// Copyright 2020-2021, University of Colorado Boulder

/**
 * All other molecules besides the collection molecules
 *
 * @author Jonathan Olson <jonathan.olson@colorado.edu>
 */

import buildAMolecule from '../../../buildAMolecule.js';

const otherMoleculesData = [
  '(1,1-diamino-2-methyl-propyl)amine|C4H13N3|18541952|3d|20|19|N 0.7892 2.0E-4 1.4511|N 1.3268 1.1844 -0.536|N 1.3198 -1.184 -0.5351|C -0.8505 0.0020 -0.437|C 0.6506 0.0029 -0.0031,0-1,1-1,2-1,3-1|C -1.6251 1.2459 0.0308,3-1|C -1.6108 -1.2514 0.0293,3-1|H -0.8885 0.0014 -1.5366,3-1|H -1.6723 1.3144 1.1221,5-1|H -1.1869 2.1701 -0.3567,5-1|H -2.6572 1.2093 -0.3369,5-1|H -1.6578 -1.3227 1.1204,6-1|H -1.1649 -2.171 -0.3607,6-1|H -2.6435 -1.2245 -0.3376,6-1|H 0.3319 -0.8171 1.8492,0-1|H 0.331 0.8162 1.8512,0-1|H 0.9478 2.0279 -0.1109,1-1|H 1.1533 1.2592 -1.5372,1-1|H 2.3111 -1.1302 -0.3045,2-1|H 0.9722 -2.0163 -0.0618,2-1',
  '(1,2,2-triamino-1-methyl-ethyl)amine|C3H12N4|19107634|3d|19|18|N 1.3084 -1.1722 0.5827|N 1.275 1.2005 0.5612|N -1.5892 1.1823 -0.0532|N -1.5841 -1.1936 -0.045|C 0.6253 -5.0E-4 0.0218,0-1,1-1|C -0.8798 -0.0032 0.4326,2-1,3-1,4-1|C 0.8444 -0.0134 -1.5002,4-1|H -0.9465 6.0E-4 1.529,5-1|H 1.9116 -0.0070 -1.7561,6-1|H 0.3939 0.8635 -1.9797,6-1|H 0.4067 -0.9044 -1.9651,6-1|H 2.2954 -1.1449 0.3293,0-1|H 0.9356 -2.0241 0.1654,0-1|H 1.208 1.1915 1.5781,1-1|H 2.2698 1.1781 0.3407,1-1|H -1.1365 2.0208 0.3083,2-1|H -2.5374 1.1825 0.3198,2-1|H -2.5465 -1.1694 0.2895,3-1|H -1.1629 -2.0275 0.3611,3-1',
  '(1,2-diamino-1-methyl-ethyl)amine|C3H11N3|19107632|3d|17|16|N 0.51 0.2078 1.4526|N 1.5119 0.7437 -0.6376|N -2.0954 -0.0699 0.0361|C 0.416 0.0125 0.0048,0-1,1-1|C -0.9159 0.5838 -0.5288,2-1,3-1|C 0.5735 -1.4779 -0.3271,3-1|H -0.9594 0.4857 -1.6211,4-1|H -0.9827 1.6567 -0.307,4-1|H 1.5578 -1.8548 -0.0222,5-1|H 0.4693 -1.6594 -1.4034,5-1|H -0.1741 -2.093 0.1866,5-1|H 0.404 1.1983 1.6681,0-1|H -0.2667 -0.2655 1.9134,0-1|H 1.4916 0.5875 -1.6448,1-1|H 2.4044 0.3749 -0.3115,1-1|H -2.1215 -1.0462 -0.2539,2-1|H -2.9347 0.3598 -0.3515,2-1',
  '(1,2-diamino-1-methyl-propyl)amine|C4H13N3|20397843|3d|20|19|N -1.3249 1.1643 0.5555|N -1.2608 -1.2103 0.597|N 1.5287 1.2555 -0.054|C -0.6353 -0.0157 0.0204,0-1,1-1|C 0.8699 0.0329 0.4273,2-1,3-1|C -0.8625 -0.0493 -1.4987,3-1|C 1.6849 -1.1774 -0.0475,4-1|H 0.9319 0.0497 1.5248,4-1|H -1.9315 -0.0493 -1.7476,5-1|H -0.4307 -0.9484 -1.9523,5-1|H -0.4153 0.8193 -1.9953,5-1|H 1.7417 -1.2285 -1.14,6-1|H 2.712 -1.124 0.3322,6-1|H 1.2569 -2.1166 0.3166,6-1|H -2.3169 1.1102 0.3272,0-1|H -0.9791 2.0064 0.0971,0-1|H -1.1891 -1.1717 1.6129,1-1|H -2.2568 -1.2122 0.3812,1-1|H 2.4967 1.2716 0.2649,2-1|H 1.08 2.071 0.3603,2-1',
  '(1,2-dichloro-1-methyl-ethyl)-dihydroxy-amine|C3H7Cl2NO2|19902014|3d|15|14|Cl 0.6072 1.7925 -0.6764|Cl 2.6583 -0.3909 0.7581|O -1.6425 0.8701 1.0218|O -1.7586 -1.2695 0.09|N -1.3423 0.0963 -0.1694,2-1,3-1|C 0.1289 0.079 -0.3378,0-1,4-1|C 0.8783 -0.4401 0.9111,1-1,5-1|C 0.4707 -0.7374 -1.5973,5-1|H 0.616 -1.4819 1.1224,6-1|H 0.6359 0.149 1.8015,6-1|H -0.1198 -0.4071 -2.4609,7-1|H 0.2705 -1.805 -1.4502,7-1|H 1.5256 -0.6393 -1.8769,7-1|H -2.2777 1.5019 0.6446,2-1|H -2.4392 -1.3618 -0.598,3-1',
  '(1,2-dichloroethylamino)methanol|C3H7Cl2NO|20471222|3d|14|13|Cl 1.2737 -1.8702 0.019|Cl 2.8992 1.0054 -0.1748|O -3.1698 0.2844 0.1057|N -0.883 -0.4611 0.2187|C 0.4799 -0.2884 -0.282,0-1,3-1|C 1.2331 0.8278 0.4415,1-1,4-1|C -1.8331 0.5022 -0.3281,2-1,3-1|H 0.4883 -0.1436 -1.3676,4-1|H -0.8914 -0.4134 1.2364,3-1|H 0.7429 1.7948 0.2958,5-1|H 1.3017 0.6419 1.5187,5-1|H -1.5654 1.5227 -0.0385,6-1|H -1.8399 0.4514 -1.4221,6-1|H -3.3575 -0.659 -0.035,2-1',
  '(1,3,3-triamino-2-methyl-allyl)amine|C4H12N4|21987785|3d|20|19|N 2.0103 0.2681 -1.1965|N 2.0282 0.1921 1.1909|N -1.5137 1.5778 0.0225|N -2.4692 -0.5612 -0.0057|C 1.2111 0.4892 0.0136,0-1,1-1|C -0.0793 -0.3371 -0.0024,4-1|C 0.1428 -1.8411 -0.0246,5-1|C -1.3302 0.2122 0.0024,2-1,3-1,5-2|H 1.0161 1.5607 0.0498,4-1|H 0.8344 -2.1248 -0.8236,6-1|H -0.7578 -2.4309 -0.2017,6-1|H 0.5614 -2.1767 0.9298,6-1|H 2.379 -0.6802 -1.2103,0-1|H 1.43 0.3813 -2.026,0-1|H 1.4704 0.2879 2.038,1-1|H 2.3604 -0.7696 1.1561,1-1|H -0.7465 2.2325 0.024,2-1|H -2.4626 1.9313 0.0274,2-1|H -2.4421 -1.5692 0.0267,3-1|H -3.3661 -0.0913 0.0061,3-1',
  '(1,3-diamino-2-methyl-propyl)amine|C4H13N3|21453590|3d|20|19|N -1.0089 0.9237 1.2194|N -2.0326 0.3031 -0.8396|N 2.1902 0.9532 -0.358|C 0.2335 -0.5946 -0.3445|C -0.7598 0.5904 -0.1806,0-1,1-1,3-1|C 1.6443 -0.2787 0.2016,2-1,3-1|C -0.2667 -1.8971 0.3018,3-1|H 0.3391 -0.7896 -1.4219,3-1|H -0.3447 1.4781 -0.6709,4-1|H 2.323 -1.1052 -0.0401,5-1|H 1.6248 -0.1926 1.2937,5-1|H -0.3732 -1.7949 1.3868,6-1|H -1.2346 -2.2001 -0.1095,6-1|H 0.4379 -2.7143 0.112,6-1|H -1.6428 1.7201 1.2663,0-1|H -0.1427 1.2244 1.6633,0-1|H -1.8737 0.1241 -1.8302,1-1|H -2.6313 1.1261 -0.7885,1-1|H 2.2479 0.8718 -1.3723,2-1|H 3.1451 1.0816 -0.026,2-1',
  '(1,3-diamino-3-keto-propyl)-hydroxy-ammonium|C3H9N3O2|6981523|3d|17|16|O 1.965 1.3662 0.106|O -1.2648 1.2535 0.7263|N 2.1018 -2.0E-4 -0.2603,0-1|N 0.6782 -1.7312 0.7962|N -2.5914 -0.3894 -0.1797|C -0.3166 -0.1725 -0.9764|C 0.8436 -0.642 -0.1584,2-1,3-1,5-1|C -1.4157 0.3156 -0.0538,1-2,4-1,5-1|H -0.0396 0.6563 -1.6373,5-1|H -0.6698 -0.9889 -1.6157,5-1|H 2.4722 -0.0568 -1.2187,2-1|H 2.7947 -0.4443 0.3572,2-1|H 1.5289 -2.2103 1.0697,3-1|H -0.102 -2.3537 0.617,3-1|H 2.8827 1.6649 -0.0138,0-1|H -3.401 -0.1545 0.3852,4-1|H -2.7008 -1.1625 -0.8279,4-1',
  '(1-amino-1-ethoxy-ethyl)amine|C4H12N2O|18415512|3d|19|18|O 0.496 0.5258 0.0173|N -1.1576 -0.7414 -1.2221|N -1.1415 -0.8355 1.1692|C -0.8441 -0.0017 0.0026,0-1,1-1,2-1|C -1.7628 1.2276 0.0436,3-1|C 1.5368 -0.4429 -0.0156,0-1|C 2.8731 0.2682 0.0050,5-1|H -1.5704 1.8292 0.9408,4-1|H -1.5716 1.8895 -0.8103,4-1|H -2.8253 0.9574 0.0361,4-1|H 1.4672 -1.1034 0.8549,5-1|H 1.463 -1.0463 -0.9263,5-1|H -1.0251 -0.1348 -2.0303,1-1|H -2.1429 -1.0021 -1.2217,1-1|H -2.1263 -1.0976 1.1591,2-1|H -1.0025 -0.2915 2.0198,2-1|H 2.9646 0.9417 -0.8535,6-1|H 2.9678 0.885 0.9048,6-1|H 3.6984 -0.4489 -0.0196,6-1',
  '(1-amino-1-methoxy-ethyl)amine|C3H10N2O|19777018|3d|16|15|O 0.8489 0.7442 0.0404|N -0.5304 -0.7804 -1.2439|N -0.5044 -0.9325 1.1443|C -0.3668 -0.0271 0.0015,0-1,1-1,2-1|C -1.502 1.0043 0.066,3-1|C 2.0546 -0.0085 -0.0084,0-1|H -1.4301 1.6078 0.9795,4-1|H -1.4373 1.7126 -0.7695,4-1|H -2.494 0.5379 0.0431,4-1|H -0.5133 -0.1386 -2.0355,1-1|H -1.4482 -1.2235 -1.2578,1-1|H -1.4213 -1.3767 1.1191,2-1|H -0.4747 -0.3945 2.0095,2-1|H 2.8929 0.6933 0.0201,5-1|H 2.1217 -0.5829 -0.9366,5-1|H 2.1372 -0.6736 0.8558,5-1',
  '(1-amino-1-methyl-2-nitro-ethyl)amine|C3H9N3O2|20142920|3d|17|16|O 1.9364 1.0959 0.0517|O 1.8824 -1.1037 0.1669|N -2.2558 0.048 -0.8181|N -1.0778 -1.2248 0.809|N 1.4237 -0.0077 -0.1933,0-1,1-2|C -1.0412 -0.0038 0.0024,2-1,3-1|C 0.1577 -0.0195 -0.9544,4-1,5-1|C -1.0254 1.2155 0.9358,5-1|H 0.1737 0.861 -1.6088,6-1|H 0.1729 -0.9115 -1.593,6-1|H -1.9513 1.2823 1.5214,7-1|H -0.2028 1.1759 1.6588,7-1|H -0.9298 2.1492 0.369,7-1|H -2.2746 0.914 -1.3559,2-1|H -3.0751 0.0742 -0.2124,2-1|H -1.8969 -1.2059 1.4155,3-1|H -0.2709 -1.2607 1.4307,3-1',
  '(1-amino-1-methyl-ethyl)amine|C3H10N2|10094875|3d|15|14|N 0.1104 -0.8514 -1.1914|N 0.1114 -0.851 1.1916|C -0.0036 -0.0109 0,0-1,1-1|C -1.3583 0.7063 4.0E-4,2-1|C 1.1401 1.007 -5.0E-4,2-1|H -1.469 1.3462 0.8839,3-1|H -1.4698 1.3459 -0.8833,3-1|H -2.1928 -0.0053 8.0E-4,3-1|H 1.0969 1.6554 0.8828,4-1|H 1.0964 1.6552 -0.884,4-1|H 2.12 0.5139 -8.0E-4,4-1|H -0.6621 -1.5158 -1.2141,0-1|H 0.0156 -0.2798 -2.0302,0-1|H -0.6611 -1.5154 1.2151,1-1|H 0.0172 -0.2791 2.0304,1-1',
  '(1-amino-1-methyl-propyl)amine|C4H12N2|22138108|3d|18|17|N -1.5758 -0.6305 -0.6926|N -0.5182 -0.3433 1.4251|C -0.4377 -0.0246 -7.0E-4,0-1,1-1|C 0.8951 -0.5391 -0.5914,2-1|C -0.5233 1.4985 -0.1787,2-1|C 2.1599 0.0391 0.0383,3-1|H 0.9265 -0.3314 -1.6695,3-1|H 0.9392 -1.6328 -0.4933,3-1|H -1.4996 1.8826 0.1437,4-1|H -0.3878 1.7873 -1.2277,4-1|H 0.2322 2.026 0.4143,4-1|H 2.1926 -0.1377 1.1173,5-1|H 2.2466 1.1141 -0.1434,5-1|H 3.0422 -0.4372 -0.4023,5-1|H -1.5263 -0.4227 -1.6895,0-1|H -1.5188 -1.6451 -0.6136,0-1|H -1.415 -0.0284 1.7926,1-1|H -0.4979 -1.3548 1.5477,1-1',
  '(1-amino-2,2-dichloro-ethylidene)urea|C3H5Cl2N3O|2777171|3d|14|13|Cl 2.5818 -1.2004 -0.9125|Cl 2.6296 0.9468 1.079|O -2.2355 1.0848 -0.2843|N -0.6673 -0.4376 0.4955|N 0.3981 1.0105 -1.1068|N -2.8689 -1.0314 0.2782|C 0.3741 0.0812 -0.0885,3-2,4-1|C 1.7168 -0.418 0.4185,0-1,1-1,6-1|C -1.9287 -0.0358 0.1208,2-2,3-1,5-1|H 1.5805 -1.1545 1.2159,7-1|H -0.4549 1.3873 -1.5051,4-1|H 1.2736 1.3466 -1.4943,4-1|H -2.6125 -1.9495 0.6254,5-1|H -3.8455 -0.8758 0.0524,5-1',
  '(1-amino-2,2-dinitro-ethyl)amine|C2H6N4O4|10130041|3d|16|15|O 1.0985 -1.9573 -0.9667|O 1.2306 1.8798 -0.9733|O 0.9609 -1.4228 1.1631|O 1.0565 1.3634 1.1579|N 0.7302 -1.2261 -0.038,0-1,2-2|N 0.8127 1.1788 -0.0424,1-1,3-2|N -2.1763 1.2508 -0.0752|N -2.2263 -1.1192 -0.0888|C -0.0618 0.0048 -0.4217,4-1,5-1|C -1.4252 0.0479 0.2852,6-1,7-1,8-1|H -0.1563 0.0064 -1.5152,8-1|H -1.303 0.0366 1.3743,9-1|H -1.6548 2.0821 0.1987,6-1|H -2.273 1.299 -1.0887,6-1|H -2.3832 -1.1127 -1.0958,7-1|H -3.1465 -1.0416 0.3423,7-1',
  '(1-amino-2,2-dinitro-vinyl)amine|C2H4N4O4|536770|3d|14|13|O 1.8941 0.3368 1.2175|O -1.5728 -1.6065 0.4814|O 2.0524 0.2745 -0.9742|O 0.3197 -2.1928 -0.4714|N 1.4089 0.233 0.0828,0-1,2-2|N -0.4612 -1.3539 -0.0020,1-1,3-2|N -2.2562 0.8523 -0.1645|N -0.4672 2.3704 -0.0834|C -0.0224 0.0267 -0.0041,4-1,5-1|C -0.8954 1.0597 -0.0821,6-1,7-1,8-2|H -2.6462 -0.0803 -0.1896,6-1|H -2.8667 1.6575 -0.2249,6-1|H -1.1571 3.1083 -0.1443,7-1|H 0.517 2.5976 -0.0263,7-1',
  '(1-amino-2-chloro-vinyl)amine|C2H5ClN2|28305470|3d|10|9|Cl -2.1799 -0.0167 0|N 1.762 -0.6376 0|N 0.4836 1.3668 0|C 0.5425 -0.0063 0,1-1,2-1|C -0.6082 -0.7062 0,0-1,3-2|H 1.8138 -1.6486 -1.0E-4,1-1|H 2.6055 -0.0787 0,1-1|H -0.4109 1.841 0,2-1|H 1.3464 1.8956 0,2-1|H -0.6488 -1.7885 0,4-1',
  '(1-amino-2-ethoxy-ethyl)amine|C4H12N2O|18935917|3d|19|18|O -0.8713 -0.1085 0.1951|N 1.6622 -1.3823 -0.2442|N 2.7111 0.7452 0.0134|C 1.5351 -0.0509 0.3412,1-1,2-1|C 0.2779 0.6409 -0.184,0-1,3-1|C -2.066 0.4975 -0.2771,0-1|C -3.2491 -0.3419 0.1556,5-1|H 1.4593 -0.1627 1.429,3-1|H 0.2009 1.6493 0.2422,4-1|H 0.3118 0.7311 -1.2779,4-1|H -2.1594 1.5073 0.1379,5-1|H -2.0418 0.5632 -1.3707,5-1|H 0.8467 -1.943 -2.0E-4,1-1|H 2.4684 -1.8535 0.1636,1-1|H 3.5387 0.3008 0.4081,2-1|H 2.6406 1.6618 0.4535,2-1|H -3.1659 -1.3591 -0.2412,6-1|H -3.2823 -0.428 1.2467,6-1|H -4.1882 0.097 -0.1926,6-1',
  '(1-amino-2-methyl-prop-1-enyl)amine|C4H10N2|21616480|3d|16|15|N 1.4472 -1.1722 2.0E-4|N 1.447 1.1723 -2.0E-4|C -0.638 0 2.0E-4|C 0.725 0 0,0-1,1-1,2-2|C -1.4906 1.25 1.0E-4,2-1|C -1.4905 -1.2502 -3.0E-4,2-1|H -2.132 1.2625 -0.888,4-1|H -2.1339 1.2612 0.8869,4-1|H -0.9301 2.1858 0.0014,4-1|H -2.1316 -1.2632 0.8881,5-1|H -0.9299 -2.1859 -0.0026,5-1|H -2.1341 -1.2609 -0.8868,5-1|H 1.0041 -2.079 0.0014,0-1|H 2.4579 -1.1132 4.0E-4,0-1|H 1.0038 2.0791 3.0E-4,1-1|H 2.4577 1.1135 4.0E-4,1-1',
  '(1-amino-2-methyl-propyl)amine|C4H12N2|21872147|3d|18|17|N -1.4917 -1.1778 0.1004|N -1.4887 1.198 0.0458|C 0.7008 -0.0022 0.302|C -0.7277 0.0012 -0.3043,0-1,1-1,2-1|C 1.4805 -1.2614 -0.0971,2-1|C 1.5268 1.2422 -0.0468,2-1|H 0.6067 -0.0189 1.3976,2-1|H -0.6356 -0.0269 -1.3969,3-1|H 1.5881 -1.3288 -1.185,4-1|H 0.9842 -2.1716 0.2542,4-1|H 2.4848 -1.2521 0.3407,4-1|H 1.6135 1.3636 -1.1317,5-1|H 2.5381 1.1681 0.3675,5-1|H 1.076 2.1503 0.3651,5-1|H -1.6209 -1.1641 1.1111,0-1|H -2.4244 -1.1293 -0.307,0-1|H -2.4096 1.1473 -0.3878,1-1|H -1.0391 2.023 -0.3478,1-1',
  '(1-amino-2-nitro-but-1-enyl)amine|C4H9N3O2|22369701|3d|18|17|O -1.5214 -1.2704 1.0082|O -1.6263 -0.6547 -1.1039|N -1.1235 -0.6424 0.023,0-1,1-2|N 1.4146 -1.6954 -0.4143|N 2.3832 0.3738 0.1381|C -0.3125 1.5662 0.6645|C 0.0348 0.1802 0.2054,2-1,5-1|C -0.4931 2.5297 -0.5008,5-1|C 1.2443 -0.3869 -0.0203,3-1,4-1,6-2|H -1.2248 1.5591 1.2748,5-1|H 0.4715 1.9522 1.3268,5-1|H 0.4152 2.5936 -1.1092,7-1|H -1.3188 2.2216 -1.1505,7-1|H -0.7183 3.5336 -0.1265,7-1|H 0.6218 -2.3082 -0.5531,3-1|H 2.3543 -2.0394 -0.5664,3-1|H 2.329 1.3504 0.3954,4-1|H 3.2824 -0.0542 -0.0428,4-1',
  '(1-amino-2-nitro-ethyl)-methyl-amine|C3H9N3O2|19031282|3d|17|16|O 1.767 -1.1509 0.5996|O 2.2174 0.3357 -0.963|N -1.3355 -0.7442 0.3593|N -1.6907 1.634 0.0968|N 1.589 -0.0608 0.0321,0-1,1-2|C -0.7802 0.515 -0.1487,2-1,3-1|C 0.5353 0.8243 0.5665,4-1,5-1|C -2.3022 -1.3532 -0.5426,2-1|H -0.598 0.441 -1.2289,5-1|H 0.4836 0.6776 1.6518,6-1|H 0.8762 1.8503 0.3805,6-1|H -0.5844 -1.4153 0.5182,2-1|H -2.5563 1.4864 -0.4195,3-1|H -1.286 2.4944 -0.2707,3-1|H -3.1688 -0.7053 -0.7055,7-1|H -2.6714 -2.2852 -0.103,7-1|H -1.8495 -1.5957 -1.5095,7-1',
  '(1-amino-2-nitro-prop-1-enyl)amine|C3H7N3O2|20280577|3d|15|14|O -1.3936 -1.0711 0.8605|O -2.0022 0.1495 -0.8689|N -1.2122 -0.1878 0.0174,0-1,1-2|N 1.1773 -1.5791 -0.2739|N 2.3915 0.4162 -0.0269|C 0.0355 0.5127 0.0729,2-1|C 1.1674 -0.216 -0.0747,3-1,4-1,5-2|C -0.1636 1.9755 0.2936,5-1|H -0.6094 2.4477 -0.5886,7-1|H -0.8223 2.1547 1.1512,7-1|H 0.7713 2.5012 0.5046,7-1|H 0.3167 -2.1085 -0.3222,3-1|H 2.068 -2.0492 -0.3753,3-1|H 2.4655 1.416 0.1007,4-1|H 3.2289 -0.141 -0.1414,4-1',
  '(1-amino-2-nitro-vinyl)amine|C2H5N3O2|189193|3d|12|11|O -1.7298 0.0688 1.1013|O -1.7302 0.0661 -1.1012|N 2.4533 -0.506 5.0E-4|N 0.9847 1.3501 -0.0015|N -1.2144 -0.1773 2.0E-4,0-1,1-2|C 1.1696 -0.0151 1.0E-4,2-1,3-1|C 0.0669 -0.7865 8.0E-4,4-1,5-2|H 0.0172 -1.8655 0.0019,6-1|H 2.6134 -1.5055 0.0012,2-1|H 3.23 0.1426 -0.0011,2-1|H 1.806 1.9424 -0.0029,3-1|H 0.0682 1.777 -0.0023,3-1',
  '(1-amino-3-methylimino-prop-1-enyl)amine|C4H9N3|20694655|3d|16|15|N 2.6765 -0.7725 1.0E-4|N 1.7104 1.3879 -0.0010|N -2.0743 -0.5216 -0.0033|C 1.553 0.0243 1.0E-4,0-1,1-1|C 0.3453 -0.5818 0.0017,3-2|C -0.9582 0.1233 8.0E-4,2-2,4-1|C -3.2527 0.3403 0.0016,2-1|H 0.2792 -1.6677 0.0024,4-1|H -0.9341 1.2248 0.0016,5-1|H 2.593 -1.7814 4.0E-4,0-1|H 3.5882 -0.333 -0.0017,0-1|H 0.9183 2.0147 -1.0E-4,1-1|H 2.6494 1.7663 -0.0012,1-1|H -3.3891 0.8174 -0.9743,6-1|H -3.1935 1.1097 0.7795,6-1|H -4.1396 -0.2672 0.2061,6-1',
  '(1-aminovinylamino)methanol|C3H8N2O|23172462|3d|14|13|O -2.6575 -0.2845 0.0046|N -0.3112 -0.416 -0.0027|N 1.4212 1.2773 0.0023|C -1.4517 0.4678 -0.0047,0-1,1-1|C 1.0265 -0.0413 0,1-1,2-1|C 1.9728 -1.0033 6.0E-4,4-2|H -0.5028 -1.4134 -0.0046,1-1|H -1.4417 1.1069 0.8839,3-1|H -1.4473 1.0949 -0.9019,3-1|H 2.4049 1.5166 0.0050,2-1|H 0.7199 2.0064 0.0025,2-1|H 1.7116 -2.0572 -0.0012,5-1|H 3.0306 -0.7586 0.0027,5-1|H -3.3916 0.3532 0.0028,0-1',
  '(1-bromo-1-methyl-ethyl)amine|C3H8BrN|18762565|3d|13|12|Br -1.851 1.0E-4 0.0673|N 0.5047 -0.0044 -1.4152|C 0.1104 0 -0.0117,0-1,1-1|C 0.6179 1.2635 0.6762,2-1|C 0.618 -1.2593 0.6834,2-1|H 0.2337 2.1718 0.1964,3-1|H 0.3089 1.297 1.7277,3-1|H 1.7128 1.3148 0.6541,3-1|H 0.2379 -2.1692 0.2035,4-1|H 0.3045 -1.2904 1.7337,4-1|H 1.713 -1.3082 0.6656,4-1|H 1.5211 0.0201 -1.4905,1-1|H 0.1672 0.8441 -1.8679,1-1',
  '(1-chloro-1-methyl-ethyl)amine|C3H8ClN|20535221|3d|13|12|Cl -1.6979 -2.0E-4 0.2408|N 0.2822 -0.0017 -1.4509|C 0.0711 1.0E-4 -0.0078,0-1,1-1|C 0.6718 1.261 0.6076,2-1|C 0.6727 -1.2592 0.6104,2-1|H 0.2405 2.171 0.1735,3-1|H 0.497 1.2958 1.6892,3-1|H 1.7559 1.3021 0.4492,3-1|H 0.2453 -2.1692 0.1725,4-1|H 0.4932 -1.2952 1.6912,4-1|H 1.7576 -1.2974 0.4561,4-1|H 1.2804 0.0237 -1.6562,1-1|H -0.1114 0.8471 -1.855,1-1',
  '(1-cyano-2-keto-2-methoxy-ethyl)-oxido-ammonium|C4H6N2O3|18413188|3d|15|14|O -1.7566 0.4448 -0.5066|O 2.7059 -0.9894 -0.3146|O -1.167 -1.3644 0.7955|N 1.4238 -1.2087 0.0457,1-1|N 1.3096 2.2326 0.4412|C 0.5253 -0.1202 -0.4205,3-1|C -0.8757 -0.4466 0.0392,0-1,2-2,5-1|C 0.9628 1.1923 0.0616,4-3,5-1|C -3.1281 0.2597 -0.1415,0-1|H 0.5646 -0.1909 -1.5131,5-1|H 1.0564 -2.1047 -0.3299,3-1|H 1.3166 -1.2909 1.0757,3-1|H -3.72 1.0309 -0.6417,8-1|H -3.25 0.3699 0.9402,8-1|H -3.4789 -0.7224 -0.4726,8-1',
  '(1-cyanoethylamino)urea|C4H8N4O|316152|3d|17|16|O -1.8704 -0.0691 1.3246|N 0.3135 1.1386 0.092|N -0.7975 0.6838 -0.5976,1-1|N -2.8648 -0.3047 -0.731|N 1.3685 -2.1147 0.05|C 1.5151 0.4746 -0.3949,1-1|C 2.7392 1.0692 0.2952,5-1|C -1.8376 0.0945 0.1057,0-2,2-1,3-1|C 1.4338 -0.9722 -0.1441,4-3,5-1|H 1.6231 0.6473 -1.4738,5-1|H 0.3787 2.1414 -0.0805,1-1|H 3.6586 0.5903 -0.0614,6-1|H 2.8241 2.1429 0.0931,6-1|H 2.6991 0.9313 1.3825,6-1|H -0.839 0.8189 -1.6027,2-1|H -3.6972 -0.7539 -0.3643,3-1|H -2.8187 -0.1624 -1.7343,3-1',
  '(1-ethyl-2-imino-vinyl)amine|C4H8N2|22722342|3d|14|13|N -0.0244 1.7159 0.2215|N 2.1694 -0.802 0.0971|C -1.244 -0.2371 -0.6466|C -2.0698 -0.8446 0.4785,2-1|C 0.019 0.4018 -0.1362,0-1,2-1|C 1.1499 -0.2339 -0.0143,1-2,4-2|H -0.9983 -1.0192 -1.3757,2-1|H -1.8506 0.5035 -1.1823,2-1|H -2.3673 -0.0835 1.2078,3-1|H -2.9802 -1.2992 0.0749,3-1|H -1.5097 -1.6235 1.007,3-1|H 0.8049 2.1794 0.5721,0-1|H -0.8933 2.2297 0.1444,0-1|H 2.0446 -1.8181 0.0262,1-1',
  '(1-hydrazino-2-nitro-vinyl)-methyl-amine|C3H8N4O2|3719471|3d|17|16|O -2.2452 -0.121 1.1174|O -2.2795 -0.0338 -1.0831|N 0.442 1.345 0.019|N 1.9507 -0.5299 -0.0706|N -1.7373 -0.2984 1.0E-4,0-1,1-2|N 2.2283 -1.8782 0.0519,3-1|C 0.6492 -0.0379 -0.0328,2-1,3-1|C -0.4298 -0.8496 -0.042,4-1,6-2|C 1.4215 2.4036 0.0401,2-1|H -0.5226 1.6601 0.0461,2-1|H -0.4535 -1.929 -0.0805,7-1|H 2.7094 0.1349 0.0245,3-1|H 2.0454 2.3726 -0.8583,8-1|H 2.0615 2.3218 0.9238,8-1|H 0.9202 3.3758 0.0723,8-1|H 3.1085 -2.0704 -0.4243,5-1|H 2.3904 -2.0865 1.0365,5-1',
  '(1-hydroperoxy-1-methyl-ethyl)-methyl-diazene|C4H10N2O2|154635|3d|18|17|O -1.0794 0.7399 -0.799|O -0.8828 1.9345 0.0096,0-1|N 0.7343 -0.4461 0.4639|N 1.5213 0.137 -0.3104,2-2|C -0.6742 -0.3785 0.014,0-1,2-1|C -1.5517 -0.404 1.2731,4-1|C -0.9689 -1.6371 -0.8142,4-1|C 2.9015 0.0542 0.1632,3-1|H -1.3185 0.4321 1.9421,5-1|H -1.4004 -1.3251 1.8471,5-1|H -2.6138 -0.3225 1.016,5-1|H -0.7334 -2.5521 -0.2603,6-1|H -2.0207 -1.6709 -1.1201,6-1|H -0.3737 -1.6385 -1.7349,6-1|H 3.5567 0.5753 -0.5409,7-1|H 3.2327 -0.9874 0.229,7-1|H 3.0097 0.5296 1.1438,7-1|H -0.0116 2.1604 -0.3587,1-1',
  '(1-hydroxy-1-methyl-ethyl)urea|C4H10N2O2|11542774|3d|18|17|O -2.0354 -1.1363 0.08|O 1.5709 1.2292 -0.0222|N 0.2395 -0.6828 0.0122|N 2.5291 -0.8544 0.0103|C -1.0859 -0.0707 0.0043,0-1,2-1|C -1.3062 0.8331 1.217,4-1|C -1.3575 0.6756 -1.3002,4-1|C 1.4455 0.0064 -0.0015,1-2,2-1,3-1|H -1.1145 0.2874 2.1483,5-1|H -0.6581 1.7144 1.2025,5-1|H -2.3468 1.1743 1.2632,5-1|H -1.2284 0.0098 -2.1617,6-1|H -0.6891 1.5321 -1.432,6-1|H -2.3917 1.0366 -1.3357,6-1|H 0.2769 -1.6971 0.0116,2-1|H -1.802 -1.6729 0.8565,0-1|H 2.4103 -1.8616 0.028,3-1|H 3.4801 -0.5011 0.0024,3-1',
  '(1-isocyanato-2-methoxy-ethylidene)amine|C4H6N2O2|21445944|3d|14|13|O -2.1249 0.1355 0.3886|O 3.1539 0.5701 -0.3154|N 0.9677 0.4136 0.5326|N 0.3228 -1.7987 0.0262|C -1.1413 0.0464 -0.6236,0-1|C 0.1122 -0.5207 -0.0062,2-1,3-2,4-1|C -3.3495 0.6645 -0.1091,0-1|C 2.0589 0.4892 0.1069,1-2,2-2|H -0.932 1.0372 -1.0417,4-1|H -1.4807 -0.6228 -1.4221,4-1|H -4.0658 0.7075 0.7156,6-1|H -3.755 0.0169 -0.8925,6-1|H -3.199 1.6769 -0.496,6-1|H 1.212 -1.9849 0.502,3-1',
  '(1-isocyano-1-methyl-ethyl)amine|C4H8N2|18737007|3d|14|13|N -0.9083 -9.0E-4 -1.3929|N 1.015 0 0.0021|C -0.424 0 -0.0119,0-1,1-1|C -0.935 1.2573 0.6943,2-1|C -0.9352 -1.2563 0.6958,2-1|C 2.1876 0 0.0126,1-3|H -0.5666 2.1665 0.2046,3-1|H -2.0302 1.2978 0.7046,3-1|H -0.5879 1.2898 1.7335,3-1|H -0.5668 -2.1662 0.2072,4-1|H -2.0303 -1.2968 0.7061,4-1|H -0.5881 -1.2875 1.7351,4-1|H -0.5394 0.8139 -1.8815,0-1|H -0.5393 -0.8163 -1.8805,0-1',
  '(1-methoxy-1-methyl-ethyl)amine|C4H11NO|17866908|3d|17|16|O -0.8406 -0.6586 0.3596|N 0.516 0.1552 -1.4706|C 0.3735 0.0115 -0.018,0-1,1-1|C 1.5105 -0.8868 0.4883,2-1|C 0.4912 1.3883 0.6469,2-1|C -2.0506 -0.0096 -0.0061,0-1|H 1.4449 -1.8895 0.0485,3-1|H 1.4426 -1.0225 1.5742,3-1|H 2.4972 -0.4715 0.2552,3-1|H -0.2422 2.0979 0.2479,4-1|H 1.4848 1.8259 0.4971,4-1|H 0.3037 1.3153 1.7242,4-1|H 0.3499 -0.745 -1.9181,1-1|H -0.1866 0.7969 -1.8327,1-1|H -2.8801 -0.6479 0.3121,5-1|H -2.1269 0.1203 -1.0887,5-1|H -2.1568 0.9503 0.5052,5-1',
  '(1-methoxy-1-methyl-ethyl)phosphine|C4H11OP|21134306|3d|17|16|P 0.9469 1.7134 0.0722|O -0.9317 -0.3679 0.61|C 0.3397 -0.0854 -0.0112,0-1,1-1|C 0.3657 -0.5628 -1.4738,2-1|C 1.3525 -0.9272 0.7902,2-1|C -2.0731 0.2298 0.0126,1-1|H -0.2702 0.0576 -2.1159,3-1|H 1.3768 -0.5392 -1.8967,3-1|H -0.0142 -1.5882 -1.5519,3-1|H 1.3595 -0.6376 1.8485,4-1|H 2.374 -0.8373 0.4031,4-1|H 1.0738 -1.9879 0.7673,4-1|H 2.079 1.5558 -0.7624,0-1|H 0.1024 2.2299 -0.9389,0-1|H -2.9416 -0.0154 0.6307,5-1|H -2.2512 -0.1762 -0.9865,5-1|H -1.9858 1.3181 -0.0275,5-1',
  '(1-methoxy-2-nitro-vinyl)-methyl-amine|C4H8N2O3|3758565|3d|17|16|O -0.4459 1.3627 0.3068|O 2.5629 -0.9715 -0.632|O 1.9221 0.6574 0.7048|N -1.9872 -0.3709 0.1313|N 1.7096 -0.3582 0.0261,1-1,2-2|C -0.649 -0.0062 0.139,0-1,3-1|C -2.4997 -1.712 -0.0233,3-1|C 0.3816 -0.8599 7.0E-4,4-1,5-2|C -0.9944 2.2586 -0.6535,0-1|H -2.6532 0.3739 0.3069,3-1|H -2.1991 -2.1368 -0.9863,6-1|H -3.5932 -1.6955 0.0113,6-1|H -2.1458 -2.3616 0.7834,6-1|H 0.3299 -1.9242 -0.179,7-1|H -0.571 3.2511 -0.4761,8-1|H -2.0811 2.3235 -0.5476,8-1|H -0.7317 1.9434 -1.6682,8-1',
  '(1-methyl-1-nitroso-ethyl)urea|C4H9N3O2|21119283|3d|18|17|O 2.0333 1.5794 0.0207|O -2.1038 -0.9801 0.0255|N -0.3301 0.5344 -0.0157|N 2.1465 0.3486 0.0011,0-2|N -2.5026 1.2772 -0.016|C 0.8173 -0.3911 -0.0064,2-1,3-1|C 0.7968 -1.2671 1.2555,5-1|C 0.8139 -1.2716 -1.2653,5-1|C -1.6714 0.1702 7.0E-4,1-2,2-1,4-1|H 0.7852 -0.6513 2.1631,6-1|H 1.6793 -1.9164 1.3093,6-1|H -0.0851 -1.9149 1.2897,6-1|H 0.8253 -0.6592 -2.1753,7-1|H 1.6906 -1.9297 -1.2997,7-1|H -0.0751 -1.9091 -1.3134,7-1|H -0.1256 1.529 -0.043,2-1|H -2.1336 2.2219 -0.0362,4-1|H -3.512 1.1755 -0.0075,4-1',
  '(1-methyl-1-phosphino-ethyl)phosphine|C3H10P2|23418295|3d|15|14|P -1.5669 -0.9909 0.0213|P 1.5485 -1.0152 0.0012|C -0.0013 0.0842 8.0E-4,0-1,1-1|C 0.0225 0.9786 1.2487,2-1|C -0.0028 0.9432 -1.272,2-1|H 0.0259 0.3932 2.1768,3-1|H 0.9129 1.6192 1.2652,3-1|H -0.8518 1.6399 1.2844,3-1|H -0.0159 0.3319 -2.1832,4-1|H 0.8858 1.5845 -1.3233,4-1|H -0.8794 1.6016 -1.3091,4-1|H -1.4458 -1.4458 1.3558,0-1|H -2.4866 0.0458 0.3083,0-1|H 1.128 -1.8878 -1.0303,1-1|H 1.147 -1.8601 1.0628,1-1',
  '(1-methyl-2-nitro-ethyl)amine|C3H8N2O2|23450661|3d|15|14|O -1.7581 -1.0464 -0.2762|O -1.8346 0.974 0.5994|N 2.3305 0.8282 -0.1355|N -1.2962 0.0923 -0.0911,0-1,1-2|C 1.1177 0.1138 0.2723,2-1|C -0.0023 0.4167 -0.7195,3-1,4-1|C 1.443 -1.3787 0.3506,4-1|H 0.8479 0.4644 1.2763,4-1|H 0.0817 -0.1578 -1.6483,5-1|H -0.0493 1.4815 -0.9778,5-1|H 1.7176 -1.7827 -0.6304,6-1|H 2.2786 -1.5628 1.0356,6-1|H 0.5887 -1.9514 0.7251,6-1|H 3.0709 0.6658 0.546,2-1|H 2.1544 1.8321 -0.1326,2-1',
  '(1-methyl-2-nitroso-ethyl)amine|C3H8N2O|22057579|3d|14|13|O -2.2876 -0.2167 0.3825|N 2.156 0.6565 0.2301|N -1.5112 0.2261 -0.4668,0-2|C 0.9667 0.0207 -0.3434,1-1|C -0.2705 0.772 0.1491,2-1,3-1|C 0.9466 -1.4586 0.0484,3-1|H 1.0308 0.0887 -1.4366,3-1|H -0.2327 1.827 -0.145,4-1|H -0.3597 0.7271 1.2415,4-1|H 0.8522 -1.5844 1.133,5-1|H 1.869 -1.9585 -0.2687,5-1|H 0.1146 -1.9873 -0.428,5-1|H 2.2073 1.6271 -0.0766,1-1|H 2.9944 0.1987 -0.1253,1-1',
  '(1-methyl-3-nitro-propyl)amine|C4H10N2O2|21064898|3d|18|17|O -2.5376 -0.916 -0.5165|O -2.3458 0.7514 0.9109|N 2.7976 -0.9466 0.5569|N -1.9266 0.0484 -0.0245,0-1,1-2|C 1.8707 -0.1913 -0.2898,2-1|C 0.44 -0.391 0.2357,4-1|C -0.5981 0.3706 -0.5751,3-1,5-1|C 2.3 1.2745 -0.2976,4-1|H 1.9375 -0.5837 -1.3116,4-1|H 0.2008 -1.4637 0.2249,5-1|H 0.3855 -0.078 1.288,5-1|H -0.5934 0.0771 -1.6297,6-1|H -0.4794 1.4559 -0.5055,6-1|H 2.1825 1.733 0.6906,7-1|H 3.351 1.3745 -0.5926,7-1|H 1.7139 1.8563 -1.0159,7-1|H 3.7431 -0.871 0.1839,2-1|H 2.5574 -1.9368 0.5298,2-1',
  '(1E)-1,3-dichlorobuta-1,3-diene|C4H4Cl2|12583667|3d|10|9|Cl 1.5796 -1.5042 1.0E-4|Cl -2.995 0.1275 3.0E-4|C -0.3348 0.489 -3.0E-4|C 1.0787 0.1576 1.0E-4,0-1,2-1|C -1.3546 -0.3764 -2.0E-4,1-1,2-2|C 2.0261 1.1065 1.0E-4,3-2|H -0.566 1.5538 -2.0E-4,2-1|H -1.2686 -1.4541 -1.0E-4,4-1|H 3.0828 0.8569 2.0E-4,5-1|H 1.7752 2.163 -1.0E-4,5-1',
  '(1E)-1-(methylhydrazono)acetone|C4H8N2O|11251967|3d|15|14|O -1.628 -1.3308 -0.0362|N 1.9964 0.5266 -0.0028|N 0.8404 -0.1328 0.2209,1-1|C -1.5363 -0.1134 -0.0374,0-2|C -2.682 0.8396 0.0997,3-1|C -0.1868 0.5033 -0.2222,2-2,3-1|C 3.1963 -0.2925 -0.0221,1-1|H -2.8142 1.3951 -0.8319,4-1|H -2.4935 1.5275 0.9278,4-1|H -3.5973 0.2802 0.3129,4-1|H -0.1749 1.4798 -0.7381,5-1|H 4.0779 0.3422 -0.1517,6-1|H 3.1669 -1.0129 -0.8456,6-1|H 3.3119 -0.8377 0.9201,6-1|H 1.9528 1.0995 -0.8456,1-1',
  '(1E)-1-carbamoylimino-3-methyl-urea|C3H6N4O2|6480203|3d|15|14|O 1.4566 -1.4386 -5.0E-4|O -2.378 1.3435 -5.0E-4|N 2.2655 0.7144 7.0E-4|N 0.0036 0.3745 1.0E-4|N -0.9165 -0.4685 2.0E-4,3-2|N -3.1845 -0.7873 0|C 3.6638 0.3548 -8.0E-4,2-1|C 1.2465 -0.2251 8.0E-4,0-2,2-1,3-1|C -2.1571 0.1322 0,1-2,4-1,5-1|H 2.0158 1.6984 -0.0229,2-1|H 3.9504 0.0787 -1.0187,6-1|H 3.8339 -0.4921 0.6691,6-1|H 4.2469 1.2177 0.3287,6-1|H -3.0005 -1.7849 3.0E-4,5-1|H -4.1556 -0.4937 -2.0E-4,5-1',
  '(1E)-1-ethylidene-2-methyl-guanidine|C4H9N3|20668684|3d|16|15|N 0.4364 -0.0802 0.4494|N -1.7101 -0.3059 -0.1753|N -0.7953 1.9 -0.01|C -0.7439 0.5237 0.0622,0-1,1-2,2-1|C 1.4539 0.141 -0.3165,0-2|C 2.7905 -0.4527 -0.0027,4-1|C -1.4314 -1.726 -0.0071,1-1|H 1.3882 0.7609 -1.2287,4-1|H 3.5187 0.3548 0.108,5-1|H 3.0983 -1.09 -0.8356,5-1|H 2.7518 -1.042 0.9166,5-1|H -1.1439 -1.9723 1.021,6-1|H -0.6735 -2.0828 -0.7129,6-1|H -2.3481 -2.2864 -0.2196,6-1|H 0.0106 2.4723 0.2173,2-1|H -1.6474 2.3784 -0.2811,2-1',
  '(1E)-1-ethylidene-3-methyl-urea|C4H8N2O|20614224|3d|15|14|O -0.6613 -1.4129 1.0E-4|N -1.5487 0.7102 -3.0E-4|N 0.7201 0.4542 -1.0E-4|C -2.9433 0.3297 4.0E-4,1-1|C -0.4979 -0.1932 -3.0E-4,0-2,1-1,2-1|C 1.7905 -0.2673 -2.0E-4,2-2|C 3.1406 0.3793 3.0E-4,5-1|H -1.3248 1.7004 -0.0213,1-1|H -3.3311 0.4537 -1.0136,3-1|H -3.4805 0.9953 0.6801,3-1|H -3.0671 -0.7081 0.3186,3-1|H 1.7738 -1.3713 -5.0E-4,5-1|H 3.6886 0.0538 -0.8876,6-1|H 3.6881 0.0532 0.8884,6-1|H 3.0547 1.4686 6.0E-4,6-1',
  '(1E)-1-ethylidene-3-methylene-guanidine|C4H7N3|20742841|3d|14|13|N 0.6243 -0.329 0.4718|N -1.4664 0.5157 -0.4896|N -1.1515 -1.6847 0.0197|C 2.9073 0.3642 0.0413|C 1.4854 0.1428 -0.3678,0-2,3-1|C -0.66 -0.4872 7.0E-4,0-1,1-1,2-2|C -1.7391 1.4782 0.3238,1-2|H 3.1533 1.4205 -0.0934,3-1|H 3.5575 -0.2317 -0.6043,3-1|H 3.0645 0.08 1.0846,3-1|H 1.2183 0.3994 -1.4083,4-1|H -2.1056 -1.655 -0.3567,2-1|H -2.3769 2.3117 -0.0089,6-1|H -1.3654 1.5182 1.3613,6-1',
  '(1E)-1-ethylidene-3-methylene-urea|C4H6N2O|20742843|3d|13|12|O 0.7007 1.4196 -0.0569|N -0.7118 -0.3689 -0.3346|N 1.6025 -0.6852 -0.243|C -3.0885 -0.3682 0.1332|C -1.7088 0.1981 0.2588,1-2,3-1|C 0.5415 0.206 -0.1877,0-2,1-1,2-1|C 2.6644 -0.4014 0.4302,2-2|H -3.7446 0.3923 -0.2978,3-1|H -3.0916 -1.2585 -0.5003,3-1|H -3.4572 -0.6245 1.1296,3-1|H -1.5988 1.105 0.8789,4-1|H 3.5253 -1.0873 0.4029,6-1|H 2.7703 0.5027 1.0531,6-1',
  '(1E)-1-fluorobuta-1,3-diene|C4H5F|11378441|3d|10|9|F 2.3845 0.2549 3.0E-4|C 0.0467 0.268 -3.0E-4|C -1.2353 -0.3931 2.0E-4,1-1|C 1.2048 -0.3931 -2.0E-4,0-1,1-2|C -2.4008 0.2634 0,2-2|H 0.062 1.3543 -4.0E-4,1-1|H -1.2465 -1.4799 7.0E-4,2-1|H 1.3473 -1.4638 1.0E-4,3-1|H -3.3369 -0.2849 4.0E-4,4-1|H -2.4508 1.3472 -5.0E-4,4-1',
  '(1E)-1-hydrazono-2-methyl-isourea|C2H6N4O|18726478|3d|13|12|O 1.0935 0.8004 -0.1726|N -0.8579 -0.3869 -0.4262|N -1.4888 0.3394 0.3663,1-2|N 1.0666 -1.5177 0.1967|N -2.7838 0.346 0.0274,2-1|C 0.4724 -0.4119 -0.1054,0-1,1-1,3-2|C 2.498 0.8306 0.1139,0-1|H 2.8346 1.8661 0.0094,6-1|H 3.0521 0.2201 -0.6055,6-1|H 2.6879 0.515 1.1442,6-1|H 2.0582 -1.3935 0.4011,3-1|H -3.0801 -0.1983 -0.7733,4-1|H -3.4275 0.896 0.5826,4-1',
  '(1E)-1-nitrobuta-1,3-diene|C4H5NO2|12616451|3d|12|11|O -2.6062 -0.6493 -4.0E-4|O -1.5423 1.2792 -2.0E-4|N -1.5737 0.0389 1.0E-4,0-1,1-2|C 0.7598 0.1196 7.0E-4|C -0.3323 -0.6461 4.0E-4,2-1,3-2|C 2.091 -0.4425 -4.0E-4,3-1|C 3.2037 0.3002 -2.0E-4,5-2|H 0.7314 1.2065 0.0014,3-1|H -0.4066 -1.7233 -5.0E-4,4-1|H 2.1852 -1.5252 -0.0015,5-1|H 4.1783 -0.1765 -0.0010,6-1|H 3.1734 1.3846 9.0E-4,6-1',
  '(1E)-2,2-dichloroacetaldoxime|C2H3Cl2NO|12631478|3d|9|8|Cl 1.7792 -1.4596 -0.1585|Cl 1.7786 1.4598 -0.1584|O -2.6019 1.0E-4 -0.3262|N -1.4775 -3.0E-4 0.5029,2-1|C 0.942 1.0E-4 0.3795,0-1,1-1|C -0.4204 -1.0E-4 -0.2394,3-2,4-1|H 0.8825 0 1.4713,4-1|H -0.4859 1.0E-4 -1.3435,5-1|H -3.3243 -1.0E-4 0.3244,2-1',
  '(1E)-2-(hydroxyamino)acetaldehyde hydrazone|C2H7N3O|10011841|3d|13|12|O -1.7294 -1.1632 -0.1357|N -1.8634 0.2009 0.3419,0-1|N 1.4009 -0.0623 -0.445|N 2.497 -0.4135 0.2536,2-1|C -0.8001 0.949 -0.3088,1-1|C 0.495 0.489 0.2939,2-2,4-1|H -0.914 2.0149 -0.0903,4-1|H -0.8024 0.8086 -1.3947,4-1|H 0.6288 0.657 1.3802,5-1|H -2.7622 0.4581 -0.0638,1-1|H -1.7572 -1.6336 0.7146,0-1|H 3.0691 -1.0396 -0.3098,3-1|H 2.2465 -0.9131 1.1062,3-1',
  '(1E)-2-(hydroxyamino)acetaldoxime|C2H6N2O2|10080326|3d|12|11|O 1.7385 -1.1554 0.1446|O -2.4975 -0.4094 -0.2939|N 1.8546 0.1993 -0.3634,0-1|N -1.3935 -0.0656 0.4902,1-1|C 0.8007 0.9548 0.2939,2-1|C -0.5027 0.4763 -0.2714,3-2,4-1|H 0.9042 2.0166 0.0515,4-1|H 0.8261 0.8367 1.3821,4-1|H -0.6674 0.6161 -1.3558,5-1|H 2.7601 0.4696 0.0184,2-1|H 1.7519 -1.6431 -0.6963,0-1|H -3.0928 -0.8006 0.3677,1-1',
  '(1E)-2-[(2E)-2-hydroximinoethoxy]acetaldoxime|C4H8N2O3|21667470|3d|17|16|O -0.0037 -0.1122 7.0E-4|O -4.2526 0.9538 0.0274|O 4.2517 0.956 -0.0286|N -3.3339 -0.0135 -0.3872,1-1|N 3.3348 -0.0126 0.3871,2-1|C -1.1561 -0.9054 0.2027,0-1|C 1.1588 -0.9093 -0.202,0-1|C -2.3155 0.0226 0.4048,3-2,5-1|C 2.3164 0.0206 -0.4049,4-2,6-1|H -1.3369 -1.5534 -0.6612,5-1|H -1.0425 -1.5092 1.109,5-1|H 1.337 -1.5549 0.6642,6-1|H 1.0421 -1.5131 -1.1077,6-1|H -2.2577 0.722 1.258,7-1|H 2.2572 0.7191 -1.2589,8-1|H -4.9638 0.8403 -0.6255,1-1|H 4.9632 0.8446 0.6245,2-1',
  '(1E)-2-[[(2E)-2-hydroximinoethyl]amino]acetaldoxime|C4H9N3O2|20447763|3d|18|17|O -4.2764 -0.9534 0.0287|O 4.2763 -0.9547 -0.0265|N -0.0011 0.0887 0.0119|N -3.3585 0.0123 -0.3916,0-1|N 3.3633 0.0207 0.3822,1-1|C -1.1831 0.914 0.1993,2-1|C 1.1826 0.9111 -0.2058,2-1|C -2.3415 -0.0154 0.4037,3-2,5-1|C 2.3384 -0.0234 -0.4019,4-2,6-1|H -1.3715 1.55 -0.6721,5-1|H -1.0911 1.5391 1.0938,5-1|H 1.3775 1.5743 0.6437,6-1|H 1.08 1.5063 -1.119,6-1|H 0.1418 -0.4894 0.8408,2-1|H -2.2936 -0.7056 1.2661,7-1|H 2.2794 -0.7332 -1.2476,8-1|H -4.9862 -0.8466 -0.6269,0-1|H 4.9928 -0.8344 0.6194,1-1',
  '(1E)-2-amino-3-keto-butyraldoxime|C4H8N2O2|17822389|3d|16|15|O 1.3952 1.2002 0.9222|O -3.1462 0.5574 0.062|N 0.5398 -1.7925 0.552|N -2.0372 0.0504 -0.6198,1-1|C 0.2763 -0.5946 -0.2356,2-1|C 1.4224 0.3676 0.0153,0-2,4-1|C -1.0593 -0.0652 0.2161,3-2,4-1|C 2.609 0.2767 -0.9122,5-1|H 0.2282 -0.8321 -1.3037,4-1|H -1.1666 0.2153 1.2805,6-1|H 2.2924 0.5031 -1.9333,7-1|H 3.3696 1.0015 -0.609,7-1|H 3.0409 -0.7257 -0.8642,7-1|H 1.4109 -2.223 0.2429,2-1|H -0.1873 -2.4854 0.3753,2-1|H -3.8084 0.6026 -0.6483,1-1',
  '(1E)-2-amino-N-hydroxy-2-keto-acetimidic acid ethyl ester|C4H8N2O3|22744090|3d|17|16|O 1.0366 0.4052 0.0203|O -1.6518 1.1522 1.1398|O -1.6818 -1.834 -0.0071|N -1.6468 1.1768 -1.19|N -0.3204 -1.5203 -0.0142,2-1|C 2.216 -0.4082 -0.0154,0-1|C 3.4348 0.4897 -0.0029,5-1|C -0.1493 -0.2405 0.0145,0-1,4-2|C -1.2372 0.7791 0.0551,1-2,3-1,7-1|H 2.2334 -1.0655 0.861,5-1|H 2.2141 -1.0148 -0.9278,5-1|H 3.4234 1.1668 -0.8635,6-1|H 3.4421 1.1168 0.8947,6-1|H 4.3553 -0.0999 -0.0295,6-1|H -1.2373 0.8038 -2.0407,3-1|H -2.3826 1.8662 -1.3031,3-1|H -1.6585 -2.8056 -0.0307,2-1',
  '(1E)-2-aminooxyacetaldoxime|C2H6N2O2|22364545|3d|12|11|O -1.5631 0.5328 -0.024|O 2.8121 0.3387 -0.0135|N -2.9039 -0.0132 -0.1863,0-1|N 1.6481 -0.3311 -0.3988,1-1|C -0.6856 -0.5463 0.2282,0-1|C 0.6923 0.019 0.3945,3-2,4-1|H -0.9513 -1.0474 1.1657,4-1|H -0.6925 -1.2641 -0.6,4-1|H 0.8468 0.7331 1.2234,5-1|H -3.0328 -0.555 0.6664,2-1|H -2.7876 -0.6588 -0.9655,2-1|H 3.4531 0.0070 -0.6648,1-1',
  '(1E)-2-chloroacetaldoxime|C2H4ClNO|11400728|3d|9|8|Cl 2.3489 -0.623 -0.1172|O -2.2497 -0.4158 0.1052|N -1.1439 0.2527 -0.4259,1-1|C 1.1873 0.6987 0.0656,0-1|C -0.1426 0.0874 0.3722,2-2,3-1|H 1.1566 1.2816 -0.858,3-1|H 1.5004 1.3279 0.9019,3-1|H -0.2304 -0.4945 1.3078,4-1|H -2.9308 -0.228 -0.5625,1-1',
  '(1E)-2-ethoxyacetaldoxime|C4H9NO2|19038312|3d|16|15|O -1.0538 -0.1627 -0.1385|O 3.3041 -0.5905 -0.0587|N 2.2237 0.1139 0.4784,1-1|C -2.333 0.4015 0.1322,0-1|C -0.0295 0.8103 -0.091,0-1|C -3.3782 -0.6915 0.065,3-1|C 1.2667 0.119 -0.3875,2-2,4-1|H -2.3334 0.8529 1.1305,3-1|H -2.5587 1.1761 -0.6092,3-1|H -0.1944 1.5687 -0.8631,4-1|H 0.0119 1.2813 0.8968,4-1|H -3.3811 -1.162 -0.9238,5-1|H -3.1584 -1.4804 0.792,5-1|H -4.3755 -0.2919 0.2686,5-1|H 1.3618 -0.3708 -1.3731,6-1|H 3.9532 -0.5322 0.6626,1-1',
  '(1E)-2-hydrazino-2-methyl-propionaldoxime|C4H11N3O|13303445|3d|19|18|O 2.8735 -0.1057 -0.2512|N -1.4662 -0.7457 -0.564|N -0.901 -1.9372 -0.0231,1-1|N 1.6708 0.0728 0.4369,0-1|C -0.732 0.3948 -0.0131,1-1|C -0.9199 0.4508 1.5045,4-1|C -1.2402 1.6828 -0.6638,4-1|C 0.7151 0.1873 -0.4262,3-2,4-1|H -0.435 1.343 1.9195,5-1|H -1.9819 0.5051 1.7723,5-1|H -0.4854 -0.4083 2.0284,5-1|H -0.682 2.5524 -0.2973,6-1|H -1.1187 1.6626 -1.7537,6-1|H -2.3017 1.8493 -0.4476,6-1|H -1.4023 -0.7649 -1.5813,1-1|H 0.9231 0.1446 -1.5131,7-1|H -1.5579 -2.7033 -0.1669,2-1|H -0.0662 -2.1947 -0.549,2-1|H 3.5085 -0.1788 0.4813,0-1',
  '(1E)-2-hydroxy-2-methyl-propionaldoxime|C4H9NO2|12400207|3d|16|15|O 0.9643 -0.2454 -1.38|O -2.7678 0.0489 0.265|N -1.5532 -0.0715 -0.4146,1-1|C 0.865 0.0067 0.012,0-1|C 1.5503 1.3309 0.3344,3-1|C 1.5322 -1.1494 0.7492,3-1|C -0.5909 0.0798 0.4341,2-2,3-1|H 2.6005 1.3145 0.0221,4-1|H 1.5056 1.5628 1.4039,4-1|H 1.0738 2.1549 -0.2095,4-1|H 1.0313 -2.0989 0.5258,5-1|H 2.5761 -1.2637 0.436,5-1|H 1.507 -1.0066 1.8349,5-1|H -0.7896 0.2688 1.5055,6-1|H 0.5786 -1.12 -1.5589,0-1|H -3.4082 -0.0795 -0.4551,1-1',
  '(1E)-2-hydroxyacetaldoxime|C2H5NO2|13332643|3d|10|9|O -2.1395 -0.5237 0.1711|O 2.2294 -0.3441 -0.0737|N 1.0907 0.3252 0.3815,1-1|C -1.2727 0.5553 -0.116,0-1|C 0.092 -0.0127 -0.3629,2-2,3-1|H -1.6196 1.052 -1.0255,3-1|H -1.2714 1.2643 0.7162,3-1|H 0.1985 -0.7183 -1.2064,4-1|H -1.8715 -0.8957 1.0288,0-1|H 2.9059 -0.0221 0.5458,1-1',
  '(1E)-2-hydroxypropionaldoxime|C3H7NO2|13217238|3d|13|12|O 1.612 1.2085 0.1481|O -2.5737 -0.0466 0.2988|N -1.4323 -0.0033 -0.5056,1-1|C 0.992 0.0279 -0.3312,0-1|C 1.7938 -1.1737 0.1314,3-1|C -0.3918 -0.0127 0.2585,2-2,3-1|H 0.9472 0.0638 -1.4245,3-1|H 1.875 -1.199 1.2243,4-1|H 1.3318 -2.1098 -0.1977,4-1|H 2.8152 -1.1273 -0.2607,4-1|H -0.4734 -0.0472 1.3603,5-1|H 1.1423 1.9659 -0.2414,0-1|H -3.2822 -0.0357 -0.3668,1-1',
  '(1E)-2-ketoacetohydrazonic acid ethyl ester|C4H8N2O2|20845283|3d|16|15|O -0.9363 0.4726 -0.1302|O 2.0888 1.4044 0.4249|N 0.6438 -1.2634 0.0642|N 1.9608 -1.5297 -0.0121,2-1|C -2.0023 -0.4544 0.1128,0-1|C -3.3203 0.2893 0.0771,4-1|C 0.3196 -0.0278 -0.1333,0-1,2-2|C 1.2459 1.1089 -0.4034,1-2,6-1|H -1.9955 -1.2301 -0.661,4-1|H -1.8667 -0.9175 1.0965,4-1|H -3.3364 1.0814 0.833,5-1|H -3.463 0.7742 -0.8943,5-1|H -4.1578 -0.3899 0.2593,5-1|H 1.0951 1.6211 -1.3665,7-1|H 2.4919 -0.9121 0.6005,3-1|H 2.1281 -2.4818 0.3085,3-1',
  '(1E)-2-ketobutyraldoxime|C4H7NO2|9570538|3d|14|13|O 0.6488 1.3838 -0.0859|O -3.0325 -0.4085 0.0143|N -1.8516 0.2965 0.2578,1-1|C 1.6147 -0.854 -0.011|C 2.9799 -0.21 0.149,3-1|C 0.5119 0.1707 -0.0956,0-2,3-1|C -0.8714 -0.3785 -0.2285,2-2,5-1|H 1.5997 -1.4564 -0.9254,3-1|H 1.4153 -1.5064 0.8455,3-1|H 3.209 0.4422 -0.7002,4-1|H 3.0235 0.3979 1.0588,4-1|H 3.7583 -0.9765 0.2116,4-1|H -0.9631 -1.3451 -0.7515,6-1|H -3.6964 0.1781 0.4144,1-1',
  '(1E)-2-methoxyacetaldoxime|C3H7NO2|18548923|3d|13|12|O -1.5699 -0.493 -0.0049|O 2.8077 -0.3615 -0.0022|N 1.6528 0.3048 0.4153,1-1|C -0.6767 0.5847 -0.202,0-1|C 0.6933 0.0087 -0.3954,2-2,3-1|C -2.9072 -0.0437 0.1893,0-1|H -0.9456 1.135 -1.1094,3-1|H -0.6849 1.257 0.6623,3-1|H 0.8387 -0.6649 -1.259,4-1|H -3.5465 -0.9188 0.3321,5-1|H -3.2565 0.5066 -0.6896,5-1|H -2.9721 0.5875 1.0808,5-1|H 3.4523 -0.0722 0.6655,1-1',
  '(1E)-2-methyl-2-nitro-propionaldoxime|C4H8N2O3|20195617|3d|17|16|O -0.7924 1.7514 -0.1968|O -2.4719 0.3993 0.2569|O 3.1231 0.4715 0.3346|N -1.2795 0.6344 0.0209,0-1,1-2|N 2.0448 -0.1168 -0.3309,2-1|C -0.359 -0.5295 -0.0258,3-1|C -0.8569 -1.5523 0.9873,5-1|C -0.3968 -1.0673 -1.45,5-1|C 0.9887 0.0093 0.4037,4-2,5-1|H -1.8283 -1.981 0.7138,6-1|H -0.1493 -2.387 1.063,6-1|H -0.9475 -1.124 1.9935,6-1|H -1.4067 -1.3797 -1.7411,7-1|H 0.2617 -1.9372 -1.5568,7-1|H -0.0645 -0.3171 -2.1779,7-1|H 1.0415 0.4995 1.3954,8-1|H 3.8475 0.3207 -0.2959,2-1',
  '(1E)-2-methylpropionaldehyde hydrazone|C4H10N2|10964410|3d|16|15|N -1.4457 -0.0021 0.4593|N -2.5918 0.0014 -0.2469,0-1|C 0.9845 0 0.3187|C 1.7258 -1.257 -0.1184,2-1|C 1.7236 1.2587 -0.1174,2-1|C -0.3963 -9.0E-4 -0.2953,0-2,2-1|H 0.8872 -4.0E-4 1.4107,2-1|H 2.725 -1.2957 0.3277,3-1|H 1.1808 -2.1558 0.1906,3-1|H 1.8361 -1.299 -1.2078,3-1|H 1.8339 1.3017 -1.2067,4-1|H 1.177 2.1563 0.1922,4-1|H 2.7227 1.2988 0.3286,4-1|H -0.4523 -0.0021 -1.4012,5-1|H -3.3673 0.233 0.371,1-1|H -2.5684 0.7047 -0.9843,1-1',
  '(1E)-2-nitroacetaldoxime|C2H4N2O3|12312794|3d|11|10|O -1.6774 -1.2619 -0.1785|O -2.1048 0.8693 -0.5377|O 2.8813 -0.0015 -0.6038|N -1.4574 -0.0491 -6.0E-4,0-1,1-2|N 1.8729 -0.3288 0.3061,2-1|C -0.3766 0.3258 0.9202,3-1|C 0.862 0.4462 0.0943,4-2,5-1|H -0.2868 -0.4452 1.6894,5-1|H -0.6257 1.2895 1.3712,5-1|H 0.8778 1.2246 -0.6906,6-1|H 3.5782 -0.6334 -0.3587,2-1',
  '(1E)-3-(hydroxyamino)propionaldehyde hydrazone|C3H9N3O|10441655|3d|16|15|O 2.9886 0.7068 -0.1709|N 2.4522 -0.5757 0.2432,0-1|N -2.2108 -0.0452 0.4458|N -3.353 -0.0522 -0.2668,2-1|C 0.1865 0.3411 0.3557|C 1.1178 -0.6445 -0.3384,1-1,4-1|C -1.1813 0.2697 -0.2686,2-2,4-1|H 0.1141 0.1263 1.428,4-1|H 0.5377 1.3719 0.2343,4-1|H 0.731 -1.6626 -0.2128,5-1|H 1.1542 -0.4564 -1.4189,5-1|H -1.2479 0.5085 -1.3472,6-1|H 3.0754 -1.2122 -0.2521,1-1|H 3.2953 1.0375 0.6903,0-1|H -3.4396 0.7909 -0.8332,3-1|H -4.1471 -0.0746 0.3702,3-1',
  '(1E)-3-(hydroxyamino)propionaldoxime|C3H8N2O2|10419144|3d|15|14|O -2.9931 0.6941 0.1899|O 3.3449 -0.0614 0.317|N -2.4463 -0.5773 -0.2447,0-1|N 2.2045 -0.0422 -0.4894,1-1|C -0.1892 0.3614 -0.3495|C -1.1098 -0.6426 0.3322,2-1,4-1|C 1.189 0.2681 0.2445,3-2,4-1|H -1.1438 -0.471 1.4154,5-1|H -0.7151 -1.6555 0.1898,5-1|H -0.5369 1.3884 -0.1918,4-1|H -0.1365 0.1777 -1.4286,4-1|H 1.2877 0.4821 1.3241,6-1|H -3.0623 -1.2266 0.2428,2-1|H -3.3049 1.0348 -0.6655,0-1|H 4.0343 -0.3013 -0.3251,1-1',
  '(1E)-3-hydroxybutyraldoxime|C4H9NO2|20523325|3d|16|15|O 1.4284 1.3968 0.146|O -3.0708 0.2272 -0.3388|N -1.9505 0.0474 0.4762,1-1|C 1.433 0.0558 -0.3411,0-1|C 0.3459 -0.7501 0.3676,3-1|C 2.8134 -0.5251 -0.0704,3-1|C -0.9994 -0.4519 -0.2395,2-2,4-1|H 1.2519 0.0907 -1.4215,3-1|H 0.5146 -1.8241 0.2314,4-1|H 0.3195 -0.5261 1.4395,4-1|H 3.0402 -0.5147 1.0016,5-1|H 3.5872 0.0751 -0.5612,5-1|H 2.8909 -1.5537 -0.4356,5-1|H -1.1312 -0.685 -1.3115,6-1|H 2.1088 1.89 -0.3433,0-1|H -3.712 0.5999 0.2897,1-1',
  '(1E)-3-ketobutyraldoxime|C4H7NO2|20193310|3d|14|13|O -1.3473 1.3461 -0.0047|O 3.0669 0.3814 -0.0129|N 1.964 -0.3748 -0.417,1-1|C -0.3361 -0.8287 0.2215|C -1.4908 0.1244 0.0058,0-2,3-1|C -2.8461 -0.5027 -0.1904,4-1|C 0.9894 -0.1456 0.3976,2-2,3-1|H -0.2842 -1.5136 -0.6309,3-1|H -0.5346 -1.4005 1.1337,3-1|H -3.112 -1.0847 0.6954,5-1|H -3.5965 0.2788 -0.3386,5-1|H -2.8277 -1.1461 -1.0735,5-1|H 1.0906 0.5435 1.2555,6-1|H 3.7277 0.1365 -0.6824,1-1',
  '(1E)-3-methoxypropionaldoxime|C4H9NO2|19038265|3d|16|15|O -1.5525 -0.4714 -0.295|O 2.7673 -0.9455 0.256|N 1.8635 -0.1786 -0.4832,1-1|C 3.0E-4 1.3537 -0.1684|C -1.364 0.8298 0.2466,0-1,3-1|C 1.0827 0.4391 0.3383,2-2,3-1|C -2.7973 -1.0271 0.1057,0-1|H 0.1675 2.3497 0.2527,3-1|H 0.0696 1.4133 -1.2601,3-1|H -2.1459 1.5008 -0.1266,4-1|H -1.4311 0.7823 1.3402,4-1|H 1.1767 0.3301 1.4339,5-1|H -2.8925 -2.0188 -0.3447,6-1|H -3.6263 -0.4039 -0.2436,6-1|H -2.8375 -1.1333 1.1941,6-1|H 3.2949 -1.3585 -0.4483,1-1',
  '(1E)-4-(hydroxyamino)butyraldehyde hydrazone|C4H11N3O|10080383|3d|19|18|O 2.765 -0.9814 -0.7759|N 2.6562 -0.3744 0.5366,0-1|N -2.3276 -0.201 0.4094|N -3.0402 -1.2342 -0.0777,2-1|C 0.8467 1.0917 -0.2301|C -0.6295 1.4603 -0.1007,4-1|C 1.2421 -0.0565 0.7001,1-1,4-1|C -1.5128 0.2954 -0.4617,2-2,5-1|H 1.0489 0.8218 -1.2743,4-1|H 1.4532 1.9781 -0.0061,4-1|H -0.8548 1.7954 0.9176,5-1|H -0.8639 2.2794 -0.7888,5-1|H 1.0694 0.2425 1.7401,6-1|H 0.6364 -0.9514 0.5171,6-1|H -1.4261 -0.0911 -1.495,7-1|H 2.9012 -1.1635 1.1334,1-1|H 3.5021 -0.4582 -1.1336,0-1|H -3.4842 -1.7299 0.6929,3-1|H -2.4396 -1.8997 -0.5631,3-1',
  '(1E)-4-(hydroxyamino)butyraldoxime|C4H10N2O2|10329279|3d|18|17|O -3.4435 0.0343 -0.342|O 3.324 0.9764 0.1705|N -2.498 0.905 0.3296,0-1|N 2.4034 0.1949 -0.5317,1-1|C -0.8063 -0.869 0.3675|C -1.1859 0.5114 -0.1714,2-1,4-1|C 0.5548 -1.3361 -0.1432,4-1|C 1.6515 -0.4169 0.3206,3-2,6-1|H -0.7946 -0.8419 1.465,4-1|H -1.5529 -1.6168 0.074,4-1|H -0.4598 1.2597 0.1635,5-1|H -1.1735 0.5168 -1.2681,5-1|H 0.7708 -2.3327 0.2563,6-1|H 0.558 -1.3989 -1.2367,6-1|H -2.7577 1.8085 -0.0641,2-1|H 1.7834 -0.3007 1.4114,7-1|H -3.9541 -0.271 0.427,0-1|H 3.8274 1.3841 -0.5544,1-1',
  '(1E)-N,N-dimethylformohydrazonic acid methyl ester|C4H10N2O|20535616|3d|17|16|O 2.0219 0.3127 0.363|N -1.378 -0.0229 -0.2517|N -0.2649 0.4184 0.3903,1-1|C -2.5049 0.9109 -0.1768,1-1|C -1.8408 -1.3581 0.1492,1-1|C 0.8186 -0.0214 -0.1486,0-1,2-2|C 3.1481 -0.2395 -0.3253,0-1|H -2.2017 1.8974 -0.5454,3-1|H -2.8664 1.0288 0.851,3-1|H -3.3358 0.5781 -0.8084,3-1|H -1.0446 -2.0997 0.0209,4-1|H -2.6791 -1.686 -0.4755,4-1|H -2.1547 -1.3763 1.1989,4-1|H 0.8766 -0.6767 -1.0343,5-1|H 4.0563 0.0972 0.1818,6-1|H 3.1703 0.1159 -1.3601,6-1|H 3.1122 -1.3327 -0.294,6-1',
  '(1E)-N-(dimethylammonio)acetimidate|C4H10N2O|20676007|3d|17|16|O 2.4049 0.513 0.3031|N -1.088 -0.0337 -0.1666|N 0.0831 0.6795 0.3517,1-1|C -2.202 0.918 -0.4821,1-1|C -1.5149 -1.1223 0.7712,1-1|C 1.238 0.1532 0.0373,0-1,2-2|C 1.079 -1.1077 -0.8146,5-1|H -0.8957 -0.4407 -1.0836,1-1|H -2.4916 1.4349 0.4369,3-1|H -1.8344 1.6287 -1.2272,3-1|H -3.0371 0.3418 -0.8893,3-1|H -2.1267 -0.6732 1.5598,4-1|H -2.104 -1.8439 0.1993,4-1|H -0.6519 -1.6026 1.2371,4-1|H 0.7396 -0.8652 -1.8285,6-1|H 2.0744 -1.5515 -0.9737,6-1|H 0.5122 -1.9229 -0.3711,6-1',
  '(1E)-N-(methoxymethyl)formimidic acid methyl ester|C4H9NO2|12361256|3d|16|15|O -1.9894 0.3304 -0.6189|O 2.0432 -0.0724 0.4126|N -0.0932 -0.8857 0.4468|C -1.356 -0.9167 -0.3052,0-1,2-1|C -2.3939 1.0334 0.5483,0-1|C 0.8199 -0.2028 -0.1407,1-1,2-2|C 2.9693 0.7139 -0.343,1-1|H -2.0716 -1.5343 0.2511,3-1|H -1.1928 -1.4388 -1.2561,3-1|H -1.5271 1.3115 1.1548,4-1|H -3.0903 0.4303 1.1388,4-1|H -2.9046 1.9486 0.2369,4-1|H 0.7072 0.316 -1.1062,5-1|H 3.9141 0.7491 0.2059,6-1|H 2.5922 1.7344 -0.4602,6-1|H 3.1468 0.2541 -1.3201,6-1',
  '(1E)-N-(trimethylammonio)formimidate|C4H10N2O|20676044|3d|17|16|O 2.7424 -0.0643 -0.0679|N -0.8481 -0.0044 -0.0316|N 0.4984 -0.4926 -0.4627,1-1|C -1.0411 1.4724 -0.3577,1-1|C -0.9025 -0.1667 1.4886,1-1|C -1.9698 -0.8401 -0.6377,1-1|C 1.5208 0.0957 0.069,0-1,2-2|H -0.9133 1.5934 -1.4371,3-1|H -2.0545 1.7586 -0.0602,3-1|H -0.3112 2.0768 0.1857,3-1|H -0.622 -1.1953 1.7364,4-1|H -0.2399 0.5509 1.978,4-1|H -1.9304 0.0274 1.8124,4-1|H -1.8116 -1.883 -0.3486,5-1|H -2.9282 -0.4704 -0.2624,5-1|H -1.9127 -0.7333 -1.7244,5-1|H 1.4248 0.9241 0.7879,6-1',
  '(1E)-N-aminoformimidoyl chloride|CH3ClN2|22240486|3d|7|6|Cl 1.9955 -0.1078 -6.0E-4|N -1.7967 0.1111 -7.0E-4|N -0.5693 -0.4427 7.0E-4,1-1|C 0.3704 0.4393 7.0E-4,0-1,2-2|H -1.8677 0.8499 -0.6994,1-1|H -2.4867 -0.5995 -0.2366,1-1|H 0.2008 1.5309 0.0034,3-1',
  '(1E)-N-carbomethoxyformimidic acid aminomethyl ester|C4H8N2O3|22763410|3d|17|16|O 1.939 0.4167 0.0050|O -2.5662 0.7576 -3.0E-4|O -1.7086 -1.3687 -0.0023|N 4.3216 0.2665 -0.0097|N -0.3465 0.5222 0.0020|C 3.0669 -0.4721 0.0055,0-1,3-1|C 0.7293 -0.1824 0.0025,0-1,4-2|C -1.5448 -0.1527 -5.0E-4,1-1,2-2,4-1|C -3.8907 0.2128 -0.0023,1-1|H 3.0292 -1.0926 0.9074,5-1|H 3.0156 -1.1184 -0.878,5-1|H 0.7783 -1.283 0.0021,6-1|H 5.1 -0.3897 -0.0559,3-1|H 4.3702 0.827 -0.8593,3-1|H -4.6 1.0447 -0.0020,8-1|H -4.0539 -0.3884 0.8972,8-1|H -4.0521 -0.3862 -0.9036,8-1',
  '(1E)-N-formylformohydrazonic acid ethyl ester|C4H8N2O2|9601340|3d|16|15|O -1.5837 0.3082 -0.0045|O 3.3737 0.9128 -0.0014|N 0.6985 0.1341 -5.0E-4|N 1.7277 -0.7417 0.0027,2-1|C -2.8021 -0.4415 -0.0041,0-1|C -3.9721 0.5191 0.0062,4-1|C -0.456 -0.4333 -5.0E-4,0-1,2-2|C 3.0139 -0.2577 0.0020,1-2,3-1|H -2.8446 -1.0686 -0.9017,4-1|H -2.8385 -1.0797 0.886,4-1|H -4.9224 -0.0221 0.0065,5-1|H -3.9327 1.165 0.8895,5-1|H -3.9393 1.1757 -0.8694,5-1|H -0.6361 -1.5211 0.0013,6-1|H 1.5223 -1.736 0.0053,3-1|H 3.7404 -1.0867 0.0047,7-1',
  '(1E)-N-hydroxyformimidic acid isopropyl ester|C4H9NO2|11094554|3d|16|15|O -0.3076 -0.6824 -0.0831|O 3.005 0.3058 0.1826|N 1.931 -0.3341 -0.4403,1-1|C -1.4497 0.0539 0.3479,0-1|C -1.3666 1.4715 -0.1988,3-1|C -2.6962 -0.6496 -0.0947,3-1|C 0.8841 -0.1653 0.2864,0-1,2-2|H -1.4499 0.0875 1.445,3-1|H -2.2752 2.0357 0.036,4-1|H -0.5207 2.026 0.2204,4-1|H -1.2347 1.4649 -1.2868,4-1|H -3.5971 -0.1253 0.2388,5-1|H -2.7249 -1.6704 0.3021,5-1|H -2.7325 -0.7411 -1.1861,5-1|H 0.8538 0.3985 1.2327,6-1|H 3.73 0.1198 -0.4377,1-1',
  '(1E)-N-hydroxyformimidic acid methyl ester|C2H5NO2|14955860|3d|10|9|O -1.1363 -0.4697 -4.0E-4|O 2.2134 0.4124 -3.0E-4|N 1.153 -0.4967 2.0E-4,1-1|C -2.2823 0.3867 0,0-1|C 0.0522 0.1673 4.0E-4,0-1,2-2|H -2.2894 1.0101 -0.8994,3-1|H -2.2896 1.009 0.9001,3-1|H -3.1772 -0.2414 -6.0E-4,3-1|H -0.0232 1.2666 4.0E-4,4-1|H 2.9817 -0.1833 -4.0E-4,1-1',
  '(1E)-N-hydroxyformimidoyl chloride|CH2ClNO|17862302|3d|6|5|Cl -2.0055 -0.0906 0.0020|O 1.8237 0.13 0.0023|N 0.5544 -0.4676 -0.0020,1-1|C -0.3726 0.4282 -0.0024,0-1,2-2|H -0.1653 1.5112 -0.0031,3-1|H 2.4049 -0.6493 0.0022,1-1',
  '(1E)-N-iminoformohydrazonic acid methyl ester|C2H5N3O|21131453|3d|11|10|O -1.67 0.4827 0|N 0.6185 0.415 0|N 1.6662 -0.4941 0,1-1|N 2.7451 0.125 0,2-2|C -2.8509 -0.3248 0,0-1|C -0.5089 -0.2038 0,0-1,1-2|H -3.7186 0.3403 6.0E-4,4-1|H -2.884 -0.9472 0.8995,4-1|H -2.8845 -0.9462 -0.9001,4-1|H -0.6327 -1.2992 0,5-1|H 3.546 -0.5161 0,3-1',
  '(1E)-N-isocyanoformimidic acid ethyl ester|C4H6N2O|20828459|3d|13|12|O -1.1859 0.3812 1.0E-4|N 1.0797 0.7209 -2.0E-4|N 2.3716 0.0446 2.0E-4,1-1|C -2.2023 -0.6252 -2.0E-4,0-1|C -3.5597 0.0448 3.0E-4,3-1|C 0.0783 -0.0857 -3.0E-4,0-1,1-2|C 3.4183 -0.4805 1.0E-4,2-3|H -2.0972 -1.2502 -0.8943,3-1|H -2.097 -1.2509 0.8934,3-1|H -3.6724 0.6869 0.8801,4-1|H -3.6726 0.6876 -0.879,4-1|H -4.3624 -0.6979 0,4-1|H 0.1607 -1.1836 -2.0E-4,5-1',
  '(1E)-N-methoxyformimidic acid ethyl ester|C4H9NO2|20535604|3d|16|15|O -1.1273 0.3408 0|O 2.2388 -0.4938 -2.0E-4|N 1.1615 0.4023 2.0E-4,1-1|C -2.2604 -0.5323 0,0-1|C -3.5246 0.3004 -2.0E-4,3-1|C 0.0706 -0.2782 2.0E-4,0-1,2-2|C 3.4414 0.2608 -1.0E-4,1-1|H -2.2332 -1.1659 -0.8937,3-1|H -2.2334 -1.1656 0.894,3-1|H -3.557 0.952 0.8792,4-1|H -3.5569 0.9517 -0.8798,4-1|H -4.413 -0.3373 -1.0E-4,4-1|H 0.0129 -1.3784 1.0E-4,5-1|H 4.286 -0.4333 -4.0E-4,6-1|H 3.4993 0.8844 0.8974,6-1|H 3.4992 0.885 -0.8974,6-1',
  '(1E)-N-methoxyformimidoyl chloride|C2H4ClNO|20534134|3d|9|8|Cl 2.5484 0.2755 4.0E-4|O -1.1845 -0.4936 3.0E-4|N -0.0389 0.3137 -5.0E-4,1-1|C -2.3226 0.3552 1.0E-4,1-1|C 0.9976 -0.4508 -3.0E-4,0-1,2-2|H -3.2202 -0.2689 8.0E-4,3-1|H -2.3305 0.9811 -0.8976,3-1|H -2.33 0.9822 0.8971,3-1|H 0.9407 -1.5525 4.0E-4,4-1',
  '(1E)-but-2-ynal hydrazone|C4H6N2|17794259|3d|12|11|N -1.6001 0.4575 -0.0011|N -2.9143 0.1633 0.0011,0-1|C 3.1366 0.2841 4.0E-4|C -0.8648 -0.5951 -2.0E-4,0-2|C 1.7081 -0.0273 0,2-1|C 0.5345 -0.2826 -2.0E-4,3-1,4-3|H 3.7288 -0.6048 -0.2373,2-1|H 3.3675 1.0541 -0.7418,2-1|H 3.4546 0.6516 0.9807,2-1|H -1.1943 -1.6472 -9.0E-4,3-1|H -3.1316 -0.5543 0.6916,1-1|H -3.4458 0.9962 0.247,1-1',
  '(1E)-but-2-ynal oxime|C4H5NO|10197618|3d|11|10|O 2.9332 -0.1083 -6.0E-4|N 1.591 -0.4962 6.0E-4,0-1|C -3.1448 -0.2597 -4.0E-4|C 0.8672 0.563 1.0E-4,1-2|C -1.7119 0.0312 2.0E-4,2-1|C -0.5348 0.2699 2.0E-4,3-1,4-3|H -3.7093 0.5635 0.4475,2-1|H -3.3578 -1.168 0.5713,2-1|H -3.5116 -0.4071 -1.0207,2-1|H 1.2211 1.6056 -0.0011,3-1|H 3.3854 -0.9689 -7.0E-4,0-1',
  '(1E)-but-3-enal oxime|C4H7NO|11194293|3d|13|12|O -2.6866 0.4586 0.2583|N -1.5551 0.1539 -0.5023,0-1|C 0.6444 -0.8573 -0.2751|C 1.7072 -0.0811 0.4335,2-1|C -0.6828 -0.4067 0.2673,1-2,2-1|C 2.5728 0.7326 -0.1817,3-2|H 0.7605 -1.9241 -0.061,2-1|H 0.6764 -0.7121 -1.3598,2-1|H 1.788 -0.2032 1.511,3-1|H -0.8815 -0.5912 1.3392,4-1|H 3.3285 1.2624 0.3877,5-1|H 2.5437 0.8847 -1.255,5-1|H -3.265 0.8679 -0.4073,0-1',
  '(1E)-but-3-ynal oxime|C4H5NO|23050425|3d|11|10|O 2.6766 0.6138 -0.1239|N 1.6551 -0.1453 0.4523,0-1|C -0.5873 -0.9479 -0.0308|C 0.6638 -0.1926 -0.3737,1-2,2-1|C -1.7333 -0.0359 0.0179,2-1|C -2.675 0.7079 0.0582,4-3|H -0.7411 -1.7061 -0.8054,2-1|H -0.4601 -1.4601 0.9283,2-1|H 0.6985 0.3073 -1.3591,3-1|H 3.3573 0.5837 0.5695,0-1|H -3.5101 1.3677 0.094,5-1',
  '(1E)-butyraldehyde hydrazone|C4H10N2|20703198|3d|16|15|N 1.4761 -0.0317 -0.4499|N 2.5361 -0.5045 0.2322,0-1|C -1.9314 0.2718 0.2695|C -0.7078 1.0157 -0.2562,2-1|C -1.9333 -1.1996 -0.1203,2-1|C 0.5603 0.4483 0.3247,0-2,3-1|H -1.9761 0.3495 1.3624,2-1|H -2.8355 0.749 -0.1254,2-1|H -0.7649 2.0678 0.0428,3-1|H -0.6683 0.9735 -1.35,3-1|H -1.8707 -1.3175 -1.2067,4-1|H -2.8589 -1.6759 0.2187,4-1|H -1.0969 -1.7387 0.3348,4-1|H 0.6555 0.4728 1.427,5-1|H 2.8479 0.1619 0.9377,1-1|H 3.3114 -0.653 -0.4109,1-1',
  '(1E)-formohydrazonic acid ethyl ester|C3H8N2O|14931714|3d|14|13|O -0.5681 0.3451 -0.0051|N 1.7165 0.4837 -6.0E-4|N 2.8384 -0.2603 0.0030,1-1|C -1.6739 -0.5627 -0.0031,0-1|C -2.9632 0.2307 0.0053,3-1|C 0.6503 -0.2365 4.0E-4,0-1,1-2|H -1.6307 -1.1917 -0.8994,3-1|H -1.6237 -1.1981 0.8884,3-1|H -3.8315 -0.4341 0.0067,4-1|H -3.0118 0.8778 0.8874,4-1|H -3.0194 0.884 -0.8717,4-1|H 0.6178 -1.3395 0.0072,5-1|H 2.789 -1.0071 -0.689,2-1|H 3.6339 0.3278 -0.2381,2-1',
  '(1E)-nitroformaldoxime|CH2N2O3|21734915|3d|8|7|O 2.4761 -0.2193 -3.0E-4|O -1.0572 1.2193 -1.0E-4|O -1.9648 -0.7927 -4.0E-4|N -1.0026 -0.0151 3.0E-4,1-1,2-2|N 1.2107 0.3715 0,0-1|C 0.3378 -0.5637 4.0E-4,3-1,4-2|H 0.4559 -1.6581 4.0E-4,5-1|H 3.0561 0.5609 -6.0E-4,0-1',
  '(1E)-propionaldehyde hydrazone|C3H8N2|14684667|3d|13|12|N 1.119 -0.2383 0.3867|N 2.2529 0.3252 -0.0713,0-1|C -1.243 -0.5925 -0.0548|C -2.239 0.5356 0.1326,2-1|C 0.1102 -0.03 -0.3932,0-2,2-1|H -1.558 -1.2349 -0.8833,2-1|H -1.1795 -1.201 0.8528,2-1|H -1.9322 1.1969 0.9498,3-1|H -2.3205 1.1444 -0.7741,3-1|H -3.2302 0.1356 0.3673,3-1|H 0.1849 0.5532 -1.3308,4-1|H 2.3962 0.1156 -1.0584,1-1|H 3.0477 -0.0543 0.4396,1-1',
  '(1E,2R,4E)-2-hydroxysuccinaldoxime|C4H8N2O3|9589469|3d|17|16|O 0.0816 -1.5656 -0.1405|O 3.9929 0.3655 -0.2728|O -4.0098 -0.0444 0.2483|N 2.861 0.1499 0.517,1-1|N -2.8517 0.1773 -0.5008,2-1|C 0.4762 -0.2799 0.3108,0-1|C -0.5077 0.7595 -0.2107,5-1|C 1.8454 -0.0235 -0.2609,3-2,5-1|C -1.888 0.4613 0.3096,4-2,6-1|H 0.5053 -0.2846 1.4057,5-1|H -0.2221 1.7619 0.1255,6-1|H -0.5357 0.7592 -1.3069,6-1|H 1.9388 0.0038 -1.3619,7-1|H -2.0325 0.5034 1.4043,8-1|H 0.6657 -2.2177 0.2832,0-1|H 4.6829 0.4815 0.4021,1-1|H -4.6573 -0.246 -0.4482,2-1',
  '(1E,3E)-1,4-difluorobuta-1,3-diene|C4H4F2|22465951|3d|10|9|F -2.9899 -0.1802 -8.0E-4|F 2.9899 0.1801 -7.0E-4|C -0.6552 -0.3006 5.0E-4|C 0.6553 0.3007 3.0E-4,2-1|C -1.7817 0.4129 4.0E-4,0-1,2-2|C 1.7816 -0.4129 3.0E-4,1-1,3-2|H -0.7198 -1.3851 3.0E-4,2-1|H 0.72 1.3852 -1.0E-4,3-1|H -1.8748 1.4889 4.0E-4,4-1|H 1.8747 -1.489 4.0E-4,5-1',
  '(1E,3E)-buta-1,3-diene-1,4-diol|C4H6O2|21195049|3d|12|11|O -3.0285 0.1826 3.0E-4|O 3.0422 -0.1531 0|C -0.6562 0.2997 -4.0E-4|C 0.6494 -0.3162 2.0E-4,2-1|C -1.7926 -0.4036 -2.0E-4,0-1,2-2|C 1.7857 0.3904 1.0E-4,1-1,3-2|H -0.7034 1.3858 -5.0E-4,2-1|H 0.6994 -1.4018 4.0E-4,3-1|H -1.85 -1.4833 2.0E-4,4-1|H 1.823 1.4723 -3.0E-4,5-1|H -3.6839 -0.5368 5.0E-4,0-1|H 3.673 0.5879 -3.0E-4,1-1',
  '(1E,3Z)-N,N\'-dihydroxymalonimidoyl chloride|C3H4Cl2N2O2|21854279|3d|13|12|Cl -1.9062 -1.8932 0.4785|Cl 1.8542 -1.6123 -0.02|O -1.6608 1.8889 -0.0746|O 2.8899 0.6784 0.5974|N -2.1287 0.6764 0.4314,2-1|N 1.6605 0.9578 0.0024,3-1|C -0.3002 -0.2514 -1.0181|C -1.455 -0.3184 -0.0491,0-1,4-2,6-1|C 1.0462 -0.1261 -0.3478,1-1,5-2,6-1|H -0.3097 -1.1445 -1.6535,6-1|H -0.4272 0.6043 -1.6894,6-1|H -2.2487 2.5251 0.3662,2-1|H 3.2179 1.5711 0.7983,3-1',
  '(1Z)-1,2,3-trichlorobuta-1,3-diene|C4H3Cl3|6433283|3d|10|9|Cl -0.5885 -1.7246 -0.5466|Cl 2.2652 -0.9025 0.5937|Cl -2.9289 0.2651 0.2135|C -0.2443 -0.0916 -0.0533,0-1|C 1.1545 0.2779 -0.0223,1-1,3-1|C -1.2725 0.7101 0.2527,2-1,3-2|C 1.6145 1.4656 -0.4378,4-2|H -1.1561 1.7385 0.5716,5-1|H 2.6722 1.7078 -0.3978,6-1|H 0.9557 2.2303 -0.8371,6-1',
  '(1Z)-1,2,3-trifluorobuta-1,3-diene|C4H3F3|23233665|3d|10|9|F 0.5884 -1.5381 2.0E-4|F -1.4347 1.4437 2.0E-4|F 2.555 0.2831 1.0E-4|C 0.2733 -0.2231 -2.0E-4,0-1|C -1.1234 0.1274 -1.0E-4,1-1,3-1|C 1.265 0.6669 -2.0E-4,2-1,3-2|C -2.1236 -0.7598 -1.0E-4,4-2|H 1.1784 1.7434 -2.0E-4,5-1|H -3.1541 -0.421 1.0E-4,6-1|H -1.9448 -1.8297 -2.0E-4,6-1',
  '(1Z)-1,2-difluorobuta-1,3-diene|C4H4F2|18317121|3d|10|9|F -0.0679 -1.3441 -1.0E-4|F -2.3739 0.0295 4.0E-4|C -0.0366 0.0075 -3.0E-4,0-1|C 1.254 0.6491 1.0E-4,2-1|C -1.1914 0.6723 -3.0E-4,1-1,2-2|C 2.4157 -0.0141 2.0E-4,3-2|H 1.2756 1.7359 2.0E-4,3-1|H -1.329 1.7436 -3.0E-4,4-1|H 3.3547 0.5294 5.0E-4,5-1|H 2.4615 -1.098 2.0E-4,5-1',
  '(1Z)-1-[amino(methoxy)methylene]-3-methoxy-urea|C4H9N3O3|21442276|3d|19|18|O -1.7219 -0.6278 0.6716|O 2.7521 -0.0902 0.1417|O 0.6245 0.8043 1.4934|N 1.5886 0.3264 -0.5295,1-1|N -0.5786 1.0281 -0.4709|N -2.8965 0.4942 -0.881|C -1.6759 0.3634 -0.2717,0-1,4-2,5-1|C 0.5415 0.7189 0.2686,2-2,3-1,4-1|C -2.0449 -1.9584 0.24,0-1|C 3.4111 -1.0589 -0.6623,1-1|H 1.5458 0.2209 -1.537,3-1|H -1.3676 -2.6525 0.7447,8-1|H -1.926 -2.0735 -0.8421,8-1|H -3.0724 -2.1877 0.5343,8-1|H 4.2948 -1.4098 -0.1224,9-1|H 3.7356 -0.6151 -1.6089,9-1|H 2.7548 -1.915 -0.8495,9-1|H -3.046 1.1852 -1.6082,5-1|H -3.693 -0.0718 -0.61,5-1',
  '(1Z)-1-[amino(methoxy)methylene]-3-methyl-urea|C4H9N3O2|13229061|3d|18|17|O -1.5251 0.7596 0.2871|O 0.9341 0.938 0.9182|N 2.1446 -0.4855 -0.4292|N -0.0265 -0.9911 0.0781|N -2.4201 -1.2754 -0.0408|C -1.254 -0.5688 0.0973,0-1,3-2,4-1|C 0.9993 -0.0861 0.2397,1-2,2-1,3-1|C 3.3879 0.251 -0.407,2-1|C -2.2402 1.4583 -0.7434,0-1|H 2.118 -1.3636 -0.9382,2-1|H 4.0418 -0.2048 0.3404,7-1|H 3.2151 1.3 -0.1547,7-1|H 3.851 0.1749 -1.3935,7-1|H -1.761 2.4299 -0.8898,8-1|H -3.271 1.6165 -0.4156,8-1|H -2.2239 0.9103 -1.6909,8-1|H -2.4086 -2.2788 -0.1879,4-1|H -3.3276 -0.828 0.0253,4-1',
  '(1Z)-1-cyano-N-hydroxy-formimidoyl chloride|C2HClN2O|13081529|3d|7|6|Cl 0.6467 -1.7748 2.0E-4|O 2.1793 0.6109 2.0E-4|N 0.8148 0.9109 0,1-1|N -2.4432 0.3171 3.0E-4|C 0.1052 -0.1665 -5.0E-4,0-1,2-2|C -1.3028 0.1025 -2.0E-4,3-3,4-1|H 2.5744 1.4991 5.0E-4,1-1',
  '(1Z)-2-amino-N-hydroxy-2-keto-acetimidoyl chloride|C2H3ClN2O2|13093841|3d|10|9|Cl 0.8366 -1.6802 0.0508|O -1.7528 0.1083 -1.1397|O 2.445 0.4316 0.0112|N -1.756 0.2048 1.1879|N 1.1328 0.9092 -0.0387,2-1|C -1.1933 0.0931 -0.0558,1-2,3-1|C 0.2878 -0.0669 -0.0157,0-1,4-2,5-1|H -2.7581 0.3178 1.3002,3-1|H -1.2023 0.1794 2.0383,3-1|H 2.9549 1.2589 -0.013,2-1',
  '(1Z)-2-diazonio-1-hydroxy-buta-1,3-dien-1-olate|C4H4N2O2|21952952|3d|12|11|O -1.8792 1.0446 0|O -2.0141 -1.2778 -1.0E-4|N 0.7068 1.1472 3.0E-4|N 1.173 2.1101 -2.0E-4,2-3|C 0.0657 -0.1757 2.0E-4,2-1|C 0.9509 -1.3324 -2.0E-4,4-1|C -1.2921 -0.2379 0,0-1,1-1,4-2|C 2.2889 -1.2781 1.0E-4,5-2|H 0.4945 -2.3191 -6.0E-4,5-1|H 2.8673 -2.1966 -3.0E-4,7-1|H 2.8419 -0.3461 6.0E-4,7-1|H -2.8396 0.8868 -1.0E-4,0-1',
  '(1Z)-N,2-diketoacetohydrazonic acid hydroxy ester|C2H2N2O4|23392156|3d|10|9|O -0.5263 1.2638 0.47|O -1.4683 1.6616 -0.564,0-1|O -2.0206 -1.426 -0.4761|O 3.038 -0.3497 -0.2459|N 0.8556 -0.6088 0.0788|N 2.0012 0.2845 -0.0257,3-2,4-1|C -0.289 -0.0578 0.3088,0-1,4-2|C -1.5906 -0.7675 0.4542,2-2,6-1|H -2.0906 -0.6415 1.4273,7-1|H -2.2224 1.8003 0.0344,1-1',
  '(1Z)-N-hydroxy-2-keto-acetimidoyl chloride|C2H2ClNO2|14785488|3d|8|7|Cl 0.9657 -1.6451 -0.0038|O 2.0011 0.8008 0|O -2.1764 0.5456 -0.0051|N 0.6107 0.9388 -4.0E-4,1-1|C 0.0365 -0.2171 0.0041,0-1,3-2|C -1.4376 -0.423 0.0051,2-2,4-1|H -1.7834 -1.4685 0.0167,5-1|H 2.2895 1.7292 -0.0034,1-1',
  '(1Z)-N-hydroxyacetimidic acid amino ester|C2H6N2O2|18929429|3d|12|11|O 0.6259 -0.6446 -0.6178|O -1.8659 -0.5005 -0.0515|N -1.1375 0.6563 0.2341,1-1|N 1.0767 -1.546 0.4316,0-1|C 0.1103 0.5014 -0.0813,0-1,2-2|C 1.1905 1.5334 0.0849,4-1|H 1.8442 1.2546 0.9153,5-1|H 1.7748 1.6134 -0.8357,5-1|H 0.7393 2.5062 0.2994,5-1|H 2.0418 -1.6996 0.1431,3-1|H 0.5619 -2.3901 0.1858,3-1|H -2.76 -0.2429 0.2301,1-1',
  '(1Z)-N-hydroxyacetimidic acid methyl ester|C3H7NO2|12424900|3d|13|12|O -0.6231 -0.6553 -0.4811|O 1.861 -0.8024 0.0142|N 1.3108 0.4679 0.1976,1-1|C 0.0445 0.4603 -0.0743,0-1,2-2|C -0.8825 1.6384 0.0069,3-1|C -1.7107 -1.1089 0.3367,0-1|H -1.3972 1.6431 0.9708,4-1|H -0.3015 2.5608 -0.0847,4-1|H -1.6124 1.6114 -0.8069,4-1|H -2.6529 -0.7522 -0.0878,5-1|H -1.6055 -0.7695 1.372,5-1|H -1.7094 -2.2021 0.3258,5-1|H 2.7915 -0.6482 0.2498,1-1',
  '(1Z)-N-hydroxypropionimidoyl chloride|C3H6ClNO|12317340|3d|12|11|Cl 0.5639 1.6425 -0.0627|O 2.1606 -0.3865 -0.2706|N 0.9182 -0.9107 0.089,1-1|C -1.4075 -0.1287 0.6223|C -2.2779 -0.2471 -0.6163,3-1|C 0.0428 0.0305 0.2384,0-1,2-2,3-1|H -1.5045 -1.0342 1.2309,3-1|H -1.7274 0.7218 1.2331,3-1|H -3.3243 -0.3973 -0.3339,4-1|H -2.216 0.6567 -1.2314,4-1|H -1.9646 -1.0932 -1.2371,4-1|H 2.699 -1.1925 -0.3447,1-1',
  '(1Z)-N-methoxyacetimidic acid methyl ester|C4H9NO2|20717778|3d|16|15|O -1.0107 -0.7105 0.485|O 1.4889 -0.4668 0.1139|N 0.7509 0.7004 -0.1215,1-1|C -0.5102 0.4929 0.0897,0-1,2-2|C -1.6075 1.5064 -0.0593,3-1|C -1.9686 -1.3416 -0.3757,0-1|C 2.8573 -0.1809 -0.1321,1-1|H -2.0662 1.4182 -1.0472,4-1|H -2.3647 1.3719 0.7181,4-1|H -1.1863 2.5109 0.043,4-1|H -1.7938 -2.4203 -0.3436,5-1|H -1.8659 -1.0016 -1.4111,5-1|H -2.9761 -1.1357 -0.0046,5-1|H 3.4389 -1.0884 0.05,6-1|H 3.2098 0.6039 0.5443,6-1|H 3.001 0.1256 -1.1729,6-1',
  '(1Z)-N-methoxyacetimidoyl chloride|C3H6ClNO|21254035|3d|12|11|Cl -1.0081 1.5848 -1.0E-4|O 1.2685 0.3507 2.0E-4|N 0.2884 -0.6503 -1.0E-4,1-1|C -2.1947 -0.8793 -1.0E-4|C -0.8955 -0.1286 2.0E-4,0-1,2-2,3-1|C 2.5414 -0.2773 -1.0E-4,1-1|H -2.7719 -0.6163 0.8905,3-1|H -2.7697 -0.6192 -0.8928,3-1|H -2.0031 -1.9556 0.0019,3-1|H 3.3108 0.4992 1.0E-4,5-1|H 2.6626 -0.8917 -0.8978,5-1|H 2.6627 -0.8923 0.897,5-1',
  '(1Z)-acetohydrazonic acid cyanocarbamoyl ester|C4H6N4O2|19786331|3d|16|15|O 0.6145 0.1949 -0.5731|O -0.5783 -1.0169 1.0017|N 2.8172 0.4156 0.2349|N -1.6143 0.4278 -0.4702|N 2.5816 1.7382 0.301,2-1|N -4.0425 0.2403 0.1436|C 1.8333 -0.3074 -0.2012,0-1,2-2|C 1.8266 -1.8056 -0.3744,6-1|C -0.5175 -0.2132 0.077,0-1,1-2,3-1|C -2.9206 0.3262 -0.1393,3-1,5-3|H 1.6123 -2.2901 0.5812,7-1|H 1.1025 -2.1221 -1.1302,7-1|H 2.8198 -2.1225 -0.7073,7-1|H -1.4278 1.0725 -1.2337,3-1|H 1.6388 1.9285 0.6369,4-1|H 3.2394 2.1698 0.9468,4-1',
  '(1Z)-acetohydrazonoyl chloride|C2H5ClN2|18415037|3d|10|9|Cl -0.2139 1.6136 0.0010|N 0.6597 -0.8147 0.0024|N 1.8138 -0.1238 -0.0012,1-1|C -1.8417 -0.5795 0|C -0.4179 -0.0956 -0.0022,0-1,1-2,3-1|H -2.347 -0.2303 0.9045,3-1|H -2.3641 -0.193 -0.8791,3-1|H -1.8608 -1.6722 -0.0226,3-1|H 1.7764 0.6568 0.6524,2-1|H 2.5754 -0.7344 0.288,2-1',
  '(1Z)-acrylohydrazonic acid methyl ester|C4H8N2O|21719993|3d|15|14|O 0.6502 1.0392 -0.4263|N 0.7273 -1.2202 0.085|N 2.0603 -1.0573 0.1545,1-1|C 0.0396 -0.1604 -0.1972,0-1,1-2|C -1.4388 -0.0045 -0.3467,3-1|C 0.3047 2.1443 0.4223,0-1|C -2.3432 -0.7411 0.3084,4-2|H -1.7803 0.7631 -1.0355,4-1|H 1.2226 2.6906 0.6553,5-1|H -0.1507 1.8105 1.3603,5-1|H -0.3749 2.8109 -0.1156,5-1|H -3.4035 -0.5742 0.1529,6-1|H -2.0463 -1.5156 1.0068,6-1|H 2.3007 -0.178 0.6094,2-1|H 2.4685 -1.8152 0.6975,2-1',
  '(1Z,3E)-1,2,3,4-tetrachloro-1,4-difluoro-buta-1,3-diene|C4Cl4F2|46185790|2d|10|9|Cl 3.732 -1.25|Cl 4.5981 1.25|Cl 2.0 -0.25|Cl 5.4641 -1.25|F 2.866 1.25|F 6.3301 0.25|C 3.732 -0.25,0-1|C 4.5981 0.25,1-1,6-1|C 2.866 0.25,2-1,4-1,6-2|C 5.4641 -0.25,3-1,5-1,7-2',
  '(1Z,3E)-buta-1,3-diene-1,2,4-triol|C4H6O3|18342018|3d|13|12|O 0.6219 -1.4745 -1.0E-4|O 2.9649 0.2895 0|O -3.1405 0.3562 0|C 0.5693 -0.0962 2.0E-4,0-1|C -0.7673 0.4683 -1.0E-4,3-1|C 1.6574 0.6909 -1.0E-4,1-1,3-2|C -1.9057 -0.2342 0,2-1,4-2|H -0.8372 1.5546 -3.0E-4,4-1|H 1.5975 1.7735 -1.0E-4,5-1|H -1.973 -1.3132 3.0E-4,6-1|H 1.56 -1.7332 -1.0E-4,0-1|H 3.5123 1.0941 -1.0E-4,1-1|H -3.7984 -0.361 1.0E-4,2-1',
  '(2,2,2-triamino-1-methyl-ethyl)amine|C3H12N4|22269580|3d|19|18|N 1.3788 1.1543 -0.499|N 1.2733 -1.2178 -0.552|N 0.7675 -0.0564 1.4467|N -1.526 1.2573 0.0279|C 0.6455 -0.0115 -0.0096,0-1,1-1,2-1|C -0.8534 0.0367 -0.4428,3-1,4-1|C -1.6858 -1.1625 0.0288,5-1|H -0.8971 0.0494 -1.5409,5-1|H -1.7741 -1.2019 1.1198,6-1|H -1.2537 -2.1085 -0.3126,6-1|H -2.7024 -1.1104 -0.379,6-1|H 0.9844 2.0014 -0.0937,0-1|H 1.2547 1.2362 -1.5072,0-1|H 1.2403 -1.1881 -1.5701,1-1|H 2.2601 -1.218 -0.2982,1-1|H 0.3395 -0.9085 1.8041,2-1|H 0.2473 0.7189 1.855,2-1|H -2.4867 1.2727 -0.3128,3-1|H -1.0698 2.0745 -0.3745,3-1',
  '(2,2-diamino-1-methyl-ethyl)amine|C3H11N3|18185428|3d|17|16|N -1.7015 -0.8029 0.3987|N 0.9276 -1.1 -0.851|N 1.7334 0.7331 0.4304|C -0.7037 0.2743 0.4146,0-1|C 0.7237 -0.3208 0.3692,1-1,2-1,3-1|C -0.9795 1.2162 -0.762,3-1|H -0.8269 0.8378 1.3482,3-1|H 0.8645 -0.9821 1.2331,4-1|H -0.9113 0.7053 -1.7287,5-1|H -0.2807 2.0589 -0.7724,5-1|H -1.9883 1.6392 -0.6862,5-1|H -2.6354 -0.4056 0.4937,0-1|H -1.5626 -1.4079 1.2071,0-1|H 0.2477 -1.8582 -0.8888,1-1|H 1.8469 -1.5383 -0.8196,1-1|H 2.6594 0.3096 0.4657,2-1|H 1.6254 1.2614 1.2952,2-1',
  '(2,2-dichloro-3-imino-propylidene)amine|C3H4Cl2N2|22174156|3d|11|10|Cl -1.4966 -0.6532 1.3027|Cl -1.4959 0.6536 -1.3031|N 1.4509 1.514 0.1298|N 1.4502 -1.5148 -0.1299|C -0.4781 2.0E-4 2.0E-4,0-1,1-1|C 0.2849 1.1637 0.5628,2-2,4-1|C 0.2845 -1.1635 -0.5625,3-2,4-1|H -0.2014 1.7831 1.3367,5-1|H -0.2021 -1.7825 -1.3364,6-1|H 1.7648 2.3499 0.6354,2-1|H 1.7635 -2.3508 -0.6357,3-1',
  '(2-amino-1,1-dichloro-ethyl)amine|C2H6Cl2N2|18006077|3d|12|11|Cl -0.6127 1.4617 -0.9048|Cl -0.6137 -1.4589 -0.9085|N -1.4657 -0.0014 1.0681|N 2.1067 -1.0E-4 -0.1346|C -0.3892 3.0E-4 0.0882,0-1,1-1,2-1|C 0.9746 -0.0016 0.7916,3-1,4-1|H 1.0625 0.8754 1.4455,5-1|H 1.0661 -0.8837 1.4376,5-1|H -2.359 -0.0419 0.5799,2-1|H -1.411 -0.8478 1.6332,2-1|H 2.975 0.0731 0.3938,3-1|H 2.0595 0.8285 -0.7262,3-1',
  '(2-amino-1,1-dimethyl-2,2-dinitroso-ethyl)amine|C4H10N4O2|23619032|3d|20|19|O 1.6032 -2.0038 0.0051|O 1.6082 2.005 9.0E-4|N -1.6492 0.0621 1.4194|N 0.8281 -0.0072 -1.4966|N 0.9506 -1.2162 0.6998,0-2|N 0.9558 1.2202 0.6987,1-2|C -1.1612 0.0021 0.0257,2-1|C 0.4354 0.0033 -0.0674,3-1,4-1,5-1,6-1|C -1.7734 -1.2793 -0.589,6-1|C -1.7975 1.2137 -0.6966,6-1|H -1.4104 -2.1908 -0.1019,8-1|H -1.5636 -1.3615 -1.6603,8-1|H -2.8668 -1.2811 -0.4902,8-1|H -1.4234 2.1665 -0.3066,9-1|H -2.8882 1.2222 -0.5745,9-1|H -1.6108 1.1916 -1.7753,9-1|H -1.3563 -0.771 1.9282,2-1|H -2.6686 0.0561 1.4356,2-1|H 0.4655 0.8157 -1.973,3-1|H 0.4395 -0.8194 -1.9703,3-1',
  '(2-amino-1,1-dimethyl-ethyl)amine|C4H12N2|13128|3d|18|17|N 1.4908 0.3269 0.9572|N -2.1048 -0.028 -0.0832|C 0.4112 6.0E-4 0.0118,0-1|C -0.93 0.2955 0.7229,1-1,2-1|C 0.5388 -1.4801 -0.3784,2-1|C 0.5941 0.8851 -1.2303,2-1|H -0.9858 1.3537 1.0077,3-1|H -0.9939 -0.2857 1.6514,3-1|H 0.4047 -2.1344 0.4908,4-1|H 1.5255 -1.6941 -0.8063,4-1|H -0.2082 -1.7635 -1.1281,4-1|H 0.4824 1.9479 -0.9858,5-1|H 1.5892 0.7493 -1.6709,5-1|H -0.1372 0.6427 -2.009,5-1|H 1.3922 -0.2329 1.8035,0-1|H 1.4148 1.3007 1.2493,0-1|H -2.1287 0.5643 -0.9118,1-1|H -2.9472 0.1941 0.4461,1-1',
  '(2-amino-1,1-dinitro-ethyl)amine|C2H6N4O4|17939508|3d|16|15|O -2.3399 -0.3578 0.1614|O 2.1345 0.4893 -0.367|O -0.9392 -1.0591 -1.3739|O 1.4868 -1.5967 -0.1717|N -1.1953 -0.5076 -0.2934,0-1,2-2|N 1.2963 -0.3741 -0.0715,1-1,3-2|N -0.0635 -0.6228 1.7387|N -0.1551 2.3042 -0.6948|C -0.0379 0.1066 0.4755,4-1,5-1,6-1|C -0.1868 1.618 0.5967,7-1,8-1|H -1.1286 1.8747 1.0978,9-1|H 0.6168 2.0297 1.2199,9-1|H -0.9348 -0.4268 2.2325,6-1|H 0.6715 -0.2741 2.3552,6-1|H -0.2864 3.3042 -0.5474,7-1|H -0.9392 1.9968 -1.2684,7-1',
  '(2-amino-1,1-dinitroso-ethyl)amine|C2H6N4O2|20321724|3d|14|13|O -1.0949 2.0223 -0.3076|O -1.1591 -1.9831 -0.3139|N -0.956 0.0055 1.3839|N 2.4126 -0.0402 -0.2956|N -0.2245 1.2337 -0.694,0-2|N -0.2647 -1.2204 -0.6972,1-2|C -0.0852 0.0027 0.1873,2-1,4-1,5-1|C 1.3719 -0.0205 0.737,3-1,6-1|H 1.523 -0.9 1.3774,7-1|H 1.5472 0.8637 1.3644,7-1|H -1.9323 -0.029 1.0921,2-1|H -0.7909 -0.8374 1.9333,2-1|H 2.3504 -0.903 -0.8339,3-1|H 3.3281 -0.054 0.1527,3-1',
  '(2-amino-1,2-dichloro-ethyl)amine|C2H6Cl2N2|13468047|3d|12|11|Cl 1.2136 -1.1815 0.9367|Cl -1.2125 1.1806 0.9379|N 1.6077 0.9806 -0.4638|N -1.6091 -0.9796 -0.4636|C 0.7436 -0.1934 -0.4734,0-1,2-1|C -0.7433 0.1931 -0.4737,1-1,3-1,4-1|H 0.97 -0.7889 -1.3643,4-1|H -0.967 0.793 -1.3628,5-1|H 1.4337 1.5208 0.3827,2-1|H 2.5799 0.6795 -0.4141,2-1|H -1.4281 -1.547 -1.2905,3-1|H -2.5811 -0.6805 -0.5267,3-1',
  '(2-amino-1-bromo-ethyl)amine|C2H7BrN2|18353893|3d|12|11|Br 0.7846 -1.686 0.1218|N 1.5896 0.968 0.069|N -1.9877 -0.1369 -0.0994|C 0.4498 0.1766 -0.3726,0-1,1-1|C -0.8363 0.6784 0.2812,2-1,3-1|H 0.3742 0.1908 -1.4649,3-1|H -0.7474 0.6654 1.3747,4-1|H -1.0281 1.7153 -0.0179,4-1|H 1.4683 1.9372 -0.2219,1-1|H 2.4321 0.6321 -0.3953,1-1|H -2.813 0.1898 0.4014,2-1|H -1.8356 -1.1004 0.1963,2-1',
  '(2-amino-1-chloro-ethyl)amine|C2H7ClN2|17992688|3d|12|11|Cl -0.7666 1.5602 -0.1314|N -1.6053 -0.8981 -0.0595|N 1.9954 0.125 0.0991|C -0.4496 -0.1216 0.3684,0-1,1-1|C 0.8261 -0.6654 -0.2765,2-1,3-1|H -0.3768 -0.1339 1.4605,3-1|H 0.7396 -0.6697 -1.3701,4-1|H 0.991 -1.702 0.0394,4-1|H -1.6831 -0.862 -1.0751,1-1|H -1.4661 -1.8798 0.1771,1-1|H 1.8687 1.0883 -0.2089,2-1|H 2.8145 -0.2284 -0.3935,2-1',
  '(2-amino-1-ethoxy-ethyl)amine|C4H12N2O|18386986|3d|19|18|O -0.5144 -0.1358 -0.2849|N 0.6979 1.9282 -0.1047|N 1.8771 -1.5994 0.1411|C 0.6252 0.5191 0.2869,0-1,1-1|C 1.8822 -0.1873 -0.2382,2-1,3-1|C -1.7145 0.1026 0.4394,0-1|C -2.8536 -0.6274 -0.2396,5-1|H 0.5953 0.4392 1.3813,3-1|H 1.9227 -0.13 -1.3327,4-1|H 2.7872 0.2833 0.1617,4-1|H -1.6044 -0.2643 1.4659,5-1|H -1.9351 1.1745 0.4671,5-1|H 1.5347 2.3518 0.2948,1-1|H -0.0918 2.4333 0.2934,1-1|H -2.9717 -0.282 -1.272,6-1|H -2.65 -1.7024 -0.2852,6-1|H -3.7941 -0.4688 0.2953,6-1|H 2.6805 -2.0645 -0.2793,2-1|H 1.0491 -2.0526 -0.2435,2-1',
  '(2-amino-1-hydrazino-ethyl)amine|C2H10N4|20078643|3d|16|15|N 1.3927 0.2581 0.3502|N -0.4992 1.6441 -0.0338|N -2.228 -0.6686 -0.1768|N 2.1539 -0.79 -0.2587,0-1|C 0.0564 0.3054 -0.2543,0-1,1-1|C -0.8758 -0.7491 0.3734,2-1,4-1|H 0.1166 0.1541 -1.3407,4-1|H -0.4887 -1.7582 0.1928,5-1|H -0.9333 -0.6122 1.4602,5-1|H 1.8641 1.1398 0.1486,0-1|H -1.4255 1.7018 -0.4552,1-1|H 0.0786 2.3309 -0.5162,1-1|H -2.7961 -1.4194 0.2134,2-1|H -2.1966 -0.8263 -1.1832,2-1|H 3.1124 -0.7394 0.0847,3-1|H 1.7972 -1.6919 0.0547,3-1',
  '(2-amino-1-hydroperoxy-ethyl)amine|C2H8N2O2|22376979|3d|14|13|O -0.723 0.6505 -0.4916|O -1.9459 0.9717 0.2292,0-1|N -0.6747 -1.6927 -0.0124|N 2.0307 0.8716 0.141|C -0.0839 -0.3836 0.2641,0-1,2-1|C 1.3968 -0.4175 -0.1303,3-1,4-1|H -0.1696 -0.163 1.3358,4-1|H 1.5028 -0.6275 -1.2016,5-1|H 1.9261 -1.2 0.4244,5-1|H -1.6697 -1.6612 0.2052,2-1|H -0.609 -1.8901 -1.0102,2-1|H 1.5594 1.6022 -0.3908,3-1|H 2.9938 0.8505 -0.1917,3-1|H -2.5357 0.4457 -0.3376,1-1',
  '(2-amino-1-methoxy-ethyl)amine|C3H10N2O|20402780|3d|16|15|O -0.7679 -0.603 -0.4369|N -0.5784 1.7516 -0.0099|N 1.9888 -0.9472 0.1329|C -0.0608 0.4139 0.2846,0-1,1-1|C 1.4082 0.3633 -0.1559,2-1,3-1|C -1.9899 -0.9787 0.1853,0-1|H -0.1226 0.2215 1.3635,3-1|H 1.4892 0.5401 -1.2353,4-1|H 1.9945 1.1317 0.3602,4-1|H -0.0368 2.4483 0.5005,1-1|H -1.5342 1.8291 0.3336,1-1|H 2.9394 -0.983 -0.2328,2-1|H 1.4641 -1.6686 -0.3602,2-1|H -2.4527 -1.7645 -0.4179,5-1|H -2.6798 -0.1319 0.237,5-1|H -1.8032 -1.3761 1.1875,5-1',
  '(2-amino-1-methyl-ethyl)-chloro-amine|C3H9ClN2|21189148|3d|15|14|Cl 2.3597 0.8334 -0.2373|N 1.3097 -0.4536 0.3425,0-1|N -2.1319 0.9405 -0.1705|C -0.0259 -0.3797 -0.256,1-1|C -0.7908 0.7872 0.3863,2-1,3-1|C -0.7208 -1.7278 -0.065,3-1|H 0.0628 -0.2133 -1.3381,3-1|H -0.2607 1.7349 0.242,4-1|H -0.882 0.63 1.4678,4-1|H -0.8604 -1.9596 0.9971,5-1|H -1.7058 -1.7367 -0.5434,5-1|H -0.1375 -2.5398 -0.514,5-1|H 1.7328 -1.3561 0.1278,1-1|H -2.0677 1.122 -1.1713,2-1|H -2.578 1.759 0.2414,2-1',
  '(2-amino-1-methyl-ethyl)-methyl-amine|C4H12N2|15920061|3d|18|17|N -1.1845 -0.6995 -0.2565|N 2.4697 -0.0247 0.2282|C -0.0166 0.028 0.2479,0-1|C 1.254 -0.6815 -0.2434,1-1,2-1|C -0.1094 1.4812 -0.2172,2-1|C -2.4132 -0.1035 0.2411,0-1|H -0.0151 0.0072 1.3462,2-1|H 1.2756 -0.7049 -1.3396,3-1|H 1.2619 -1.7217 0.1042,3-1|H -0.2512 1.5506 -1.302,4-1|H -0.9197 2.0285 0.2753,4-1|H 0.8072 2.0302 0.0247,4-1|H -1.1328 -1.6685 0.0582,0-1|H -3.2439 -0.7869 0.033,5-1|H -2.6606 0.8319 -0.2694,5-1|H -2.3934 0.0567 1.3243,5-1|H 3.2819 -0.5648 -0.0669,1-1|H 2.4828 -0.0209 1.2473,1-1',
  '(2-amino-1-methyl-ethyl)amine|C3H10N2|6567|3d|15|14|N -1.6322 -0.8219 -0.0419|N 2.0029 0.0783 0.0955|C -0.4703 -0.0147 0.3401,0-1|C 0.792 -0.6603 -0.2508,1-1,2-1|C -0.6925 1.4186 -0.1428,2-1|H -0.3995 -0.0137 1.4343,2-1|H 0.719 -0.7109 -1.3438,3-1|H 0.8913 -1.6892 0.1156,3-1|H -0.7499 1.4704 -1.2359,4-1|H -1.6229 1.831 0.264,4-1|H 0.1209 2.0751 0.1832,4-1|H -1.7366 -0.8205 -1.0562,0-1|H -2.482 -0.3986 0.3295,0-1|H 2.817 -0.4217 -0.2593,1-1|H 2.1053 0.1105 1.109,1-1',
  '(2-amino-1-methyl-ethyl)carbamic acid|C4H10N2O2|22505940|3d|18|17|O -2.7471 0.2943 -0.6032|O -1.6889 -1.1086 0.8276|N -0.5455 0.5962 -0.2715|N 2.8241 -1.0056 -0.0801|C 0.7747 0.3592 0.2707,2-1|C 1.5085 -0.6619 -0.6078,3-1,4-1|C 1.5221 1.6836 0.4073,4-1|C -1.6479 -0.1573 0.0571,0-1,1-2,2-1|H 0.6484 -0.0672 1.2744,4-1|H 1.6182 -0.2762 -1.6287,5-1|H 0.915 -1.5809 -0.6812,5-1|H 1.7166 2.1315 -0.5736,6-1|H 0.9297 2.4028 0.9842,6-1|H 2.4786 1.5574 0.9235,6-1|H -0.6606 1.328 -0.9665,2-1|H 3.4347 -0.1907 -0.1134,3-1|H 3.2566 -1.7032 -0.6847,3-1|H -3.5464 -0.2302 -0.383,0-1',
  '(2-amino-1-methyl-ethyl)urea|C4H11N3O|22411621|3d|19|18|O -1.6557 -1.1074 0.8373|N -0.5412 0.604 -0.275|N 2.8237 -1.0079 -0.0843|N -2.7906 0.2799 -0.5971|C 0.7781 0.3625 0.2674,1-1|C 1.5092 -0.6596 -0.6121,2-1,4-1|C 1.5293 1.6845 0.406,4-1|C -1.6527 -0.156 0.058,0-2,1-1,3-1|H 0.6512 -0.0642 1.2707,4-1|H 1.6206 -0.273 -1.6325,5-1|H 0.9132 -1.5768 -0.6871,5-1|H 1.7254 2.1332 -0.5742,6-1|H 0.9388 2.4046 0.9836,6-1|H 2.4852 1.5548 0.9223,6-1|H -0.6467 1.3188 -0.989,1-1|H 3.4367 -0.1948 -0.1162,2-1|H 3.2543 -1.7058 -0.6897,2-1|H -2.7693 1.0678 -1.2357,3-1|H -3.6853 -0.1773 -0.4563,3-1',
  '(2-amino-1-methyl-propyl)amine|C4H12N2|136362|3d|18|17|N 1.6965 -0.8385 0.4487|N -1.6727 0.8503 0.4579|C 0.7275 0.2596 0.3743,0-1|C -0.7284 -0.2694 0.3811,1-1,2-1|C 1.0749 1.1311 -0.8352,2-1|C -1.0978 -1.1331 -0.8269,3-1|H 0.8694 0.8724 1.2746,2-1|H -0.8683 -0.8782 1.284,3-1|H 0.3958 1.9855 -0.9188,4-1|H 1.0282 0.5665 -1.7726,4-1|H 2.0904 1.5338 -0.7439,4-1|H -2.1154 -1.5277 -0.725,5-1|H -1.0565 -0.5667 -1.7635,5-1|H -0.4247 -1.9914 -0.9195,5-1|H 1.5261 -1.3883 1.2897,0-1|H 2.639 -0.4609 0.5373,0-1|H -1.4902 1.3949 1.2997,1-1|H -2.6232 0.493 0.547,1-1',
  '(2-amino-1-methyl-vinyl)amine|C3H8N2|6713425|3d|13|12|N 1.6262 0.791 2.0E-4|N -1.9671 -0.0293 2.0E-4|C 0.4671 0.0648 -2.0E-4,0-1|C 0.6384 -1.4299 0,2-1|C -0.7646 0.6033 -1.0E-4,1-1,2-2|H -0.292 -2.001 3.0E-4,3-1|H 1.2044 -1.7393 -0.8861,3-1|H 1.2048 -1.7391 0.8861,3-1|H -0.8884 1.6819 -1.0E-4,4-1|H 2.5199 0.3157 -5.0E-4,0-1|H 1.5885 1.8027 -3.0E-4,0-1|H -2.8141 0.5258 -3.0E-4,1-1|H -2.0369 -1.037 -5.0E-4,1-1',
  '(2-amino-2,2-dichloro-1-methyl-ethyl)amine|C3H8Cl2N2|23324933|3d|15|14|Cl -0.7851 -0.4689 1.6845|Cl -1.633 1.2841 -0.4811|N 1.4186 1.354 0.249|N -1.144 -1.2441 -0.7722|C 0.885 0.1736 -0.4446,2-1|C -0.5871 -0.1065 -0.0527,0-1,1-1,3-1,4-1|C 1.8456 -0.9923 -0.1828,4-1|H 0.9218 0.3862 -1.5219,4-1|H 1.9026 -1.2512 0.8797,6-1|H 1.5456 -1.8876 -0.7363,6-1|H 2.86 -0.7406 -0.5145,6-1|H 0.8333 2.1621 0.0411,2-1|H 2.3482 1.5719 -0.1079,2-1|H -0.6727 -2.0986 -0.48,3-1|H -2.1204 -1.358 -0.5037,3-1',
  '(2-amino-2-imino-ethyl)-methanidyl-ammonium|C3H9N3|21039789|3d|15|14|N 1.3269 0.0178 0.4721|N -1.6498 -1.188 0.1417|N -1.6306 1.1643 0.1418|C 0.3515 0.0049 -0.645,0-1|C -1.0559 0.0241 -0.0966,1-1,2-2,3-1|C 2.658 -0.0231 -0.0138,0-1|H 0.5231 0.896 -1.2595,3-1|H 0.5163 -0.9015 -1.2385,3-1|H 1.1557 -0.7842 1.0952,0-1|H 1.1874 0.8587 1.05,0-1|H 3.188 0.8998 -0.2163,5-1|H 3.1515 -0.9765 -0.1592,5-1|H -1.1718 -2.0639 -0.0416,1-1|H -2.5902 -1.2468 0.5171,1-1|H -2.57 0.988 0.5149,2-1',
  '(2-amino-2-keto-1-methyl-ethyl)carbamic acid|C4H8N2O3|22506005|3d|17|16|O -1.949 1.3739 -0.4357|O 2.7388 1.091 -0.1982|O 2.2855 -0.9115 0.761|N 0.6116 0.3494 -0.2562|N -2.6627 -0.2528 1.0204|C -0.502 -0.5332 -0.0262,3-1|C -0.6705 -1.5133 -1.1765,5-1|C -1.7515 0.3148 0.1549,0-2,4-1,5-1|C 1.9 0.0816 0.1565,1-1,2-2,3-1|H -0.3073 -1.0944 0.8957,5-1|H -0.8574 -0.9884 -2.1204,6-1|H 0.229 -2.124 -1.3084,6-1|H -1.517 -2.1851 -0.9989,6-1|H 0.4507 1.2131 -0.7666,3-1|H -2.4946 -1.139 1.4858,4-1|H -3.5456 0.2055 1.2205,4-1|H 3.6608 0.9171 0.0879,1-1',
  '(2-amino-2-keto-1-ureido-ethyl)carbamic acid|C4H8N4O4|4377682|3d|20|19|O 0.0066 1.8746 1.4112|O 3.3518 -1.2312 0.6273|O -2.601 -0.2971 -1.324|O 2.6299 -0.3152 -1.3166|N -1.1949 -0.5785 0.5057|N 1.2015 -0.5812 0.5016|N -0.0023 2.2739 -0.8513|N -3.3946 -1.2328 0.6174|C 0.0031 -0.0248 -0.0913,4-1,5-1|C 0.0049 1.4543 0.2558,0-2,6-1,8-1|C -2.4062 -0.6684 -0.1679,2-2,4-1,7-1|C 2.4012 -0.6735 -0.1678,1-1,3-2,5-1|H 0.0019 -0.1916 -1.1733,8-1|H -1.1517 -0.8859 1.4722,4-1|H 1.1593 -0.9008 1.4644,5-1|H -0.0055 1.9135 -1.8,6-1|H -0.0037 3.2835 -0.7504,6-1|H -4.3359 -1.3647 0.2628,7-1|H -3.2124 -1.5332 1.569,7-1|H 4.2154 -1.3046 0.1678,1-1',
  '(2-amino-2-keto-ethyl)-methanidyl-ammonium|C3H8N2O|23378718|3d|14|13|O -1.2276 1.2613 0.0057|N 1.3907 0.4 -0.0158|N -2.0769 -0.8766 -0.0046|C 0.3034 -0.6075 0.0054,1-1|C -1.0534 0.0463 0.0018,0-2,2-1,3-1|C 2.6638 -0.2235 0.0074,1-1|H 0.407 -1.2383 -0.885,3-1|H 0.4129 -1.2082 0.9157,3-1|H 1.2948 1.0348 0.7893,1-1|H 1.3025 0.9922 -0.8536,1-1|H 3.1503 -0.4238 0.9543,5-1|H 3.1589 -0.4763 -0.9223,5-1|H -1.9055 -1.8772 -0.0068,2-1|H -3.0471 -0.5799 -0.0071,2-1',
  '(2-amino-2-keto-ethyl)-methyl-carbamic acid|C4H8N2O3|22242931|3d|17|16|O 1.2047 -1.6785 -0.316|O -1.4479 -0.0452 1.3638|O 2.6579 -0.1514 0.4796|N 0.584 0.5441 -0.3345|N -2.9604 -0.3721 -0.3367|C -0.7053 0.2043 -0.9275,3-1|C 0.819 1.9569 -0.0753,3-1|C -1.7152 -0.0603 0.1654,1-2,4-1,5-1|C 1.5632 -0.3978 -0.0189,0-1,2-2,3-1|H -1.0457 1.0277 -1.5644,5-1|H -0.6102 -0.6958 -1.5434,5-1|H 0.7981 2.4973 -1.0262,6-1|H 1.788 2.1211 0.403,6-1|H 0.0307 2.3375 0.5803,6-1|H -3.1544 -0.3923 -1.3328,4-1|H -3.7341 -0.5878 0.2833,4-1|H 1.9114 -2.3179 -0.0834,0-1',
  '(2-amino-2-keto-ethyl)-methyloximino-oxido-ammonium|C3H7N3O3|3913796|3d|16|15|O 2.353 0.0062 -0.2012|O 0.5132 -1.6421 -0.6008|O -1.5507 0.7672 -1.1616|N 0.3175 -0.6486 0.1763,1-1|N -3.1613 0.4463 0.4472|N 1.15 0.2649 0.475,0-1,3-2|C -1.0012 -0.5202 0.8102,3-1|C -1.8974 0.297 -0.0819,2-2,4-1,6-1|C 3.2769 1.0293 0.1367,0-1|H -1.4174 -1.5233 0.9481,6-1|H -0.8884 -0.0381 1.7868,6-1|H -3.8752 0.9712 -0.047,4-1|H -3.4267 0.045 1.3411,4-1|H 2.8954 2.0056 -0.1781,8-1|H 4.2167 0.8343 -0.3867,8-1|H 3.4682 1.0287 1.2143,8-1',
  '(2-amino-2-keto-ethyl)carbamic acid|C3H6N2O3|21718856|3d|14|13|O -1.3614 -1.2931 -0.3996|O 2.6897 -0.6145 0.3354|O 1.6114 0.6901 -1.1714|N 0.6023 0.0864 0.8405|N -2.8726 0.4257 -0.1796|C -0.6526 0.7588 0.6732,3-1|C -1.6387 -0.1635 -0.0056,0-2,4-1,5-1|C 1.6219 0.11 -0.0928,1-1,2-2,3-1|H -1.0276 1.0342 1.6633,5-1|H -0.5166 1.659 0.0654,5-1|H 0.7491 -0.4512 1.6895,3-1|H -3.0746 1.367 0.1421,4-1|H -3.6295 -0.0729 -0.6355,4-1|H 3.4217 -0.6066 -0.3176,1-1',
  '(2-amino-3,3-dichloro-propyl)amine|C3H8Cl2N2|20569099|3d|15|14|Cl -1.2548 0.5328 -1.5492|Cl -1.8897 -0.783 0.9703|N 1.1396 1.7826 0.3635|N 0.9425 -1.9289 -0.2256|C 0.5739 0.4334 0.5305,2-1|C 1.4228 -0.5548 -0.297,3-1,4-1|C -0.9343 0.5179 0.2075,0-1,1-1,4-1|H 0.6868 0.1786 1.5927,4-1|H 2.4566 -0.5357 0.0708,5-1|H 1.4666 -0.2513 -1.3492,5-1|H -1.3599 1.4437 0.608,6-1|H 2.1211 1.7781 0.6387,2-1|H 0.6705 2.4324 0.9935,2-1|H 0.935 -2.2387 0.7453,3-1|H 1.5915 -2.5415 -0.7176,3-1',
  '(2-amino-3-chloro-propyl)amine|C3H9ClN2|19806603|3d|15|14|Cl 1.7393 -1.2365 -0.5715|N 0.6732 1.7306 -0.2254|N -2.0401 -0.8359 0.0929|C -0.0655 0.6347 0.4105,1-1|C -1.2092 0.1961 -0.5196,2-1,3-1|C 0.9023 -0.489 0.8132,0-1,3-1|H -0.5068 1.0332 1.3335,3-1|H -1.8481 1.057 -0.7523,4-1|H -0.8224 -0.1783 -1.4738,4-1|H 0.3755 -1.2879 1.344,5-1|H 1.6763 -0.1066 1.4876,5-1|H 1.387 2.0788 0.4134,1-1|H 0.0429 2.5111 -0.4051,1-1|H -2.8261 -1.0458 -0.521,2-1|H -2.4409 -0.4827 0.9608,2-1',
  '(2-amino-3-methoxy-propyl)amine|C4H12N2O|15004706|3d|19|18|O -1.3907 0.0654 -0.4129|N 0.6584 -1.9234 -0.2373|N 1.7315 1.6463 0.0952|C 0.7712 -0.6166 0.4231,1-1|C 1.5366 0.3323 -0.5103,2-1,3-1|C -0.6272 -0.097 0.7774,0-1,3-1|C -2.6799 0.593 -0.1353,0-1|H 1.3376 -0.7546 1.352,3-1|H -1.1338 -0.8185 1.4314,5-1|H -0.567 0.8536 1.3193,5-1|H 1.0199 0.4572 -1.469,4-1|H 2.5251 -0.0847 -0.7367,4-1|H 1.585 -2.2559 -0.5018,1-1|H 0.1336 -1.8253 -1.1058,1-1|H 2.1179 1.5409 1.0323,2-1|H 0.8355 2.1175 0.2063,2-1|H -3.2236 0.6877 -1.0791,6-1|H -2.5987 1.5843 0.321,6-1|H -3.2374 -0.0808 0.5226,6-1',
  '(2-aminoethylamino)methanol|C3H10N2O|22024134|3d|16|15|O -3.0104 -0.236 -0.0030|N -0.638 -0.3693 3.0E-4|N 3.0428 0.2315 -0.0071|C 0.6011 0.4006 0.0082,1-1|C 1.8037 -0.5383 0.0029,2-1,3-1|C -1.7992 0.5115 -0.0014,0-1,1-1|H 0.6407 1.0442 0.8963,3-1|H 0.6401 1.0477 -0.8771,3-1|H 1.7774 -1.1897 -0.8783,4-1|H 1.7916 -1.1794 0.8915,4-1|H -0.6745 -0.9709 0.8225,1-1|H -1.8039 1.1516 0.8875,5-1|H -1.8006 1.143 -0.8961,5-1|H 3.0823 0.8081 -0.8466,2-1|H 3.836 -0.406 -0.0611,2-1|H -3.7414 0.4053 -0.0060,0-1',
  '(2-aminoethylamino)urea|C3H10N4O|22750234|3d|18|17|O 2.075 1.3085 -0.2288|N -0.2572 0.0966 0.6877|N 0.8949 -0.604 0.3732,1-1|N -3.7656 -0.1088 -0.5544|N 3.0688 -0.7574 -0.3476|C -1.3706 -0.3742 -0.1249,1-1|C -2.6538 0.3497 0.2715,3-1,5-1|C 2.0085 0.0895 -0.0767,0-2,2-1,4-1|H -1.5057 -1.4562 0.0043,5-1|H -1.1563 -0.1905 -1.1856,5-1|H -2.5366 1.4326 0.1482,6-1|H -2.8912 0.1579 1.3239,6-1|H -0.4515 -0.0794 1.673,1-1|H 0.9073 -1.6102 0.5053,2-1|H -3.5722 0.0941 -1.5344,3-1|H -4.6045 0.4177 -0.314,3-1|H 2.9946 -1.7606 -0.2168,4-1|H 3.9552 -0.3985 -0.6863,4-1',
  '(2-azido-1-methyl-propyl)amine|C4H10N4|21061998|3d|18|17|N 2.1974 -0.6126 -1.0585|N -1.0075 0.4572 0.5567|N -1.9797 -0.1261 0.0516,1-2|N -2.88 -0.6606 -0.4011,2-2|C 1.0548 -0.6702 -0.1434,0-1|C 0.1746 0.5853 -0.309,1-1,4-1|C 1.5773 -0.8783 1.2792,4-1|C 0.863 1.9054 0.0245,5-1|H 0.4585 -1.5521 -0.4098,4-1|H -0.1473 0.6503 -1.3592,5-1|H 2.2458 -0.0698 1.5936,6-1|H 2.1398 -1.8165 1.3514,6-1|H 0.7548 -0.9381 1.9992,6-1|H 1.1556 1.9554 1.0784,7-1|H 1.7545 2.0627 -0.5901,7-1|H 0.1817 2.7445 -0.1568,7-1|H 1.864 -0.5473 -2.0194,0-1|H 2.7312 -1.4787 -0.9977,0-1',
  '(2-azidoacetyl)carbamic acid|C3H4N4O3|17893917|3d|14|13|O 0.2636 -1.485 8.0E-4|O 3.4786 1.2502 -8.0E-4|O 3.0533 -0.9761 -0.0041|N 1.3215 0.5929 0.0034|N -2.1878 -0.4237 0.0017|N -3.3304 0.0731 -6.0E-4,4-2|N -4.3783 0.5237 -0.0026,5-2|C -1.0781 0.5251 -0.0013,4-1|C 0.2147 -0.258 0.0038,0-2,3-1,7-1|C 2.6428 0.1778 -5.0E-4,1-1,2-2,3-1|H -1.111 1.1622 0.89,7-1|H -1.1088 1.154 -0.8984,7-1|H 1.1587 1.5965 0.0052,3-1|H 4.4211 0.9785 -0.0038,1-1',
  '(2-bromo-1-methyl-ethyl)amine|C3H8BrN|12570709|3d|13|12|Br 2.3306 0.0568 0.1107|N -1.7908 -0.689 -0.0018|C -0.537 -0.0119 0.3407,1-1|C 0.6174 -0.7863 -0.2886,0-1,2-1|C -0.6202 1.4303 -0.1611,2-1|H -0.4347 5.0E-4 1.4319,2-1|H 0.549 -0.8252 -1.3806,3-1|H 0.6852 -1.8067 0.1011,3-1|H 0.2167 2.0371 0.1968,4-1|H -0.6333 1.4769 -1.256,4-1|H -1.5337 1.915 0.2038,4-1|H -1.7492 -1.6614 0.3014,1-1|H -1.9063 -0.7138 -1.0145,1-1',
  '(2-carboxy-1-methanidyloxy-ethylidene)oxonium|C4H6O4|21019029|3d|14|13|O -1.5207 -0.6201 0.6028|O -1.2505 1.2728 -0.7719|O 2.8143 0.0202 0.4946|O 1.4078 -0.8132 -1.0901|C 0.5437 0.5819 0.7016|C -0.8286 0.4443 0.1228,0-1,1-2,4-1|C 1.5971 -0.1512 -0.0805,2-1,3-2,4-1|C -2.7632 -0.7347 0.0207,0-1|H 0.7993 1.646 0.7179,4-1|H 0.5355 0.1959 1.7262,4-1|H -0.5867 1.9685 -0.9948,1-1|H -3.2709 0.1766 -0.2468,7-1|H -3.2504 -1.6599 0.2837,7-1|H 3.5209 -0.4499 0.0027,2-1',
  '(2-chloro-1-methyl-ethyl)amine|C3H8ClN|12931964|3d|13|12|Cl 2.223 0.0633 0.1106|N -1.7371 -0.7415 -0.0113|C -0.5151 -0.0118 0.3369,1-1|C 0.6812 -0.739 -0.2823,0-1,2-1|C -0.6519 1.429 -0.1539,2-1|H -0.4199 -0.0054 1.4289,2-1|H 0.6068 -0.777 -1.3745,3-1|H 0.7516 -1.7667 0.0892,3-1|H 0.1853 2.049 0.1813,4-1|H -0.6947 1.4792 -1.2479,4-1|H -1.5662 1.8889 0.2391,4-1|H -1.6552 -1.7119 0.29,1-1|H -1.8475 -0.7689 -1.0245,1-1',
  '(2-chloro-1-methyl-ethylidene)amine|C3H6ClN|18684967|3d|11|10|Cl 2.0335 -0.1173 -0.4963|N -1.0287 1.2276 -0.2268|C -0.5398 0.0798 0.1152,1-2|C 0.8086 0.0138 0.7743,0-1,2-1|C -1.2736 -1.2039 -0.1664,2-1|H 0.876 -0.8586 1.429,3-1|H 0.9978 0.9222 1.3522,3-1|H -1.3918 -1.7638 0.7652,4-1|H -2.262 -1.0092 -0.5903,4-1|H -0.6949 -1.8043 -0.8733,4-1|H -1.943 1.1133 -0.676,1-1',
  '(2-chloro-2-keto-ethyl)carbamic acid|C3H4ClNO3|21532262|3d|12|11|Cl -2.8804 -0.9294 -0.1601|O 2.7311 0.586 -0.2165|O -1.5069 1.2637 -0.726|O 1.5491 -1.3233 -0.5204|N 0.6773 0.464 0.6914|C -0.604 -0.1076 1.0351,4-1|C -1.5965 0.2413 -0.0521,0-1,2-2,5-1|C 1.6304 -0.1947 -0.0514,1-1,3-2,4-1|H -0.9363 0.3247 1.9826,5-1|H -0.4956 -1.1919 1.1324,5-1|H 0.8818 1.4082 1.0043,4-1|H 3.4235 0.134 -0.7442,1-1',
  '(2-chloro-3-imino-propylidene)amine|C3H5ClN2|21692956|3d|11|10|Cl -2.0E-4 -2.0158 -0.0879|N -2.1529 0.8818 -0.2526|N 2.153 0.8816 -0.2527|C 0 -0.2479 -0.2409,0-1|C -1.2487 0.2501 0.417,1-2,3-1|C 1.2488 0.2502 0.4171,2-2,3-1|H 0 0.0044 -1.3055,3-1|H -1.3831 0.067 1.4966,4-1|H 1.383 0.0671 1.4967,5-1|H -2.9238 1.1378 0.3744,1-1|H 2.9238 1.1376 0.3743,2-1',
  '(2-chloroacetyl)carbamic acid|C3H4ClNO3|19434256|3d|12|11|Cl 3.1283 -0.3968 -0.7638|O 0.8648 1.4407 0.1677|O -2.6455 -1.0827 -0.1169|O -1.9992 1.0801 -0.2626|N -0.4033 -0.529 0.189|C 0.7752 0.2218 0.2956,1-2,4-1|C 1.986 -0.6359 0.5673,0-1,5-1|C -1.7063 -0.0984 -0.0764,2-1,3-2,4-1|H 1.7486 -1.7003 0.6319,6-1|H 2.4534 -0.3151 1.5022,6-1|H -0.3106 -1.5329 0.3205,4-1|H -2.2713 -1.9738 0.049,2-1',
  '(2-chloroethylideneamino)urea|C3H6ClN3O|248851|3d|14|13|Cl -3.7394 0.2263 0.7904|O 2.2457 -1.2554 0.2488|N 0.7949 0.5144 -0.1397|N -0.2929 -0.2861 -0.1967,2-1|N 3.0439 0.8939 0.1173|C -1.3959 0.3506 -0.4124,3-2|C -2.6935 -0.3901 -0.4963,0-1,5-1|C 2.0372 -0.0537 0.0886,1-2,2-1,4-1|H 0.6736 1.5142 -0.265,2-1|H -1.4336 1.4467 -0.5546,5-1|H -2.5511 -1.4649 -0.3621,6-1|H -3.1664 -0.1869 -1.4598,6-1|H 4.0106 0.6297 0.2749,4-1|H 2.8492 1.8803 -0.0174,4-1',
  '(2-cyanoacetyl)carbamic acid|C4H4N2O3|18374606|3d|13|12|O 0.4766 -1.2798 -0.0165|O -3.2225 0.9244 0.0137|O -2.4157 -1.1928 0.0070|N -0.9381 0.5881 -0.0046|N 3.8014 -0.22 0.0254|C 1.4436 0.9378 -0.021|C 0.3051 -0.0642 -0.0149,0-2,3-1,5-1|C -2.2095 0.017 0.0056,1-1,2-2,3-1|C 2.7591 0.2894 0.0055,4-3,5-1|H 1.3528 1.5582 -0.9199,5-1|H 1.3357 1.5922 0.8513,5-1|H -0.9148 1.6049 -0.0050,3-1|H -2.9065 1.8526 0.0112,1-1',
  '(2-diazenyl-1-methyl-ethylidene)amine|C3H7N3|22896309|3d|13|12|N 1.3246 0.0115 0.4294|N -1.5617 -1.1893 0.187|N 2.5123 0.0586 0.0544,0-2|C 0.402 -0.0358 -0.6996,0-1|C -0.9853 -0.0724 -0.1184,1-2,3-1|C -1.6919 1.2274 0.1472,4-1|H 0.5065 0.8461 -1.3408,3-1|H 0.5628 -0.938 -1.3003,3-1|H -1.7576 1.7981 -0.7833,5-1|H -2.7014 1.0665 0.5338,5-1|H -1.1196 1.8046 0.8787,5-1|H -2.4929 -1.0284 0.5833,1-1|H 3.1563 0.0917 0.8525,2-1',
  '(2-hydrazino-1,1-dimethyl-ethyl)amine|C4H13N3|19829383|3d|20|19|N -1.8068 -1.1519 0.2486|N 1.5931 0.4195 -0.0799|N 2.8627 -0.219 0.0406,1-1|C -0.8824 -0.0321 0.0094,0-1|C 0.5556 -0.5947 0.0919,1-1,3-1|C -1.1379 1.0445 1.0755,3-1|C -1.1843 0.5336 -1.3861,3-1|H 0.6758 -1.3727 -0.6758,4-1|H 0.691 -1.0865 1.0664,4-1|H -0.5434 1.9459 0.8916,5-1|H -0.8931 0.6786 2.0793,5-1|H -2.19 1.3544 1.0834,5-1|H -1.0232 -0.2198 -2.1661,6-1|H -2.2237 0.8746 -1.4634,6-1|H -0.5435 1.3921 -1.6161,6-1|H -2.7703 -0.82 0.2156,0-1|H -1.6676 -1.5209 1.1889,0-1|H 1.5121 1.1196 0.656,1-1|H 3.0135 -0.8243 -0.766,2-1|H 3.5931 0.4904 -0.0060,2-1',
  '(2-hydrazino-1-methyl-ethyl)amine|C3H11N3|13183609|3d|17|16|N 1.4155 0.35 -0.2818|N -2.0466 -0.9753 0.0939|N 2.6622 -0.1854 0.1809,0-1|C -1.0197 -0.0272 -0.3412,1-1|C 0.3485 -0.5186 0.1376,0-1,3-1|C -1.3599 1.3566 0.2107,3-1|H -1.0338 0.0119 -1.437,3-1|H 0.3408 -0.597 1.234,4-1|H 0.5119 -1.5331 -0.2528,4-1|H -1.3349 1.3716 1.3062,5-1|H -0.6565 2.1128 -0.1531,5-1|H -2.3611 1.67 -0.1069,5-1|H 1.4376 0.4193 -1.2985,0-1|H -2.9654 -0.6461 -0.2004,1-1|H -2.0742 -1.014 1.1123,1-1|H 2.8723 -1.0421 -0.3308,2-1|H 3.4062 0.4698 -0.0555,2-1',
  '(2-hydrazino-1-methyl-ethyl)hydrazine|C3H12N4|18761044|3d|19|18|N -1.6526 -0.6372 -0.4235|N 1.9047 0.2417 0.3615|N -2.8242 -0.4753 0.3711,0-1|N 3.1037 -0.402 -0.0667,1-1|C -0.5746 0.1378 0.197,0-1|C 0.7721 -0.4673 -0.2269,1-1,4-1|C -0.7291 1.6023 -0.2127,4-1|H -0.6317 0.0676 1.2932,4-1|H 0.8489 -0.4397 -1.323,5-1|H 0.8031 -1.5235 0.0759,5-1|H -0.6711 1.7206 -1.3009,6-1|H -1.6813 2.0265 0.1226,6-1|H 0.0607 2.2193 0.2294,6-1|H -1.4065 -1.627 -0.4161,0-1|H 1.8442 0.1901 1.3779,1-1|H -3.2239 0.4477 0.2072,2-1|H -3.5309 -1.1378 0.0532,2-1|H 3.2368 -0.2373 -1.0641,3-1|H 3.8972 0.0411 0.3949,3-1',
  '(2-hydrazino-1-methyl-propyl)hydrazine|C4H14N4|5257413|3d|22|21|N -1.7506 0.7083 -0.3041|N 1.7309 -0.719 -0.2902|N -3.0002 0.0437 -0.466,0-1|N 2.9947 -0.0863 -0.4687,1-1|C -0.7032 -0.3142 -0.2155,0-1|C 0.7062 0.3285 -0.2286,1-1,4-1|C -0.9864 -1.1939 1.0049,4-1|C 1.0086 1.2329 0.9682,5-1|H -0.7648 -0.9543 -1.1089,4-1|H 0.769 0.9419 -1.14,5-1|H -1.9055 -1.7802 0.8966,6-1|H -1.0722 -0.5995 1.9218,6-1|H -0.1809 -1.9195 1.1607,6-1|H 1.9325 1.8071 0.8379,7-1|H 0.2095 1.9685 1.1108,7-1|H 1.0953 0.6607 1.899,7-1|H -1.5822 1.3073 -1.1116,0-1|H 1.5503 -1.335 -1.0822,1-1|H -3.7465 0.7376 -0.4491,2-1|H -3.0413 -0.3864 -1.3897,2-1|H 3.7255 -0.7959 -0.4352,3-1|H 3.0442 0.3202 -1.4026,3-1',
  '(2-hydrazino-2-keto-1-methyl-ethyl)urea|C4H10N4O2|43236566|3d|20|19|O -1.5242 1.2213 0.8562|O 2.5846 -0.7949 -0.9936|N 1.0155 0.325 0.3084|N -2.3453 -0.3118 -0.6828|N -3.5896 0.282 -0.7346,3-1|N 3.1508 1.1542 0.079|C -0.0856 -0.5811 0.1129,2-1|C -0.1021 -1.6692 1.1754,6-1|C -1.3745 0.2304 0.1435,0-2,3-1,6-1|C 2.2704 0.1441 -0.2644,1-2,2-1,5-1|H 0.0275 -1.0467 -0.8735,6-1|H -0.2054 -1.241 2.1791,7-1|H -0.9411 -2.3559 1.021,7-1|H 0.8252 -2.2517 1.1565,7-1|H 0.8829 1.1261 0.919,2-1|H -2.1883 -1.1431 -1.2438,3-1|H -4.2688 -0.4311 -0.4722,4-1|H -3.7734 0.4986 -1.7133,4-1|H 2.873 1.9212 0.6818,5-1|H 4.1055 1.1578 -0.2641,5-1',
  '(2-hydrazino-2-keto-ethyl)-methyl-carbamic acid|C4H9N3O3|23070140|3d|19|18|O 1.1011 -0.1098 -1.2708|O -1.4847 1.7205 0.3434|O -3.0172 0.3396 -0.5629|N -1.045 -0.5449 0.318|N 2.5511 0.112 0.5323|N 3.6448 0.3698 -0.2688,4-1|C 0.2393 -0.3277 0.9759,3-1|C 1.3211 -0.1154 -0.0618,0-2,4-1,6-1|C -1.3802 -1.926 0.0045,3-1|C -1.9302 0.4821 -0.01,1-1,2-2,3-1|H 0.1868 0.5591 1.6161,6-1|H 0.4829 -1.1936 1.6008,6-1|H -0.5957 -2.3516 -0.6276,8-1|H -2.3363 -1.9974 -0.5206,8-1|H -1.4466 -2.4925 0.938,8-1|H 2.6831 0.1059 1.5388,4-1|H 4.022 1.2694 0.0265,5-1|H 4.3538 -0.3233 -0.0331,5-1|H -2.1267 2.4214 0.1009,1-1',
  '(2-hydrazino-2-keto-ethyl)carbamic acid|C3H7N3O3|22315336|3d|16|15|O -1.2026 -1.2155 -0.7646|O 3.1127 -0.4163 -0.5095|O 1.8364 1.4427 -0.2844|N 1.1409 -0.6084 0.5761|N -2.2284 0.566 0.3201|N -3.3359 0.5406 -0.5027,4-1|C -0.1132 -0.2022 1.1393,3-1|C -1.2137 -0.3527 0.1103,0-2,4-1,6-1|C 2.0039 0.2458 -0.0845,1-1,2-2,3-1|H -0.3359 -0.8502 1.9921,6-1|H -0.037 0.8345 1.4824,6-1|H 1.4084 -1.585 0.655,3-1|H -2.2042 1.2526 1.0675,4-1|H -4.1491 0.4198 0.0997,5-1|H -3.4232 1.4708 -0.9097,5-1|H 3.7348 0.1782 -0.9806,1-1',
  '(2-hydrazino-2-keto-ethyl)urea|C3H8N4O2|13676548|3d|17|16|O -1.1928 -1.2149 -0.7596|O 1.8124 1.4384 -0.2911|N 1.1361 -0.6053 0.5938|N -2.2395 0.5613 0.3139|N -3.3445 0.5207 -0.5114,3-1|N 3.1512 -0.413 -0.5138|C -0.1188 -0.1817 1.1422,2-1|C -1.2149 -0.3479 0.1111,0-2,3-1,6-1|C 2.0109 0.2423 -0.085,1-2,2-1,5-1|H -0.3485 -0.8118 2.0065,6-1|H -0.0408 0.8613 1.4651,6-1|H 1.3938 -1.5831 0.6869,2-1|H -2.2239 1.2516 1.0581,3-1|H -4.158 0.395 0.0895,4-1|H -3.4399 1.448 -0.9235,4-1|H 3.2974 -1.4005 -0.334,5-1|H 3.8788 0.0774 -1.0229,5-1',
  '(2-hydroperoxy-1-methyl-ethyl)amine|C3H9NO2|20679231|3d|15|14|O 1.3774 -0.3639 0.3058|O 2.6208 0.1996 -0.1914,0-1|N -2.0359 0.9758 -0.0858|C -1.0045 0.027 0.3303,2-1|C 0.3619 0.5264 -0.1405,0-1,3-1|C -1.3197 -1.3649 -0.2185,3-1|H -1.0011 -0.0389 1.4252,3-1|H 0.3966 0.5886 -1.2354,4-1|H 0.5651 1.5231 0.2701,4-1|H -1.3165 -1.3729 -1.3142,5-1|H -2.3059 -1.7038 0.1184,5-1|H -0.5857 -2.1005 0.1267,5-1|H -1.8549 1.8866 0.3342,2-1|H -2.9434 0.6727 0.2655,2-1|H 2.6988 -0.3925 -0.9589,1-1',
  '(2-hydroxy-1-methyl-ethyl)-methanidyl-ammonium|C4H11NO|23378676|3d|17|16|O 2.002 -0.8894 -0.1515|N -0.7709 -0.6464 0.4684|C -0.0219 0.406 -0.2781,1-1|C 1.4339 0.3744 0.1701,0-1,2-1|C -0.6813 1.7466 0.0038,2-1|C -1.9617 -0.9911 -0.2126,1-1|H -0.0704 0.1548 -1.346,2-1|H -0.9721 -0.3411 1.4312,1-1|H -0.1829 -1.487 0.5637,1-1|H 2.0111 1.1492 -0.3452,3-1|H 1.5243 0.5318 1.2505,3-1|H -0.6822 1.9793 1.0746,4-1|H -0.1418 2.5506 -0.5089,4-1|H -1.7172 1.7753 -0.3499,4-1|H -1.9342 -1.7087 -1.024,5-1|H -2.9088 -0.5737 0.1076,5-1|H 2.9278 -0.8693 0.1451,0-1',
  '(2-hydroxy-1-methyl-ethyl)carbamic acid|C4H9NO3|17909935|3d|17|16|O -2.2166 -1.4758 -0.4427|O 2.4297 -0.7772 0.7543|O 1.873 0.3186 -1.1495|N 0.2948 -0.1184 0.5059|C -0.8572 0.4862 -0.1241,3-1|C -2.1339 -0.2503 0.2759,0-1,4-1|C -0.9364 1.9621 0.2442,4-1|C 1.5467 -0.1452 -0.064,1-1,2-2,3-1|H -0.7201 0.4073 -1.2099,4-1|H -2.1634 -0.4668 1.3493,5-1|H -3.0189 0.3386 0.0123,5-1|H -1.0538 2.0949 1.3256,6-1|H -1.7835 2.4458 -0.2533,6-1|H -0.0249 2.4912 -0.0549,6-1|H 0.1918 -0.5053 1.4394,3-1|H -3.0416 -1.9116 -0.169,0-1|H 3.3301 -0.8072 0.366,1-1',
  '(2-hydroxy-1-methyl-ethyl)urea|C4H10N2O2|20465494|3d|18|17|O -2.2178 -1.4802 -0.4431|O 1.8407 0.339 -1.1592|N 0.2902 -0.1212 0.5121|N 2.4781 -0.7803 0.7411|C -0.8618 0.4832 -0.118,2-1|C -2.138 -0.2561 0.2785,0-1,4-1|C -0.9437 1.9581 0.2536,4-1|C 1.5522 -0.1425 -0.065,1-2,2-1,3-1|H -0.7244 0.407 -1.2039,4-1|H -2.1682 -0.4754 1.3513,5-1|H -3.0234 0.332 0.0153,5-1|H -0.0327 2.4894 -0.0431,6-1|H -1.0626 2.0882 1.3351,6-1|H -1.791 2.4416 -0.2437,6-1|H 0.1916 -0.4842 1.4555,2-1|H -3.0424 -1.918 -0.1714,0-1|H 2.2212 -1.1731 1.6404,3-1|H 3.4465 -0.8757 0.4545,3-1',
  '(2-hydroxy-1-methylol-ethyl)carbamic acid|C4H9NO4|17801386|3d|18|17|O -1.455 -2.246 0.0438|O -1.5561 1.9016 0.7437|O 2.5705 -0.2189 1.0105|O 2.0963 0.19 -1.1673|N 0.4104 -0.1502 0.4019|C -0.7345 -0.0073 -0.4737,4-1|C -1.8807 -0.8882 0.0181,0-1,5-1|C -1.162 1.4572 -0.5496,1-1,5-1|C 1.711 -0.0382 -0.0273,2-1,3-2,4-1|H -0.4282 -0.3422 -1.4724,5-1|H -2.7444 -0.8101 -0.6502,6-1|H -2.194 -0.6187 1.0325,6-1|H -2.0081 1.5806 -1.2334,7-1|H -0.3371 2.0904 -0.8931,7-1|H 0.2481 -0.2967 1.3938,4-1|H -2.2097 -2.7754 0.3534,0-1|H -1.8229 2.8324 0.6557,1-1|H 3.5065 -0.1433 0.7267,2-1',
  '(2-hydroxy-1-methylol-ethyl)urea|C4H10N2O3|11600678|3d|19|18|O -1.4596 -2.2467 0.0471|O -1.5601 1.9006 0.7486|O 2.0645 0.1932 -1.1858|N 0.4061 -0.1515 0.4075|N 2.6201 -0.2176 1.0034|C -0.7381 -0.0080 -0.469,3-1|C -1.8848 -0.8887 0.0217,0-1,5-1|C -1.1651 1.4567 -0.5446,1-1,5-1|C 1.7169 -0.038 -0.029,2-2,3-1,4-1|H -0.4322 -0.343 -1.4676,5-1|H -2.7476 -0.8172 -0.6481,6-1|H -2.2115 -0.6229 1.0326,6-1|H -2.0107 1.5804 -1.2289,7-1|H -0.3399 2.0899 -0.8873,7-1|H 0.2414 -0.2644 1.4034,3-1|H -0.6893 -2.3003 0.6383,0-1|H -1.827 2.8315 0.6606,1-1|H 2.3148 -0.4093 1.9517,4-1|H 3.6202 -0.1639 0.8416,4-1',
  '(2-hydroxy-1-methylol-ethylidene)urea|C4H8N2O3|21538401|3d|17|16|O 2.6258 -1.2769 0.3569|O 0.3908 2.3519 -0.0171|O -2.1638 0.6522 -0.4131|N -0.3248 -0.7386 -0.5034|N -2.2255 -1.391 0.6053|C 0.674 -0.0078 -0.1095,3-2|C 2.0563 -0.3945 -0.5885,0-1,5-1|C 0.5673 1.206 0.7909,1-1,5-1|C -1.6002 -0.4012 -0.1215,2-2,3-1,4-1|H 2.6834 0.4962 -0.6856,6-1|H 1.9887 -0.8993 -1.557,6-1|H -0.2669 1.1141 1.4907,7-1|H 1.4919 1.3129 1.3665,7-1|H 3.5127 -1.5103 0.0336,0-1|H 0.3897 3.1232 0.5749,1-1|H -1.7538 -2.2614 0.8268,4-1|H -3.1762 -1.279 0.9408,4-1',
  '(2-hydroxyethylamino)methanediol|C3H9NO3|23213046|3d|16|15|O -2.6688 -0.7812 0.0077|O -1.7327 1.3357 0.2363|O 3.2534 0.2992 -0.1243|N -0.308 -0.5921 0.1473|C 0.8661 0.1881 -0.2231,3-1|C 2.1361 -0.4847 0.2729,2-1,4-1|C -1.546 0.0348 -0.3168,0-1,1-1,3-1|H 0.8196 1.1979 0.2026,4-1|H 0.9248 0.3104 -1.312,4-1|H -0.2383 -1.527 -0.2535,3-1|H 2.247 -1.4856 -0.1575,5-1|H 2.1389 -0.5653 1.3651,5-1|H -1.5086 0.1255 -1.4097,6-1|H -3.3429 -0.6269 -0.6757,0-1|H -2.2375 1.8535 -0.4135,1-1|H 4.0496 -0.1518 0.2049,2-1',
  '(2-imino-1-methyl-ethylidene)-methyl-amine|C4H8N2|22749895|3d|14|13|N 0.6658 -0.8035 0.1004|N -2.093 -0.7179 -0.1982|C 0.0589 0.332 0.0736,0-2|C 0.6865 1.6829 -0.1156,2-1|C -1.4307 0.3104 0.1981,1-2,2-1|C 2.1125 -0.8039 -0.0583,0-1|H 1.4914 1.827 0.6099,3-1|H 1.0908 1.7571 -1.1288,3-1|H -0.048 2.4805 0.0247,3-1|H -1.9056 1.2028 0.6337,4-1|H 2.6068 -0.3182 0.789,5-1|H 2.4201 -0.3245 -0.9933,5-1|H 2.4657 -1.8394 -0.0935,5-1|H -3.0943 -0.5599 -0.0395,1-1',
  '(2-imino-1-methyl-ethylidene)amine|C3H6N2|18402839|3d|11|10|N -0.5418 -1.3669 -0.0257|N 1.9058 0.0439 0.1848|C -0.4927 -0.0773 -0.0428,0-2|C -1.6951 0.8003 0.1157,2-1|C 0.8237 0.6001 -0.2319,1-2,2-1|H -1.8484 1.3742 -0.8023,3-1|H -2.5894 0.2046 0.3158,3-1|H -1.5349 1.4903 0.9487,3-1|H 0.8024 1.5827 -0.7281,4-1|H -1.506 -1.6879 0.1098,0-1|H 2.7042 0.6529 -0.0257,1-1',
  '(2-imino-1-methyl-propyl)amine|C4H10N2|20687863|3d|16|15|N 1.294 0.0161 -1.2612|N -1.6292 1.0031 0.1171|C 0.731 0.4546 0.0115,0-1|C -0.7369 0.0706 0.0166,1-2,2-1|C 1.4829 -0.164 1.1815,2-1|C -1.1418 -1.3804 -0.0654,3-1|H 0.81 1.5462 0.0774,2-1|H 1.4929 -1.2585 1.1289,4-1|H 2.5227 0.1799 1.2045,4-1|H 1.0131 0.1132 2.1316,4-1|H -0.9136 -1.872 0.8839,5-1|H -0.5991 -1.8834 -0.8691,5-1|H -2.2137 -1.4749 -0.2596,5-1|H 2.2839 0.256 -1.2992,0-1|H 0.8498 0.5227 -2.0263,0-1|H -2.5733 0.6042 0.1206,1-1',
  '(2-imino-1-methyl-propylidene)amine|C4H8N2|15776164|3d|14|13|N 1.2842 -0.9298 0.8348|N -1.284 0.9322 0.8324|C 0.7448 -0.0588 0.051,0-2|C -0.7449 0.0587 0.0509,1-2,2-1|C 1.5131 0.8178 -0.8856,2-1|C -1.5133 -0.8201 -0.8834,3-1|H 2.5881 0.7236 -0.7116,4-1|H 1.2925 0.5272 -1.9163,4-1|H 1.2204 1.8605 -0.7361,4-1|H -1.2196 -1.8624 -0.7322,5-1|H -1.2938 -0.5313 -1.9147,5-1|H -2.5882 -0.7264 -0.7085,5-1|H 2.3042 -0.922 0.7307,0-1|H -2.304 0.9242 0.7284,1-1',
  '(2-keto-1-methyl-ethyl)carbamic acid|C4H7NO3|22051293|3d|15|14|O 2.5758 -1.1478 0.1838|O -2.6931 0.2869 0.6525|O -1.6679 -1.0577 -0.8562|N -0.4972 0.6166 0.2632|C 0.8006 0.4102 -0.3222,3-1|C 1.6075 1.6943 -0.3509,4-1|C 1.4851 -0.6696 0.4849,0-2,4-1|C -1.6108 -0.1329 -0.0551,1-1,2-2,3-1|H 0.6657 0.0233 -1.3386,4-1|H 1.7792 2.079 0.6609,5-1|H 2.5875 1.5309 -0.8117,5-1|H 1.0863 2.4717 -0.9197,5-1|H -0.596 1.3224 0.9873,3-1|H 0.9698 -1.0106 1.4,6-1|H -3.4948 -0.2362 0.4381,1-1',
  '(2-keto-1-nitroso-propyl)urea|C4H7N3O3|21119869|3d|17|16|O 0.8264 -1.6596 -1.1595|O -2.0151 -0.3119 1.3403|O 1.9353 2.1184 0.3495|N -0.7921 0.4321 -0.4928|N 1.468 1.3377 -0.4876,2-2|N -3.0781 0.2343 -0.6207|C 0.5196 0.365 0.1214,3-1,4-1|C 1.0819 -1.0215 -0.1375,0-2,6-1|C 2.0129 -1.5785 0.9094,7-1|C -1.9587 0.084 0.1774,1-2,3-1,5-1|H 0.4278 0.5371 1.1988,6-1|H -0.8611 0.6934 -1.4722,3-1|H 1.4934 -1.6327 1.8694,8-1|H 2.898 -0.9436 0.9942,8-1|H 2.3264 -2.5865 0.6239,8-1|H -3.0102 0.5639 -1.5777,5-1|H -4.0056 0.0192 -0.2704,5-1',
  '(2-keto-2-methoxy-ethyl)-methanidyl-ammonium|C4H9NO2|23547058|3d|16|15|O 1.5842 -0.7604 0.0013|O 0.6933 1.3682 -0.0083|N -1.8855 0.3635 0.0186|C -0.7433 -0.5827 -0.0173,2-1|C 0.5675 0.1513 -0.0084,0-1,1-2,3-1|C -3.1212 -0.3303 0.0017,2-1|C 2.9051 -0.2095 0.0124,0-1|H -0.8091 -1.2184 0.8722,3-1|H -0.8223 -1.1697 -0.9386,3-1|H -1.8317 1.0074 -0.7833,2-1|H -1.8238 0.9548 0.8594,2-1|H -3.5943 -0.6148 0.9339,5-1|H -3.6033 -0.5534 -0.9424,5-1|H 3.6188 -1.0376 0.0194,6-1|H 3.0567 0.3925 0.9135,6-1|H 3.0725 0.3909 -0.8869,6-1',
  '(2-keto-2-methoxy-ethyl)-methyloximino-oxido-ammonium|C4H8N2O4|524103|3d|18|17|O -2.7093 -0.0385 0.5801|O 2.7498 -0.177 -0.2176|O -1.2456 -0.5391 -1.1313|O 1.0848 1.6378 -0.6601|N 0.7898 0.6989 0.1597,3-1|N 1.5358 -0.2851 0.4794,1-1,4-2|C -0.5189 0.7292 0.8047,4-1|C -1.497 -0.0248 -0.0502,0-1,2-2,6-1|C -3.757 -0.7239 -0.1134,0-1|C 3.5676 -1.2777 0.1487,1-1|H -0.44 0.2669 1.7934,6-1|H -0.831 1.7734 0.8995,6-1|H -3.4963 -1.7781 -0.2468,8-1|H -3.9467 -0.2468 -1.0797,8-1|H -4.6643 -0.6607 0.4932,8-1|H 3.7725 -1.2585 1.2237,9-1|H 4.5152 -1.2 -0.3907,9-1|H 3.083 -2.2197 -0.1259,9-1',
  '(2-keto-2-methoxy-ethyl)carbamic acid|C4H7NO4|21718771|3d|16|15|O 1.2093 0.8587 -0.1882|O 2.4464 -1.0182 0.3022|O -2.8231 0.7838 -0.5113|O -1.8991 -0.1306 1.3449|N -0.9536 -0.4582 -0.7595|C 0.1603 -1.2785 -0.3797,4-1|C 1.4008 -0.482 -0.0494,0-1,1-2,5-1|C -1.8828 0.0423 0.1325,2-1,3-2,4-1|C 2.3418 1.6825 0.1086,0-1|H -0.1131 -1.8705 0.4989,5-1|H 0.3841 -1.9368 -1.2238,5-1|H -1.0598 -0.2174 -1.7404,4-1|H 2.0518 2.7257 -0.0426,8-1|H 3.1693 1.4465 -0.5672,8-1|H 2.6437 1.5496 1.1518,8-1|H -3.4902 1.1463 0.1098,2-1',
  '(2-methoxy-1-methyl-ethyl)amine|C4H11NO|123458|3d|17|16|O 1.3822 -0.2905 -0.2914|N -2.0742 0.9342 0.0927|C -1.0106 0.0247 -0.3304,1-1|C 0.3358 0.5639 0.1536,0-1,2-1|C -1.2825 -1.3835 0.1997,2-1|C 2.6492 0.1512 0.1758,0-1|H -1.0007 -0.0231 -1.4258,2-1|H 0.5026 1.5716 -0.2474,3-1|H 0.3539 0.6206 1.2498,3-1|H -2.2568 -1.7494 -0.1432,4-1|H -1.2793 -1.4072 1.2953,4-1|H -0.5252 -2.0905 -0.1548,4-1|H -2.1101 0.9745 1.1109,1-1|H -2.9775 0.5679 -0.2058,1-1|H 2.8676 1.1563 -0.1981,5-1|H 3.413 -0.5344 -0.201,5-1|H 2.6804 0.1404 1.2696,5-1',
  '(2-methoxy-1-methyl-ethylidene)amine|C4H9NO|20069403|3d|15|14|O -1.3167 0.2188 0.3759|N 1.8675 -1.0235 0.2381|C -0.3895 -0.3912 -0.4939,0-1|C 1.0356 -0.09 -0.0917,1-2,2-1|C 1.466 1.3477 -0.0296,3-1|C -2.6631 -0.0618 0.0013,0-1|H -0.5335 -1.4778 -0.4932,2-1|H -0.533 -0.0181 -1.5146,2-1|H 1.0236 1.8169 0.8532,4-1|H 2.5541 1.4357 0.0272,4-1|H 1.1182 1.8718 -0.9241,4-1|H -3.3278 0.439 0.7101,5-1|H -2.8539 -1.1385 0.0416,5-1|H -2.8676 0.3215 -1.0029,5-1|H 2.7769 -0.6302 0.5005,1-1',
  '(2-methoxyacetyl)carbamic acid|C4H7NO4|20728390|3d|16|15|O -2.6422 -0.2521 0.0012|O -0.2984 -1.4195 0.0055|O 3.0655 1.1365 -0.0021|O 2.5188 -1.0631 -0.0123|N 0.8758 0.5984 0.0094|C -1.5386 0.6297 -6.0E-4,0-1|C -0.2713 -0.1912 0.0128,1-2,4-1,5-1|C -3.8817 0.4496 -0.011,0-1|C 2.1721 0.1117 -0.0028,2-1,3-2,4-1|H -1.559 1.2657 0.8913,5-1|H -1.5499 1.2508 -0.9031,5-1|H 0.7654 1.609 0.0144,4-1|H -4.692 -0.2842 -0.0089,7-1|H -3.9648 1.0619 -0.9141,7-1|H -3.974 1.0769 0.8808,7-1|H 3.9917 0.8134 -0.0103,2-1',
  '(2-nitroethylideneamino)urea|C3H6N4O3|2750467|3d|16|15|O -2.7731 -1.1631 -0.8272|O -3.5725 0.8324 -0.3437|O 3.0136 -1.2113 0.2934|N -2.7969 -0.1216 -0.1447,0-1,1-2|N 1.5523 0.5551 -0.0699|N 0.4957 -0.1085 0.4505,4-1|N 3.7604 0.7351 -0.6692|C -1.8632 -0.0178 0.984,3-1|C -0.6025 0.5721 0.4386,5-2,7-1|C 2.7862 -0.0724 -0.1117,2-2,4-1,6-1|H -1.7059 -1.0155 1.4009,7-1|H -2.2979 0.6468 1.7345,7-1|H -0.6602 1.6028 0.0414,8-1|H 1.4144 1.4985 -0.4178,4-1|H 4.7174 0.4131 -0.7677,6-1|H 3.5507 1.6719 -0.997,6-1',
  '(2-nitrovinylamino)urea|C3H6N4O3|40481478|3d|16|15|O -2.8163 1.0626 0.8408|O 2.7079 -1.2663 0.5097|O 3.9559 0.5154 0.1651|N -0.6268 0.408 -0.7018|N -1.7511 -0.3774 -0.6387,3-1|N 2.8722 -0.0894 0.1518,1-1,2-2|N -3.8606 -0.8524 0.1255|C 0.5851 -0.0545 -0.31,3-1|C 1.7339 0.6191 -0.3071,5-1,7-2|C -2.8001 0.035 0.1647,0-2,4-1,6-1|H -0.7267 1.3535 -1.0514,3-1|H -1.7604 -1.2119 -1.2142,4-1|H 0.5022 -1.0858 0.02,7-1|H 1.9173 1.6385 -0.6107,8-1|H -3.8271 -1.6946 -0.439,6-1|H -4.7053 -0.687 0.6623,6-1',
  '(2E)-2-(1-aminoethylimino)acetic acid|C4H8N2O2|23471317|3d|16|15|O -2.6043 0.9717 -0.4493|O -2.2778 -0.9715 0.736|N 0.4498 0.0912 0.326|N 2.3693 -1.1647 -0.4721|C 1.7852 0.1638 -0.2809,2-1,3-1|C 2.6942 0.9695 0.645,4-1|C -0.5124 0.0126 -0.5166,2-2|C -1.9039 -0.0726 0.0119,0-1,1-2,6-1|H 1.7505 0.6786 -1.2499,4-1|H 2.7798 0.4993 1.6316,5-1|H 3.7009 1.0719 0.2251,5-1|H 2.2895 1.9764 0.7971,5-1|H 3.2907 -1.0765 -0.8988,3-1|H 1.7973 -1.6898 -1.132,3-1|H -0.4141 -0.0063 -1.6146,6-1|H -3.5328 0.9657 -0.1329,0-1',
  '(2E)-2-(1-hydroxyethylimino)acetic acid|C4H7NO3|19926025|3d|15|14|O -2.2045 1.2954 0.0846|O 2.449 1.0777 -0.4406|O 2.4011 -1.144 0.1494|N -0.4493 -0.4164 -0.1562|C -1.7919 -0.0526 0.3147,0-1,3-1|C -2.7876 -0.9524 -0.4071,4-1|C 0.4871 0.2395 0.424,3-2|C 1.8961 -0.0473 0.0311,1-1,2-2,6-1|H -1.8641 -0.2443 1.3929,4-1|H -2.7732 -0.7612 -1.4862,5-1|H -3.8093 -0.7596 -0.0626,5-1|H -2.5576 -2.0104 -0.2447,5-1|H 0.3516 1.0065 1.2048,6-1|H -3.093 1.4006 0.4656,0-1|H 3.3821 0.9473 -0.7139,1-1',
  '(2E)-2-(1-hydroxyethyloximino)acetic acid|C4H7NO4|21283307|3d|16|15|O -1.1313 -0.5796 -0.2902|O -2.3999 1.37 0.1232|O 3.1354 -0.9449 0.4154|O 2.7088 1.2296 -0.198|N 0.021 0.0516 0.1984,0-1|C -2.2647 -0.0244 0.3728,0-1,1-1|C -3.5032 -0.7183 -0.1673,5-1|C 1.0405 -0.4513 -0.4015,4-2|C 2.3934 0.0672 -0.0529,2-1,3-2,7-1|H -2.1774 -0.185 1.4531,5-1|H -3.5848 -0.587 -1.2525,6-1|H -3.46 -1.7952 0.0248,6-1|H -4.4123 -0.3085 0.284,6-1|H -2.8525 1.4906 -0.7283,1-1|H 1.0076 -1.2432 -1.1681,7-1|H 4.0415 -0.6596 0.6601,2-1',
  '(2E)-2-(2-ketovinyloximino)acetaldehyde|C4H3NO3|21624557|3d|11|10|O -0.5844 -0.3013 -2.0E-4|O 3.9304 -0.3975 5.0E-4|O -3.9474 -0.4015 0|N 0.5703 0.4905 1.0E-4,0-1|C 1.5952 -0.2863 -3.0E-4,3-2|C 2.9517 0.3282 -3.0E-4,1-2,4-1|C -1.6584 0.5273 2.0E-4,0-1|C -2.8576 0.0405 1.0E-4,2-2,6-2|H 1.5593 -1.3885 -7.0E-4,4-1|H -1.4632 1.5893 -1.0E-4,6-1|H 2.9811 1.4291 -0.0024,5-1',
  '(2E)-2-(cyanomethyloximino)acetic acid|C4H4N2O3|14307584|3d|13|12|O -0.9428 -0.2551 0.1075|O 3.3972 -1.0789 -0.2154|O 2.9817 1.1539 0.1437|N 0.2897 0.3698 -0.1247,0-1|N -4.3298 -0.4319 0.1359|C -1.9732 0.6488 -0.2627,0-1|C 1.225 -0.4461 0.2095,3-2|C 2.6394 -0.0060 0.0464,1-1,2-2,6-1|C -3.2872 0.0457 -0.0401,4-3,5-1|H -1.861 0.9113 -1.3211,5-1|H -1.8811 1.5652 0.3318,5-1|H 1.069 -1.4537 0.6308,6-1|H 4.3427 -0.8463 -0.3345,1-1',
  '(2E)-2-(diaminomethylenehydrazono)acetic acid methyl ester|C4H8N4O2|10514181|3d|18|17|O 2.8268 0.7372 -0.2143|O 2.0067 -1.3534 0.3881|N -1.5923 0.7062 0.184|N -0.4796 -0.115 0.033,2-1|N -3.9811 0.6042 0.0095|N -2.7154 -1.252 -0.4094|C -2.712 0.075 -0.0539,2-2,4-1,5-1|C 1.9014 -0.1647 0.1621,0-1,1-2|C 0.596 0.546 0.276,3-2,7-1|C 4.1494 0.2165 -0.3752,0-1|H 0.6387 1.6046 0.5857,8-1|H 4.5145 -0.1908 0.5726,9-1|H 4.804 1.0375 -0.6797,9-1|H 4.1625 -0.5509 -1.1553,9-1|H -4.1318 1.5754 0.2599,4-1|H -4.8002 0.0414 -0.1925,4-1|H -3.5804 -1.7479 -0.5947,5-1|H -1.8512 -1.7755 -0.496,5-1',
  '(2E)-2-(dimethylhydrazono)acetaldehyde|C4H8N2O|10866266|3d|15|14|O -3.1332 -0.1448 0.2574|N 1.4022 -0.0074 0.2406|N 0.2479 0.3176 -0.3983,1-1|C 1.9631 -1.3181 -0.1133,1-1|C 2.4503 1.0078 0.1062,1-1|C -0.7957 -0.0704 0.2479,2-2|C -2.1345 0.2154 -0.3406,0-2,5-1|H 1.2243 -2.1094 0.0556,3-1|H 2.8299 -1.556 0.5131,3-1|H 2.2657 -1.3556 -1.1658,3-1|H 3.3148 0.7679 0.7349,4-1|H 2.0759 1.9821 0.4399,4-1|H 2.7852 1.1102 -0.9322,4-1|H -0.7972 -0.6038 1.2148,5-1|H -2.1325 0.748 -1.3046,6-1',
  '(2E)-2-(dimethylhydrazono)acetic acid|C4H8N2O2|12505487|3d|16|15|O -2.6864 -0.7481 -0.6653|O -2.1546 0.831 0.9191|N 1.7051 -0.1875 -0.1776|N 0.4864 0.0197 0.3859,2-1|C 2.3323 1.0051 -0.7623,2-1|C 2.6635 -0.8327 0.7238,2-1|C -0.4751 -0.1424 -0.4544,3-2|C -1.8713 0.055 0.0308,0-1,1-2,6-1|H 2.5583 1.7568 0.0023,4-1|H 1.6676 1.4638 -1.5027,4-1|H 3.258 0.7443 -1.287,4-1|H 2.2448 -1.768 1.112,5-1|H 2.9124 -0.192 1.5773,5-1|H 3.5873 -1.0938 0.196,5-1|H -0.3623 -0.4001 -1.5226,6-1|H -3.6225 -0.6608 -0.3854,0-1',
  '(2E)-2-(formamidohydrazono)acetic acid|C3H5N3O3|20242938|3d|14|13|O 3.2952 0.9512 -0.0731|O 2.8286 -1.297 0.0453|O -3.6605 -0.0891 0.8575|N -1.0155 0.4366 0.0588|N -2.014 0.0285 -0.7987,3-1|N 0.1822 -0.0329 -0.3422,3-1|C 1.1381 0.3288 0.4395,5-2|C 2.5207 -0.1255 0.1126,0-1,1-2,6-1|C -3.2749 -0.2006 -0.2997,2-2,4-1|H -1.0109 1.4565 0.0724,3-1|H -1.7898 -0.0926 -1.7807,4-1|H 1.0385 0.9494 1.3473,6-1|H -3.9563 -0.5193 -1.1059,8-1|H 4.2211 0.7104 -0.2901,0-1',
  '(2E)-2-(hydroxyhydrazono)acetic acid|C2H4N2O3|18694054|3d|11|10|O 2.2186 1.037 -0.3419|O -3.1025 -0.1584 -0.4265|O 1.9396 -1.2205 -0.0067|N -0.8217 -0.1649 -0.1305|N -1.9855 0.2588 0.395,1-1,3-1|C 0.1956 0.3179 0.4917,3-2|C 1.556 -0.0699 0.0188,0-1,2-2,5-1|H 0.1662 1.0001 1.3596,5-1|H -2.0591 1.2749 0.3459,4-1|H 3.125 0.8403 -0.6614,0-1|H -3.6186 -0.6426 0.2399,1-1',
  '(2E)-2-(methoxymethylimino)acetaldehyde|C4H7NO2|21348790|3d|14|13|O 2.0499 -0.2406 -0.6159|O -2.985 -0.6086 -0.3083|N 0.0813 0.8076 0.4944|C 1.3774 0.9494 -0.1846,0-1,2-1|C 2.4133 -1.0749 0.4758,0-1|C -0.7886 0.1885 -0.2162,2-2|C -2.1483 -0.0214 0.3548,1-2,5-1|H 2.0529 1.5044 0.4776,3-1|H 1.2489 1.5817 -1.0718,3-1|H 2.9566 -1.9378 0.0811,4-1|H 1.5249 -1.4375 1.001,4-1|H 3.0688 -0.5384 1.1686,4-1|H -0.6249 -0.2089 -1.2319,5-1|H -2.3115 0.3784 1.3679,6-1',
  '(2E)-2-[(N\'-aminohydrazino)methylimino]acetic acid|C3H8N4O2|16735694|3d|17|16|O -3.3686 -0.9734 0.4693|O -3.0686 1.2379 -0.0854|N 2.105 0.2384 0.2805|N 3.2983 -0.2955 -0.2947,2-1|N -0.3189 0.1666 0.1248|N 4.4423 0.2548 0.3446,3-1|C 0.9512 -0.3549 -0.4003,2-1,4-1|C -1.3438 -0.3599 -0.4387,4-2|C -2.6969 0.0861 -2.0E-4,0-1,1-2,7-1|H 1.0103 -0.1408 -1.4762,6-1|H 0.9722 -1.4446 -0.263,6-1|H 2.0908 1.2472 0.1367,2-1|H 3.3128 -1.3068 -0.1639,3-1|H -1.3227 -1.1226 -1.2349,7-1|H 4.4301 1.2674 0.2326,5-1|H 4.3786 0.0804 1.3467,5-1|H -4.2712 -0.7372 0.772,0-1',
  '(2E)-2-[(N\'-methylamidino)hydrazono]acetic acid|C4H8N4O2|10820654|3d|18|17|O -3.76 0.5689 0.5026|O -2.8701 -1.3567 -0.3841|N 0.6529 0.7968 -0.115|N 2.2582 -0.8989 0.1465|N 2.8506 1.4035 -0.1657|N -0.4225 -0.0201 -0.0185,2-1|C 1.9638 0.3553 -0.0332,2-1,3-2,4-1|C 3.6706 -1.2491 0.2171,3-1|C -1.5442 0.5999 -0.1231,5-2|C -2.7992 -0.1996 -0.0266,0-1,1-2,8-1|H 0.4914 1.7909 -0.2558,2-1|H 3.7615 -2.3292 0.3689,7-1|H 4.1645 -0.7575 1.0618,7-1|H 4.1921 -1.0048 -0.7142,7-1|H 2.5228 2.3536 -0.3026,4-1|H 3.8548 1.2689 -0.1309,4-1|H -1.6698 1.6825 -0.2992,8-1|H -4.612 0.0909 0.5914,0-1',
  '(2E)-2-[[(E)-hydrazonomethyl]hydrazono]acetic acid|C3H6N4O2|23225232|3d|15|14|O -3.2392 0.4878 -0.8811|O -2.7117 -1.3008 0.4638|N 0.9021 0.8884 0.4162|N -0.1295 0.086 0.0667,2-1|N 2.6939 -0.5394 -0.2889|N 4.04 -0.5576 -0.3222,4-1|C -1.2816 0.5941 0.3272,3-2|C 2.2199 0.5476 0.2293,2-1,4-2|C -2.4938 -0.206 -0.011,0-1,1-2,6-1|H 0.6921 1.7887 0.841,2-1|H -1.4707 1.5787 0.7881,6-1|H 2.8807 1.3548 0.598,7-1|H 4.4111 0.3143 -0.6977,5-1|H 4.3515 -1.3098 -0.9337,5-1|H -4.0547 0.0071 -1.1382,0-1',
  '(2E)-2-[amidino(methyl)hydrazono]acetic acid|C4H8N4O2|44457708|3d|18|17|O 3.276 0.8881 -0.0783|O 2.7597 -1.3448 0.1081|N -1.0731 0.4795 0.1075|N 0.164 0.028 0.4827,2-1|N -1.8623 -1.7193 -0.0212|N -3.3961 0.0349 -0.1864|C -1.2564 1.93 0.0999,2-1|C -2.1651 -0.3782 -0.0374,2-1,4-1,5-2|C 1.0821 0.2645 -0.3886,3-2|C 2.4714 -0.1826 -0.0862,0-1,1-2,8-1|H -1.906 2.2314 0.9285,6-1|H -1.7166 2.2481 -0.8414,6-1|H -0.3099 2.4708 0.2089,6-1|H 0.9388 0.7672 -1.3604,8-1|H -2.5826 -2.4262 -0.1213,4-1|H -0.9072 -2.0404 0.0935,4-1|H -4.0075 -0.7843 -0.274,5-1|H 4.2081 0.6514 0.115,0-1',
  '(2E)-2-acetyloximinoacetic acid|C4H5NO4|18318789|3d|14|13|O -1.156 -0.6093 -0.2691|O -2.2677 1.2414 0.5715|O 3.0555 -0.7658 0.7679|O 2.7327 1.0658 -0.5838|N -0.0097 0.1356 0.0371,0-1|C -3.4928 -0.662 -0.2451|C -2.2559 0.1219 0.0765,0-1,1-2,5-1|C 1.0219 -0.5582 -0.2907,4-2|C 2.3721 0.0306 -0.0642,2-1,3-2,7-1|H -3.5339 -0.8664 -1.3179,5-1|H -4.3749 -0.0775 0.0318,5-1|H -3.5002 -1.5941 0.3256,5-1|H 1.0014 -1.5666 -0.7365,7-1|H 3.9571 -0.4257 0.9515,2-1',
  '(2E)-2-carbamoylimino-2-ureido-acetic acid|C4H6N4O4|9547891|3d|18|17|O 1.0608 -1.8838 1.2087|O -2.3516 1.5803 0.0433|O 1.1667 -1.9924 -1.0855|O 2.4472 1.2397 1.0781|N -1.4145 -0.5639 -0.0287|N 0.413 0.9422 0.0221|N -3.7003 -0.2775 -0.0364|N 2.3342 1.2195 -1.2019|C -0.0603 -0.2622 -0.0061,4-1,5-2|C -2.4701 0.3575 -0.0032,1-2,4-1,6-1|C 0.8002 -1.4872 -0.0446,0-1,2-2,8-1|C 1.7748 1.128 0.0542,3-2,5-1,7-1|H -1.6755 -1.5462 -0.0624,4-1|H -4.5649 0.2531 -0.0235,6-1|H -3.7791 -1.2881 -0.0748,6-1|H 3.3298 1.369 -1.3264,7-1|H 1.7679 1.1414 -2.04,7-1|H 1.6232 -2.6871 1.2348,0-1',
  '(2E)-2-chloro-2-hydroximino-acetyl chloride|C2HCl2NO2|21567392|3d|8|7|Cl 0.6992 2.1213 -0.1121|Cl -1.7345 -0.3142 -1.2714|O 1.1527 -1.6892 -0.0165|O -1.2684 -0.1616 1.3545|N 1.5326 -0.3496 -0.1313,2-1|C 0.5083 0.4291 -0.0222,0-1,4-2|C -0.8899 -0.0357 0.1991,1-1,3-2,5-1|H 2.0064 -2.1436 -0.1165,2-1',
  '(2E)-2-chloroiminoacetic acid|C2H2ClNO2|21690585|3d|8|7|Cl 2.7896 -0.1445 0.1234|O -1.6982 -1.1392 -0.145|O -1.5721 1.1474 0.0593|N 1.2139 0.3191 -0.4488,0-1|C -1.0892 0.0346 0.0683,1-1,2-2|C 0.356 -0.2175 0.3429,3-2,4-1|H 0.5625 -0.8526 1.2225,5-1|H -2.6559 -1.0332 -0.3292,1-1',
  '(2E)-2-ethyloximinoacetamide|C4H8N2O2|14307631|3d|16|15|O -1.4657 0.3761 0.1518|O 2.3175 -1.2413 0.097|N -0.2694 -0.2995 -0.1239,0-1|N 3.0005 0.9634 -0.203|C -2.5454 -0.463 -0.2304,0-1|C -3.8497 0.2487 0.0594,4-1|C 0.7105 0.4585 0.2214,2-2|C 2.1017 -0.043 0.0278,1-2,3-1,6-1|H -2.475 -0.6886 -1.3005,4-1|H -2.5003 -1.4009 0.3349,4-1|H -4.7047 -0.3713 -0.2239,5-1|H -3.9276 0.4928 1.124,5-1|H -3.9026 1.1953 -0.4886,5-1|H 0.6049 1.4622 0.6676,6-1|H 3.9843 0.761 -0.3472,3-1|H 2.7287 1.9407 -0.2424,3-1',
  '(2E)-2-ethyloximinoacetic acid|C4H7NO3|13210054|3d|15|14|O -1.4623 -0.3691 0.1536|O 2.9076 -0.9939 -0.2098|O 2.3897 1.2267 0.087|N -0.2648 0.3065 -0.1163,0-1|C -2.5402 0.4725 -0.2284,0-1|C -3.8458 -0.2392 0.055,4-1|C 0.7134 -0.4528 0.2283,3-2|C 2.1025 0.0493 0.0306,1-1,2-2,6-1|H -2.4958 1.4081 0.3406,4-1|H -2.4665 0.7021 -1.2975,4-1|H -4.6996 0.3829 -0.2283,5-1|H -3.8981 -1.1835 -0.4968,5-1|H -3.927 -0.4874 1.1185,5-1|H 0.6119 -1.4531 0.6825,6-1|H 3.839 -0.7203 -0.3503,1-1',
  '(2E)-2-hydrazono-3-hydroxy-succinonitrile|C4H4N4O|21874442|3d|13|12|O -1.4913 -1.3991 1.0699|N 0.9092 -1.1905 -0.5649|N 2.179 -0.9898 -0.9589,1-1|N -2.5952 0.9822 -1.0531|N 2.1315 1.6571 0.527|C -0.9994 -0.1135 0.7246,0-1|C 0.3964 -0.2499 0.1611,1-2,5-1|C -1.8902 0.4977 -0.2691,3-3,5-1|C 1.3601 0.8058 0.3633,4-3,6-1|H -0.9721 0.4989 1.6323,5-1|H -0.9438 -1.7349 1.8003,0-1|H 2.8116 -1.1708 -0.178,2-1|H 2.416 -1.6938 -1.6576,2-1',
  '(2E)-2-hydrazono-3-keto-butyramide|C4H7N3O2|45085335|3d|16|15|O 1.461 0.9991 -1.2608|O -2.0843 0.1362 -1.1232|N 0.1751 -1.55 0.118|N -2.0108 0.3917 1.1905|N 1.4712 -1.9116 0.1557,2-1|C -0.0579 -0.2805 -0.0155,2-2|C 1.0314 0.7495 -0.1457,0-2,5-1|C 1.5203 1.3592 1.1309,6-1|C -1.5061 0.1064 -0.0498,1-2,3-1,5-1|H 1.913 0.5834 1.7922,7-1|H 2.3217 2.0696 0.9093,7-1|H 0.704 1.8954 1.6209,7-1|H -1.4455 0.3384 2.032,3-1|H -2.9794 0.6691 1.3098,3-1|H 1.9686 -1.5577 -0.6606,4-1|H 1.5348 -2.9276 0.1227,4-1',
  '(2E)-2-hydrazonoacetaldehyde|C2H4N2O|11137083|3d|9|8|O 2.255 -0.2828 2.0E-4|N -1.1413 0.4504 -5.0E-4|N -2.2722 -0.28 8.0E-4,1-1|C -0.0844 -0.2831 -0.0010,1-2|C 1.2429 0.3955 5.0E-4,0-2,3-1|H -0.0596 -1.3873 -0.0042,3-1|H 1.22 1.4967 0.0022,4-1|H -3.0598 0.3185 0.2422,2-1|H -2.2301 -1.0255 0.6947,2-1',
  '(2E)-2-hydrazonoacetamide|C2H5N3O|19606642|3d|11|10|O -1.4039 -1.2121 0.0113|N -1.784 1.0782 -0.1554|N 1.3052 -0.204 -0.3692|N 2.5387 0.1337 0.0508,2-1|C -1.0384 -0.0496 0.06,0-2,1-1|C 0.3824 0.2538 0.4025,2-2,4-1|H 0.5361 0.8586 1.314,5-1|H -1.3902 2.0114 -0.0884,1-1|H -2.7686 1.0163 -0.3928,1-1|H 2.5895 1.123 0.2912,3-1|H 3.2076 -0.0337 -0.6984,3-1',
  '(2E)-2-hydrazonoacetic acid|C2H4N2O2|17768933|3d|10|9|O 1.6873 1.1038 -0.1581|O 1.4803 -1.1799 0.0102|N -1.2973 -0.2323 -0.3609|N -2.5334 0.1066 0.0503,2-1|C -0.3789 0.2515 0.3988,2-2|C 1.0421 -0.0497 0.0597,0-1,1-2,4-1|H -0.5342 0.8746 1.2973,4-1|H -2.5916 1.1011 0.2666,3-1|H -3.2008 -0.084 -0.6946,3-1|H 2.6316 0.9647 -0.3845,0-1',
  '(2E)-2-hydroximino-3-hydroxy-succinonitrile|C4H3N3O2|21666876|3d|12|11|O 1.5028 1.4247 -1.0255|O -2.1938 0.9137 0.9567|N -0.8742 1.195 0.5997,1-1|N 2.5932 -1.0318 1.0165|N -2.1574 -1.6064 -0.557|C 1.0008 0.1344 -0.7182,0-1|C -0.3903 0.2592 -0.1492,2-2,5-1|C 1.89 -0.5158 0.251,3-3,5-1|C -1.371 -0.7729 -0.3739,4-3,6-1|H 0.9665 -0.4493 -1.6445,5-1|H 0.9564 1.7878 -1.7435,0-1|H -2.417 1.6852 1.5045,1-1',
  '(2E)-2-hydroximino-N\',N\'-dimethyl-acetohydrazide|C4H9N3O2|23423520|3d|18|17|O 0.2442 1.5828 -0.6083|O 3.6498 -0.675 0.2815|N -2.0469 -5.0E-4 -0.0953|N -0.754 -0.3443 0.2849,2-1|N 2.5214 -0.2123 -0.3992,1-1|C -2.5911 -1.0202 -0.9899,2-1|C -2.8904 0.1525 1.0884,2-1|C 0.2752 0.5118 -0.024,0-2,3-1|C 1.5917 0.0054 0.4619,4-2,7-1|H -2.6494 -2.005 -0.5115,5-1|H -1.9698 -1.1131 -1.8882,5-1|H -3.5949 -0.7398 -1.3278,5-1|H -2.4934 0.9366 1.7435,6-1|H -2.9629 -0.7742 1.6699,6-1|H -3.902 0.4617 0.803,6-1|H -0.6091 -1.2176 0.7836,3-1|H 1.6793 -0.1504 1.5504,8-1|H 4.2787 -0.8055 -0.4483,1-1',
  '(2E)-2-hydroximino-N-(2-hydroxyethyl)acetamide|C4H8N2O3|10057546|3d|17|16|O -2.9464 1.4425 -0.333|O 0.4173 -1.5579 -0.6065|O 3.6191 0.9186 0.0259|N -0.7328 -0.0283 0.7514|N 2.5478 0.1725 -0.4705,2-1|C -2.0663 -0.5707 0.6319,3-1|C -2.8147 0.0417 -0.5379,0-1,5-1|C 0.3578 -0.58 0.121,1-2,3-1|C 1.6181 0.1615 0.4177,4-2,7-1|H -2.579 -0.3456 1.5729,5-1|H -2.0041 -1.6574 0.5138,5-1|H -3.8183 -0.3862 -0.6167,6-1|H -2.292 -0.1222 -1.4857,6-1|H -0.6118 0.8009 1.3258,3-1|H 1.6821 0.6533 1.4034,8-1|H -2.0497 1.8131 -0.2685,0-1|H 4.253 0.8635 -0.7091,2-1',
  '(2E)-2-hydroximinoacetaldehyde|C2H3NO2|18762340|3d|8|7|O -2.266 -0.3258 0|O 2.2453 -0.3077 3.0E-4|N -1.1358 0.4951 3.0E-4,0-1|C -0.0922 -0.255 -3.0E-4,2-2|C 1.2486 0.3934 -3.0E-4,1-2,3-1|H -0.0996 -1.3578 -9.0E-4,3-1|H 1.2504 1.4947 4.0E-4,4-1|H -2.9838 0.3298 6.0E-4,0-1',
  '(2E)-2-hydroximinoacetic acid chloro ester|C2H2ClNO3|23169662|3d|9|8|Cl -2.9329 -0.4789 0.2162|O -1.3177 -0.8114 -0.0773,0-1|O -0.8103 1.4628 -0.0311|O 2.9793 -0.4024 -0.0051|N 1.7662 0.1204 0.4489,3-1|C -0.5392 0.284 -0.1441,1-1,2-2|C 0.8545 -0.1744 -0.4076,4-2,5-1|H 1.0098 -0.7421 -1.3403,6-1|H 3.5873 -0.1283 0.7023,3-1',
  '(2E)-2-hydroximinoacetic acid cyano ester|C3H2N2O3|20486798|3d|10|9|O 0.9219 0.7051 0.1531|O 0.3154 -1.5411 0.0429|O -3.3898 0.4909 -0.043|N -2.1889 -0.076 -0.4757,2-1|N 3.3317 0.1899 -0.2182|C 0.0904 -0.3542 0.1751,0-1,1-2|C -1.2892 0.1601 0.4113,3-2,5-1|C 2.2085 0.4254 -0.0454,0-1,4-3|H -1.4452 0.7147 1.3516,6-1|H -3.9895 0.2587 -0.7721,2-1',
  '(2E)-2-hydroximinoacetonitrile|C2H2N2O|21451268|3d|7|6|O -2.3015 -0.0227 7.0E-4|N -0.9945 0.471 -6.0E-4,0-1|N 2.2996 0.2006 4.0E-4|C -0.1886 -0.5271 -4.0E-4,1-2|C 1.185 -0.1219 -1.0E-4,2-3,3-1|H -0.4574 -1.5946 6.0E-4,3-1|H -2.8209 0.7991 4.0E-4,0-1',
  '(2E)-2-hydroximinoacetyl chloride|C2H2ClNO2|22595796|3d|8|7|Cl 2.007 -1.2157 -0.1319|O -2.5571 -0.2749 0.0809|O 1.2839 1.3507 0.0043|N -1.3333 0.1836 -0.4123,1-1|C -0.4048 -0.2069 0.3866,3-2|C 1.0043 0.1632 0.0724,0-1,2-2,4-1|H -0.5585 -0.801 1.3032,4-1|H -3.1771 0.0686 -0.5845,1-1',
  '(2E)-2-hydroximinoethanehydroxamic acid|C2H4N2O3|18995353|3d|11|10|O -2.7663 0.4619 -0.2|O -0.79 -1.4534 0.0307|O 2.9642 0.3937 0.0187|N -1.4279 0.7919 0.0491,0-1|N 1.7494 -0.1172 -0.4443,2-1|C -0.5642 -0.2592 0.1377,1-2,3-1|C 0.8347 0.1823 0.4082,4-2,5-1|H 0.9923 0.7474 1.3423,6-1|H -1.1888 1.7768 0.0646,3-1|H -3.1219 0.4911 0.7044,0-1|H 3.5741 0.1165 -0.6858,2-1',
  '(2E)-2-methoxy-2-methyloximino-acetic acid|C4H7NO4|19067221|3d|16|15|O 1.5413 0.9614 -0.0206|O -1.7823 -0.2121 -0.014|O 0.7857 -1.6671 1.1959|O 0.8095 -1.781 -1.0961|N -0.8096 0.7966 -0.0047,1-1|C 0.3748 0.2826 -0.021,0-1,4-2|C 1.4557 2.3918 0.0039,0-1|C 0.6846 -1.1788 -0.0481,2-1,3-2,5-1|C -3.0596 0.4066 0.0047,1-1|H 2.4732 2.7916 0.0033,6-1|H 0.9488 2.726 0.9142,6-1|H 0.9359 2.7559 -0.8874,6-1|H -3.8235 -0.3754 -0.0025,8-1|H -3.1913 1.0346 -0.8819,8-1|H -3.1789 1.0061 0.9126,8-1|H 0.9867 -2.6273 1.2029,2-1',
  '(2E)-2-methyloximinoacetaldehyde|C3H5NO2|21615021|3d|11|10|O -1.6688 -0.5211 3.0E-4|O 2.8351 -0.2078 4.0E-4|N -0.5907 0.3742 -7.0E-4,0-1|C -2.8705 0.2345 4.0E-4,0-1|C 0.4996 -0.307 -8.0E-4,2-2|C 1.7952 0.4272 4.0E-4,1-2,4-1|H -3.7158 -0.4588 0.0011,3-1|H -2.9283 0.8581 -0.8972,3-1|H -2.9276 0.8589 0.8975,3-1|H 0.5634 -1.4079 -3.0E-4,4-1|H 1.7254 1.5263 0.0011,5-1',
  '(2E)-2-methyloximinoacetamide|C3H6N2O2|19598314|3d|13|12|O -2.0011 -0.3313 -0.3719|O 1.8748 1.2455 -0.0328|N -0.8223 0.1552 0.2085,0-1|N 2.3192 -1.0122 0.3175|C 0.1763 -0.3114 -0.4544,2-2|C 1.554 0.0688 -0.0288,1-2,3-1,4-1|C -3.101 0.1854 0.362,0-1|H 0.106 -0.9808 -1.3282,4-1|H -4.0242 -0.1907 -0.0865,6-1|H -3.1086 1.2789 0.317,6-1|H -3.0545 -0.1488 1.4032,6-1|H 1.9639 -1.9626 0.2852,3-1|H 3.28 -0.8963 0.6224,3-1',
  '(2E)-2-methyloximinoacetic acid methyl ester|C4H7NO3|18353342|3d|15|14|O -1.8544 -0.7997 -0.0173|O 2.4367 -0.3694 -0.3591|O -1.3572 1.4715 0.0039|N 1.2666 0.1426 0.2173,1-1|C -1.0861 0.2974 -0.1488,0-1,2-2|C 0.2779 -0.1496 -0.5506,3-2,4-1|C -3.2099 -0.5475 0.3637,0-1|C 3.5263 -0.0452 0.4911,1-1|H 0.3457 -0.7072 -1.4996,5-1|H -3.7273 -1.5078 0.4373,6-1|H -3.7095 0.0634 -0.3945,6-1|H -3.2439 -0.0544 1.34,6-1|H 4.4427 -0.4423 0.0465,7-1|H 3.3885 -0.4999 1.477,7-1|H 3.6243 1.0407 0.587,7-1',
  '(2E)-2-methyloximinoacetic acid|C3H5NO3|11457668|3d|12|11|O -1.9892 -0.4948 0.1847|O 2.4015 -0.9191 -0.2164|O 1.7836 1.2775 0.0665|N -0.827 0.2333 -0.1028,0-1|C -3.1086 0.2923 -0.1939,0-1|C 0.1887 -0.4766 0.2388,3-2|C 1.551 0.0875 0.023,1-1,2-2,5-1|H 0.1383 -1.4763 0.7027,5-1|H -3.1262 1.2272 0.3748,4-1|H -4.019 -0.2708 0.028,4-1|H -3.0793 0.5043 -1.2672,4-1|H 3.3178 -0.6036 -0.3684,1-1',
  '(2E)-2-methyloximinoacetonitrile|C3H4N2O|21255722|3d|10|9|O 1.7263 -0.4496 3.0E-4|N 0.4975 0.2243 -4.0E-4,0-1|N -2.8028 0.4151 3.0E-4|C 2.7628 0.5207 1.0E-4,0-1|C -0.4401 -0.6518 -1.0E-4,1-2|C -1.7436 -0.0588 -2.0E-4,2-3,4-1|H 3.7243 6.0E-4 5.0E-4,3-1|H 2.7002 1.1446 0.897,3-1|H 2.7007 1.1437 -0.8977,3-1|H -0.3224 -1.7462 4.0E-4,4-1',
  '(2E)-2-methyloximinoacetyl chloride|C3H4ClNO2|13210062|3d|11|10|Cl -2.2346 -1.4057 -0.1336|O 2.0194 -0.0154 0.4733|O -2.0146 1.2534 -0.2299|N 0.8256 0.0177 -0.2597,1-1|C 3.0985 -0.1105 -0.4442,1-1|C -0.1539 0.1039 0.5689,3-2|C -1.5404 0.1566 0.0254,0-1,2-2,5-1|H 4.0333 -0.1369 0.1219,4-1|H 3.1132 0.7608 -1.1064,4-1|H 3.018 -1.0299 -1.0326,4-1|H -0.0653 0.1385 1.6673,5-1',
  '(2E)-2-vinyloximinoacetic acid|C4H5NO3|19752214|3d|13|12|O -1.4632 0.3057 -0.3791|O 2.7567 1.0421 0.3203|O 2.4845 -1.2157 -0.0187|N -0.2822 -0.1794 0.1955,0-1|C 0.7149 0.3115 -0.4516,3-2|C 2.0914 -0.068 -0.025,1-1,2-2,4-1|C -2.5078 -0.2177 0.3104,0-1|C -3.7944 0.0216 0.0482,6-2|H 0.6457 0.9973 -1.3123,4-1|H -2.2354 -0.8743 1.1274,6-1|H -4.5745 -0.4356 0.6464,7-1|H -4.0866 0.6759 -0.7656,7-1|H 3.6744 0.8509 0.6094,1-1',
  '(2E)-3-chloro-2-hydroximino-propionyl chloride|C3H3Cl2NO2|20463722|3d|11|10|Cl -1.6815 -1.9188 0.0224|Cl 2.385 0.5501 -0.9429|O -1.9051 1.5336 0.1753|O 1.5129 -0.8555 1.1546|N -0.5662 1.299 0.4918,2-1|C -0.133 0.2288 -0.0945,4-2|C -0.9038 -0.6945 -0.9935,0-1,5-1|C 1.2916 -0.1427 0.1869,1-1,3-2,5-1|H -1.6685 -0.1616 -1.5631,6-1|H -0.2318 -1.1989 -1.693,6-1|H -2.0844 2.348 0.6749,2-1',
  '(2E)-N-carbamoyl-2-methyloximino-acetamide|C4H7N3O3|21405503|3d|17|16|O -3.2194 0.4951 0.3124|O 0.3446 -1.685 0.067|O 3.0473 -0.8282 -0.3572|N 1.2072 0.5014 0.185|N 3.2882 1.4428 -0.1041|N -2.0705 -0.0951 -0.2303,0-1|C 0.2385 -0.4829 0.2474,1-2,3-1|C 2.5523 0.2707 -0.1132,2-2,3-1,4-1|C -1.1029 0.0661 0.6012,5-2,6-1|C -4.2852 0.3152 -0.6082,0-1|H 0.9325 1.4627 0.3689,3-1|H -1.1746 0.5827 1.5731,8-1|H 2.8608 2.3398 0.0998,4-1|H 4.2831 1.4393 -0.3024,4-1|H -5.1851 0.7739 -0.1902,9-1|H -4.4754 -0.7509 -0.7666,9-1|H -4.0522 0.8022 -1.5602,9-1',
  '(2E)-N-cyano-2-methyloximino-acetamide|C4H5N3O2|17803771|3d|14|13|O -2.93 -0.4306 -0.3485|O 0.6898 1.6342 0.0847|N 1.4976 -0.5462 -0.2046|N -1.7699 0.0858 0.2441,0-1|N 3.9451 -0.3997 0.3426|C 0.5506 0.454 -0.1935,1-2,2-1|C -0.8021 -0.0319 -0.5945,3-2,5-1|C -3.996 -0.2991 0.5797,0-1|C 2.8148 -0.4665 0.09,2-1,4-3|H -0.8811 -0.467 -1.605,6-1|H 1.1951 -1.4812 -0.4676,2-1|H -4.9046 -0.7002 0.1229,7-1|H -4.161 0.7551 0.823,7-1|H -3.7803 -0.867 1.4901,7-1',
  '(2E)-N-ethyl-2-hydroximino-acetamide|C4H8N2O2|20644449|3d|16|15|O -0.2603 1.57 0.0976|O 3.3357 -0.5632 0.1464|N -1.0268 -0.5461 -0.5661|N 2.0954 -0.07 0.5578,1-1|C -2.4499 -0.315 -0.4758,2-1|C -2.9062 -0.424 0.9665,4-1|C -0.0926 0.4188 -0.2704,0-2,2-1|C 1.3047 -0.0705 -0.4561,3-2,6-1|H -2.6751 0.6809 -0.8709,4-1|H -2.9506 -1.0634 -1.0973,4-1|H -0.7147 -1.4677 -0.8588,2-1|H -2.67 -1.4106 1.3793,5-1|H -2.4189 0.3262 1.5979,5-1|H -3.9881 -0.2747 1.0349,5-1|H 1.5696 -0.4055 -1.4731,7-1|H 3.8467 -0.5209 0.9724,1-1',
  '(2E)-N-methyl-2-methyloximino-acetamide|C4H8N2O2|18680655|3d|16|15|O 2.4563 -0.3787 0.3666|O -1.2624 1.5002 -0.0242|N -1.9392 -0.7461 0.0258|N 1.2886 0.1229 -0.2238,0-1|C -1.0649 0.3084 0.1467,1-2,2-1|C -3.3238 -0.5791 -0.3503,2-1|C 0.2998 -0.1323 0.5578,3-2,4-1|C 3.5456 -0.0953 -0.4986,0-1|H -1.611 -1.69 0.2089,2-1|H -3.9467 -0.9662 0.4597,5-1|H -3.5043 -1.163 -1.2561,5-1|H -3.5616 0.4718 -0.5319,5-1|H 0.3691 -0.6575 1.5254,6-1|H 4.4601 -0.4843 -0.0431,7-1|H 3.6528 0.9855 -0.6342,7-1|H 3.3999 -0.5842 -1.4669,7-1',
  '(2R)-2,4-diaminobutyramide|C4H11N3O|448485|3d|19|18|O -1.3285 -0.7373 -1.2937|N -1.1975 1.8811 -0.0399|N 3.1893 -0.3692 -0.1868|N -1.7792 -1.2816 0.8922|C 0.9826 0.767 -0.0391|C -0.4713 0.7096 0.4549,1-1,4-1|C 1.8207 -0.4702 0.3056,2-1,4-1|C -1.216 -0.4993 -0.0932,0-2,3-1,5-1|H -0.4838 0.712 1.5504,5-1|H 1.468 1.6584 0.3809,4-1|H 0.9923 0.8942 -1.1311,4-1|H 1.3694 -1.3706 -0.1238,6-1|H 1.8448 -0.6088 1.392,6-1|H -0.7337 2.7306 0.2801,1-1|H -2.1326 1.8997 0.3664,1-1|H 3.629 0.4654 0.1996,2-1|H 3.1782 -0.2348 -1.1974,2-1|H -2.3105 -2.1128 0.6547,3-1|H -1.6868 -1.0706 1.8805,3-1',
  '(2R)-2-amino-2-aminooxy-propionic acid methyl ester|C4H10N2O3|45086597|3d|19|18|O 1.5339 0.8386 -0.0276|O -1.7428 -0.5835 0.0032|O -0.9651 1.5818 -0.0326|N 0.7004 -1.0375 1.2694|N 2.9092 0.3553 -0.0050,0-1|C 0.622 -0.2679 0.0263,0-1,3-1|C 0.7954 -1.1643 -1.2037,5-1|C -0.765 0.3727 -0.0039,1-1,2-2,5-1|C -3.0879 -0.0952 -0.0259,1-1|H 0.0144 -1.9304 -1.2693,6-1|H 0.754 -0.568 -2.1231,6-1|H 1.7579 -1.6875 -1.209,6-1|H 1.5422 -1.6086 1.2921,3-1|H 0.7582 -0.398 2.0605,3-1|H -3.762 -0.9558 -0.0167,8-1|H -3.2628 0.478 -0.9413,8-1|H -3.2877 0.5169 0.8587,8-1|H 2.8544 -0.5772 0.3941,4-1|H 3.1024 0.2594 -1.0003,4-1',
  '(2R)-2-amino-2-hydrazino-propionic acid methyl ester|C4H11N3O2|45086581|3d|20|19|O 1.4658 -0.8245 -0.1617|O 1.3868 1.3721 0.5167|N -1.1884 -0.7746 0.7276|N -1.2594 1.5558 0.0801|N -2.5925 -0.9743 0.5361,2-1|C -0.6675 0.2423 -0.1982,2-1,3-1|C -0.8543 -0.1163 -1.6802,5-1|C 0.8326 0.3605 0.1021,0-1,1-2,5-1|C 2.877 -0.8409 0.0775,0-1|H -0.506 -1.1338 -1.8942,6-1|H -0.2767 0.5598 -2.3226,6-1|H -1.9018 -0.0516 -1.9958,6-1|H -1.0343 -0.4646 1.6868,2-1|H -2.2451 1.5546 -0.1756,3-1|H -1.2208 1.7399 1.0816,3-1|H -3.094 -0.0935 0.6286,4-1|H -2.7778 -1.3349 -0.3974,4-1|H 3.3776 -0.1074 -0.5616,8-1|H 3.0843 -0.6409 1.1331,8-1|H 3.2521 -1.8371 -0.1712,8-1',
  '(2R)-2-amino-2-hydroxy-3-methoxy-propionic acid|C4H9NO4|24804686|3d|18|17|O -1.7489 0.3412 -0.3333|O 0.3716 -1.2343 -1.2764|O 1.2035 1.3059 1.1478|O 1.5751 1.15 -1.0824|N 1.1817 -1.5265 0.9363|C 0.4151 -0.6769 0.0297,1-1,4-1|C -1.0221 -0.5281 0.5315,0-1,5-1|C 1.1166 0.6727 -0.0512,2-1,3-2,5-1|C -3.0926 0.4959 0.0981,0-1|H -1.5184 -1.5071 0.5337,6-1|H -1.0445 -0.1196 1.5497,6-1|H 1.2183 -1.1077 1.8647,4-1|H 2.1443 -1.6022 0.6111,4-1|H 1.2781 -1.5033 -1.5029,1-1|H -3.6021 1.1684 -0.5973,8-1|H -3.127 0.9385 1.0983,8-1|H -3.6116 -0.4675 0.0939,8-1|H 1.6638 2.1689 1.0727,2-1',
  '(2R)-2-amino-3-imino-succinonitrile|C4H4N4|7058065|3d|12|11|N -0.9785 1.7996 0.3802|N 0.6023 0.2107 -1.6314|N -2.6036 -1.1991 -0.0222|N 2.8702 -0.5852 0.6432|C -0.5967 0.4002 0.5478,0-1|C 0.5779 0.1306 -0.3447,1-2,4-1|C -1.7184 -0.4915 0.2278,2-3,4-1|C 1.8469 -0.2652 0.1994,3-3,5-1|H -0.2939 0.2463 1.5895,4-1|H -1.7609 2.0219 0.9946,0-1|H -1.3034 1.9659 -0.5718,0-1|H 1.5202 -0.0215 -2.0253,1-1',
  '(2R)-2-amino-3-ureido-propionamide|C4H10N4O2|25111835|3d|20|19|O -1.8241 1.2369 0.9697|O 2.4964 -0.9516 -0.7616|N 1.0744 0.1749 0.6953|N -2.0315 -1.7713 -0.0048|N -2.2486 1.067 -1.2806|N 3.0058 1.1743 -0.0605|C -1.0258 -0.7301 -0.2118,3-1|C 0.0788 -0.8548 0.8367,2-1,6-1|C -1.7356 0.6116 -0.085,0-2,4-1,6-1|C 2.2102 0.0431 -0.0973,1-2,2-1,5-1|H -0.5957 -0.8254 -1.216,6-1|H -0.3219 -0.7688 1.8538,7-1|H 0.5703 -1.8317 0.7557,7-1|H 0.9369 1.0473 1.1965,2-1|H -1.5915 -2.6887 -0.0675,3-1|H -2.7195 -1.7354 -0.7564,3-1|H -2.1689 0.5392 -2.1438,4-1|H -2.7387 1.9539 -1.3331,4-1|H 2.7529 1.9857 0.4933,5-1|H 3.8697 1.2263 -0.5896,5-1',
  '(2R)-2-ammonio-3-hydroxy-butyrate|C4H9NO3|44229128|3d|17|16|O 2.3871 -0.2532 -0.6121|O -1.4808 1.4181 -0.3909|O -2.2601 -0.6124 0.2973|N 0.1914 -1.7176 0.3714|C -0.0147 -0.4693 -0.4315,3-1|C 1.2005 0.4544 -0.2539,0-1,4-1|C 1.3585 0.9953 1.1643,5-1|C -1.3818 0.1846 -0.1447,1-1,2-2,4-1|H -0.037 -0.8229 -1.4696,4-1|H 1.1106 1.3006 -0.9452,5-1|H 1.0993 -2.1541 0.1626,3-1|H -0.5373 -2.4141 0.1657,3-1|H 0.1587 -1.5318 1.3823,3-1|H 1.5729 0.1926 1.8775,6-1|H 0.4726 1.5398 1.5014,6-1|H 2.2139 1.6787 1.211,6-1|H 3.1344 0.3629 -0.5255,0-1',
  '(2R)-2-formamido-2-hydroxy-propionic acid|C4H7NO4|45086604|3d|16|15|O -0.1646 -1.0634 -1.3511|O -0.7051 1.396 1.1791|O -1.5424 1.2354 -0.9179|O 2.1719 0.7387 -0.5887|N 0.9054 -0.7434 0.7111|C -0.3658 -0.6831 0.0013,0-1,4-1|C -1.4315 -1.59 0.6132,5-1|C -0.9002 0.745 0.0038,1-1,2-2,5-1|C 2.0323 -0.0352 0.3492,3-2,4-1|H -1.1108 -2.6375 0.5814,6-1|H -1.6345 -1.3277 1.6572,6-1|H -2.3721 -1.5276 0.054,6-1|H 0.9718 -1.3611 1.515,4-1|H 0.563 -0.5261 -1.7064,0-1|H 2.8616 -0.255 1.042,8-1|H -1.1058 2.2914 1.1721,1-1',
  '(2R)-2-hydroxy-2-(hydroxyamino)propionic acid methyl ester|C4H9NO4|45086582|3d|18|17|O 1.2748 1.4431 -0.0047|O -1.5112 -0.7996 -0.1475|O 2.6179 -0.794 0.6051|O -1.3154 1.3969 0.5157|N 1.1719 -0.8307 0.7199,2-1|C 0.6603 0.1747 -0.2137,0-1,4-1|C 0.8416 -0.1969 -1.686,5-1|C -0.822 0.3549 0.1001,1-1,3-2,5-1|C -2.918 -0.7483 0.111,1-1|H 0.4174 -1.1797 -1.9182,6-1|H 0.3531 0.5404 -2.3343,6-1|H 1.9016 -0.204 -1.9638,6-1|H 1.0532 -0.5053 1.6786,4-1|H 1.3022 1.5933 0.9555,0-1|H -3.343 -1.7272 -0.1262,8-1|H -3.3926 0.0043 -0.5257,8-1|H -3.1011 -0.5328 1.168,8-1|H 2.7924 -1.7424 0.4818,2-1',
  '(2R)-2-hydroxy-2-(hydroxyamino)propionic acid|C3H7NO4|45086555|3d|15|14|O 0.8359 0.6354 1.379|O 1.5266 -1.5435 -0.0612|O -1.5329 -0.3613 -1.1833|O -1.6143 -0.5739 1.0721|N 1.2662 -0.3079 -0.7755,1-1|C 0.3466 0.4748 0.057,0-1,4-1|C 0.2007 1.8666 -0.555,5-1|C -1.0288 -0.19 0.0669,2-1,3-2,5-1|H 1.1518 2.4118 -0.5237,6-1|H -0.5181 2.466 0.017,6-1|H -0.1443 1.8367 -1.5946,6-1|H 2.1906 0.1211 -0.7606,4-1|H 1.0759 -0.2497 1.702,0-1|H 1.3536 -2.1803 -0.775,1-1|H -2.4065 -0.8073 -1.1672,2-1',
  '(2R)-3-hydroxy-2-methoxy-propionic acid|C4H8O4|20849197|3d|16|15|O 1.2195 -0.8196 -0.1755|O -1.4494 -1.5188 -0.8232|O -1.2787 1.5986 0.6886|O 0.2433 1.5589 -1.0014|C 0.1151 -0.3089 0.5568,0-1|C -1.03 -1.3123 0.5214,1-1,4-1|C -0.2639 1.0391 -0.0176,2-1,3-2,4-1|C 2.4441 -0.2368 0.2509,0-1|H 0.4078 -0.1595 1.6045,4-1|H -0.7119 -2.2807 0.9207,5-1|H -1.8935 -0.9632 1.095,5-1|H 3.2463 -0.6412 -0.3728,7-1|H 2.6531 -0.5071 1.2909,7-1|H 2.4415 0.851 0.1409,7-1|H -0.6739 -1.8201 -1.3269,1-1|H -1.546 2.4673 0.3195,2-1',
  '(2R,3R)-3-azido-2-hydroxy-butyric acid|C4H7N3O3|11789335|3d|17|16|O 0.7187 1.0097 -1.4448|O 1.8041 -1.6298 0.7349|O 2.9358 0.0461 -0.2949|N -1.721 0.681 -0.0035|N -2.524 -0.2582 -0.1218,3-2|N -3.2708 -1.1127 -0.2355,4-2|C -0.4179 0.3311 0.5817,3-1|C 0.5211 -0.0837 -0.5581,0-1,6-1|C 0.0746 1.5337 1.3817,6-1|C 1.8794 -0.5172 -0.0397,1-1,2-2,7-1|H -0.5341 -0.5048 1.2853,6-1|H 0.096 -0.9082 -1.1421,7-1|H 1.036 1.3277 1.862,8-1|H -0.6442 1.789 2.1685,8-1|H 0.1893 2.4204 0.7487,8-1|H 1.2238 0.6806 -2.208,0-1|H 2.6864 -1.9096 1.0596,1-1',
  '(2R,3S)-3-azido-2,4-dihydroxy-butyraldehyde|C4H7N3O3|11051797|3d|17|16|O -1.5163 1.4608 -0.7989|O 2.627 1.3117 0.1361|O -2.778 -0.8293 -0.1351|N 0.5922 -0.4936 -0.6395|N 1.0454 -1.5769 -0.2409,3-2|N 1.462 -2.5787 0.1113,4-2|C 0.3708 0.5221 0.4045,3-1|C -1.1243 0.8573 0.4203,0-1,6-1|C 1.2643 1.7224 0.0898,1-1,6-1|C -1.9432 -0.3957 0.6524,2-2,7-1|H 0.6552 0.118 1.3871,6-1|H -1.3406 1.5592 1.2331,7-1|H 1.118 2.5287 0.8155,8-1|H 1.0733 2.1187 -0.9125,8-1|H -1.7552 -0.9116 1.6101,9-1|H -2.4404 1.7473 -0.7008,0-1|H 2.8051 0.9884 1.0358,1-1',
  '(2S)-1-aminopropane-1,1,2-triol|C3H9NO3|25141054|3d|16|15|O -1.4406 -1.2326 -0.0090|O 0.6519 0.0106 1.4301|O 1.3199 -1.1443 -0.4806|N 1.287 1.2324 -0.5047|C -0.8165 -0.0324 -0.466,0-1|C 0.6518 0.019 0.0035,1-1,2-1,3-1,4-1|C -1.6535 1.1474 0.0267,4-1|H -0.846 -0.0695 -1.5624,4-1|H -1.7058 1.1687 1.1206,6-1|H -1.2623 2.1055 -0.3273,6-1|H -2.686 1.0527 -0.3283,6-1|H 2.2648 1.2463 -0.2192,3-1|H 1.287 1.2143 -1.5237,3-1|H -2.344 -1.2511 -0.3683,0-1|H 1.4422 0.5017 1.711,1-1|H 2.254 -0.9024 -0.5964,2-1',
  '(2S)-1-azido-2-hydroxy-propan-1-one|C3H5N3O2|14034074|3d|13|12|O 2.4555 0.836 -0.1616|O -0.0753 1.4192 0.3691|N -0.8473 -0.664 -0.3303|N -2.0103 -0.2912 -0.086,2-2|N -3.0803 0.0384 0.1339,3-2|C 1.5274 -0.2165 -0.3695,0-1|C 1.909 -1.4034 0.5005,5-1|C 0.1213 0.2816 -0.0562,1-2,2-1,5-1|H 1.5715 -0.498 -1.4275,5-1|H 2.9437 -1.7048 0.3058,6-1|H 1.8484 -1.1415 1.563,6-1|H 1.2558 -2.2635 0.3247,6-1|H 2.2535 1.5357 -0.8062,0-1',
  '(2S)-1-azido-2-isocyano-propane|C4H6N4|45380271|3d|14|13|N -1.7939 -0.6137 -0.0975|N 0.9904 0.0139 0.3554|N 2.2049 -0.1863 0.1791,1-2|N 3.3198 -0.3722 0.0263,2-2|C -1.2342 0.6473 -0.4815,0-1|C 0.2454 0.4813 -0.817,1-1,4-1|C -1.4828 1.6689 0.6204,4-1|C -2.2495 -1.6392 0.2148,0-3|H -1.7576 0.9805 -1.3865,4-1|H 0.6558 1.4384 -1.1619,5-1|H 0.3552 -0.2435 -1.6339,5-1|H -1.0445 1.3529 1.573,6-1|H -1.0612 2.6433 0.3533,6-1|H -2.5578 1.7988 0.7865,6-1',
  '(2S)-2,3-diamino-3-keto-2-methyl-propionic acid|C4H8N2O3|45086596|3d|17|16|O 1.4775 1.1954 -0.8688|O -1.0455 1.6519 0.4035|O 2.1857 -0.1113 0.8369|N -0.1235 -1.4844 0.9951|N -2.4698 -0.0864 0.011|C -0.0398 -0.5051 -0.1016,3-1|C -0.0899 -1.3075 -1.4053,5-1|C -1.2141 0.4675 0.1084,1-2,4-1,5-1|C 1.3193 0.1798 0.0209,0-1,2-2,5-1|H 0.7973 -1.9409 -1.5251,6-1|H -0.9745 -1.9513 -1.4677,6-1|H -0.1278 -0.6319 -2.2681,6-1|H -1.0023 -1.998 0.9444,3-1|H -0.1196 -1.0037 1.8941,3-1|H -2.6213 -1.0663 -0.2027,4-1|H -3.2999 0.4796 0.1529,4-1|H 2.3494 1.6342 -0.7708,0-1',
  '(2S)-2-amino-3-(methoxyamino)propionic acid|C4H10N2O3|11446355|3d|19|18|O 2.642 -0.3953 -0.3097|O -1.2677 1.7203 0.673|O -2.341 0.6584 -1.0207|N 1.3521 0.1544 0.0787,0-1|N -1.8797 -1.7374 0.2411|C -0.9479 -0.6414 0.5031,4-1|C 0.4101 -0.9401 -0.1442,3-1,5-1|C -1.6017 0.6155 -0.0462,1-1,2-2,5-1|C 3.6339 0.5656 0.025,0-1|H -0.8431 -0.5378 1.59,5-1|H 0.2889 -1.0808 -1.2257,6-1|H 0.8091 -1.8748 0.2714,6-1|H 1.4714 0.2614 1.087,3-1|H -2.7451 -1.5832 0.7575,4-1|H -1.4906 -2.6101 0.5962,4-1|H 3.6829 0.7118 1.109,8-1|H 3.4386 1.518 -0.479,8-1|H 4.6027 0.1887 -0.3147,8-1|H -1.6889 2.5304 0.3143,1-1',
  '(2S)-2-amino-3-[carbamoyl(hydroxy)amino]propionic acid|C4H9N3O4|45122458|3d|20|19|O 0.8359 1.551 -0.885|O -1.5499 1.4168 1.0983|O -3.0497 0.5394 -0.3604|O 2.3949 -1.3813 0.4662|N 1.0602 0.2165 -0.5109,0-1|N -1.9104 -1.9367 0.0223|N 3.1183 0.7822 0.4082|C -1.0712 -0.7589 0.2329,5-1|C -0.0222 -0.6596 -0.8757,4-1,7-1|C -2.0033 0.4405 0.2667,1-1,2-2,7-1|C 2.1974 -0.2099 0.1375,3-2,4-1,6-1|H -0.5968 -0.8611 1.2164,7-1|H -0.4614 -0.3052 -1.8163,8-1|H 0.4069 -1.6515 -1.0649,8-1|H -2.5507 -2.0471 0.8081,5-1|H -1.3304 -2.775 0.0122,5-1|H 0.4416 1.8987 -0.0671,0-1|H -2.1562 2.1877 1.1208,1-1|H 2.9521 1.7455 0.1371,6-1|H 3.9899 0.5771 0.885,6-1',
  '(2S)-2-amino-3-[hydroxy-(hydroxyamino)amino]propionic acid|C3H9N3O4|6102712|3d|19|18|O 1.3965 0.0961 1.3813|O -1.3152 1.7342 0.5778|O -2.4785 0.7088 -1.0785|O 3.5074 0.5133 -0.377|N 1.2099 0.0346 -0.0577,0-1|N -2.1062 -1.6934 0.2003|N 2.4113 -0.3768 -0.7076,3-1,4-1|C -1.1159 -0.6422 0.4282,5-1|C 0.2104 -1.0143 -0.2463,4-1,7-1|C -1.7197 0.6397 -0.1207,1-1,2-2,7-1|H -1.0015 -0.5385 1.5136,7-1|H 0.0355 -1.1504 -1.3231,8-1|H 0.5658 -1.9772 0.1486,8-1|H -2.9528 -1.4894 0.7306,5-1|H -1.7541 -2.5798 0.56,5-1|H 2.7509 -1.2446 -0.2941,6-1|H 1.2484 1.0468 1.5203,0-1|H -1.7043 2.5603 0.2194,1-1|H 3.7827 0.7663 -1.2742,3-1',
  '(2S)-2-amino-3-nitramido-propionic acid|C3H7N3O4|187346|3d|17|16|O -1.6533 1.738 0.5583|O -2.5415 0.5141 -1.1334|O 3.2019 0.36 0.7652|O 2.58 -0.2739 -1.2611|N 1.0654 0.2529 0.2893|N -2.093 -1.7653 0.3321|N 2.3653 0.1108 -0.1071,2-1,3-2,4-1|C -1.2292 -0.6132 0.5867,5-1|C 0.1881 -0.8954 0.0727,4-1,7-1|C -1.8838 0.5721 -0.1028,0-1,1-2,7-1|H -1.2181 -0.4299 1.668,7-1|H 0.1413 -1.1251 -1.0002,8-1|H 0.5963 -1.777 0.5839,8-1|H 1.0786 0.5029 1.2772,4-1|H -3.0031 -1.6146 0.7661,5-1|H -1.7004 -2.5931 0.7791,5-1|H -2.0747 2.5016 0.1093,0-1',
  '(2S)-2-amino-N\'-methyl-propionohydrazide|C4H11N3O|11008129|3d|19|18|O -0.1858 1.3084 -0.8249|N 0.9316 -0.1586 0.5863|N -2.5687 0.6047 0.3673|N 2.174 0.3802 0.2954,1-1|C -1.4643 -0.3505 0.398,2-1|C -0.1933 0.3743 -0.0252,0-2,1-1,4-1|C -1.7457 -1.5141 -0.5444,4-1|C 3.0523 -0.6443 -0.2524,3-1|H -1.3539 -0.7199 1.4235,4-1|H -1.8472 -1.1773 -1.5827,6-1|H -2.6657 -2.0377 -0.263,6-1|H -0.9252 -2.2397 -0.5181,6-1|H 0.8827 -0.9263 1.2493,1-1|H -3.4293 0.1388 0.6536,2-1|H -2.7293 0.9178 -0.5899,2-1|H 2.5613 0.7214 1.1745,3-1|H 4.0323 -0.2082 -0.4687,7-1|H 2.6535 -1.0453 -1.1904,7-1|H 3.1977 -1.4696 0.453,7-1',
  '(2S)-2-ammonio-3-carbamoyloxy-propionate|C4H8N2O4|25202071|3d|18|17|O -0.9258 0.0694 -0.2891|O 2.9367 -0.4404 -0.7512|O 1.5425 -1.6092 0.6257|O -2.879 0.1312 0.9277|N 1.3903 1.816 -0.5469|N -2.8506 -0.6113 -1.2483|C 1.2695 0.735 0.4827,4-1|C -0.209 0.5836 0.827,0-1,6-1|C 1.9951 -0.5607 0.0806,1-1,2-2,6-1|C -2.2697 -0.1136 -0.1082,0-1,3-2,5-1|H 1.7961 1.1273 1.361,6-1|H -0.6314 1.5543 1.1159,7-1|H -0.3254 -0.1035 1.6741,7-1|H 0.9162 1.5558 -1.4221,4-1|H 2.3759 2.0043 -0.7739,4-1|H 0.9781 2.7001 -0.2199,4-1|H -3.8449 -0.8077 -1.2923,5-1|H -2.3034 -0.7978 -2.0818,5-1',
  '(2S)-2-ammonio-3-cyano-propionate|C4H6N2O2|6971253|3d|14|13|O -2.1548 0.1027 -0.867|O -1.0528 1.5792 0.4785|N -0.3009 -1.8889 -0.3371|N 2.4801 0.6143 -0.8772|C -0.4455 -0.7095 0.5777,2-1|C 0.9607 -0.3309 1.0532,4-1|C -1.2969 0.4352 -0.0020,0-1,1-2,4-1|C 1.8101 0.1979 -0.0262,3-3,5-1|H -1.0049 -1.0978 1.438,4-1|H 0.888 0.4234 1.8462,5-1|H 1.4505 -1.2017 1.5065,5-1|H 0.1879 -1.641 -1.2076,2-1|H -1.2221 -2.2626 -0.6017,2-1|H 0.2211 -2.6559 0.1079,2-1',
  '(2S)-2-ammonio-4-azido-butyrate|C4H8N4O2|40507336|3d|18|17|O -3.0066 0.562 -0.9852|O -1.7344 1.6693 0.5505|N -1.6371 -1.7897 -0.594|N 2.2029 -0.1702 0.6037|N 3.1585 0.1607 -0.1198,3-2|N 4.0407 0.4634 -0.7766,4-2|C -1.5878 -0.7017 0.4325,2-1|C -0.154 -0.6436 0.9742,6-1|C 0.8896 -0.1917 -0.0463,3-1,7-1|C -2.1718 0.6414 -0.039,0-1,1-2,6-1|H -2.2434 -1.0535 1.2385,6-1|H -0.1215 0.0354 1.8366,7-1|H 0.1301 -1.629 1.3677,7-1|H -1.1149 -1.5403 -1.444,2-1|H -2.6071 -1.9773 -0.8811,2-1|H -1.2511 -2.6734 -0.2355,2-1|H 0.6509 0.8075 -0.4276,8-1|H 0.9183 -0.8811 -0.8975,8-1',
  '(2S)-2-ammonio-4-keto-butyrate|C4H7NO3|5287708|3d|15|14|O -2.0451 0.1503 0.7948|O -1.1206 -1.5121 -0.4647|O 1.6033 -0.4901 1.2328|N -9.0E-4 1.8862 0.1853|C -0.2409 0.677 -0.666,3-1|C 1.1138 0.1016 -1.0776,4-1|C -1.24 -0.3215 -0.0559,0-1,1-2,4-1|C 1.9303 -0.4914 0.0512,2-2,5-1|H -0.7279 1.0728 -1.566,4-1|H 1.7301 0.8748 -1.5514,5-1|H 0.9735 -0.6955 -1.8169,5-1|H 0.4425 1.6379 1.0797,3-1|H -0.8844 2.3656 0.4039,3-1|H 0.6078 2.5686 -0.2863,3-1|H 2.8896 -0.9401 -0.2597,7-1',
  '(2S)-2-azido-4-hydroxy-butyric acid|C4H7N3O3|11159381|3d|17|16|O 2.1984 2.568 0.1962|O 1.5338 -1.9652 -0.9026|O 0.4507 -2.1143 1.0847|N -1.1992 -0.0597 0.527|N -2.272 0.3892 0.0887,3-2|N -3.2604 0.8016 -0.3041,4-2|C 0.6974 0.8762 -0.7231|C -0.176 -0.3592 -0.4807,3-1,6-1|C 1.4199 1.4232 0.5092,0-1,6-1|C 0.6074 -1.5599 0.0047,1-1,2-2,7-1|H 1.4476 0.656 -1.4935,6-1|H 0.0797 1.6797 -1.1454,6-1|H -0.655 -0.6629 -1.422,7-1|H 0.7087 1.7051 1.2921,8-1|H 2.0955 0.67 0.9257,8-1|H 1.5983 3.2368 -0.1755,0-1|H 2.0433 -2.7403 -0.5834,1-1',
  '(2S)-2-hydrazino-3-hydroxy-propionic acid|C3H8N2O3|10975471|3d|16|15|O 0.4989 -2.2345 -0.1526|O 1.9787 0.1634 0.8865|O 1.2672 1.4169 -0.8701|N -1.3439 0.9585 -0.0127|N -2.6138 0.3864 0.2926,3-1|C -0.3115 -0.0185 0.3291,3-1|C -0.5075 -1.2876 -0.4955,0-1,5-1|C 1.0319 0.6154 0.0228,1-1,2-2,5-1|H -0.3391 -0.2395 1.4049,5-1|H -1.4731 -1.7731 -0.3231,6-1|H -0.413 -1.0871 -1.5687,6-1|H -1.2185 1.8026 0.5457,3-1|H -2.7125 0.2955 1.3035,4-1|H -3.3449 1.0327 -0.0016,4-1|H 0.4039 -2.4323 0.7947,0-1|H 2.8579 0.5582 0.704,1-1',
  '(2S)-2-methyl-3-nitro-propionitrile|C4H6N2O2|15264855|3d|14|13|O -2.2747 -0.4913 -0.7519|O -1.5845 1.1516 0.5439|N -1.5029 -8.0E-4 0.0881,0-1,1-2|N 1.7221 1.8015 -0.1496|C 0.8164 -0.6726 -0.2795|C -0.4168 -0.8585 0.602,2-1,4-1|C 1.9166 -1.6428 0.1527,4-1|C 1.3237 0.7129 -0.2056,3-3,4-1|H 0.5591 -0.8926 -1.3239,4-1|H -0.7812 -1.8914 0.5817,5-1|H -0.2382 -0.5721 1.6449,5-1|H 2.8053 -1.5345 -0.4794,6-1|H 1.5737 -2.68 0.0735,6-1|H 2.2246 -1.4651 1.1896,6-1',
  '(2S)-2-nitramidopropionic acid methyl ester|C4H8N2O4|45086669|3d|18|17|O 2.2136 0.1184 -0.5514|O 0.9071 -1.2352 0.7797|O -2.4875 0.2757 -1.1326|O -2.3253 -1.4086 0.2928|N -1.1849 0.4808 0.6173|N -2.0643 -0.2704 -0.1101,2-1,3-2,4-1|C 0.0426 0.8839 -0.0665,4-1|C 0.5448 2.2001 0.5111,6-1|C 1.0728 -0.2134 0.126,0-1,1-2,6-1|C 3.2811 -0.8313 -0.4663,0-1|H -0.119 1.0144 -1.1438,6-1|H 0.8104 2.0989 1.5699,7-1|H 1.4394 2.5485 -0.0165,7-1|H -0.2157 2.9838 0.4228,7-1|H -0.9679 -0.0319 1.4709,4-1|H 4.1244 -0.4476 -1.0466,9-1|H 2.9695 -1.7902 -0.8912,9-1|H 3.5972 -0.953 0.5741,9-1',
  '(2S)-3-amino-2-azido-propionic acid|C3H6N4O2|11579126|3d|15|14|O -2.467 -0.2206 0.8281|O -1.5046 -1.5872 -0.7059|N 0.6491 2.5552 -0.0616|N 0.852 -0.3081 -0.6191|N 1.8548 -0.7047 -0.0032,3-2|N 2.7808 -1.0724 0.552,4-2|C -0.2167 0.2653 0.2103,3-1|C -0.5149 1.6934 -0.2427,2-1,6-1|C -1.4333 -0.6209 0.042,0-1,1-2,6-1|H 0.0547 0.2458 1.2753,6-1|H -0.8065 1.7095 -1.2995,7-1|H -1.3538 2.1131 0.3231,7-1|H 1.4371 2.1767 -0.586,2-1|H 0.9337 2.542 0.9173,2-1|H -3.2545 -0.795 0.7169,0-1',
  '(2S)-3-hydroxy-2-(methylammonio)propionate|C4H9NO3|7009639|3d|17|16|O -2.2614 -0.0605 0.4519|O 0.0937 1.328 1.1555|O 1.3961 1.5573 -0.7037|N 0.2418 -1.522 0.1662|C -0.0911 -0.2774 -0.5974,3-1|C -1.6034 -0.2435 -0.7959,0-1,4-1|C 1.6968 -1.7709 0.3035,3-1|C 0.5276 0.9889 0.0198,1-1,2-2,4-1|H 0.3573 -0.4267 -1.5888,4-1|H -0.187 -2.3341 -0.2991,3-1|H -0.1853 -1.477 1.1019,3-1|H -1.9695 -1.1684 -1.2541,5-1|H -1.8765 0.5966 -1.4433,5-1|H 2.1425 -1.8012 -0.6937,6-1|H 2.1375 -0.9821 0.9172,6-1|H 1.8146 -2.7374 0.7992,6-1|H -3.2163 -0.0367 0.2699,0-1',
  '(2S)-4-amino-4-keto-2-(N\'-ketohydrazino)butyric acid|C4H7N3O4|9877459|3d|18|17|O -1.0903 1.7919 -1.0467|O 0.1336 2.2454 0.8067|O -2.145 -1.315 -1.0711|O 3.621 -0.7782 -0.1544|N 1.7864 0.1233 0.1723|N -2.7363 -0.6791 1.059|N 2.4189 -1.0015 0.0207,3-2,4-1|C 0.3987 0.0821 -0.2954,4-1|C -0.3873 -0.9381 0.5308,7-1|C -0.1684 1.4783 -0.0987,0-1,1-2,7-1|C -1.8313 -1.0091 0.0768,2-2,5-1,8-1|H 0.3677 -0.1523 -1.3681,7-1|H 0.014 -1.9533 0.423,8-1|H -0.3437 -0.6863 1.5983,8-1|H 2.3067 0.8673 -0.2907,4-1|H -2.4565 -0.4205 1.9996,5-1|H -3.7331 -0.6847 0.8695,5-1|H -1.4628 2.6892 -0.9113,0-1',
  '(2S)-4-aminooxy-2-ammonio-butyrate|C4H10N2O3|25246035|3d|19|18|O 2.6601 0.0544 0.3348|O -2.6589 0.3627 -0.8851|O -1.3379 1.672 0.4356|N -1.1296 -1.8661 -0.3815|N 3.5314 0.4337 -0.7657,0-1|C -1.054 -0.6796 0.5276,3-1|C 0.4051 -0.4737 0.9462,5-1|C 1.3439 -0.0752 -0.1895,0-1,6-1|C -1.7602 0.5718 -0.0225,1-1,2-2,5-1|H -1.6222 -0.9805 1.4166,5-1|H 0.4628 0.29 1.733,6-1|H 0.7875 -1.3891 1.418,6-1|H 1.3381 -0.8458 -0.9689,7-1|H 1.0233 0.8765 -0.6285,7-1|H -0.6654 -2.6891 0.0257,3-1|H -0.6931 -1.6787 -1.2935,3-1|H -2.1079 -2.1276 -0.5629,3-1|H 3.095 1.2829 -1.1197,4-1|H 3.384 -0.3142 -1.441,4-1',
  '(2S,3R)-2-azido-3-hydroxy-butyric acid|C4H7N3O3|21636385|3d|17|16|O 1.2561 1.5803 1.0536|O 2.1647 -1.0473 -1.0356|O 1.1164 -1.9029 0.7851|N -0.9636 -0.2101 0.5952|N -2.0667 -0.506 0.1075,3-2|N -3.0846 -0.7785 -0.3292,4-2|C 0.662 1.4233 -0.2339,0-1|C 0.1233 -0.0045 -0.3719,3-1,6-1|C -0.3675 2.5282 -0.4485,6-1|C 1.1598 -1.0825 -0.1224,1-1,2-2,7-1|H 1.47 1.5668 -0.9606,6-1|H -0.2453 -0.1525 -1.397,7-1|H -1.1426 2.5094 0.3249,8-1|H -0.8436 2.4391 -1.4293,8-1|H 0.113 3.5102 -0.3806,8-1|H 0.5599 1.4395 1.718,0-1|H 2.8321 -1.7474 -0.8719,1-1',
  '(2S,3S)-3-amino-2-azido-4-hydroxy-butyric acid|C4H8N4O3|13657130|3d|19|18|O 2.3582 -1.281 -1.0629|O -2.3356 -0.6345 -1.2703|O -2.4341 0.8773 0.4175|N -0.3357 -1.7651 1.4404|N 0.2299 1.0011 0.6981|N 0.9502 1.8912 0.2203,4-2|N 1.6136 2.7154 -0.2057,5-2|C 0.2337 -1.3978 0.14,3-1|C -0.2658 0.0032 -0.2639,4-1,7-1|C 1.761 -1.5559 0.197,0-1,7-1|C -1.7755 0.146 -0.3107,1-1,2-2,8-1|H -0.1522 -2.1094 -0.6008,7-1|H 0.0962 0.2374 -1.2755,8-1|H 2.2088 -0.8815 0.9345,9-1|H 2.0371 -2.5786 0.4785,9-1|H 0.0058 -1.1245 2.1564,3-1|H -0.0077 -2.6916 1.7104,3-1|H 1.9588 -1.8834 -1.7132,0-1|H -3.3113 -0.5366 -1.2978,1-1',
  '(2S,3S)-4-amino-2-ammonio-3-hydroxy-4-keto-butyrate|C4H8N2O4|46878457|3d|18|17|O 0.3709 1.3815 -0.9944|O 2.7492 0.1887 -0.7259|O -2.8207 -0.7331 -0.351|O -2.1997 1.1463 0.7837|N -0.2804 -1.4544 -0.881|N 2.2312 -0.7031 1.3275|C -0.5439 -0.4869 0.2354,4-1|C 0.5382 0.6014 0.1812,0-1,6-1|C 1.951 0.0288 0.1944,1-2,5-1,7-1|C -1.9958 0.0308 0.2301,2-1,3-2,6-1|H -0.4373 -1.084 1.1483,6-1|H 0.4425 1.2786 1.0374,7-1|H -0.9558 -2.2303 -0.8555,4-1|H 0.6563 -1.875 -0.8228,4-1|H -0.3694 -1.0091 -1.8036,4-1|H 0.541 0.8203 -1.7689,0-1|H 1.5699 -0.8066 2.09,5-1|H 3.1361 -1.1455 1.4496,5-1',
  '(2Z)-2-[[(E)-hydrazonomethyl]hydrazono]propionic acid|C4H8N4O2|18347981|3d|18|17|O -2.148 0.9952 1.2124|O -2.1728 1.1873 -1.0773|N 0.0159 -0.7734 -0.0167|N 0.6416 0.4245 -0.0175,2-1|N 2.8981 -0.3857 0.0037|N 4.159 0.087 0.0141,4-1|C -1.2788 -0.758 -0.0309,2-2|C -2.2125 -1.9344 -0.038,6-1|C -1.9122 0.6023 -0.0464,0-1,1-2,6-1|C 2.0098 0.5553 -0.0034,3-1,4-2|H -2.8361 -1.9 -0.9352,7-1|H -2.8494 -1.9019 0.8497,7-1|H -1.6374 -2.8638 -0.0346,7-1|H 0.1096 1.2883 -0.022,3-1|H 2.293 1.6248 0.0033,9-1|H -2.5765 1.8767 1.2525,0-1|H 4.2856 0.8146 -0.6884,5-1|H 4.8036 -0.6686 -0.2104,5-1',
  '(2Z)-2-amino-2-hydrazono-acetic acid ethyl ester|C4H9N3O2|13694990|3d|18|17|O 1.1075 0.3061 0.1245|O 0.3291 -1.7711 -0.5731|N -1.5651 -0.3325 1.5237|N -1.7589 0.5023 -0.746|N -2.9694 0.9996 -0.4278,3-1|C 2.4592 -0.0582 -0.169,0-1|C 3.3675 1.1052 0.1673,5-1|C 0.192 -0.6475 -0.1316,0-1,1-2|C -1.1619 -0.1038 0.232,2-1,3-2,7-1|H 2.7403 -0.9325 0.4289,5-1|H 2.5491 -0.3028 -1.2334,5-1|H 4.4118 0.8603 -0.0455,6-1|H 3.0874 1.9923 -0.4103,6-1|H 3.2755 1.3726 1.2252,6-1|H -0.9796 -0.8319 2.1852,2-1|H -2.4698 -0.0182 1.857,2-1|H -2.9295 1.5216 0.4465,4-1|H -3.2693 1.646 -1.1552,4-1',
  '(2Z)-2-amino-2-hydroximino-N-methyl-acetamide|C3H7N3O2|11989612|3d|15|14|O 1.0126 1.2066 -0.9829|O -2.7581 -0.6657 -0.209|N 1.486 -0.6246 0.4092|N -1.1715 0.893 1.2475|N -1.4259 -0.606 -0.6281,1-1|C 0.696 0.316 -0.211,0-2,2-1|C -0.7549 0.178 0.1548,3-1,4-2,5-1|C 2.9158 -0.6973 0.2196,2-1|H 1.0567 -1.3029 1.0318,2-1|H 3.3962 -0.5656 1.1922,7-1|H 3.2635 0.0723 -0.4737,7-1|H 3.1583 -1.6878 -0.1726,7-1|H -2.1362 0.8564 1.559,3-1|H -0.5356 1.4778 1.7795,3-1|H -3.142 -1.2721 -0.8647,1-1',
  '(2Z)-2-amino-2-methyloximino-acetic acid|C3H6N2O3|20262091|3d|14|13|O -2.0266 -0.2461 0.0026|O 1.943 0.4631 -1.2063|O 2.1056 0.5222 1.0867|N 0.1606 -1.7605 0.0133|N -0.8095 0.4504 0.0244,0-1|C 0.1757 -0.3904 0.0258,3-1,4-2|C 1.5308 0.2556 0.0517,1-1,2-2,5-1|C -3.0795 0.7058 0.0017,0-1|H 1.0159 -2.3062 0.0186,3-1|H -0.7146 -2.273 -0.0014,3-1|H -4.0318 0.1692 -0.0154,7-1|H -3.0179 1.3406 -0.8877,7-1|H -3.0383 1.3199 0.9067,7-1|H 2.8274 0.8859 -1.2427,1-1',
  '(2Z)-2-amino-2-methyloximino-acetyl chloride|C3H5ClN2O2|20135676|3d|13|12|Cl -2.1936 -0.8735 -1.22|O 2.0445 0.214 -0.1071|O -1.9698 -0.1195 1.3335|N -0.1253 1.7221 -0.4054|N 0.8232 -0.4301 0.1387,1-1|C -0.1539 0.4014 -0.0401,3-1,4-2|C -1.513 -0.1883 0.2019,0-1,2-2,5-1|C 3.0879 -0.7261 0.0984,1-1|H -0.9742 2.268 -0.5095,3-1|H 0.7538 2.1955 -0.5841,3-1|H 4.0435 -0.2303 -0.0918,7-1|H 2.9844 -1.5671 -0.5943,7-1|H 3.0783 -1.0856 1.1321,7-1',
  '(2Z)-2-cyano-2-hydroximino-N-methyl-acetamide|C4H5N3O2|23251402|3d|14|13|O 1.0128 -0.1178 -1.5748|O 0.0067 2.3094 0.2046|N 1.4918 -0.5074 0.691|N -1.0584 1.4086 0.2921,1-1|N -2.6194 -1.5024 0.1368|C 0.7181 -0.1575 -0.3913,0-2,2-1|C 2.8736 -0.9099 0.5706,2-1|C -0.6734 0.2115 -0.0038,3-2,5-1|C -1.7518 -0.7344 0.0748,4-3,7-1|H 1.0853 -0.4875 1.6217,2-1|H 2.971 -1.921 0.9732,6-1|H 3.482 -0.2237 1.1647,6-1|H 3.2026 -0.8914 -0.4711,6-1|H -0.4245 3.1457 0.4489,1-1',
  '(2Z)-2-hydrazono-3-keto-butyronitrile|C4H5N3O|45085002|3d|13|12|O -1.3161 1.0176 -1.2133|N 0.1588 -1.5136 0.0519|N -1.0954 -2.0047 0.0472,1-1|N 2.7274 0.5634 0.0272|C -0.8962 0.7275 -0.104,0-2|C -1.4533 1.2264 1.1932,4-1|C 0.2521 -0.2251 -0.0122,1-2,4-1|C 1.6228 0.2084 0.0101,3-3,6-1|H -0.67 1.7344 1.7614,5-1|H -1.8592 0.3931 1.7714,5-1|H -2.2569 1.9404 0.9919,5-1|H -1.6227 -1.644 -0.747,2-1|H -1.0568 -3.0171 -0.0569,2-1',
  '(2Z)-2-hydrazonobutyramide|C4H9N3O|21312507|3d|17|16|O 0.6696 -1.2318 -1.2008|N 0.2764 1.5259 0.0867|N 1.3551 -1.2501 1.0249|N 1.5455 1.5334 -0.3559,1-1|C -1.6546 0.0137 0.7164|C -0.2523 0.3553 0.2627,1-2,4-1|C -2.5815 -0.1387 -0.4764,4-1|C 0.6419 -0.8079 -0.0575,0-2,2-1,5-1|H -2.0106 0.8225 1.3635,4-1|H -1.635 -0.907 1.3081,4-1|H -2.2573 -0.9587 -1.1253,6-1|H -3.6018 -0.3497 -0.1422,6-1|H -2.5986 0.7752 -1.0795,6-1|H 1.2681 -0.8243 1.9423,2-1|H 2.0021 -2.0273 0.943,2-1|H 2.1643 1.1205 0.3421,3-1|H 1.8504 2.4999 -0.4634,3-1',
  '(2Z)-2-hydrazonobutyric acid|C4H8N2O2|17806964|3d|16|15|O 1.3419 -1.1328 1.0548|O 0.7407 -1.3028 -1.1567|N 0.2472 1.5183 0.0619|N 1.5172 1.5442 -0.377,2-1|C -1.6559 -0.0237 0.7038|C -0.2594 0.3405 0.2517,2-2,4-1|C -2.591 -0.1348 -0.4872,4-1|C 0.6592 -0.8089 -0.0512,0-1,1-2,5-1|H -1.6274 -0.9663 1.2596,4-1|H -2.0097 0.7586 1.3836,4-1|H -2.6237 0.8043 -1.0496,6-1|H -2.2616 -0.9214 -1.1739,6-1|H -3.6061 -0.3723 -0.1549,6-1|H 1.5761 1.1333 -1.309,3-1|H 1.8095 2.5149 -0.4806,3-1|H 1.9666 -1.8735 0.9023,0-1',
  '(2Z)-2-hydrazonosuccinonitrile|C4H4N4|22353029|3d|12|11|N -0.9317 1.3496 -0.0212|N -2.126 1.1324 0.559,0-1|N 2.9205 -0.1373 0.803|N -1.6643 -1.8548 0.1687|C 1.0573 0.1382 -1.029|C -0.2966 0.2857 -0.3938,0-2,4-1|C 2.0969 -0.0151 -0.0052,2-3,4-1|C -1.0562 -0.8986 -0.0815,3-3,5-1|H 1.2518 1.0329 -1.6298,4-1|H 1.0523 -0.7242 -1.7038,4-1|H -2.8151 0.8943 -0.156,1-1|H -2.4549 2.0103 0.96,1-1',
  '(2Z)-2-hydroximino-3-keto-butyramide|C4H6N2O3|20064182|3d|15|14|O -1.7493 1.3491 -0.4241|O 1.5558 1.1935 -0.8979|O 1.6027 -1.7029 -0.2284|N 1.4371 0.8289 1.3986|N 0.2183 -1.5143 -0.244,2-1|C -0.0888 -0.2658 -0.0816,4-2|C -1.5139 0.2082 -0.0593,0-2,5-1|C -2.5274 -0.77 0.4465,6-1|C 1.0656 0.6732 0.0902,1-2,3-1,5-1|H -2.2477 -1.1129 1.446,7-1|H -3.5029 -0.2791 0.509,7-1|H -2.6056 -1.6166 -0.2398,7-1|H 0.9645 0.3483 2.1577,3-1|H 2.2072 1.4377 1.6548,3-1|H 1.6702 -2.6639 -0.3579,2-1',
  '(2Z)-2-hydroximinobutyric acid amino ester|C4H8N2O3|21937298|3d|17|16|O -1.4679 -0.3596 -0.7806|O -0.7395 -0.5421 1.4283|O -0.3078 2.1535 0.2941|N 0.8268 1.5476 -0.2475,2-1|N -2.7366 -0.8802 -0.2981,0-1|C 1.7055 -0.754 -0.7514|C 0.6925 0.2605 -0.2807,3-2,5-1|C 2.6301 -1.147 0.3863,5-1|C -0.6031 -0.2786 0.2495,0-1,1-2,6-1|H 1.1876 -1.6336 -1.1469,5-1|H 2.2853 -0.3087 -1.5667,5-1|H 3.1521 -0.2724 0.7889,7-1|H 3.3796 -1.8644 0.0386,7-1|H 2.0706 -1.6067 1.2076,7-1|H -2.9758 -0.2242 0.4442,4-1|H -2.4628 -1.7624 0.1326,4-1|H -0.0649 3.094 0.255,2-1',
  '(2Z)-2-hydroximinobutyronitrile|C4H6N2O|24975023|3d|13|12|O -1.7016 -1.2272 0.2767|N -0.3573 -1.3817 -0.067,0-1|N -1.491 1.7122 0.0917|C 1.6238 0.0785 -0.6141|C 2.4676 0.2075 0.6418,3-1|C 0.1976 -0.2318 -0.2628,1-2,3-1|C -0.7391 0.8425 -0.0663,2-3,5-1|H 1.6676 1.0043 -1.1973,3-1|H 2.0102 -0.7346 -1.2379,3-1|H 2.4355 -0.7137 1.2332,4-1|H 2.106 1.0229 1.2771,4-1|H 3.5105 0.4124 0.3815,4-1|H -1.9817 -2.151 0.3912,0-1',
  '(2Z)-2-hydroximinopropionitrile|C3H4N2O|12981889|3d|10|9|O -0.6085 1.6877 -1.0E-4|N 0.6855 1.1613 0,0-1|N -1.799 -1.0138 -1.0E-4|C 1.7874 -1.0891 -1.0E-4|C 0.6434 -0.1294 1.0E-4,1-2,3-1|C -0.7087 -0.6167 2.0E-4,2-3,4-1|H 1.7365 -1.722 0.89,3-1|H 1.7374 -1.7205 -0.8915,3-1|H 2.7338 -0.542 8.0E-4,3-1|H -0.4307 2.6435 -2.0E-4,0-1',
  '(2Z)-2-methyloximinopropanehydroxamic acid|C4H8N2O3|20655741|3d|17|16|O -1.4439 -0.8365 -0.0749|O 1.0407 -0.0713 -1.5037|O 2.4885 -1.3783 0.4515|N -1.4512 0.5337 0.2165,0-1|N 1.4451 -0.4947 0.7566,2-1|C -0.2621 1.0306 0.0953,3-2|C 0.1303 2.466 0.2979,5-1|C 0.8202 0.0771 -0.3126,1-2,4-1,5-1|C -2.7676 -1.3266 0.0735,0-1|H 0.523 2.8716 -0.6381,6-1|H -0.7408 3.0502 0.6057,6-1|H 0.8984 2.5307 1.0727,6-1|H 1.2731 -0.2945 1.7355,4-1|H -2.7683 -2.3961 -0.1527,8-1|H -3.4417 -0.8196 -0.6238,8-1|H -3.1129 -1.1848 1.1023,8-1|H 3.1108 -1.167 1.1679,2-1',
  '(2Z)-3-amino-3-keto-2-methyloximino-propionic acid|C4H6N2O4|17977052|3d|16|15|O -1.9708 -0.3337 0.1011|O -0.2841 1.5987 -1.4012|O 2.0481 -1.3982 -0.8527|O -0.2687 2.0124 0.8563|N -0.7356 -0.9961 0.1214,0-1|N 2.411 -0.0816 1.0353|C 0.2505 -0.1608 0.0146,4-2|C 1.6797 -0.6193 0.0102,2-2,5-1,6-1|C -0.1341 1.2862 -0.107,1-1,3-2,6-1|C -2.996 -1.3076 0.2217,0-1|H 2.0097 0.5573 1.7145,5-1|H 3.3925 -0.3106 1.1525,5-1|H -3.9625 -0.7969 0.2065,9-1|H -2.8988 -1.8475 1.1688,9-1|H -2.9559 -2.0087 -0.6177,9-1|H -0.5343 2.5384 -1.5301,1-1',
  '(2Z)-3-guanidino-2-hydroximino-propionic acid|C4H8N4O3|10535916|3d|19|18|O 1.4948 1.225 1.2351|O 2.4324 1.386 -0.8574|O 2.8391 -1.2897 0.4549|N -1.3152 -0.1723 0.3187|N 1.562 -1.5229 -0.0581,2-1|N -3.4766 0.0557 1.1347|N -3.2103 0.1205 -1.128|C -0.4371 -0.2291 -0.8455,3-1|C 0.9595 -0.4074 -0.3198,4-2,7-1|C -2.5833 -0.0081 0.0914,3-2,5-1,6-1|C 1.7348 0.8424 -0.0261,0-1,1-2,8-1|H -0.6749 -1.0899 -1.4801,7-1|H -0.4829 0.6917 -1.437,7-1|H -3.165 -0.024 2.0966,5-1|H -4.47 0.1824 0.9754,5-1|H -4.2151 0.2454 -1.1886,6-1|H -2.6997 0.0943 -2.0033,6-1|H 1.9721 2.0489 1.4708,0-1|H 3.1603 -2.1958 0.5994,2-1',
  '(3,3-diamino-2-methyl-allyl)amine|C4H11N3|19901258|3d|18|17|N 2.2811 0.6275 0.5951|N -1.0656 1.6216 -0.1311|N -2.1793 -0.3975 0.2934|C 0.1711 -0.4244 -0.1703|C 1.4791 0.2465 -0.5642,0-1,3-1|C -1.0034 0.2508 -0.0099,1-1,2-1,3-2|C 0.317 -1.9244 -0.013,3-1|H 1.3078 1.1254 -1.1948,4-1|H 2.0637 -0.4405 -1.1884,4-1|H 0.5258 -2.3828 -0.9855,6-1|H -0.5599 -2.4199 0.4073,6-1|H 1.1517 -2.1509 0.6596,6-1|H 1.8162 1.3853 1.0943,0-1|H 3.1708 1.0096 0.2759,0-1|H -0.2357 2.1751 -0.2935,1-1|H -1.9565 2.0804 0.0124,1-1|H -2.234 -1.403 0.3668,2-1|H -3.0199 0.1564 0.4014,2-1',
  '(3-amino-1,1-dichloro-propyl)amine|C3H8Cl2N2|18998986|3d|15|14|Cl 1.2329 -1.4591 -0.8534|Cl 1.2357 1.4576 -0.8541|N 1.831 -3.0E-4 1.2098|N -2.9711 -7.0E-4 0.1898|C -0.5591 0.0014 0.6401|C 0.8827 -3.0E-4 0.1047,0-1,1-1,2-1,4-1|C -1.652 0.0015 -0.4369,3-1,4-1|H -0.7023 -0.8757 1.2878,4-1|H -0.7047 0.8794 1.2863,4-1|H -1.5678 -0.8796 -1.0805,6-1|H -1.5725 0.8893 -1.0713,6-1|H 2.7775 0.039 0.8348,2-1|H 1.7087 0.8463 1.7637,2-1|H -3.0799 -0.8403 0.7573,3-1|H -3.6879 -0.05 -0.533,3-1',
  '(3-amino-1,2-dichloro-propyl)amine|C3H8Cl2N2|18325836|3d|15|14|Cl 0.8126 -2.1968 0.2276|Cl 1.6503 0.6849 -1.1522|N 0.2305 1.7935 0.7102|N -2.1391 0.5363 -0.2984|C -0.1111 -0.6728 0.5129,0-1|C 0.8722 0.5133 0.4441,1-1,2-1,4-1|C -1.3155 -0.6584 -0.4442,3-1,4-1|H -0.4868 -0.7507 1.5408,4-1|H 1.6783 0.3719 1.1717,5-1|H -1.943 -1.5384 -0.2585,6-1|H -0.9796 -0.721 -1.4853,6-1|H -0.4682 1.9807 -0.0072,2-1|H -0.2767 1.7456 1.593,2-1|H -2.4893 0.5956 0.6569,3-1|H -2.958 0.4589 -0.8999,3-1',
  '(3-amino-1-methoxy-propyl)amine|C4H12N2O|17796818|3d|19|18|O -1.1368 -0.6995 0.4371|N -1.4399 1.6507 0.0444|N 3.0612 -0.2527 0.1183|C 0.7942 0.6865 0.089|C -0.677 0.4469 -0.2878,0-1,1-1,3-1|C 1.6749 -0.5208 -0.2479,2-1,3-1|C -2.2765 -1.3111 -0.1531,0-1|H 0.8677 0.8828 1.1676,3-1|H 1.1739 1.5745 -0.4335,3-1|H -0.7392 0.2569 -1.3667,4-1|H 1.3331 -1.4129 0.2872,5-1|H 1.6231 -0.7342 -1.321,5-1|H -2.4046 1.5367 -0.2619,1-1|H -1.0697 2.4456 -0.4753,1-1|H 3.6258 -1.0805 -0.0672,2-1|H 3.1246 -0.0825 1.1213,2-1|H -2.5504 -2.1792 0.4526,6-1|H -2.0452 -1.6548 -1.1659,6-1|H -3.1252 -0.6218 -0.1725,6-1',
  '(3-amino-2,2-dichloro-propyl)amine|C3H8Cl2N2|23216257|3d|15|14|Cl -0.9592 -1.513 1.0705|Cl 0.987 -1.4826 -1.0758|N 1.8206 1.2949 0.1145|N -1.8251 1.2912 -0.1114|C -5.0E-4 -0.4186 -4.0E-4,0-1,1-1|C 0.9359 0.4248 0.8863,2-1,4-1|C -0.9588 0.4033 -0.8837,3-1,4-1|H 0.3573 1.042 1.5836,5-1|H 1.5641 -0.2332 1.4997,5-1|H -1.5943 -0.2672 -1.4762,6-1|H -0.3965 1.0111 -1.6017,6-1|H 2.4155 1.8209 0.7537,2-1|H 1.2688 1.9873 -0.3895,2-1|H -2.382 0.7401 0.5404,3-1|H -2.4855 1.7488 -0.7384,3-1',
  '(3-amino-2-bromo-propyl)amine|C3H9BrN2|517710|3d|15|14|Br 0.9629 -1.924 -0.0645|N 2.0944 1.0338 0.1484|N -2.297 0.7185 0.0801|C -0.0234 -0.2564 0.3268,0-1|C 0.7327 0.8905 -0.3535,1-1,3-1|C -1.4695 -0.4625 -0.1373,2-1,3-1|H 0.0122 -0.1523 1.4177,3-1|H 0.7709 0.7397 -1.4387,4-1|H 0.2098 1.8376 -0.1832,4-1|H -1.9173 -1.3111 0.3936,5-1|H -1.4938 -0.7069 -1.2059,5-1|H 2.5998 0.1591 0.0108,1-1|H 2.0712 1.1851 1.1563,1-1|H -2.3118 0.9474 1.0731,2-1|H -3.2599 0.5103 -0.1808,2-1',
  '(3-amino-2-chloro-propyl)amine|C3H9ClN2|20031579|3d|15|14|Cl 0.8259 -1.8416 -0.0561|N 2.1473 0.9305 0.1444|N -2.2568 0.7806 0.0996|C -0.0176 -0.2936 0.3124,0-1|C 0.7751 0.8469 -0.3428,1-1,3-1|C -1.4739 -0.4228 -0.1575,2-1,3-1|H 0.0055 -0.1823 1.403,3-1|H 0.7866 0.7241 -1.4325,4-1|H 0.2859 1.8044 -0.1339,4-1|H -1.9548 -1.2682 0.3487,5-1|H -1.5047 -0.6286 -1.2339,5-1|H 2.6441 1.6596 -0.3656,1-1|H 2.6338 0.0577 -0.0561,1-1|H -2.2634 0.9769 1.0997,2-1|H -3.2267 0.6174 -0.1673,2-1',
  '(3-amino-2-hydroxy-propyl)carbamic acid|C4H10N2O3|19738173|3d|19|18|O -2.027 1.6039 -0.3172|O 2.681 0.5088 -0.934|O 2.061 -1.0261 0.6136|N 0.715 0.8118 0.1264|N -1.4083 -2.0535 -0.1416|C -1.7129 0.3678 0.3278,0-1|C -0.3674 0.5418 1.0351,3-1,5-1|C -1.7693 -0.7611 -0.7078,4-1,5-1|C 1.8278 0.0066 -0.0022,1-1,2-2,3-1|H -2.4882 0.1944 1.0843,5-1|H -0.4134 1.406 1.7077,6-1|H -0.1342 -0.3374 1.6446,6-1|H -2.7799 -0.8129 -1.1303,7-1|H -1.1058 -0.534 -1.5504,7-1|H 0.6708 1.6571 -0.4345,3-1|H -2.0603 2.2939 0.3671,0-1|H -1.5286 -2.7784 -0.8475,4-1|H -2.0464 -2.2848 0.6186,4-1|H 3.4789 -0.0523 -1.0385,1-1',
  '(3-amino-2-keto-propyl)carbamic acid|C4H8N2O3|2735050|3d|17|16|O 1.2065 -1.1841 -0.7113|O -3.1021 -0.413 -0.591|O -1.8595 1.4493 -0.2404|N -1.1659 -0.6294 0.5529|N 3.3479 0.4418 -0.641|C 0.0625 -0.2337 1.1762,3-1|C 1.1954 -0.3278 0.1731,0-2,5-1|C 2.3329 0.654 0.3806,4-1,6-1|C -2.0177 0.2429 -0.0992,1-1,2-2,3-1|H 0.2693 -0.901 2.0169,5-1|H -0.0307 0.7961 1.5335,5-1|H 1.943 1.674 0.3163,7-1|H 2.7637 0.4858 1.3718,7-1|H -1.4223 -1.6117 0.5792,3-1|H 4.1095 1.1049 -0.5018,4-1|H 2.9576 0.6503 -1.5595,4-1|H -3.7158 0.1942 -1.0568,1-1',
  '(3-amino-2-methoxy-propyl)amine|C4H12N2O|9911138|3d|19|18|O -0.5674 1.2191 0.262|N -2.2539 -1.0001 -0.1834|N 2.072 -1.3393 -0.1971|C 0.0126 0.0089 -0.2298,0-1|C -0.8735 -1.1413 0.2594,1-1,3-1|C 1.4557 -0.1016 0.2762,2-1,3-1|C 0.1544 2.3543 -0.1872,0-1|H -0.0039 0.0286 -1.3285,3-1|H -0.4949 -2.1063 -0.0923,4-1|H -0.8773 -1.1694 1.3552,4-1|H 1.4795 -0.0698 1.3715,5-1|H 2.0765 0.7268 -0.077,5-1|H -2.2829 -0.9716 -1.2022,1-1|H -2.6203 -0.1015 0.1292,1-1|H 3.0449 -1.3689 0.1049,2-1|H 2.0881 -1.3456 -1.2162,2-1|H -0.5 3.2253 -0.083,6-1|H 0.439 2.2742 -1.2414,6-1|H 1.029 2.5365 0.4435,6-1',
  '(3-amino-2-methyl-2-nitro-propyl)amine|C4H11N3O2|20720349|3d|20|19|O -2.212 -0.0676 0.7976|O -1.7464 0.0796 -1.3507|N -1.4363 -0.0043 -0.1595,0-1,1-2|N 1.9957 1.5178 -0.0588|N 2.0404 -1.477 -0.1939|C 0.0244 -0.0072 0.1539,2-1|C 0.5836 1.3268 -0.3791,3-1,5-1|C 0.6237 -1.2734 -0.4922,4-1,5-1|C 0.127 -0.0946 1.6827,5-1|H 0.0166 2.1737 0.0282,6-1|H 0.4806 1.3762 -1.47,6-1|H 0.0714 -2.1658 -0.1703,7-1|H 0.5194 -1.2236 -1.5831,7-1|H -0.3262 -1.012 2.0801,8-1|H -0.3467 0.7619 2.1797,8-1|H 1.1686 -0.0997 2.0226,8-1|H 2.1133 1.6076 0.9492,3-1|H 2.3133 2.4011 -0.4564,3-1|H 2.367 -2.3146 -0.6744,4-1|H 2.1617 -1.6611 0.8007,4-1',
  '(3-amino-2-methyl-propyl)amine|C4H12N2|14499052|3d|18|17|N 2.0871 -0.6212 -0.0775|N -1.4031 -1.3015 0.5652|C -0.0645 0.5771 -0.4324|C 1.1955 0.4113 0.4392,0-1,2-1|C -0.8507 -0.7316 -0.6591,1-1,2-1|C -0.9642 1.6661 0.1646,2-1|H 0.2561 0.9289 -1.423,2-1|H 1.7447 1.359 0.4748,3-1|H 0.9257 0.1619 1.4716,3-1|H -1.6793 -0.5331 -1.3499,4-1|H -0.2211 -1.4801 -1.1511,4-1|H -1.2586 1.4372 1.1939,5-1|H -1.8729 1.7937 -0.4332,5-1|H -0.4398 2.6278 0.1787,5-1|H 2.2543 -0.4678 -1.071,0-1|H 1.6467 -1.5361 0.0014,0-1|H -1.9146 -2.1536 0.3385,1-1|H -2.087 -0.6629 0.968,1-1',
  '(3-aminopropylamino)methanol|C4H12N2O|22184077|3d|19|18|O 3.6291 -0.3487 -0.0053|N 1.2523 -0.3568 -0.0021|N -3.6762 -0.3639 0.0048|C -1.225 -0.3605 0.0022|C 0.056 0.4765 0.0042,1-1,3-1|C -2.495 0.4921 -0.0103,2-1,3-1|C 2.4588 0.4613 0.0065,0-1,1-1|H -1.2311 -1.0111 0.887,3-1|H -1.2229 -1.0208 -0.8755,3-1|H 0.0551 1.1166 0.895,4-1|H 0.0527 1.133 -0.8748,4-1|H -2.5153 1.1268 -0.9029,5-1|H -2.5159 1.1472 0.867,5-1|H 1.2536 -0.9495 -0.8314,1-1|H 2.4948 1.1113 -0.8743,6-1|H 2.496 1.0805 0.909,6-1|H -3.6801 -0.9581 -0.8233,2-1|H -4.513 0.2147 -0.0549,2-1|H 4.3927 0.2533 0.0032,0-1',
  '(3-azido-1-methyl-propyl)amine|C4H10N4|10931408|3d|18|17|N -1.847 1.4019 0.4706|N 1.2368 -0.2488 -0.4163|N 2.4274 0.079 -0.2624,1-2|N 3.5194 0.3799 -0.1287,2-2|C -1.7355 0.1666 -0.3052,0-1|C -0.9496 -0.9105 0.4654,4-1|C 0.49 -0.5328 0.8099,1-1,5-1|C -3.1417 -0.3354 -0.6333,4-1|H -1.2215 0.3938 -1.2458,4-1|H -1.4759 -1.1603 1.3961,5-1|H -0.9332 -1.8283 -0.1373,5-1|H 0.5074 0.3375 1.4766,6-1|H 0.9588 -1.3676 1.3451,6-1|H -3.0938 -1.245 -1.2417,7-1|H -3.7046 0.4125 -1.2031,7-1|H -3.7102 -0.5681 0.2742,7-1|H -2.3377 1.2182 1.3451,0-1|H -2.4164 2.078 -0.037,0-1',
  '(3-hydroxy-2-methylol-propyl)-oxido-ammonium|C4H11NO3|18981729|3d|19|18|O -0.648 2.2384 -0.4549|O -1.8709 -1.8759 -0.0701|O 2.462 -0.8012 0.5939|N 1.9937 -0.114 -0.4704,2-1|C -0.3785 -0.0245 0.3736|C 0.5736 -0.4356 -0.7559,3-1,4-1|C -0.3125 1.4761 0.6971,0-1,4-1|C -1.8194 -0.4632 0.0866,1-1,4-1|H -0.0591 -0.5598 1.2785,4-1|H 0.3513 0.0895 -1.6905,5-1|H 0.559 -1.5144 -0.9432,5-1|H -1.021 1.7264 1.4943,6-1|H 0.6861 1.7698 1.0339,6-1|H -2.1973 -0.0010 -0.8314,7-1|H -2.4801 -0.1881 0.9155,7-1|H 2.0841 0.9148 -0.3668,3-1|H 2.5311 -0.3332 -1.3312,3-1|H -0.5994 3.1757 -0.2008,0-1|H -2.7979 -2.1093 -0.2483,1-1',
  '(3E)-1,1,2,4-tetrafluorobuta-1,3-diene|C4H2F4|18927927|3d|10|9|F 0.2871 1.6754 -9.0E-4|F 2.6348 0.4631 4.0E-4|F 1.6035 -1.6293 -7.0E-4|F -3.2824 -0.4337 -2.0E-4|C 0.3183 0.3231 5.0E-4,0-1|C -0.9458 -0.3695 2.0E-4,4-1|C 1.5093 -0.2823 3.0E-4,1-1,2-1,4-2|C -2.1248 0.2532 3.0E-4,3-1,5-2|H -0.9304 -1.4558 -1.0E-4,5-1|H -2.3035 1.3184 7.0E-4,7-1',
  '(3E)-1,1,4-trichlorobuta-1,3-diene|C4H3Cl3|6435422|3d|10|9|Cl -2.965 1.0008 4.0E-4|Cl -1.8174 -1.7103 1.0E-4|Cl 3.622 -0.2672 7.0E-4|C -0.3355 0.5653 -1.0E-4|C 0.9407 -0.1196 -6.0E-4,3-1|C -1.5512 -0.0029 -2.0E-4,0-1,1-1,3-2|C 2.1065 0.5338 -4.0E-4,2-1,4-2|H -0.2746 1.6535 2.0E-4,3-1|H 0.9419 -1.2055 -7.0E-4,4-1|H 2.2119 1.6109 0,6-1',
  '(3E)-1,1,4-trifluorobuta-1,3-diene|C4H3F3|18927928|3d|10|9|F -2.6592 0.7596 -8.0E-4|F -1.6704 -1.3536 2.0E-4|F 3.2347 -0.2627 -0.0010|C -0.3458 0.5737 7.0E-4|C 0.8996 -0.154 2.0E-4,3-1|C -1.5492 -0.0088 0,0-1,1-1,3-2|C 2.0904 0.4459 8.0E-4,2-1,4-2|H -0.2946 1.6594 7.0E-4,3-1|H 0.8595 -1.2394 -0.0012,4-1|H 2.2886 1.5076 0.0018,6-1',
  '(3E)-1-amino-3-propyloximino-urea|C4H10N4O2|21873075|3d|20|19|O -1.3258 0.5937 -0.0015|O 2.0989 -1.3887 -0.0019|N -0.1441 -0.1566 -0.0023,0-1|N 3.1451 0.6628 0.0022|N 0.863 0.5768 0,2-2|N 4.4056 0.1028 0.0034,3-1|C -3.716 0.4898 -0.0035|C -2.4214 -0.3087 -0.0044,0-1,6-1|C -4.9364 -0.4131 0.0087,6-1|C 2.0311 -0.1587 -5.0E-4,1-2,3-1,4-1|H -3.7453 1.1441 -0.8831,6-1|H -3.7373 1.1553 0.8677,6-1|H -2.3688 -0.9433 -0.8972,7-1|H -2.3696 -0.9464 0.8862,7-1|H -4.9543 -1.0604 -0.874,8-1|H -4.9462 -1.0476 0.9007,8-1|H -5.8519 0.1866 0.0086,8-1|H 3.0622 1.674 0.0038,3-1|H 4.8926 0.4718 0.8191,5-1|H 4.8957 0.4752 -0.8089,5-1',
  '(3E)-1-methyl-3-(methylcarbamoylimino)urea|C4H8N4O2|20316528|3d|18|17|O -1.8599 -1.4623 -0.0014|O 1.8627 1.4552 -0.0013|N -2.7448 0.6629 0.0010|N 2.7481 -0.6669 9.0E-4|N -0.4744 0.4012 0.0012|N 0.4751 -0.4086 0.0013,4-2|C -4.1381 0.2791 -0.0019,2-1|C 4.1312 -0.2536 -0.0017,3-1|C -1.6956 -0.2421 0.0011,0-2,2-1,4-1|C 1.6957 0.235 8.0E-4,1-2,3-1,5-1|H -2.521 1.6531 -0.022,2-1|H 2.5353 -1.6597 -0.0194,3-1|H -4.5019 0.3208 -1.0314,6-1|H -4.6933 0.9926 0.6115,6-1|H -4.2649 -0.7317 0.393,6-1|H 4.3916 0.087 -1.007,7-1|H 4.7525 -1.1081 0.2753,7-1|H 4.2766 0.5637 0.7095,7-1',
  '(3E)-2-amino-3-hydrazono-propionaldehyde|C3H7N3O|17893705|3d|14|13|O -1.6698 -1.5468 -0.2538|N -1.062 1.7633 -0.3234|N 1.7205 -0.0013 0.4592|N 2.7817 -0.4255 -0.2525,2-1|C -0.6425 0.5526 0.3709,1-1|C 0.6469 0.0921 -0.255,2-2,4-1|C -1.7747 -0.4345 0.2546,0-2,4-1|H -0.4839 0.7615 1.4342,4-1|H 0.6235 -0.1541 -1.3348,5-1|H -0.3466 2.4827 -0.2199,1-1|H -1.8991 2.1421 0.1192,1-1|H -2.7359 -0.1142 0.6949,6-1|H 2.5451 -1.2408 -0.8166,3-1|H 3.5261 -0.7014 0.385,3-1',
  '(3E)-2-chloro-3-hydroximino-propionic acid|C3H4ClNO3|17897838|3d|12|11|Cl -0.7213 -2.0156 0.4891|O -2.5942 0.0643 -0.4927|O -1.2473 1.5853 0.5281|O 3.1682 0.4082 0.1756|N 2.056 0.0202 -0.5756,3-1|C -0.3052 -0.4869 -0.3129,0-1|C 1.0414 -0.082 0.2167,4-2,5-1|C -1.3975 0.5066 -0.0282,1-1,2-2,5-1|H -0.2432 -0.6554 -1.3928,5-1|H 1.1243 0.1235 1.3,6-1|H -3.3137 0.7088 -0.3218,1-1|H 3.8588 0.4535 -0.507,3-1',
  '(3E)-3-amino-3-hydroximino-2-methyl-propionamide|C4H9N3O2|23132784|3d|18|17|O -2.3231 -0.1814 0.6307|O 2.2727 0.9502 -0.6222|N 0.3808 -1.8363 0.514|N -1.79 0.1386 -1.5816|N 2.1259 -0.3968 -0.2784,1-1|C -0.073 0.548 0.0716|C 0.0126 1.2829 1.408,5-1|C 0.9005 -0.6345 0.0904,2-1,4-2,5-1|C -1.5064 0.1293 -0.2324,0-2,3-1,5-1|H 0.1746 1.2683 -0.7169,5-1|H -0.2319 0.6178 2.2442,6-1|H 1.0174 1.6786 1.5879,6-1|H -0.6923 2.121 1.437,6-1|H -0.5775 -1.9386 0.8293,2-1|H 0.9655 -2.6642 0.5573,2-1|H -1.1011 0.3862 -2.2847,3-1|H -2.7113 -0.1181 -1.9206,3-1|H 3.2119 0.9872 -0.87,1-1',
  '(3E)-3-carbamoylimino-1,1-dimethyl-urea|C4H8N4O2|22448496|3d|18|17|O -1.0475 -1.7442 6.0E-4|O 2.4821 1.3852 0.0016|N -2.1459 0.2846 0|N 0.2033 0.1966 -8.0E-4|N 1.1982 -0.5568 -9.0E-4,3-2|N 3.4861 -0.6601 -2.0E-4|C -3.4822 -0.2957 0.0010,2-1|C -2.0852 1.7436 -9.0E-4,2-1|C -0.9853 -0.5115 -3.0E-4,0-2,2-1,3-1|C 2.3765 0.1583 0,1-2,4-1,5-1|H -4.013 0.0429 0.8953,6-1|H -3.4424 -1.3876 0.0017,6-1|H -4.014 0.0418 -0.8931,6-1|H -2.6012 2.1114 -0.8929,7-1|H -1.0661 2.1342 -0.0021,7-1|H -2.5995 2.1125 0.8916,7-1|H 3.397 -1.6706 -0.0012,5-1|H 4.4251 -0.2762 7.0E-4,5-1',
  '(3E)-3-chloro-3-hydroximino-propionic acid|C3H4ClNO3|23177919|3d|12|11|Cl 1.4164 -2.0097 -0.0144|O -2.6304 0.2243 -0.5444|O -1.364 -0.1488 1.3045|O 1.4221 1.822 0.0237|N 1.8793 0.5192 0.23,3-1|C -0.2982 -0.0567 -0.8747|C 1.028 -0.3463 -0.2178,0-1,4-2,5-1|C -1.4531 -0.0041 0.0931,1-1,2-2,5-1|H -0.2497 0.894 -1.4141,5-1|H -0.5066 -0.8471 -1.6049,5-1|H -3.3847 0.2581 0.0818,1-1|H 2.1481 2.3462 0.4019,3-1',
  '(3E)-3-hydrazonobutan-2-one|C4H8N2O|11137106|3d|15|14|O 1.6579 0.0565 -1.2027|N -1.1298 0.8048 -0.08|N -2.4434 0.529 0.0040,1-1|C -0.3396 -0.22 -0.0068,1-2|C 1.1318 0.0852 -0.1004,0-2,3-1|C -0.7171 -1.6608 0.2055,3-1|C 1.8401 0.4054 1.1803,4-1|H -1.5095 -1.9522 -0.489,5-1|H 0.1467 -2.3092 0.0336,5-1|H -1.0605 -1.7984 1.2344,5-1|H 2.8979 0.5915 0.9752,6-1|H 1.7587 -0.4399 1.8681,6-1|H 1.4048 1.3017 1.6291,6-1|H -2.6454 -0.0261 0.8344,2-1|H -2.9628 1.4002 0.0952,2-1',
  '(3E)-3-hydrazonopropionic acid|C3H6N2O2|11147678|3d|13|12|O -2.6605 -0.5558 0.1896|O -1.428 1.3493 0.0029|N 1.9493 -0.3315 0.3825|N 3.045 0.369 0.0344,2-1|C -0.3591 -0.8244 -0.191|C 0.9576 -0.1363 -0.4224,2-2,4-1|C -1.5042 0.1297 0.0040,0-1,1-2,4-1|H -0.5661 -1.4324 -1.0777,4-1|H -0.282 -1.47 0.6896,4-1|H 1.024 0.5222 -1.3094,5-1|H -3.4249 0.0448 0.3213,0-1|H 2.8127 1.3407 -0.1678,3-1|H 3.7056 0.3681 0.8093,3-1',
  '(3E)-3-hydroximino-2-keto-propionitrile|C3H2N2O2|19362536|3d|9|8|O -2.8324 0.3955 -0.0021|O 1.1255 -1.7642 -0.0059|N -1.4474 0.5759 -0.0015,0-1|N 2.0438 1.501 -0.0021|C -0.8895 -0.5826 0.0035,2-2|C 0.6002 -0.6615 0.0066,1-2,4-1|C 1.3998 0.536 0.0015,3-3,5-1|H -1.4265 -1.5461 0.0062,4-1|H -3.1492 1.3145 -0.0060,0-1',
  '(3E)-3-hydroximino-4-hydroxy-butan-2-one|C4H7NO3|45085113|3d|15|14|O -1.1584 -1.931 0.1346|O 1.9497 1.074 -0.5362|O -2.1604 1.1551 0.2622|N -0.7742 1.2398 0.4044,2-1|C -0.193 0.2171 -0.1364,3-2|C -0.8643 -0.9397 -0.8281,0-1,4-1|C 1.3059 0.1716 -0.0228,1-2,4-1|C 1.8946 -0.9869 0.7223,6-1|H -0.1884 -1.3578 -1.5806,5-1|H -1.7854 -0.6263 -1.3261,5-1|H 1.7962 -1.9001 0.1311,7-1|H 1.3926 -1.1021 1.6864,7-1|H 2.9556 -0.7965 0.9073,7-1|H -1.5173 -2.698 -0.3431,0-1|H -2.4525 1.97 0.7046,2-1',
  '(3E)-3-hydroximino-N\'-hydroxy-propionamidine|C3H7N3O2|21988172|3d|15|14|O -2.9795 -0.5508 -0.6093|O 3.2963 -0.3889 -0.7323|N -1.2882 1.449 -0.406|N -1.8575 -0.806 0.1847,0-1|N 2.4019 0.3214 0.0723,1-1|C 0.1827 0.121 1.0418|C -1.0905 0.243 0.2246,2-1,3-2,5-1|C 1.3348 -0.3887 0.2242,4-2,5-1|H 0.0148 -0.5891 1.859,5-1|H 0.4352 1.0922 1.4805,5-1|H 1.2261 -1.3904 -0.2292,7-1|H -0.6238 2.2117 -0.3269,2-1|H -2.1101 1.6092 -0.9784,2-1|H -3.4545 -1.3972 -0.5535,0-1|H 4.0475 0.2263 -0.7796,1-1',
  '(3E)-3-hydroximinopropionaldehyde|C3H5NO2|22354026|3d|11|10|O -1.9818 -1.0433 -0.0255|O 2.5464 -0.5883 0.0992|N 1.5509 0.2446 -0.4178,1-1|C -0.701 1.0061 0.0778|C 0.53 0.2009 0.3708,2-2,3-1|C -1.9446 0.18 -0.1044,0-2,3-1|H -0.5518 1.6027 -0.8274,3-1|H -0.8719 1.681 0.9221,3-1|H 0.5233 -0.4134 1.2893,4-1|H -2.8618 0.7554 -0.3176,5-1|H 3.2529 -0.4809 -0.56,1-1',
  '(3E)-3-hydroximinopropionamide|C3H6N2O2|21988346|3d|13|12|O 1.3777 -1.3485 -0.0108|O -3.0411 -0.3948 0.0024|N 2.7106 0.5197 -0.1748|N -1.9449 0.3632 -0.4169,1-1|C 0.3581 0.8323 0.2|C 1.5068 -0.1277 3.0E-4,0-2,2-1,4-1|C -0.9672 0.1557 0.3998,3-2,4-1|H 0.5607 1.4292 1.0961,4-1|H 0.3021 1.505 -0.6628,4-1|H -1.0636 -0.514 1.2734,6-1|H 2.7893 1.5316 -0.1627,2-1|H 3.5676 -0.0029 -0.3218,2-1|H -3.7051 -0.1665 -0.6699,1-1',
  '(3E)-3-hydroximinopropionic acid|C3H5NO3|23423143|3d|12|11|O -2.6609 -0.5508 -0.1788|O -1.421 1.3518 -0.0138|O 3.0413 0.3926 1.0E-4|N 1.9412 -0.3619 -0.4147,2-1|C -0.3616 -0.8237 0.2112|C 0.9629 -0.1405 0.3978,3-2,4-1|C -1.5017 0.1325 -0.0018,0-1,1-2,4-1|H -0.3019 -1.5003 -0.6474,4-1|H -0.5613 -1.3986 1.1212,4-1|H 1.0595 0.5425 1.2611,5-1|H -3.4228 0.0511 -0.3182,0-1|H 3.7053 0.1538 -0.6687,2-1',
  '(3E)-3-hydroximinopropionitrile|C3H4N2O|20560960|3d|10|9|O -2.6731 0.6123 -0.117|N -1.657 -0.1659 0.4432,0-1|N 2.6485 0.6967 0.0632|C 0.5966 -0.9378 -0.0366|C -0.6554 -0.1809 -0.3716,1-2,3-1|C 1.7404 -0.0244 0.0187,2-3,3-1|H 0.7516 -1.6874 -0.8192,3-1|H 0.4717 -1.4596 0.9174,3-1|H -0.6825 0.3485 -1.3418,4-1|H -3.3621 0.5555 0.5665,0-1',
  '(3E)-3-methyloximinopropan-1-ol|C4H9NO2|22963163|3d|16|15|O 2.1346 -1.3141 0.0556|O -2.0128 -0.0093 -0.5084|N -0.9347 0.1934 0.3637,1-1|C 1.3791 0.9446 0.3499|C 2.4762 0.044 -0.1922,0-1,3-1|C 0.0703 0.627 -0.3212,2-2,3-1|C -3.1127 -0.4856 0.2525,1-1|H 1.6199 1.9938 0.154,3-1|H 1.2671 0.801 1.4301,3-1|H 3.4284 0.2626 0.3006,4-1|H 2.5946 0.1762 -1.2726,4-1|H 0.0123 0.7879 -1.4127,5-1|H 2.8571 -1.859 -0.3004,0-1|H -3.9575 -0.6459 -0.4225,6-1|H -3.4013 0.2523 1.0075,6-1|H -2.8606 -1.4367 0.7319,6-1',
  '(3E)-3-methyloximinopropionic acid|C4H7NO3|22115243|3d|15|14|O -2.5178 -0.3302 -0.3301|O 3.168 0.5141 0.3399|O 1.9184 -1.3621 0.0195|N -1.4407 0.3948 0.1977,0-1|C 0.9117 0.8361 -0.2245|C -0.4024 0.1803 -0.539,3-2,4-1|C 2.0171 -0.1445 0.0508,1-1,2-2,4-1|C -3.6542 -0.0886 0.4858,0-1|H 0.7914 1.4879 0.6469,4-1|H 1.193 1.4344 -1.0972,4-1|H -0.4383 -0.4755 -1.4276,5-1|H -4.4985 -0.6515 0.0792,7-1|H -3.907 0.9763 0.4809,7-1|H -3.4667 -0.4268 1.5096,7-1|H 3.9077 -0.1042 0.5215,1-1',
  '(3E)-3-semicarbazonopropionic acid|C4H7N3O3|20570456|3d|17|16|O -4.0198 -0.6064 -0.2228|O -2.7592 1.2407 -0.6507|O 3.0436 -1.103 -0.7499|N 0.5567 -0.3819 0.187|N 1.6515 0.394 0.3496,3-1|N 3.8841 0.8607 0.0936|C -1.8236 -0.6155 0.6077|C -0.518 0.1241 0.6941,3-2,6-1|C -2.8816 0.1299 -0.1564,0-1,1-2,6-1|C 2.8664 -0.0425 -0.1523,2-2,4-1,5-1|H -2.1807 -0.7659 1.6316,6-1|H -1.6581 -1.5857 0.1281,6-1|H -0.5331 1.0997 1.2144,7-1|H 1.5557 1.2793 0.8366,4-1|H 3.7151 1.7298 0.5887,5-1|H 4.8335 0.68 -0.2147,5-1|H -4.7287 -0.1405 -0.7154,0-1',
  '(3E)-4-chloro-1,1,2,3-tetrafluoro-buta-1,3-diene|C4HClF4|23262586|3d|10|9|Cl -2.7953 1.0133 2.0E-4|F -0.2705 1.5958 -3.0E-4|F -0.2775 -2.0057 -1.0E-4|F 2.3411 1.2499 -3.0E-4|F 2.0861 -1.0677 0|C 0.2107 0.331 3.0E-4,1-1|C -0.7552 -0.7397 -1.0E-4,2-1,5-1|C 1.5368 0.1655 3.0E-4,3-1,4-1,5-2|C -2.0762 -0.5424 -2.0E-4,0-1,6-2|H -2.8034 -1.343 -4.0E-4,8-1',
  '(3R)-3-ammonio-3-hydroxy-propionate|C3H7NO3|40148132|3d|14|13|O 1.575 -0.5345 -1.1352|O -2.41 -0.2975 0.2197|O -0.8201 1.0367 -0.7317|N 1.6447 0.9264 0.8413|C 1.3421 -0.4102 0.2627,0-1,3-1|C -0.1032 -0.7851 0.5761,4-1|C -1.2285 0.0642 -0.0328,1-1,2-2,5-1|H 2.0177 -1.1074 0.7686,4-1|H -0.2527 -0.794 1.6633,5-1|H -0.2776 -1.8088 0.2187,5-1|H 1.0648 1.6621 0.417,3-1|H 2.6277 1.181 0.6791,3-1|H 1.4845 0.9478 1.8573,3-1|H 1.0533 0.1518 -1.5847,0-1',
  '(3S)-3-amino-3-ureido-propionic acid|C4H9N3O3|94177|3d|19|18|O -2.2502 -0.9988 -0.8906|O -1.1826 -1.4857 1.0544|O 1.2001 -1.1249 -1.1369|N 1.0445 0.695 0.3028|N -9.0E-4 2.7556 -0.0845|N 2.7275 -0.8479 0.5546|C -0.1368 1.3161 -0.2759,3-1,4-1|C -1.417 0.829 0.4039,6-1|C -1.5993 -0.662 0.2501,0-1,1-2,7-1|C 1.6148 -0.4765 -0.1779,2-2,3-1,5-1|H -0.1654 1.082 -1.3463,6-1|H -1.4084 1.0473 1.4798,7-1|H -2.3023 1.3311 -0.0058,7-1|H 1.4607 1.1378 1.1158,3-1|H -0.7889 3.2358 -0.517,4-1|H 0.8344 3.0806 -0.5693,4-1|H 3.0541 -0.2994 1.3429,5-1|H 3.2529 -1.6846 0.3238,5-1|H -2.3485 -1.9704 -0.983,0-1',
  '(3S)-3-ammonio-4-hydroxy-4-keto-butyrate|C4H7NO4|44367445|3d|16|15|O 2.0036 1.4797 -0.5897|O 2.7821 -0.3268 0.5395|O -2.9143 0.8221 0.6111|O -2.1286 -0.6939 -0.9061|N 0.4772 -1.7578 0.2119|C 0.4973 -0.3486 -0.291,4-1|C -0.5753 0.4304 0.4644,5-1|C 1.8756 0.2362 -0.0609,0-1,1-2,5-1|C -2.0175 0.1587 0.0209,2-1,3-2,6-1|H 0.3208 -0.4086 -1.3696,5-1|H -0.5033 0.2442 1.5438,6-1|H -0.4161 1.5079 0.3279,6-1|H -0.4361 -2.2028 0.05,4-1|H 0.6722 -1.8079 1.2211,4-1|H 1.1834 -2.3334 -0.2662,4-1|H 2.8965 1.8541 -0.432,0-1',
  '(3Z)-3,4-dichloro-1,1,2-trifluoro-buta-1,3-diene|C4HCl2F3|19784584|3d|10|9|Cl 1.0072 1.8445 2.0E-4|Cl 3.5518 -0.147 2.0E-4|F -0.5494 -1.8238 7.0E-4|F -2.857 -0.514 -2.0E-4|F -1.7116 1.5082 2.0E-4|C 0.8315 0.115 -3.0E-4,0-1|C -0.5028 -0.4675 -3.0E-4,2-1,5-1|C 1.9177 -0.6726 -5.0E-4,1-1,5-2|C -1.6874 0.1572 -1.0E-4,3-1,4-1,6-2|H 1.8722 -1.755 -8.0E-4,7-1',
  '(3Z)-3-amino-3-hydroximino-N-methyl-propionamide|C4H9N3O2|43155974|3d|18|17|O -0.9705 -0.7412 -1.0425|O 3.2134 -0.7772 -0.0126|N -2.4149 0.2433 0.4905|N 1.753 1.2548 -0.8125|N 1.9675 -0.6649 0.6115,1-1|C -0.0546 0.6215 0.7255|C -1.1716 -0.041 -0.0537,0-2,2-1,5-1|C 1.329 0.3699 0.1512,3-1,4-2,5-1|C -3.6513 -0.2653 -0.0576,2-1|H -0.0835 0.2495 1.7568,5-1|H -0.2382 1.7021 0.7541,5-1|H -2.4745 0.8512 1.3023,2-1|H -4.1749 0.5622 -0.5425,8-1|H -4.2597 -0.6467 0.7659,8-1|H -3.4657 -1.0608 -0.7831,8-1|H 1.1764 2.0309 -1.1198,3-1|H 2.6613 1.1511 -1.2518,3-1|H 3.5746 -1.5721 0.4148,1-1',
  '(3Z)-3-hydroximinobutyraldehyde|C4H7NO2|23223573|3d|14|13|O -1.9018 -0.1837 0.906|O 1.1846 -1.6965 -0.0055|N 1.4909 -0.3907 0.3806,1-1|C -0.4976 0.1044 -1.0435|C 0.6627 0.4634 -0.1384,2-2,3-1|C 0.8351 1.9198 0.2141,4-1|C -1.7739 -0.2166 -0.3133,0-2,3-1|H -0.7017 0.9522 -1.7061,3-1|H -0.2403 -0.7479 -1.6789,3-1|H -0.0646 2.2795 0.7204,5-1|H 0.9886 2.498 -0.701,5-1|H 1.6963 2.06 0.873,5-1|H -2.6269 -0.4879 -0.9588,6-1|H 1.8759 -2.2032 0.4528,1-1',
  '(4E)-4-hydroximino-3-keto-butyric acid|C4H5NO4|15273133|3d|14|13|O 3.1828 -1.0914 -0.0735|O -0.2434 1.437 0.1102|O 2.4644 1.061 -0.089|O -3.8166 -0.552 -0.0492|N -2.671 0.2133 -0.2787,3-1|C 0.8429 -0.7485 0.065|C -0.3108 0.2184 0.1186,1-2,5-1|C 2.2169 -0.1352 -0.0367,0-1,2-2,5-1|C -1.6653 -0.4026 0.2333,4-2,6-1|H 0.6977 -1.3906 -0.8104,5-1|H 0.8162 -1.3505 0.9797,5-1|H -1.7154 -1.367 0.7659,8-1|H 4.0802 -0.7014 -0.1435,0-1|H -4.5034 -0.0063 -0.4683,3-1',
  '(4E)-4-hydroximinobutyraldehyde|C4H7NO2|21226078|3d|14|13|O 2.9999 -0.6946 -0.0299|O -3.3878 0.1813 -0.0331|N -2.168 -0.3975 -0.3922,1-1|C 0.1788 -0.3893 0.2523|C 1.0824 0.8015 -0.0372,3-1|C -1.2507 0.0609 0.3921,2-2,3-1|C 2.5454 0.4377 -0.152,0-2,4-1|H 0.4716 -0.8656 1.1945,3-1|H 0.2576 -1.1395 -0.5422,3-1|H 0.9918 1.5516 0.7568,4-1|H 0.7863 1.2819 -0.9767,4-1|H -1.4733 0.7852 1.1963,5-1|H 3.2178 1.2873 -0.3626,6-1|H -3.9938 -0.2262 -0.6749,1-1',
  '(4E)-4-hydroximinobutyric acid|C4H7NO3|22992497|3d|15|14|O 3.0598 1.015 -0.1136|O 2.4568 -1.1734 -0.0702|O -3.7864 0.4048 -0.047|N -2.6358 -0.2982 -0.4125,2-1|C -0.3035 -0.5512 0.2292|C 0.739 0.5507 0.0716,4-1|C -1.6778 0.0425 0.3827,3-2,4-1|C 2.148 0.0097 -0.0402,0-1,1-2,5-1|H -0.285 -1.2324 -0.6286,4-1|H -0.0945 -1.1396 1.1296,4-1|H 0.5248 1.1369 -0.8294,5-1|H 0.7001 1.223 0.9368,5-1|H -1.8274 0.7605 1.2092,6-1|H 3.9758 0.6724 -0.1898,0-1|H -4.4302 0.0778 -0.698,2-1',
  '(C,N-dimethylcarbonimidoyl)urea|C4H9N3O|20709675|3d|17|16|O 1.5044 -1.3799 9.0E-4|N 0.531 0.752 3.0E-4|N -1.2378 -0.7832 -3.0E-4|N 2.8219 0.5018 -0.0014|C -0.8275 0.4386 6.0E-4,1-1,2-2|C -1.7221 1.655 3.0E-4,4-1|C 1.6019 -0.1545 5.0E-4,0-2,1-1,3-1|C -2.6719 -1.0298 -8.0E-4,2-1|H 0.7873 1.7356 3.0E-4,1-1|H -2.3592 1.6407 0.8891,5-1|H -1.1496 2.5864 0.0024,5-1|H -2.3558 1.6426 -0.8911,5-1|H -3.1515 -0.6233 -0.8968,7-1|H -3.1516 -0.6254 0.8961,7-1|H -2.8453 -2.1106 -0.0022,7-1|H 2.8844 1.5142 -0.0018,3-1|H 3.695 -0.0148 -0.0019,3-1',
  '(E)-(hydroxyamino)methylenecarbamic acid|C2H4N2O3|18670942|3d|11|10|O -2.6394 0.7629 -0.0303|O 2.1586 1.1483 0.0087|O 1.9194 -1.1013 -0.0228|N -2.1389 -0.518 0.0221,0-1|N 0.0728 0.3339 0.0153|C -0.7807 -0.6386 0.0087,3-1,4-2|C 1.4081 0.0127 -0.0016,1-1,2-2,4-1|H -0.474 -1.6986 -0.0073,5-1|H -2.7933 -1.2896 -0.0398,3-1|H -3.3464 0.7278 0.6361,0-1|H 3.1194 0.9505 -0.0030,1-1',
  '(E)-1,1,1,4-tetrafluorobut-2-ene|C4H4F4|21096847|3d|12|11|F 1.9696 1.2513 -0.0117|F 1.7008 -0.6008 1.1042|F 1.7432 -0.6376 -1.0739|F -2.8972 0.8263 -0.0066|C -0.1738 0.2841 -0.0057|C 1.2996 0.071 -0.0048,0-1,1-1,2-1,4-1|C -1.0818 -0.7019 -2.0E-4,4-2|C -2.5605 -0.4923 -0.0012,3-1,6-1|H -0.5103 1.3174 -0.0113,4-1|H -0.7395 -1.7338 0.0054,6-1|H -3.0057 -0.9527 -0.8878,7-1|H -3.0059 -0.9454 0.8891,7-1',
  '(E)-1,1,1-trichloro-4,4,4-trifluoro-but-2-ene|C4H2Cl3F3|18988558|3d|12|11|Cl 2.2885 -0.5988 -1.6352|Cl 2.8842 1.5 0.2928|Cl 2.4765 -1.2266 1.1885|F -2.9013 -1.0083 -0.2248|F -2.2814 0.4808 1.2396|F -2.2789 0.973 -0.8829|C 0.4705 0.3485 0.0937|C -0.5866 -0.4577 -0.0946,6-2|C 1.9346 0.0041 0.0163,0-1,1-1,2-1,6-1|C -2.0059 -0.015 0.0066,3-1,4-1,5-1,7-1|H 0.2299 1.3845 0.3358,6-1|H -0.4199 -1.5044 -0.334,7-1',
  '(E)-1,1,1-trichlorobut-2-ene|C4H5Cl3|13227604|3d|12|11|Cl 1.1242 1.7491 0.0044|Cl 1.6626 -0.7034 1.4536|Cl 1.6614 -0.6954 -1.458|C -0.5756 -0.4443 -7.0E-4|C 0.8681 -0.0165 0,0-1,1-1,2-1,3-1|C -1.6744 0.3276 0.0014,3-2|C -3.0661 -0.2171 -8.0E-4,5-1|H -0.7346 -1.5238 -0.0038,3-1|H -1.5965 1.4098 0.0044,5-1|H -3.0861 -1.3114 -0.0044,6-1|H -3.6022 0.1362 -0.887,6-1|H -3.6029 0.1306 0.8872,6-1',
  '(E)-1,1,4,4-tetrachlorobut-2-ene|C4H4Cl4|20567922|3d|12|11|Cl 2.8256 -1.4573 0.0893|Cl 2.8258 1.4573 0.0893|Cl -2.8258 1.4572 -0.0892|Cl -2.8256 -1.4573 -0.0892|C 0.5865 1.0E-4 0.326|C -0.5864 1.0E-4 -0.3261,4-2|C 1.9127 0 -0.3637,0-1,1-1,4-1|C -1.9128 0 0.3637,2-1,3-1,5-1|H 0.585 1.0E-4 1.4143,4-1|H -0.585 0 -1.4144,5-1|H 1.8138 0 -1.4532,6-1|H -1.8138 0 1.4531,7-1',
  '(E)-1,1,4-trichlorobut-2-ene|C4H5Cl3|6434331|3d|12|11|Cl 2.6805 1.2075 0.045|Cl 2.1621 -1.6581 0.1643|Cl -3.4068 -0.6438 -0.1054|C 0.2157 0.1819 0.3094|C -0.934 0.3614 -0.3585,3-2|C 1.5256 -0.0824 -0.3607,0-1,1-1,3-1|C -2.243 0.6335 0.3059,2-1,4-1|H 0.2062 0.2262 1.3967,3-1|H -0.9285 0.3273 -1.4455,4-1|H 1.4355 -0.1116 -1.4506,5-1|H -2.1599 0.6711 1.3962,6-1|H -2.6513 1.5865 -0.0427,6-1',
  '(E)-1,1,4-trifluorobut-2-ene|C4H5F3|19763108|3d|12|11|F -1.9607 -1.0862 -2.0E-4|F -2.1745 1.0366 0.4202|F 2.6804 0.748 -0.124|C -0.0571 0.3071 -0.2763|C 0.7836 -0.6556 0.128,3-2|C -1.5362 0.1466 -0.3853,0-1,1-1,3-1|C 2.2645 -0.4964 0.2374,2-1,4-1|H 0.3376 1.2819 -0.5502,3-1|H 0.388 -1.6303 0.4016,4-1|H -1.8698 0.3157 -1.4127,5-1|H 2.5869 -0.6683 1.2684,6-1|H 2.77 -1.2172 -0.4117,6-1',
  '(E)-1,1-dichlorobut-2-ene|C4H6Cl2|14527568|3d|12|11|Cl 1.8816 -1.457 -0.128|Cl 1.8808 1.4576 -0.1278|C -0.3658 -3.0E-4 -0.285|C -1.5143 -6.0E-4 0.4079,2-2|C 0.9845 0 0.3572,0-1,1-1,2-1|C -2.8667 4.0E-4 -0.2243,3-1|H -0.4062 4.0E-4 -1.3725,2-1|H 0.9241 -1.0E-4 1.4495,4-1|H -1.4861 -0.0011 1.4943,3-1|H -2.8142 0.0012 -1.3176,5-1|H -3.4245 0.8874 0.091,5-1|H -3.425 -0.8868 0.0896,5-1',
  '(E)-1,2,3,3-tetrachloro-1-fluoro-prop-1-ene|C3HCl4F|22399839|3d|9|8|Cl 2.1018 0.3284 -1.4632|Cl 2.1015 0.3302 1.4631|Cl 0.2415 -2.0559 6.0E-4|Cl -1.7456 1.8079 -6.0E-4|F -2.3757 -0.7519 3.0E-4|C 1.1127 0.5594 -2.0E-4,0-1,1-1|C -0.0894 -0.3454 3.0E-4,2-1,5-1|C -1.3468 0.1274 -2.0E-4,3-1,4-1,6-2|H 0.8561 1.6189 -9.0E-4,5-1',
  '(E)-1,2,3,4-tetrachlorobut-2-ene|C4H4Cl4|3032408|3d|12|11|Cl 0.4849 2.1238 0.3579|Cl -0.4835 -2.1187 0.3698|Cl 2.5387 -0.3808 -1.2322|Cl -2.5426 0.3647 -1.2329|C 0.5584 0.3816 0.433,0-1|C -0.5571 -0.376 0.4357,1-1,4-2|C 1.9641 -0.1457 0.434,2-1,4-1|C -1.9628 0.1511 0.4346,3-1,5-1|H 2.6535 0.5417 0.9356,6-1|H 2.0496 -1.1038 0.955,6-1|H -2.0475 1.1157 0.9436,7-1|H -2.6504 -0.5304 0.9469,7-1',
  '(E)-1,2,3,4-tetrafluorobut-1-ene|C4H4F4|21096870|3d|12|11|F -0.3068 -1.4294 0.7905|F -1.7757 -0.2397 -1.1951|F 0.4907 2.0297 0.1571|F 1.8041 -1.2196 -0.4227|C -0.5474 -0.0867 0.8015,0-1|C -1.8749 0.1513 0.1047,1-1,4-1|C 0.5685 0.6785 0.1603,2-1,4-1|C 1.6415 0.116 -0.3961,3-1,6-2|H -0.6256 0.2132 1.8515,4-1|H -2.1662 1.2058 0.1208,5-1|H -2.666 -0.4479 0.5642,5-1|H 2.4682 0.6291 -0.8627,7-1',
  '(E)-1,2,3,4-tetrafluorobut-2-ene|C4H4F4|21096871|3d|12|11|F -0.4822 1.7083 0.0016|F 0.4822 -1.7081 -8.0E-4|F 2.4877 -0.3313 8.0E-4|F -2.4879 0.3309 -0.0023|C 0.298 0.6014 3.0E-4,0-1|C -0.298 -0.6011 1.0E-4,1-1,4-2|C 1.7749 0.8272 -0.0018,2-1,4-1|C -1.7747 -0.8273 0.0020,3-1,5-1|H 2.0653 1.3932 -0.8916,6-1|H 2.067 1.398 0.8843,6-1|H -2.0654 -1.3924 0.8922,7-1|H -2.0663 -1.3991 -0.8836,7-1',
  '(E)-1,2,3-trichloro-1,3,3-trifluoro-prop-1-ene|C3Cl3F3|19746897|3d|9|8|Cl -1.7233 0.4842 -1.5371|Cl 0.1667 -2.2592 -0.0514|Cl 1.5291 1.8655 0.0033|F -2.026 -0.6135 0.7513|F -1.0391 1.3152 0.7935|F 2.558 -0.5597 -0.0723|C -1.1053 0.1469 0.0961,0-1,3-1,4-1|C 0.237 -0.5219 0.0264,1-1,6-1|C 1.403 0.1425 -0.0099,2-1,5-1,7-2',
  '(E)-1,2,3-trifluoroprop-1-ene|C3H3F3|17859654|3d|9|8|F -1.4356 1.1162 -3.0E-4|F 2.0152 0.0764 -1.0E-4|F -1.2465 -1.331 2.0E-4|C -0.0878 1.3056 3.0E-4,0-1|C 0.6636 0.0182 0,1-1,3-1|C 0.0912 -1.1855 -1.0E-4,2-1,4-2|H 0.1657 1.8902 0.8891,3-1|H 0.1662 1.8909 -0.8879,3-1|H 0.5971 -2.1386 -2.0E-4,5-1',
  '(E)-1,2-dichloro-1,3,3,4-tetrafluoro-but-1-ene|C4H2Cl2F4|22011456|3d|12|11|Cl 0.8575 -2.2396 0.1899|Cl 1.4757 2.0528 -0.0562|F -1.4781 -1.0689 -0.957|F -0.8521 1.0066 -1.0258|F -2.8235 0.5441 0.7003|F 2.8991 -0.1354 0.3049|C -0.798 -0.1167 -0.256,2-1,3-1|C -1.5633 0.1438 1.0285,4-1,6-1|C 0.6305 -0.5264 -0.0098,0-1,6-1|C 1.6522 0.3396 0.0814,1-1,5-1,8-2|H -1.112 0.9443 1.6215,7-1|H -1.6547 -0.7582 1.6403,7-1',
  '(E)-1,2-dichloro-1,3,3-trifluoro-prop-1-ene|C3HCl2F3|19076060|3d|9|8|Cl -0.3773 2.0163 -0.0068|Cl 1.7695 -1.7606 0.0082|F -1.9647 -0.3863 -1.0776|F -1.9326 -0.3478 1.0931|F 2.3097 0.8191 -0.0080|C -1.1551 -0.5749 -6.0E-4,2-1,3-1|C 0.0386 0.3287 -0.0057,0-1,5-1|C 1.3118 -0.0944 -0.0027,1-1,4-1,6-2|H -0.9024 -1.6362 0.0145,5-1',
  '(E)-1,2-dichloro-4,4,4-trifluoro-but-1-ene|C4H3Cl2F3|22289963|3d|12|11|Cl 1.1147 2.3018 -0.0963|Cl 2.2246 -1.8543 0.0191|F -2.4224 -0.5568 0.672|F -0.9907 -1.1703 -0.8611|F -1.6187 0.9115 -0.722|C -0.1612 0.1192 0.9495|C -1.3087 -0.1855 0.0061,2-1,3-1,4-1,5-1|C 1.0724 0.5944 0.2317,0-1,5-1|C 2.0899 -0.1601 -0.1992,1-1,7-2|H 0.0587 -0.7778 1.5397,5-1|H -0.4809 0.8727 1.68,5-1|H 2.9484 0.2349 -0.7282,8-1',
  '(E)-1,2-difluorobut-2-ene|C4H6F2|15685777|3d|12|11|F -1.2215 1.5233 -0.1456|F -0.5859 -1.7936 -0.3833|C -0.3347 0.5228 0.0678,0-1|C 0.9699 0.7742 -0.1146,2-2|C -0.8858 -0.7973 0.4938,1-1,2-1|C 2.0581 -0.2294 0.082,3-1|H 1.2692 1.7704 -0.4286,3-1|H -0.5117 -1.083 1.4819,4-1|H -1.9767 -0.7396 0.556,4-1|H 2.5889 -0.3861 -0.8623,5-1|H 1.7067 -1.2017 0.4359,5-1|H 2.777 0.1499 0.8153,5-1',
  '(E)-1,2-diisocyanatoethylene|C4H2N2O2|15664136|3d|10|9|O -3.7751 0.3824 7.0E-4|O 3.7751 -0.3823 7.0E-4|N -1.6832 -0.689 -3.0E-4|N 1.6831 0.689 -3.0E-4|C -0.6408 0.19 -6.0E-4,2-1|C 0.6408 -0.19 -5.0E-4,3-1,4-2|C -2.7249 -0.1488 1.0E-4,0-2,2-2|C 2.725 0.1488 1.0E-4,1-2,3-2|H -0.8545 1.2604 -8.0E-4,4-1|H 0.8545 -1.2604 -2.0E-4,5-1',
  '(E)-1,2-dinitroethylene|C2H2N2O4|12279934|3d|10|9|O 2.7144 -0.8284 0|O -2.7143 0.8285 0|O 1.9664 1.2432 5.0E-4|O -1.9666 -1.2432 5.0E-4|N 1.8024 0.0132 -1.0E-4,0-1,2-2|N -1.8024 -0.0131 -2.0E-4,1-1,3-2|C 0.4692 -0.4683 -3.0E-4,4-1|C -0.4691 0.4681 -4.0E-4,5-1,6-2|H 0.4039 -1.5463 -3.0E-4,6-1|H -0.4038 1.5461 -5.0E-4,7-1',
  '(E)-1,3,3,3-tetrachloroprop-1-ene|C3H2Cl4|14402303|3d|9|8|Cl 1.2178 -1.4121 1.0106|Cl 2.0625 -0.0564 -1.4097|Cl 1.2024 1.4969 0.8833|Cl -3.2227 -0.0177 -0.2904|C 0.9046 -0.0030 -0.0529,0-1,1-1,2-1|C -0.543 -0.0286 -0.4653,4-1|C -1.6216 0.0208 0.3244,3-1,5-2|H -0.719 -0.096 -1.539,5-1|H -1.5923 0.0876 1.4034,6-1',
  '(E)-1,3,3,4-tetrafluorobut-1-ene|C4H4F4|21096876|3d|12|11|F 0.9664 1.2696 0.7665|F 0.5482 0.5774 -1.2538|F 2.6725 -0.5925 -0.1077|F -3.209 -0.3427 0.1163|C 0.4875 0.2119 0.0562,0-1,1-1|C 1.4173 -0.9662 0.2661,2-1,4-1|C -0.9124 -0.098 0.4835,4-1|C -1.9704 -0.0594 -0.327,3-1,6-2|H 1.4657 -1.2668 1.3168,5-1|H 1.1328 -1.8246 -0.3494,5-1|H -1.068 -0.359 1.5269,6-1|H -1.976 0.1863 -1.3781,7-1',
  '(E)-1,3,3-trichloro-1,2,3-trifluoro-prop-1-ene|C3Cl3F3|19746901|3d|9|8|Cl 1.6023 0.6459 -1.5952|Cl 2.3072 -0.8462 0.8049|Cl -1.6015 1.7519 0.1745|F 0.985 1.3409 0.7854|F -0.1691 -1.8879 -0.1517|F -2.5492 -0.7096 -0.0577|C 1.0789 0.1997 0.0486,0-1,1-1,3-1|C -0.2235 -0.538 -0.0275,4-1,6-1|C -1.4301 0.0432 0.0186,2-1,5-1,7-2',
  '(E)-1,3,3-trichloro-1-fluoro-but-1-ene|C4H4Cl3F|18671002|3d|12|11|Cl -1.9662 -0.6393 -1.4557|Cl -1.9655 -0.6408 1.4555|Cl 2.9423 -0.8962 -1.0E-4|F 1.534 1.3438 5.0E-4|C -1.0999 -0.0269 0,0-1,1-1|C -1.1916 1.4986 7.0E-4,4-1|C 0.2823 -0.6355 -5.0E-4,4-1|C 1.4647 -0.0037 -4.0E-4,2-1,3-1,6-2|H -2.2345 1.8385 0.0010,5-1|H -0.7112 1.9312 -0.8848,5-1|H -0.7109 1.9304 0.8864,5-1|H 0.3014 -1.7268 -9.0E-4,6-1',
  '(E)-1,3,3-trichloro-3-fluoro-prop-1-ene|C3H2Cl3F|17782187|3d|9|8|Cl -1.7318 1.4562 -0.5436|Cl -1.7319 -1.4566 -0.5426|Cl 3.1962 1.0E-4 -0.2543|F -0.9477 8.0E-4 1.4078|C -0.8929 0 0.0466,0-1,1-1,3-1|C 0.5178 -5.0E-4 -0.4556,4-1|C 1.5903 0 0.3416,2-1,5-2|H 0.6621 -0.0010 -1.5348,5-1|H 1.5507 6.0E-4 1.4225,6-1',
  '(E)-1,3,3-trifluorobut-1-ene|C4H5F3|21096877|3d|12|11|F 1.4987 0.6354 1.0659|F 0.9575 0.8649 -1.0263|F -2.8569 -0.1375 0.1141|C 0.8772 0.0081 0.0292,0-1,1-1|C 1.6667 -1.2412 -0.3132,3-1|C -0.5408 -0.3009 0.392,3-1|C -1.6023 0.1713 -0.2618,2-1,5-2|H 2.699 -0.9733 -0.5619,4-1|H 1.2416 -1.7555 -1.1813,4-1|H 1.7018 -1.9362 0.5322,4-1|H -0.7055 -0.9441 1.2524,5-1|H -1.5993 0.82 -1.1245,6-1',
  '(E)-1,3,4,4-tetrachlorobut-1-ene|C4H4Cl4|13402830|3d|12|11|Cl 0.7889 -2.3024 0.2881|Cl 1.2985 2.0179 0.695|Cl 2.1571 0.2269 -1.4327|Cl -3.4142 0.4676 -0.5379|C 0.3973 -0.5712 0.5734,0-1|C 1.6206 0.311 0.2691,1-1,2-1,4-1|C -0.8422 -0.2355 -0.2139,4-1|C -2.0061 0.0857 0.3589,3-1,6-2|H 0.1842 -0.5055 1.6473,4-1|H 2.4717 -0.0033 0.8815,5-1|H -0.7763 -0.2673 -1.2991,6-1|H -2.1675 0.139 1.4272,7-1',
  '(E)-1,3,4,4-tetrafluorobut-1-ene|C4H4F4|19083437|3d|12|11|F -0.4487 1.3206 -0.7182|F -1.2426 -1.2869 -0.6687|F -2.6557 0.1279 0.1917|F 3.1941 -0.4281 -0.0154|C -0.3733 0.6002 0.4385,0-1|C -1.4509 -0.4639 0.389,1-1,2-1,4-1|C 0.9886 0.0068 0.6287,4-1|C 1.9885 0.1232 -0.2457,3-1,6-2|H -0.584 1.3001 1.2535,4-1|H -1.4992 -1.0664 1.3008,5-1|H 1.1659 -0.5446 1.5484,6-1|H 1.9673 0.64 -1.1931,7-1',
  '(E)-1,3,4-trichlorobut-1-ene|C4H5Cl3|12709006|3d|12|11|Cl -1.2684 2.183 -0.0486|Cl -1.464 -2.1576 0.0688|Cl 3.1899 -0.2967 -0.2376|C -0.7983 0.489 0.3099,0-1|C -1.8649 -0.4494 -0.2523,1-1,3-1|C 0.5611 0.2513 -0.2869,3-1|C 1.6445 -0.0196 0.4468,2-1,5-2|H -0.7689 0.4043 1.4022,3-1|H -1.9698 -0.3422 -1.3375,4-1|H -2.8401 -0.2546 0.2057,4-1|H 0.6463 0.3017 -1.3706,5-1|H 1.6495 -0.091 1.5262,6-1',
  '(E)-1,3,4-trifluorobut-1-ene|C4H5F3|22323154|3d|12|11|F -0.821 -1.3863 -0.636|F -1.6223 1.2498 -0.5889|F 2.7928 0.4831 -0.0907|C -0.7294 -0.6323 0.4972,0-1|C -1.8422 0.3996 0.4509,1-1,3-1|C 0.6214 0.0023 0.6323,3-1|C 1.6006 -0.1162 -0.2648,2-1,5-2|H -0.892 -1.3096 1.342,3-1|H -1.8896 0.9935 1.3686,4-1|H -2.8101 -0.0799 0.2808,4-1|H 0.806 0.5917 1.5267,5-1|H 1.569 -0.6657 -1.1933,6-1',
  '(E)-1,3-diaminoprop-1-en-2-ol|C3H8N2O|20406875|3d|14|13|O 0.6162 1.6663 -0.0173|N 1.9806 -0.8944 -0.3871|N -2.0989 -0.8268 -0.0585|C 0.8618 -0.6839 0.527,1-1|C -0.024 0.4464 0.0874,0-1,3-1|C -1.3357 0.2925 -0.1516,2-1,4-2|H 0.3255 -1.6298 0.643,3-1|H 1.2661 -0.4362 1.5158,3-1|H -1.9337 1.1453 -0.4568,5-1|H 1.6321 -1.2698 -1.2688,1-1|H 2.5968 -1.6106 -0.0039,1-1|H -3.0871 -0.7711 -0.2717,2-1|H -1.697 -1.7121 0.218,2-1|H -0.0401 2.3288 -0.294,0-1',
  '(E)-1,3-dichloro-1,2-difluoro-prop-1-ene|C3H2Cl2F2|21459228|3d|9|8|Cl 2.4157 0.5664 0.7173|Cl -1.0338 1.9077 -0.195|F 0.1161 -1.8457 -0.0648|F -2.0895 -0.4407 0.4329|C 1.4228 0.114 -0.6844,0-1|C 0.1429 -0.5003 -0.2228,2-1,4-1|C -0.9741 0.1985 0.0169,1-1,3-1,5-2|H 1.2903 0.995 -1.3179,4-1|H 1.9893 -0.6182 -1.2684,4-1',
  '(E)-1,3-dichloro-1,3-difluoro-but-1-ene|C4H4Cl2F2|11205940|3d|12|11|Cl 2.0165 -0.7762 -1.2796|Cl -2.9294 -0.8361 0.0732|F 1.0384 1.2951 -0.1421|F -1.4167 1.3212 -0.2203|C 1.1041 -0.0494 0.0752,0-1,2-1|C 1.8654 -0.2665 1.3756,4-1|C -0.2612 -0.6752 0.1285,4-1|C -1.417 -0.0129 -0.0103,1-1,3-1,6-2|H 2.853 0.2062 1.3307,5-1|H 1.3348 0.1999 2.2137,5-1|H 1.9991 -1.3293 1.6059,5-1|H -0.2909 -1.7503 0.3011,6-1',
  '(E)-1,3-dichloro-3,3-difluoro-prop-1-ene|C3H2Cl2F2|18410397|3d|9|8|Cl -1.8307 1.4302 0.1502|Cl 3.1761 0.1986 -0.1352|F -1.0036 -0.7938 1.1142|F -1.4974 -0.8341 -1.0021|C -0.9104 -0.0756 -0.0375,0-1,2-1,3-1|C 0.5043 0.2305 -0.4044,4-1|C 1.5615 -0.1558 0.3149,1-1,5-2|H 0.6611 0.7854 -1.327,5-1|H 1.5034 -0.718 1.237,6-1',
  '(E)-1,3-dichloroprop-1-en-2-ol|C3H4Cl2O|23039320|3d|10|9|Cl -1.6265 -1.4975 -0.4739|Cl 2.1397 -0.9208 0.0195|O -0.8056 1.7691 -0.1566|C -0.8479 -0.474 0.7528,0-1|C -0.074 0.6258 0.0995,2-1,3-1|C 1.2143 0.4975 -0.2413,1-1,4-2|H -1.6385 -0.058 1.3865,3-1|H -0.2377 -1.1148 1.3954,3-1|H 1.7882 1.276 -0.7266,5-1|H -0.217 2.411 -0.5903,2-1',
  '(E)-1,3-difluoroprop-1-ene|C3H4F2|18413637|3d|9|8|F 1.814 0.7547 -1.0E-4|F -2.25 0.1454 -1.0E-4|C 1.4195 -0.5481 0,0-1|C -0.0654 -0.6883 -1.0E-4,2-1|C -0.9181 0.3364 2.0E-4,1-1,3-2|H 1.844 -1.0241 0.8886,2-1|H 1.8442 -1.0243 -0.8884,2-1|H -0.465 -1.6986 -5.0E-4,3-1|H -0.6721 1.3875 6.0E-4,4-1',
  '(E)-1,3-dihydroperoxyprop-1-ene|C3H6O4|20195326|3d|13|12|O -2.1921 -0.1469 -0.5227|O 2.3725 -0.4397 -0.2084|O -3.4372 0.44 -0.0568,0-1|O 3.3395 0.6343 -0.0916,1-1|C -1.2856 -0.0064 0.5622,0-1|C 0.031 -0.5883 0.1664,4-1|C 1.172 0.1069 0.1508,1-1,5-2|H -1.6753 -0.5495 1.4304,4-1|H -1.1956 1.0542 0.8242,4-1|H 0.0468 -1.6383 -0.1147,5-1|H 1.2142 1.1526 0.4241,6-1|H -3.3201 1.2935 -0.5081,2-1|H 3.7219 0.3361 0.7517,3-1',
  '(E)-1,3-dinitrosoprop-1-ene|C3H4N2O2|23083304|3d|11|10|O 2.9061 0.9067 -0.0517|O -3.1627 0.5842 -0.1421|N 2.3444 -0.092 0.4076,0-2|N -2.2705 -0.0928 0.3775,1-2|C 1.3053 -0.6181 -0.5138,2-1|C -0.0203 -0.6783 0.1734,4-1|C -1.1023 -0.0097 -0.251,3-1,5-2|H 1.2766 -0.0044 -1.421,4-1|H 1.6229 -1.627 -0.7955,4-1|H -0.0883 -1.3195 1.0514,5-1|H -1.0233 0.6202 -1.1344,6-1',
  '(E)-1,4,4,4-tetrafluorobut-1-ene|C4H4F4|21096879|3d|12|11|F -2.4643 0.5441 -0.4637|F -1.1074 -1.1334 -0.7726|F -1.5507 -0.4404 1.2529|F 3.3227 -0.3725 0.0954|C -0.1719 0.9366 -0.0976|C -1.3284 -0.0371 -0.0162,0-1,1-1,2-1,4-1|C 1.1079 0.3224 0.3824,4-1|C 2.1919 0.1802 -0.3807,3-1,6-2|H -0.3928 1.8151 0.5191,4-1|H -0.0713 1.2896 -1.1307,4-1|H 1.1486 -0.0128 1.4152,6-1|H 2.3001 0.4691 -1.4152,7-1',
  '(E)-1,4,4-trifluorobut-1-ene|C4H5F3|18380956|3d|12|11|F 1.459 1.3206 -0.1057|F 1.9704 -0.5134 0.9587|F -2.9212 0.2569 0.5088|C 0.4404 -0.6808 -0.8323|C 1.677 -0.0078 -0.2643,0-1,1-1,3-1|C -0.753 -0.4958 0.058,3-1|C -1.8725 0.1202 -0.3231,2-1,5-2|H 0.6265 -1.7555 -0.9365,3-1|H 0.2376 -0.2767 -1.8308,3-1|H 2.5456 -0.1439 -0.9145,4-1|H -0.6968 -0.9006 1.0648,5-1|H -2.0736 0.5639 -1.2865,6-1',
  '(E)-1,4-dichlorobut-1-ene|C4H6Cl2|5366899|3d|12|11|Cl 2.0251 1.4009 0.1148|Cl -2.9338 0.5527 -0.219|C 0.8108 -1.0509 0.2591|C 2.0431 -0.3348 -0.2848,0-1,2-1|C -0.4716 -0.5154 -0.3111,2-1|C -1.4737 -0.0525 0.441,1-1,4-2|H 0.8052 -0.9925 1.3547,2-1|H 0.8812 -2.1147 0.0027,2-1|H 2.9531 -0.7634 0.1456,3-1|H 2.1048 -0.4228 -1.3743,3-1|H -0.571 -0.5301 -1.3939,4-1|H -1.4579 -0.0107 1.5218,5-1',
  '(E)-1,4-difluorobut-1-ene|C4H6F2|21850390|3d|12|11|F -2.2257 0.9129 -0.1395|F 2.703 0.5313 0.0974|C -0.7312 -0.8959 -0.277|C -1.8696 -0.2407 0.4869,0-1,2-1|C 0.469 5.0E-4 -0.3474,2-1|C 1.6544 -0.308 0.1795,1-1,4-2|H -1.0572 -1.1052 -1.3023,2-1|H -0.4812 -1.8549 0.1911,2-1|H -2.7473 -0.8929 0.5128,3-1|H -1.583 0.0062 1.514,3-1|H 0.3584 0.9506 -0.8629,4-1|H 1.9124 -1.2097 0.7141,5-1',
  '(E)-1,4-difluorobut-2-ene|C4H6F2|6433179|3d|12|11|F -2.4268 -0.5769 0.0013|F 2.4268 0.5769 0.0013|C -0.3502 0.5716 -5.0E-4|C 0.3502 -0.5716 -7.0E-4,2-2|C -1.8416 0.6516 -8.0E-4,0-1,2-1|C 1.8416 -0.6516 -6.0E-4,1-1,3-1|H 0.1774 1.5218 -2.0E-4,2-1|H -0.1774 -1.5218 -0.0011,3-1|H -2.1902 1.1844 -0.89,4-1|H -2.1903 1.1872 0.8868,4-1|H 2.1905 -1.1846 -0.8898,5-1|H 2.1901 -1.187 0.8872,5-1',
  '(E)-1,4-dinitrobut-2-ene|C4H6N2O4|6441075|3d|16|15|O 2.3063 -1.3056 0.8204|O -2.3061 -1.3056 -0.8204|O 3.3065 -0.3115 -0.8725|O -3.3064 -0.3116 0.8725|N 2.5514 -0.3093 0.1164,0-1,2-2|N -2.5513 -0.3093 -0.1164,1-1,3-2|C 1.8862 0.9563 0.4629,4-1|C -1.8863 0.9562 -0.4629,5-1|C 0.6031 0.9703 -0.2939,6-1|C -0.6033 0.9703 0.2938,7-1,8-2|H 1.757 0.9816 1.5493,6-1|H 2.5385 1.7809 0.161,6-1|H -1.7571 0.9816 -1.5493,7-1|H -2.5386 1.7809 -0.1609,7-1|H 0.6621 0.9785 -1.3803,8-1|H -0.6623 0.9785 1.3802,9-1',
  '(E)-1-(acetoxyamino)-2-diazonio-ethenolate|C4H5N3O3|22253740|3d|15|14|O 0.6943 -0.0688 -0.3224|O 2.3568 1.3604 0.4184|O -2.0934 1.9753 -0.0534|N -0.1817 0.9901 -0.1536,0-1|N -1.2858 -1.5902 0.1065|N -0.6777 -2.4816 0.113,4-3|C 1.9736 0.2713 0.012,0-1,1-2|C 2.8724 -0.9109 -0.1908,6-1|C -1.5491 0.8383 -0.028,2-1,3-1|C -2.1095 -0.3838 0.0983,4-1,8-2|H 0.173 1.9209 -0.3471,3-1|H 2.5747 -1.7218 0.4786,7-1|H 3.903 -0.6268 0.0405,7-1|H 2.8287 -1.236 -1.2334,7-1|H -3.1841 -0.5044 0.1979,9-1',
  '(E)-1-aminoethylidenecarbamic acid|C3H6N2O2|20508444|3d|13|12|O 1.6225 0.3813 1.1383|O 1.8288 -0.4551 -0.9527|N -2.4598 0.4628 -0.1497|N -0.0652 0.7442 -0.2836|C -1.1472 0.0679 -0.0409,2-1,3-2|C -0.9465 -1.3628 0.414,4-1|C 1.1673 0.1616 -0.1255,0-1,1-2,3-1|H -0.3947 -1.393 1.358,5-1|H -1.9103 -1.8542 0.5819,5-1|H -0.4144 -1.9373 -0.3501,5-1|H -3.2329 -0.158 0.0649,2-1|H -2.6953 1.402 -0.4521,2-1|H 2.5075 -0.017 1.2814,0-1',
  '(E)-1-aminooxybut-2-en-2-ol|C4H9NO2|17895526|3d|16|15|O -1.6242 -0.0178 0.4286|O 0.4402 -1.9206 0.0048|N -2.7882 0.7274 -0.0241,0-1|C -0.5867 0.1944 -0.5201,0-1|C 0.6363 -0.5588 -0.0905,1-1,3-1|C 1.8075 0.0581 0.1511,4-2|C 2.1152 1.5173 0.0501,5-1|H -0.8974 -0.2049 -1.4952,3-1|H -0.4143 1.2656 -0.6519,3-1|H 2.6541 -0.5644 0.4363,5-1|H 2.6193 1.7306 -0.897,6-1|H 2.7952 1.7965 0.8624,6-1|H 1.2411 2.1638 0.1442,6-1|H 1.2812 -2.3252 0.2793,1-1|H -2.8839 0.4461 -0.9981,2-1|H -2.4584 1.6905 0.0054,2-1',
  '(E)-1-aminoprop-1-en-1-ol|C3H7NO|22948772|3d|12|11|O 1.6301 0.7746 -2.0E-4|N 0.6895 -1.3412 -1.0E-4|C -0.7268 0.6121 2.0E-4|C 0.4745 0.0051 3.0E-4,0-1,1-1,2-2|C -2.0672 -0.0506 -2.0E-4,2-1|H -0.7488 1.7005 1.0E-4,2-1|H -2.6302 0.2585 -0.8864,4-1|H -2.0135 -1.1417 -2.0E-4,4-1|H -2.6306 0.2584 0.8859,4-1|H -0.0864 -1.9897 2.0E-4,1-1|H 1.6364 -1.6978 1.0E-4,1-1|H 2.3762 0.1511 -6.0E-4,0-1',
  '(E)-1-aminoprop-2-enylidenecarbamic acid|C4H6N2O2|20508451|3d|14|13|O 1.77 0.4252 1.1943|O 2.0535 0.2672 -1.0454|N -1.9121 -1.4438 0.0459|N 0.4406 -0.9905 0.081|C -0.8111 -0.6153 -0.0389,2-1,3-2|C -0.9695 0.8566 -0.299,4-1|C 1.4547 -0.0729 -0.0318,0-1,1-2,3-1|C -2.0262 1.5735 0.094,5-2|H -0.2074 1.3886 -0.8585,5-1|H -2.8583 -1.1003 -0.0791,2-1|H -1.8011 -2.4372 0.2191,2-1|H -2.0857 2.6319 -0.1372,7-1|H -2.8439 1.1358 0.6553,7-1|H 2.502 1.0764 1.1461,0-1',
  '(E)-1-aminoprop-2-ynylideneurea|C4H5N3O|20742494|3d|13|12|O 1.8549 0.0808 1.0668|N 0.1176 -1.108 0.0649|N -2.3228 -0.9952 0.0065|N 1.7253 -0.0843 -1.199|C -1.037 -0.5361 0.0237,1-2,2-1|C 1.263 -0.3427 0.0744,0-2,1-1,3-1|C -0.8686 0.8962 -0.0061,4-1|C -0.7324 2.0892 -0.0312,6-3|H -3.1205 -0.3687 -0.0259,2-1|H -2.5213 -1.9897 0.0275,2-1|H 1.2433 -0.4372 -2.0188,3-1|H 2.5631 0.4665 -1.354,3-1|H -0.6104 3.1468 -0.0535,7-1',
  '(E)-1-aminopropylidenecarbamic acid|C4H8N2O2|20508445|3d|16|15|O -1.9109 0.6092 -0.9773|O -1.7961 -0.8063 0.7835|N 2.1527 1.1831 0.2621|N -0.2355 0.907 0.4764|C 0.9936 -0.6915 -0.8126|C 0.9413 0.57 0.0396,2-1,3-2,4-1|C 1.1877 -1.9154 0.0643,4-1|C -1.3327 0.1441 0.164,0-1,1-2,3-1|H 1.8549 -0.61 -1.4883,4-1|H 0.1284 -0.8103 -1.469,4-1|H 0.3754 -2.0533 0.7814,6-1|H 1.25 -2.8164 -0.5542,6-1|H 2.1174 -1.8381 0.6386,6-1|H 3.0194 0.8182 -0.1186,2-1|H 2.2142 2.023 0.8274,2-1|H -2.7051 0.088 -1.2219,0-1',
  '(E)-1-azidobut-2-en-1-one|C4H5N3O|23443326|3d|13|12|O -0.293 -1.3886 2.0E-4|N -1.1254 0.7931 2.0E-4|N -2.2857 0.3394 0,1-2|N -3.3532 -0.0636 -2.0E-4,2-2|C 2.311 -0.2779 -1.0E-4|C 1.1998 0.4702 2.0E-4,4-2|C 3.689 0.2987 -1.0E-4,4-1|C -0.1425 -0.1712 -1.0E-4,0-2,1-1,5-1|H 2.2486 -1.3627 -4.0E-4,4-1|H 1.252 1.554 4.0E-4,5-1|H 4.2336 -0.0386 -0.8874,6-1|H 4.2338 -0.0388 0.8869,6-1|H 3.6815 1.3933 1.0E-4,6-1',
  '(E)-1-azidobut-2-ene|C4H7N3|10877061|3d|14|13|N -1.1335 0.5054 -0.1201|N -2.3226 0.1814 0.0524,0-2|N -3.4143 -0.1087 0.2105,1-2|C -0.1732 -0.5973 -0.1734,0-1|C 1.1944 -0.0568 -0.4456,3-1|C 2.2409 -0.2287 0.3749,4-2|C 3.6082 0.3049 0.1015,5-1|H -0.1968 -1.1586 0.7687,3-1|H -0.4416 -1.2907 -0.9799,3-1|H 1.3288 0.4943 -1.3733,4-1|H 2.1126 -0.784 1.3002,5-1|H 3.6589 0.8521 -0.8452,6-1|H 3.9104 0.984 0.9045,6-1|H 4.3276 -0.5185 0.0583,6-1',
  '(E)-1-chloro-1,2,3,3-tetrafluoro-prop-1-ene|C3HClF4|18780215|3d|9|8|Cl -1.5545 1.7305 -0.2854|F 1.428 1.309 0.6407|F 2.3228 -0.4487 -0.2733|F 0.1539 -1.7787 0.139|F -2.3077 -0.7647 0.1846|C 1.2237 0.3514 -0.3017,1-1,2-1|C -0.0121 -0.4494 -0.0646,3-1,5-1|C -1.254 0.0506 -0.0393,0-1,4-1,6-2|H 1.2018 0.8336 -1.2835,5-1',
  '(E)-1-chloro-1,2,3-trifluoro-prop-1-ene|C3H2ClF3|21459277|3d|9|8|Cl 0.6662 1.9699 0.2018|F -2.0761 0.6384 -0.5147|F 0.0986 -1.9087 -0.0199|F 2.1234 -0.1948 -0.2501|C -1.5526 -0.1895 0.4293,1-1|C -0.1424 -0.5843 0.1355,2-1,4-1|C 0.8831 0.269 0.0181,0-1,3-1,5-2|H -1.6306 0.3056 1.4025,4-1|H -2.1855 -1.0817 0.4617,4-1',
  '(E)-1-chloro-1,3,3-trifluoro-but-1-ene|C4H4ClF3|18671006|3d|12|11|Cl 2.9255 0.7916 -0.0092|F -1.7805 0.4417 -1.1725|F -1.0971 -1.2594 -0.0075|F 1.3658 -1.35 0.0914|C -1.121 0.1016 -0.0304,1-1,2-1|C -1.9422 0.5806 1.1524,4-1|C 0.2542 0.6957 -0.0384,4-1|C 1.3954 -0.0019 0.0143,0-1,3-1,6-2|H -2.9424 0.1361 1.116,5-1|H -2.0651 1.6685 1.1398,5-1|H -1.4839 0.2834 2.1013,5-1|H 0.2992 1.7811 -0.1055,6-1',
  '(E)-1-chloro-1-fluoro-prop-1-ene|C3H4ClF|21651572|3d|9|8|Cl -1.9999 0.6329 1.0E-4|F -0.3138 -1.4152 -1.0E-4|C 2.0667 0.1574 2.0E-4|C 0.6732 0.6939 -2.0E-4,2-1|C -0.4262 -0.069 0,0-1,1-1,3-2|H 2.6012 0.5114 0.8871,2-1|H 2.0939 -0.9366 6.0E-4,2-1|H 2.6014 0.5107 -0.8868,2-1|H 0.5785 1.7772 -3.0E-4,3-1',
  '(E)-1-chloro-2,3-difluoro-but-2-ene|C4H5ClF2|10510867|3d|12|11|Cl -2.6532 -0.2307 -0.626|F -0.3156 1.6417 0.1929|F 1.2016 -1.5629 0.0183|C -0.1663 0.2961 0.225,1-1|C 1.0474 -0.2185 -0.0235,2-1,3-2|C -1.3671 -0.5234 0.5637,0-1,3-1|C 2.2532 0.5976 -0.3503,4-1|H -1.7495 -0.2378 1.5479,5-1|H -1.1594 -1.5971 0.5725,5-1|H 2.6398 0.3105 -1.3328,6-1|H 2.0425 1.6711 -0.3682,6-1|H 3.0358 0.4166 0.3928,6-1',
  '(E)-1-chloro-3,3-difluoro-but-1-ene|C4H5ClF2|21459265|3d|12|11|Cl -3.169 0.1507 -0.1173|F 1.5432 -0.5614 -1.1118|F 1.0353 -0.9153 0.9713|C 0.9284 -0.0020 -0.0333,1-1,2-1|C 1.7061 1.2375 0.3679,3-1|C -0.4994 0.308 -0.3606,3-1|C -1.5446 -0.2175 0.2839,0-1,5-2|H 2.7451 0.9706 0.588,4-1|H 1.286 1.6967 1.2687,4-1|H 1.7205 1.9788 -0.4379,4-1|H -0.6692 0.997 -1.1849,5-1|H -1.4699 -0.9131 1.1087,6-1',
  '(E)-1-chloro-3,4,4-trifluoro-but-1-ene|C4H4ClF3|22027025|3d|12|11|Cl 3.5075 0.456 -0.0084|F -0.5273 -1.3271 -0.7145|F -2.7012 -0.0755 0.1944|F -1.2537 1.3006 -0.6718|C -0.4311 -0.6047 0.4395,1-1|C -1.4814 0.4861 0.3884,2-1,3-1,4-1|C 0.9466 -0.044 0.6263,4-1|C 1.9405 -0.1914 -0.2538,0-1,6-2|H -0.6576 -1.2963 1.2573,4-1|H -1.5131 1.0923 1.2986,5-1|H 1.1249 0.5041 1.5488,6-1|H 1.8551 -0.723 -1.1919,7-1',
  '(E)-1-chloro-3-fluoro-prop-1-ene|C3H4ClF|23440028|3d|9|8|Cl -2.5463 0.1322 -4.0E-4|F 1.8852 0.7626 -3.0E-4|C 1.4959 -0.5415 1.0E-4,1-1|C 0.0103 -0.6894 -1.0E-4,2-1|C -0.8451 0.336 7.0E-4,0-1,3-2|H 1.9223 -1.0156 0.8887,2-1|H 1.9225 -1.016 -0.8882,2-1|H -0.3703 -1.7079 -0.0012,3-1|H -0.5537 1.3776 0.0017,4-1',
  '(E)-1-chloro-4,4,4-trifluoro-but-1-ene|C4H4ClF3|22289964|3d|12|11|Cl 3.6102 -0.4362 -0.0546|F -1.6005 -0.6132 -1.1855|F -1.0656 -1.032 0.8854|F -2.52 0.5284 0.4367|C -0.2426 0.965 -0.0515|C -1.3708 -0.0423 0.0161,1-1,2-1,3-1,4-1|C 1.059 0.3185 -0.4221,4-1|C 2.1303 0.3117 0.3757,0-1,6-2|H -0.4823 1.7315 -0.7969,4-1|H -0.161 1.4761 0.9149,4-1|H 1.1093 -0.1588 -1.3979,6-1|H 2.1642 0.7644 1.3575,7-1',
  '(E)-1-chloroprop-1-en-1-ol|C3H5ClO|19842171|3d|10|9|Cl -1.9771 0.6865 -2.0E-4|O -0.3775 -1.4455 1.0E-4|C 2.0874 0.1502 -4.0E-4|C 0.6894 0.6792 5.0E-4,2-1|C -0.4221 -0.0705 0,0-1,1-1,3-2|H 0.6017 1.7637 7.0E-4,3-1|H 2.6192 0.5084 0.8865,2-1|H 2.6187 0.5099 -0.8869,2-1|H 2.1281 -0.9429 -0.0012,2-1|H -1.305 -1.7398 -1.0E-4,1-1',
  '(E)-1-diazonio-3-keto-but-1-en-2-olate|C4H4N2O2|21334440|3d|12|11|O 0.7246 1.2597 1.2049|O 1.8391 -1.3665 -0.0504|N -1.6833 -0.3623 -0.021|N -2.5236 0.3129 0.018,2-3|C 0.7234 0.7064 0.1043,0-2|C 0.7505 1.5265 -1.1664,4-1|C 0.7139 -0.8005 -0.0152,1-1,4-1|C -0.5445 -1.2763 -0.0742,2-1,6-2|H -0.0882 2.2277 -1.16,5-1|H 0.6592 0.8859 -2.048,5-1|H 1.6968 2.0706 -1.2227,5-1|H -0.745 -2.3392 -0.1659,7-1',
  '(E)-1-diazoniobut-1-en-2-olate|C4H6N2O|12449885|3d|13|12|O 1.9324 1.126 -0.0274|N -1.6287 0.263 -0.0498|N -2.5137 -0.3358 0.1069,1-3|C 0.8514 -0.8201 0.6266|C 1.0006 -1.8985 -0.4446,3-1|C 0.7899 0.5938 0.0496,0-1,3-1|C -0.4319 1.0717 -0.2612,1-1,5-2|H -0.0309 -1.0446 1.2388,3-1|H 1.6885 -0.9156 1.3351,3-1|H 0.1578 -1.8856 -1.1434,4-1|H 1.9233 -1.7655 -1.019,4-1|H 1.0356 -2.8883 0.0221,4-1|H -0.5597 2.071 -0.6659,6-1',
  '(E)-1-ethoxy-2-nitro-ethenol|C4H7NO4|28305474|3d|16|15|O -1.5084 -0.5535 0.2204|O -0.0685 1.2146 -0.5245|O 2.3744 0.9285 0.6411|O 2.8706 -0.7528 -0.6923|N 2.1147 -0.1501 0.0853,2-1,3-2|C -2.5235 0.3635 -0.1785,0-1|C -3.8786 -0.2741 0.0428,5-1|C -0.2353 -0.0364 0.0457,0-1,1-1|C 0.8548 -0.7397 0.3601,4-1,7-2|H -2.4604 1.2821 0.4176,5-1|H -2.4186 0.6076 -1.2428,5-1|H -3.9675 -1.2012 -0.533,6-1|H -4.012 -0.5404 1.0966,6-1|H -4.6835 0.4041 -0.2541,6-1|H 0.9132 -1.7501 0.7341,8-1|H 0.8614 1.4634 -0.6259,1-1',
  '(E)-1-ethoxy-2-nitro-ethylene|C4H7NO3|10942395|3d|15|14|O 1.5034 -0.4213 -0.2793|O -3.098 -0.6568 0.1945|O -2.0492 1.2627 -0.064|N -2.0728 0.0258 0.0382,1-1,2-2|C 2.4694 0.4899 0.2187,0-1|C 3.8413 -0.142 0.118,4-1|C 0.241 0.1013 -0.1966,0-1|C -0.8351 -0.6597 -0.0294,3-1,6-2|H 2.4637 1.4155 -0.3708,4-1|H 2.2562 0.7321 1.2674,4-1|H 4.6129 0.5355 0.4946,5-1|H 3.8797 -1.074 0.6916,5-1|H 4.073 -0.3982 -0.9211,5-1|H 0.2431 1.1788 -0.3028,6-1|H -0.8931 -1.7324 0.071,7-1',
  '(E)-1-fluorobut-1-ene|C4H7F|12756872|3d|12|11|F -2.3165 -0.2462 -0.1315|C 1.3135 0.5872 0.1695|C 2.1639 -0.6512 -0.0673,1-1|C -0.0799 0.4025 -0.3497,1-1|C -1.081 -0.0923 0.3789,0-1,3-2|H 1.7675 1.4542 -0.3235,1-1|H 1.2928 0.8126 1.2426,1-1|H 2.228 -0.8893 -1.1344,2-1|H 1.7524 -1.5229 0.4527,2-1|H 3.1807 -0.4868 0.3035,2-1|H -0.2681 0.6722 -1.3851,3-1|H -1.0371 -0.4105 1.4097,4-1',
  '(E)-1-fluorobut-2-ene|C4H7F|10931363|3d|12|11|F -1.844 -0.7653 2.0E-4|C 0.0257 0.6955 3.0E-4|C 0.8975 -0.323 -5.0E-4,1-2|C -1.4595 0.5402 -3.0E-4,0-1,1-1|C 2.3803 -0.1474 2.0E-4,2-1|H 0.4002 1.7162 0.0014,1-1|H 0.5319 -1.3462 -0.0016,2-1|H -1.8876 1.0124 -0.8891,3-1|H -1.8883 1.0132 0.8878,3-1|H 2.8112 -0.6223 0.887,4-1|H 2.6739 0.9071 0.0014,4-1|H 2.8117 -0.6205 -0.8872,4-1',
  '(E)-1-hydroperoxy-3-methoxy-prop-1-ene|C4H8O3|20621572|3d|15|14|O -2.1951 -0.0612 -0.4827|O 2.3723 -0.4067 -0.283|O 3.3456 0.6373 -0.0275,1-1|C -1.2722 -0.0803 0.5972,0-1|C 0.0359 -0.6022 0.102,3-1|C -3.4659 0.4279 -0.0752,0-1|C 1.1796 0.0853 0.1692,1-1,4-2|H -1.6445 -0.7432 1.3869,3-1|H -1.1677 0.93 1.0103,3-1|H 0.0428 -1.6008 -0.3277,4-1|H -4.1333 0.4154 -0.9411,5-1|H -3.3828 1.4573 0.2865,5-1|H -3.8919 -0.2125 0.7034,5-1|H 1.2306 1.0804 0.5899,6-1|H 3.3967 0.9561 -0.9452,2-1',
  '(E)-1-hydroperoxybut-1-ene|C4H8O2|19764949|3d|14|13|O -1.7751 -0.3019 0.4163|O -2.735 0.5606 -0.2447,0-1|C 1.8923 -0.3498 -0.4546|C 2.625 0.7631 0.2783,2-1|C 0.5645 -0.6408 0.1778,2-1|C -0.5717 -0.0312 -0.1731,0-1,4-2|H 2.4979 -1.2631 -0.4514,2-1|H 1.7598 -0.0662 -1.5056,2-1|H 2.0573 1.6994 0.2512,3-1|H 2.7983 0.4994 1.3271,3-1|H 3.598 0.9456 -0.1891,3-1|H 0.5471 -1.3773 0.9769,4-1|H -0.6061 0.7167 -0.9538,5-1|H -2.7954 1.2149 0.4727,1-1',
  '(E)-1-hydroperoxybut-2-ene|C4H8O2|20647401|3d|14|13|O 1.6485 0.5601 -0.0252|O 2.946 -0.0424 0.2298,0-1|C 0.7528 -0.5331 -0.1716,0-1|C -0.6166 4.0E-4 -0.4389,2-1|C -1.6801 -0.2563 0.3364,3-2|C -3.0507 0.2712 0.0694,4-1|H 1.0724 -1.1501 -1.0188,2-1|H 0.7776 -1.1458 0.7369,2-1|H -0.7363 0.6242 -1.3212,3-1|H -1.564 -0.8824 1.2171,4-1|H -3.3878 0.8776 0.9156,5-1|H -3.0887 0.8916 -0.8315,5-1|H -3.7511 -0.5597 -0.0589,5-1|H 2.9271 0.0847 1.1938,1-1',
  '(E)-1-hydroperoxyprop-1-ene|C3H6O2|20195336|3d|11|10|O 1.2278 0.5442 1.0E-4|O 2.2857 -0.4475 0,0-1|C -2.4286 -0.3451 1.0E-4|C -1.1442 0.414 0,2-1|C 0.0594 -0.1657 -1.0E-4,0-1,3-2|H -1.2122 1.4986 2.0E-4,3-1|H -3.0149 -0.086 -0.887,2-1|H -2.2704 -1.4283 0,2-1|H -3.0146 -0.0861 0.8872,2-1|H 0.1822 -1.2403 -4.0E-4,4-1|H 2.5064 -0.3613 0.9435,1-1',
  '(E)-1-isocyanato-3-nitroso-prop-1-ene|C4H4N2O2|22094669|3d|12|11|O -3.2834 1.0989 -0.1239|O 3.5793 0.7858 0.2349|N -2.8884 -0.0541 -0.3199,0-2|N 1.7525 -0.5183 -0.4623|C -1.8426 -0.4564 0.6544,2-1|C -0.5739 -0.8006 -0.0537,4-1|C 0.5955 -0.1912 0.1808,3-1,5-2|C 2.6611 0.1358 -0.1104,1-2,3-2|H -2.2286 -1.3382 1.1753,4-1|H -1.7051 0.3416 1.3925,4-1|H -0.6123 -1.6061 -0.7844,5-1|H 0.6162 0.6073 0.9241,6-1',
  '(E)-1-isocyano-2-methoxy-ethylene|C4H5NO|21337554|3d|11|10|O 1.8377 -0.4207 0|N -1.8364 -0.0414 0|C 2.8411 0.5728 0,0-1|C 0.5719 0.0948 0,0-1|C -0.5225 -0.6664 0,1-1,3-2|C -2.8918 0.4609 0,1-3|H 3.8164 0.0772 0,2-1|H 2.7771 1.1965 0.8985,2-1|H 2.7772 1.1965 -0.8985,2-1|H 0.5219 1.1754 0,3-1|H -0.4557 -1.7487 1.0E-4,4-1',
  '(E)-1-methylperoxyprop-1-ene|C4H8O2|23323239|3d|14|13|O -0.662 -0.4756 -0.1504|O -1.6941 0.5497 -0.1353,0-1|C 1.7091 -0.4255 -0.012|C 3.0133 0.2881 0.1137,2-1|C 0.525 0.1928 -0.0348,0-1,2-2|C -2.8912 -0.1295 0.2188,1-1|H 1.7448 -1.5089 -0.0881,2-1|H 3.6408 0.074 -0.7568,3-1|H 2.8873 1.3731 0.1848,3-1|H 3.5402 -0.0535 1.0099,3-1|H 0.433 1.268 0.0375,4-1|H -3.708 0.5962 0.245,5-1|H -2.7871 -0.583 1.2086,5-1|H -3.1215 -0.8972 -0.5256,5-1',
  '(E)-1-nitrobut-1-ene|C4H7NO2|6442144|3d|14|13|O 2.4468 0.8631 -0.0914|O 1.6589 -1.1883 -0.2395|N 1.5269 0.0309 -0.0486,0-1,1-2|C -2.1756 -0.061 0.5681|C -2.9388 0.2508 -0.7099,3-1|C -0.7432 -0.4059 0.2812,3-1|C 0.225 0.5103 0.2402,2-1,5-2|H -2.6488 -0.8984 1.0933,3-1|H -2.2311 0.802 1.2428,3-1|H -2.51 1.1139 -1.23,4-1|H -3.9835 0.482 -0.4782,4-1|H -2.9261 -0.6024 -1.3966,4-1|H -0.5797 -1.4639 0.093,5-1|H 0.1524 1.5748 0.4024,6-1',
  '(E)-1-nitroprop-1-en-2-ol|C3H5NO3|23358500|3d|12|11|O 2.4034 -0.603 0.1595|O -1.4211 0.946 0.6932|O -2.0119 -0.678 -0.6723|N -1.2137 -0.123 0.0985,1-1,2-2|C 1.1349 -0.0806 -0.0101,0-1|C 1.0749 1.2997 -0.5865,4-1|C 0.0334 -0.7611 0.3178,3-1,4-2|H 1.0819 2.0499 0.2108,5-1|H 1.9534 1.4867 -1.2157,5-1|H 0.2161 1.4709 -1.243,5-1|H -0.0461 -1.7723 0.6854,6-1|H 3.0503 0.08 -0.0858,0-1',
  '(E)-1-nitrosoprop-1-ene|C3H5NO|18706382|3d|10|9|O 2.2187 -0.3237 0|N 1.2326 0.4191 2.0E-4,0-2|C -2.4244 -0.2782 2.0E-4|C -1.1005 0.4142 -1.0E-4,2-1|C 0.0736 -0.2315 -2.0E-4,1-1,3-2|H -2.9961 0.0115 -0.8869,2-1|H -2.324 -1.3682 1.0E-4,2-1|H -2.9956 0.0116 0.8874,2-1|H -1.1291 1.502 1.0E-4,3-1|H 0.0804 -1.3192 -2.0E-4,4-1',
  '(E)-1-phosphinobut-2-en-1-one|C4H7OP|23130081|3d|13|12|P -2.4521 -0.9553 9.0E-4|O -1.1989 1.3379 3.0E-4|C 1.4502 0.2673 4.0E-4|C 0.3501 -0.497 -0.0011,2-2|C 2.8366 -0.2885 5.0E-4,2-1|C -0.9859 0.1356 -0.0010,0-1,1-2,3-1|H 1.3713 1.3512 0.0014,2-1|H 0.4176 -1.5793 -0.0018,3-1|H 3.3758 0.0559 0.8882,4-1|H 3.3766 0.0579 -0.886,4-1|H 2.8454 -1.3831 -8.0E-4,4-1|H -2.0031 -1.9454 -0.9054,0-1|H -3.3001 -0.185 -0.8295,0-1',
  '(E)-2,3,4-triamino-4-keto-but-2-enoic acid|C4H7N3O3|22353013|3d|17|16|O 2.8437 0.8091 0.1154|O -2.1474 1.2859 -0.4707|O 2.1987 -1.3518 -0.1074|N -0.495 -1.8023 -0.1781|N 0.4602 1.7683 0.1935|N -2.8656 -0.6682 0.4961|C -0.5255 -0.4402 -0.0571,3-1|C 0.5261 0.4081 0.043,4-1,6-2|C -1.9066 0.1615 -0.0407,1-2,5-1,6-1|C 1.9115 -0.1706 0.0060,0-1,2-2,7-1|H 0.3921 -2.2883 -0.2085,3-1|H -1.3447 -2.3146 -0.3768,3-1|H -0.4345 2.238 0.2435,4-1|H 1.3143 2.307 0.2674,4-1|H -2.6547 -1.5794 0.8894,5-1|H -3.834 -0.3698 0.5513,5-1|H 3.7565 0.4504 0.0925,0-1',
  '(E)-2,3-diaminobut-2-enediamide|C4H8N4O2|22353016|3d|18|17|O 2.1802 -1.2097 0.5619|O -2.1802 1.2097 0.5618|N 0.4487 1.803 -0.0072|N -0.4487 -1.803 -0.0073|N 2.8438 0.655 -0.5991|N -2.8438 -0.6551 -0.5991|C 0.5173 0.4365 0.0135,2-1|C -0.5172 -0.4365 0.0136,3-1,6-2|C 1.9096 -0.1363 0.0309,0-2,4-1,6-1|C -1.9095 0.1363 0.0309,1-2,5-1,7-1|H -0.4511 2.266 -0.0194,2-1|H 1.2867 2.356 0.1188,2-1|H 0.4511 -2.2661 -0.0195,3-1|H -1.2868 -2.3559 0.1189,3-1|H 2.6091 1.5207 -1.0734,4-1|H 3.8169 0.3704 -0.6419,4-1|H -2.6091 -1.5208 -1.0733,5-1|H -3.8169 -0.3705 -0.6419,5-1',
  '(E)-2,3-diaminobut-2-enedioic acid|C4H6N2O4|18534531|3d|16|15|O 2.8585 -0.7816 0.0046|O -2.8585 0.7811 0.0052|O 2.1749 1.379 0.0114|O -2.1728 -1.3796 0.0113|N 0.5023 -1.7869 -0.0178|N -0.5046 1.7876 -0.0182|C 0.5336 -0.4178 -0.0029,4-1|C -0.5338 0.4185 -0.0033,5-1,6-2|C 1.9089 0.1874 0.0051,0-1,2-2,6-1|C -1.9085 -0.1877 0.0045,1-1,3-2,7-1|H -0.3802 -2.2812 -0.0295,4-1|H 1.3694 -2.3095 -0.0203,4-1|H 0.3774 2.2828 -0.0294,5-1|H -1.3723 2.3091 -0.0209,5-1|H 3.7649 -0.4063 0.0098,0-1|H -3.7648 0.4054 0.0111,1-1',
  '(E)-2,3-dichloro-1,1,1,4-tetrafluoro-but-2-ene|C4H2Cl2F4|22011478|3d|12|11|Cl 0.2204 2.2281 -0.1373|Cl -1.1191 -1.9105 -0.2483|F 2.4825 0.7848 0.1527|F 1.8455 -0.9644 -0.9528|F 1.5569 -0.8839 1.206|F -3.2101 0.1008 0.6201|C 0.1409 0.4838 -0.0975,0-1|C 1.4916 -0.144 0.0692,2-1,3-1,4-1,6-1|C -1.032 -0.1678 -0.223,1-1,6-2|C -2.3766 0.4731 -0.3891,5-1,8-1|H -2.3537 1.5646 -0.3928,9-1|H -2.8362 0.1572 -1.3319,9-1',
  '(E)-2-(2-aminoethylamino)ethenol|C4H10N2O|19828944|3d|17|16|O -3.6176 0.2659 -0.0067|N -0.0058 -0.321 0.0036|N 3.6571 0.2623 -0.0042|C 1.2168 0.4461 0.0146,1-1|C 2.4129 -0.4968 -0.0068,2-1,3-1|C -1.2434 0.2361 -0.0095,1-1|C -2.42 -0.3927 0.0091,0-1,5-2|H 1.2502 1.0759 0.9122,3-1|H 1.2446 1.108 -0.86,3-1|H 2.3782 -1.1369 -0.8961,4-1|H 2.3919 -1.1555 0.8688,4-1|H 0.0445 -1.3346 0.0322,1-1|H 3.701 0.8533 -0.8335,2-1|H 4.4454 -0.3803 -0.0696,2-1|H -1.2191 1.3215 -0.0359,5-1|H -2.5351 -1.4669 0.0366,6-1|H -4.3149 -0.4127 0.0119,0-1',
  '(E)-2-(ethylamino)ethenol|C4H9NO|18688577|3d|15|14|O -3.0193 0.1759 0.0034|N 0.6153 -0.2525 -0.0088|C 1.8029 0.566 0.0060,1-1|C 3.0409 -0.3101 0.0032,2-1|C -0.646 0.2503 -0.0101,1-1|C -1.7938 -0.4296 0.0063,0-1,4-2|H 1.8192 1.2201 -0.8733,2-1|H 1.8098 1.2016 0.8988,2-1|H 3.0624 -0.9638 0.8816,3-1|H 3.0708 -0.9462 -0.8878,3-1|H 3.9452 0.3062 0.0138,3-1|H 0.71 -1.2632 0.0046,1-1|H -0.669 1.3359 -0.0236,4-1|H -1.8617 -1.5082 0.0218,5-1|H -3.6861 -0.5328 0.0167,0-1',
  '(E)-2-(methylamino)ethenol|C3H7NO|20712513|3d|12|11|O -2.3834 0.3125 0.0013|N 1.2004 -0.4235 -0.0090|C 2.4094 0.322 0.012,1-1|C -0.0125 0.1841 -0.0169,1-1|C -1.2139 -0.3951 0.0126,0-1,3-2|H 1.2299 -1.4368 0.02,1-1|H 2.4983 0.9621 -0.8723,2-1|H 3.2688 -0.356 0.018,2-1|H 2.4754 0.9492 0.9074,2-1|H 0.0515 1.2682 -0.047,3-1|H -1.3733 -1.4635 0.0459,4-1|H -3.1081 -0.3366 0.0278,0-1',
  '(E)-2-[(E)-2-hydroxyvinyloxy]ethenol|C4H6O3|22665219|3d|13|12|O 0.0060 -0.4675 0|O -3.5343 0.351 4.0E-4|O 3.5315 0.3539 -4.0E-4|C -1.1662 0.2346 -2.0E-4,0-1|C 1.1638 0.2305 2.0E-4,0-1|C -2.362 -0.3511 -4.0E-4,1-1,3-2|C 2.3612 -0.3516 5.0E-4,2-1,4-2|H -1.0667 1.3115 4.0E-4,3-1|H 1.0684 1.3077 -3.0E-4,4-1|H -2.5138 -1.4208 -7.0E-4,5-1|H 2.5164 -1.4208 7.0E-4,6-1|H -4.2561 -0.3018 3.0E-4,1-1|H 4.2552 -0.2968 -2.0E-4,2-1',
  '(E)-2-aminobut-2-enenitrile|C4H6N2|13163282|3d|12|11|N 0.5525 -1.8568 0|N 1.7374 1.2852 -1.0E-4|C -1.3216 -0.309 -1.0E-4|C -0.0139 -0.6182 0,0-1,2-2|C -1.9057 1.0675 1.0E-4,2-1|C 0.9513 0.4314 1.0E-4,1-3,3-1|H -2.0435 -1.1237 -1.0E-4,2-1|H -2.5367 1.196 0.8854,4-1|H -1.1661 1.8717 0,4-1|H -2.5369 1.1962 -0.8851,4-1|H 1.5593 -1.9653 4.0E-4,0-1|H -0.0407 -2.6775 2.0E-4,0-1',
  '(E)-2-chloro-1,1,1-trifluoro-but-2-ene|C4H4ClF3|19030119|3d|12|11|Cl 0.5236 -2.2709 -0.0040|F 1.9818 0.0278 -6.0E-4|F 0.5191 1.2177 1.0955|F 0.5368 1.2448 -1.0801|C -0.2579 -0.7248 -0.0026,0-1|C 0.6853 0.433 -8.0E-4,1-1,2-1,3-1,4-1|C -1.5943 -0.5959 -0.0037,4-2|C -2.3942 0.6683 -0.0035,6-1|H -2.1953 -1.5042 -0.0052,6-1|H -3.0346 0.7 0.8833,7-1|H -1.7729 1.5673 -0.0037,7-1|H -3.0349 0.7001 -0.8901,7-1',
  '(E)-2-chloroethenol|C2H3ClO|13201918|3d|7|6|Cl 2.0599 -0.1341 0|O -1.897 0.0778 0|C -0.6081 -0.3786 0,1-1|C 0.4453 0.4349 0,0-1,2-2|H -0.5516 -1.4579 0,2-1|H 0.3799 1.5146 0,3-1|H -2.4754 -0.7049 0,1-1',
  '(E)-2-chloroethylidene(methoxy)amine|C3H6ClNO|10855400|3d|12|11|Cl 2.8802 0.6991 -0.1773|O -1.6726 0.2826 0.4364|N -0.6054 -0.2844 -0.2737,1-1|C 1.7773 -0.6798 -0.0709,0-1|C 0.4671 -0.1674 0.4358,2-2,3-1|C -2.8467 0.1499 -0.3503,1-1|H 1.6741 -1.1367 -1.058,3-1|H 2.1856 -1.401 0.6407,3-1|H 0.4567 0.2992 1.4377,4-1|H -3.6831 0.5906 0.1986,5-1|H -3.0646 -0.9069 -0.5337,5-1|H -2.7307 0.6812 -1.3,5-1',
  '(E)-2-cyano-2-diazonio-1-(methylamino)ethenolate|C4H4N4O|13310895|3d|13|12|O -0.0705 -2.2147 -1.0E-4|N -1.7651 -0.9108 6.0E-4|N -0.0567 1.4585 0|N -0.4291 2.474 4.0E-4,2-3|N 3.0238 -0.1174 -4.0E-4|C -0.3778 -0.9884 5.0E-4,0-1,1-1|C -2.6368 0.2373 -0.0010,1-1|C 0.4455 0.0895 3.0E-4,2-1,5-2|C 1.8668 -0.0279 -2.0E-4,4-3,7-1|H -2.2244 -1.8178 4.0E-4,1-1|H -3.6784 -0.1007 -0.0014,6-1|H -2.4954 0.8424 -0.9009,6-1|H -2.4967 0.8438 0.8981,6-1',
  '(E)-2-cyano-2-diazonio-1-methoxy-ethenolate|C4H3N3O2|11126257|3d|12|11|O -1.7951 -0.0758 -0.3761|O -0.6201 1.9918 -0.2153|N 1.7953 0.5188 0.1095|N 2.7735 0.9518 0.2328,2-3|N 0.3944 -2.6541 -0.0462|C -0.6271 0.7209 -0.2063,0-1,1-1|C 0.4661 -0.0694 -0.0568,2-1,5-2|C -2.81 0.11 0.6098,0-1|C 0.4229 -1.494 -0.0515,4-3,6-1|H -3.2575 1.1048 0.5208,7-1|H -2.4034 -0.0366 1.6157,7-1|H -3.5907 -0.6363 0.4384,7-1',
  '(E)-2-diazonio-1-(glycylamino)ethenolate|C4H6N4O2|20832777|3d|16|15|O 2.1359 1.1769 -0.1707|O -0.3259 2.1037 0.1584|N 0.0942 0.0101 -0.1375|N 3.0913 -1.3774 0.6562|N -2.6212 -0.7359 0.0261|N -2.9372 -1.7602 -0.0683,4-3|C 2.1617 -1.193 -0.4481,3-1|C 1.4762 0.1429 -0.2433,0-2,2-1,6-1|C -0.8836 0.9754 0.0716,1-1,2-1|C -2.1914 0.6574 0.1555,4-1,8-2|H 2.6929 -1.1704 -1.4049,6-1|H 1.4496 -2.0225 -0.4721,6-1|H -0.2792 -0.9336 -0.2203,2-1|H 3.8103 -0.6552 0.6243,3-1|H 3.5803 -2.2642 0.5398,3-1|H -2.9534 1.4131 0.3196,9-1',
  '(E)-2-diazonio-1-(methylamino)ethenolate|C3H5N3O|18352173|3d|12|11|O -1.5788 1.2908 -3.0E-4|N -0.8957 -0.7541 -5.0E-4|N 1.8372 -0.0187 -1.0E-4|N 2.6315 -0.7488 -1.0E-4,2-3|C -2.2219 -1.3238 4.0E-4,1-1|C -0.5335 0.5852 2.0E-4,0-1,1-1|C 0.7612 0.9695 4.0E-4,2-1,5-2|H -0.1204 -1.4117 -3.0E-4,1-1|H -2.7844 -1.0369 -0.8945,4-1|H -2.7831 -1.0373 0.8961,4-1|H -2.1462 -2.4162 1.0E-4,4-1|H 1.0386 2.0193 5.0E-4,6-1',
  '(E)-2-diazonio-1-[methoxy(methyl)amino]ethenolate|C4H7N3O2|11094641|3d|16|15|O 0.1948 -1.4513 0.0345|O 1.4379 1.693 -0.4877|N 0.865 -0.2693 0.3956,0-1|N -1.8815 0.3192 0.1903|N -2.6338 -0.3791 0.5193,3-3|C 2.0972 -0.5479 1.1325,2-1|C 0.4565 0.9711 -0.1508,1-1,2-1|C 0.3249 -1.6021 -1.3786,0-1|C -0.861 1.2664 -0.2552,3-1,6-2|H 1.9803 -1.4475 1.7465,5-1|H 2.3478 0.2773 1.8075,5-1|H 2.9297 -0.7114 0.4406,5-1|H -0.3636 -0.948 -1.9208,7-1|H 0.0556 -2.634 -1.6237,7-1|H 1.3568 -1.4421 -1.711,7-1|H -1.1976 2.2124 -0.6693,8-1',
  '(E)-2-diazonio-1-ethoxy-2-nitro-ethenolate|C4H5N3O4|11240638|3d|16|15|O -1.5526 0.141 -0.4756|O -0.1637 2.0525 -0.3328|O 2.3133 1.3935 0.5598|O 2.9069 -0.5695 -0.2252|N 2.0599 0.2739 0.0967,2-1,3-2|N 0.3501 -1.5718 0.0173|N 0.121 -2.6342 0.0611,5-3|C -2.5616 0.5012 0.4685,0-1|C -3.8396 -0.2362 0.1297,7-1|C -0.3003 0.7906 -0.2607,0-1,1-1|C 0.6665 -0.141 -0.0388,4-1,5-1,9-2|H -2.234 0.2297 1.4788,7-1|H -2.7544 1.5795 0.432,7-1|H -4.6352 0.0141 0.8371,8-1|H -4.1737 0.016 -0.8821,8-1|H -3.6765 -1.3189 0.1501,8-1',
  '(E)-2-diazonio-1-methoxy-2-nitro-ethenolate|C3H3N3O4|11252082|3d|13|12|O -1.9477 -0.0881 -0.4206|O -0.7634 1.9588 -0.3149|O 1.7874 1.5671 0.5257|O 2.566 -0.3276 -0.2652|N 1.6426 0.4245 0.0722,2-1,3-2|N 0.1338 -1.59 0.0366|N 0.0179 -2.6703 0.0891,5-3|C 0.2976 -0.1344 -0.0314,4-1,5-1|C -0.7658 0.6899 -0.2354,0-1,1-1,7-2|C -2.9684 0.1701 0.544,0-1|H -2.5794 0.0579 1.5615,9-1|H -3.7658 -0.5637 0.3964,9-1|H -3.392 1.1696 0.404,9-1',
  '(E)-2-diazonio-1-methoxy-ethenolate|C3H4N2O2|637815|3d|11|10|O 1.6929 -0.6332 0.2233|O 0.4085 1.3847 0.1158|N -1.9352 -0.2395 -0.0537|N -2.9484 0.1213 -0.1331,2-3|C 2.8559 -0.0233 -0.3343,0-1|C 0.4884 0.1182 0.1289,0-1,1-1|C -0.5621 -0.7281 0.0531,2-1,5-2|H 3.6707 -0.7519 -0.2933,4-1|H 3.1537 0.8532 0.2499,4-1|H 2.6903 0.2468 -1.3824,4-1|H -0.4198 -1.8049 0.0691,6-1',
  '(E)-2-diazonio-1-methoxy-prop-1-en-1-olate|C4H6N2O2|11094572|3d|14|13|O 1.777 0.2598 0.388|O 0.4371 -1.699 0.1885|N -1.8456 -0.0738 -0.1048|N -2.8387 -0.4517 -0.2328,2-3|C -0.4817 0.4443 0.0715,2-1|C -0.3693 1.9432 0.0877,4-1|C 0.5475 -0.4343 0.2042,0-1,1-1,4-2|C 2.7739 0.0115 -0.6024,0-1|H 0.6501 2.3141 0.2205,5-1|H -0.7484 2.3509 -0.8553,5-1|H -0.9772 2.3494 0.9028,5-1|H 3.1373 -1.0187 -0.5352,7-1|H 3.6136 0.6867 -0.4159,7-1|H 2.3812 0.2129 -1.6043,7-1',
  '(E)-2-diazonio-2-nitro-ethenolate|C2HN3O3|14959312|3d|9|8|O 1.9708 -1.0512 -0.0010|O 1.863 1.1379 4.0E-4|O -1.8637 -1.7202 -2.0E-4|N 1.3413 0.015 1.0E-4,0-1,1-2|N -0.957 1.0891 1.0E-4|N -1.5807 1.9802 -7.0E-4,4-3|C -0.1138 -0.1079 8.0E-4,3-1,4-1|C -0.6599 -1.3429 4.0E-4,2-1,6-2|H 0.0443 -2.1742 6.0E-4,7-1',
  '(E)-2-diazonio-3-hydroxy-but-1-en-1-olate|C4H6N2O2|22368156|3d|14|13|O -1.0208 1.3516 -1.2274|O 2.6452 0.2101 0.0418|N -0.6586 -1.3266 -2.0E-4|N -1.3498 -2.1468 -0.0058,2-3|C -0.289 1.1875 -0.0142,0-1|C -1.2193 1.4294 1.1687,4-1|C 0.2876 -0.2052 0.0075,2-1,4-1|C 1.6047 -0.5 0.0295,1-1,6-2|H 0.5013 1.9461 -0.0072,4-1|H -2.0961 0.7732 1.1325,5-1|H -0.7041 1.2773 2.1226,5-1|H -1.6029 2.4555 1.1441,5-1|H -1.3877 2.2522 -1.2294,0-1|H 1.7835 -1.5777 0.0399,7-1',
  '(E)-2-diazonio-3-keto-but-1-en-1-olate|C4H4N2O2|10964440|3d|12|11|O 1.6514 1.2818 1.0E-4|O 1.9871 -1.5068 -7.0E-4|N -1.5436 -0.5428 3.0E-4|N -2.6121 -0.6864 -6.0E-4,2-3|C 0.4447 1.0476 -4.0E-4,0-2|C -0.5628 2.1681 0,4-1|C -0.095 -0.3477 8.0E-4,2-1,4-1|C 0.7302 -1.4137 5.0E-4,1-1,6-2|H -0.0378 3.1282 -0.0025,5-1|H -1.1807 2.1165 0.9002,5-1|H -1.1843 2.1143 -0.8976,5-1|H 0.1869 -2.3609 0.0010,7-1',
  '(E)-2-diazonio-3-keto-prop-1-en-1-olate|C3H2N2O2|21694737|3d|9|8|O 2.5052 -0.4146 -3.0E-4|O -0.8712 2.0396 -1.0E-4|N -1.1421 -0.7955 3.0E-4|N -2.0951 -1.306 -4.0E-4,2-3|C 0.1434 -0.1063 4.0E-4,2-1|C 1.3025 -0.7909 1.0E-4,0-1,4-2|C 0.1574 1.3737 -1.0E-4,1-2,4-1|H 1.1458 -1.8716 3.0E-4,5-1|H 1.1451 1.8621 -2.0E-4,6-1',
  '(E)-2-diazonioethenolate|C2H2N2O|14359680|3d|7|6|O -2.3656 -0.1078 -1.0E-4|N 1.2794 0.0892 1.0E-4|N 2.2981 -0.2764 -1.0E-4,1-3|C -0.0926 0.5809 0,1-1|C -1.1194 -0.2858 1.0E-4,0-1,3-2|H -0.2536 1.6542 -3.0E-4,3-1|H -0.7897 -1.3267 3.0E-4,4-1',
  '(E)-2-ethoxyethenol|C4H8O2|19004036|3d|14|13|O 0.6138 0.3787 0|O -2.9613 -0.2137 -4.0E-4|C 1.689 -0.5484 1.0E-4,0-1|C 2.997 0.2137 -3.0E-4,2-1|C -0.5907 -0.2445 3.0E-4,0-1|C -1.7478 0.4142 3.0E-4,1-1,4-2|H 1.6424 -1.1829 0.8941,2-1|H 1.6421 -1.1834 -0.8935,2-1|H 3.0656 0.8621 -0.8801,3-1|H 3.0658 0.8627 0.8791,3-1|H 3.8492 -0.4717 -2.0E-4,3-1|H -0.5584 -1.3257 1.0E-4,4-1|H -1.833 1.4913 2.0E-4,5-1|H -3.6412 0.4826 -2.0E-4,1-1',
  '(E)-2-formyl-3-hydroxy-acrylonitrile|C4H3NO2|17748141|3d|10|9|O 2.4265 -0.5581 2.0E-4|O -2.357 -0.4933 2.0E-4|N 0.0149 2.2887 -2.0E-4|C 0.0196 -0.2932 0|C 1.1395 -1.0293 -2.0E-4,0-1,3-2|C -1.2614 -1.0431 -2.0E-4,1-2,3-1|C 0.0179 1.1283 2.0E-4,2-3,3-1|H 1.1398 -2.1132 -4.0E-4,4-1|H -1.1779 -2.1434 -7.0E-4,5-1|H 3.0151 -1.3331 -2.0E-4,0-1',
  '(E)-2-hydroperoxybut-2-ene|C4H8O2|20670843|3d|14|13|O -1.2495 -0.5695 0.5021|O -2.1266 -0.2057 -0.5889,0-1|C -0.0448 0.0401 0.2116,0-1|C 1.0769 -0.6778 0.0445,2-2|C -0.0828 1.5325 0.1006,2-1|C 2.4269 -0.1197 -0.2699,3-1|H 1.0213 -1.7589 0.1516,3-1|H -0.2388 1.8383 -0.9387,4-1|H 0.8294 2.0043 0.4777,4-1|H -0.904 1.9398 0.7013,4-1|H 2.8673 -0.6851 -1.0979,5-1|H 2.4142 0.93 -0.5721,5-1|H 3.0847 -0.2251 0.5981,5-1|H -2.6771 0.4118 -0.0772,1-1',
  '(E)-2-hydroxybut-2-enamide|C4H7NO2|22129356|3d|14|13|O -0.6229 1.8914 0.218|O -0.307 -1.6328 0.4409|N -2.0078 -0.3851 -0.4599|C 0.0657 0.7079 0.0639,0-1|C 1.4011 0.6103 -0.0688,3-2|C 2.2095 -0.6371 -0.2385,4-1|C -0.7387 -0.5546 0.0445,1-2,2-1,3-1|H 1.9802 1.5316 -0.0367,4-1|H 2.4228 -1.0955 0.7314,5-1|H 1.7322 -1.3632 -0.9024,5-1|H 3.1689 -0.382 -0.7025,5-1|H -2.3502 0.5142 -0.7838,2-1|H -2.6513 -1.1669 -0.5252,2-1|H 0.0253 2.6168 0.2109,0-1',
  '(E)-2-hydroxybut-2-enenitrile|C4H5NO|18614918|3d|11|10|O 0.2738 -1.9356 3.0E-4|N 1.8802 1.1214 2.0E-4|C -1.33 -0.1845 -1.0E-4|C -1.7827 1.2404 2.0E-4,2-1|C -0.0521 -0.5944 -4.0E-4,0-1,2-2|C 1.0109 0.3527 -2.0E-4,1-3,4-1|H -2.1234 -0.9287 1.0E-4,2-1|H -2.399 1.4271 0.8856,3-1|H -0.972 1.9729 0,3-1|H -2.3997 1.4273 -0.8847,3-1|H -0.5504 -2.4523 5.0E-4,0-1',
  '(E)-2-hydroxyethylideneurea|C3H6N2O2|22597188|3d|13|12|O -2.9531 0.1644 0.6044|O 1.7222 1.2606 -0.0189|N 0.2313 -0.5266 -0.1012|N 2.4675 -0.8756 0.2354|C -2.1578 -0.3283 -0.4549,0-1|C -0.7823 0.2489 -0.2965,2-2,4-1|C 1.4722 0.0565 0.0317,1-2,2-1,3-1|H -2.1313 -1.4205 -0.4186,4-1|H -2.5747 0.0107 -1.4069,4-1|H -0.6962 1.3482 -0.3613,5-1|H 2.2612 -1.868 0.276,3-1|H 3.4362 -0.5969 0.3506,3-1|H -3.8579 -0.1607 0.4588,0-1',
  '(E)-2-isocyanatoethylidene(methoxy)amine|C4H6N2O2|23048524|3d|14|13|O 2.7679 0.187 -0.4085|O -3.8439 -0.3265 0.1789|N 1.6361 -0.1111 0.3626,0-1|N -1.6133 -0.0317 -0.5083|C -0.7161 0.4563 0.5327,3-1|C 0.637 0.5653 -0.0975,2-2,4-1|C 3.8607 -0.5604 0.104,0-1|C -2.7284 -0.1789 -0.1639,1-2,3-2|H -1.0074 1.4573 0.8727,4-1|H -0.6735 -0.2255 1.3906,4-1|H 0.7413 1.253 -0.9563,5-1|H 4.7472 -0.3321 -0.4936,6-1|H 3.6553 -1.6331 0.0322,6-1|H 4.0571 -0.2829 1.1444,6-1',
  '(E)-2-methoxyethenol|C3H6O2|13666726|3d|11|10|O 1.2012 0.5053 0.0717|O -2.3397 -0.3062 -0.0090|C 2.2771 -0.3986 -0.1262,0-1|C 0.0158 -0.1585 0.2169,0-1|C -1.1543 0.358 -0.1533,1-1,3-2|H 3.1842 0.1859 -0.3064,2-1|H 2.1027 -1.0352 -1.0009,2-1|H 2.4418 -1.0137 0.7654,2-1|H 0.1051 -1.1372 0.6688,3-1|H -1.2879 1.3307 -0.6012,4-1|H -2.1585 -1.1724 0.3951,1-1',
  '(E)-2-nitrobut-2-enenitrile|C4H4N2O2|22597683|3d|12|11|O -1.8809 0.406 -0.9046|O -1.7975 -0.898 0.8685|N -1.2728 -0.2083 -0.0169,0-1,1-2|N 1.0488 2.279 0.2488|C 0.8134 -1.2619 -0.1449|C 0.1458 -0.1131 -0.0138,2-1,4-2|C 2.303 -1.4028 -0.1679,4-1|C 0.6403 1.1991 0.1308,3-3,5-1|H 0.2721 -2.2008 -0.2546,4-1|H 2.6169 -1.8554 -1.1136,6-1|H 2.8246 -0.4475 -0.0606,6-1|H 2.6248 -2.0573 0.6481,6-1',
  '(E)-2-nitroethenol|C2H3NO3|10953514|3d|9|8|O -2.5863 -0.147 -1.0E-4|O 2.0029 -0.7722 -2.0E-4|O 1.1 1.2366 1.0E-4|N 1.0288 -0.0027 -1.0E-4,1-1,2-2|C -0.2631 -0.5835 4.0E-4,3-1|C -1.2823 0.2688 -1.0E-4,0-1,4-2|H -0.2863 -1.6622 8.0E-4,4-1|H -1.2382 1.3501 -7.0E-4,5-1|H -3.1426 0.6516 -6.0E-4,0-1',
  '(E)-2-vinyloxyethenol|C4H6O2|19761988|3d|12|11|O 0.6134 -0.3811 1.0E-4|O -2.9674 0.2365 4.0E-4|C -0.5966 0.2537 -3.0E-4,0-1|C -1.7575 -0.3985 -2.0E-4,1-1,2-2|C 1.7299 0.3808 -1.0E-4,0-1|C 2.9783 -0.0914 2.0E-4,4-2|H -0.5589 1.3345 -3.0E-4,2-1|H -1.8487 -1.475 -1.0E-4,3-1|H 1.5635 1.45 -6.0E-4,4-1|H 3.8251 0.5856 0,5-1|H 3.1724 -1.1581 7.0E-4,5-1|H -3.6513 -0.456 5.0E-4,1-1',
  '(E)-3,3,3-trichloro-1-fluoro-prop-1-ene|C3H2Cl3F|17782184|3d|9|8|Cl 1.1452 1.4469 -0.9745|Cl 2.0404 0.0047 1.3772|Cl 1.1292 -1.4638 -0.952|F -2.9084 0.0070 0.2821|C 0.8542 9.0E-4 0.0437,0-1,1-1,2-1|C -0.5813 0.012 0.4913,4-1|C -1.6794 -0.0076 -0.2678,3-1,5-2|H -0.748 0.0401 1.5675,5-1|H -1.7288 -0.0347 -1.3456,6-1',
  '(E)-3,3-dichloro-1,3-difluoro-prop-1-ene|C3H2Cl2F2|17782185|3d|9|8|Cl -1.6931 1.456 -0.5185|Cl -1.6926 -1.4564 -0.518|F -0.8647 3.0E-4 1.4147|F 2.8848 0 -0.2416|C -0.8406 0 0.0527,0-1,1-1,2-1|C 0.5579 -1.0E-4 -0.4788,4-1|C 1.6484 1.0E-4 0.2895,3-1,5-2|H 0.6939 -2.0E-4 -1.5581,5-1|H 1.6844 4.0E-4 1.3683,6-1',
  '(E)-3,4-dichloro-1,4-difluoro-but-1-ene|C4H4Cl2F2|22027029|3d|12|11|Cl 0.7836 2.276 -0.2219|Cl 1.2792 -2.0366 -0.4939|F 1.9066 -0.1487 1.1251|F -3.0905 -0.4276 0.4144|C 0.3858 0.5564 -0.5481,0-1|C 1.5921 -0.3107 -0.1881,1-1,2-1,4-1|C -0.8476 0.2127 0.2381,4-1|C -2.0093 -0.1214 -0.3256,3-1,6-2|H 0.1923 0.4872 -1.6248,4-1|H 2.4707 -0.0289 -0.7768,5-1|H -0.785 0.2346 1.3234,6-1|H -2.2227 -0.1887 -1.3817,7-1',
  '(E)-3-(hydroxyamino)-2-nitroso-but-2-enoic acid|C4H6N2O4|23423151|3d|16|15|O 3.1309 0.5986 -0.0284|O -2.3161 0.9343 0.7066|O -0.7667 1.9878 -0.5651|O -1.8888 -1.6046 -0.7074|N 1.7702 0.7741 -0.0329,0-1|N -1.1186 -1.4211 0.2363,3-2|C 0.9631 -0.3309 0.0795,4-1|C -0.3917 -0.3064 0.1191,5-1,6-2|C 1.7583 -1.6209 0.1613,6-1|C -1.1405 0.989 0.0308,1-1,2-2,7-1|H 2.3745 -1.7514 -0.7358,8-1|H 1.1344 -2.5164 0.2406,8-1|H 2.4102 -1.6171 1.0426,8-1|H 1.3993 1.7149 -0.0635,4-1|H 3.3999 1.0996 -0.8169,0-1|H -2.8095 1.7805 0.652,1-1',
  '(E)-3-(hydroxyamino)-4-nitroso-but-3-ene-1,2-diol|C4H8N2O4|22706863|3d|18|17|O 1.4209 -0.3344 1.8716|O 1.5057 -1.3499 -1.639|O -0.1137 2.7497 -0.5144|O -3.1162 -0.9255 -0.0765|N 0.6255 1.6822 -0.0703,2-1|N -1.9028 -0.9257 0.1474,3-2|C 0.881 -0.6672 0.5926,0-1|C 2.0272 -0.9624 -0.3766,1-1,6-1|C -0.0053 0.4792 0.1242,4-1,6-1|C -1.3223 0.254 -0.059,5-1,8-2|H 0.3232 -1.599 0.7298,6-1|H 2.6869 -0.0976 -0.5075,7-1|H 2.6469 -1.7788 0.0115,7-1|H 1.5965 1.8262 0.1748,4-1|H -1.9546 1.0755 -0.391,9-1|H 1.9804 -1.0765 2.1576,0-1|H 2.2653 -1.5382 -2.2162,1-1|H 0.4508 3.1029 -1.2228,2-1',
  '(E)-3-(hydroxyamino)acrylic acid|C3H5NO3|21302988|3d|12|11|O -2.5966 -0.7842 -0.0078|O 3.2082 0.3991 -0.0139|O -1.7392 1.329 0.0036|N 2.1414 -0.4753 0.0104,1-1|C -0.3034 -0.6079 7.0E-4|C 0.8779 0.02 0.0079,3-1,4-2|C -1.5884 0.1193 -0.0010,0-1,2-2,4-1|H -0.338 -1.6935 -0.0053,4-1|H 0.8895 1.1072 0.0153,5-1|H 2.3259 -1.4696 -0.0294,3-1|H -3.4773 -0.3518 -0.0089,0-1|H 3.7748 0.0405 0.6901,1-1',
  '(E)-3-(methylamino)acrolein|C4H7NO|20705175|3d|13|12|O -2.9585 0.0751 -0.0075|N 1.7948 0.4181 0.0063|C 3.0427 -0.3071 -0.0109,1-1|C 0.5768 -0.1824 0.0108,1-1|C -0.6189 0.4141 -0.0034,3-2|C -1.8369 -0.4179 0.0048,0-2,4-1|H 1.8201 1.4324 -0.0066,1-1|H 3.1349 -0.9443 0.8744,2-1|H 3.8808 0.3964 -0.0124,2-1|H 3.1189 -0.9297 -0.9079,2-1|H 0.6516 -1.2659 0.025,3-1|H -0.7311 1.4917 -0.0195,4-1|H -1.6834 -1.5098 0.0221,5-1',
  '(E)-3-(methylamino)acrylamide|C4H8N2O|11182577|3d|15|14|O 1.6831 1.3278 0.0033|N -2.107 -0.4623 0.011|N 2.6776 -0.7473 -0.0084|C -0.8509 0.055 0.0084,1-1|C 0.3026 -0.623 0.0013,3-2|C -3.3029 0.3451 -0.0147,1-1|C 1.5974 0.1047 -9.0E-4,0-2,2-1,4-1|H -0.856 1.1408 0.0095,3-1|H -2.2007 -1.4727 0.0104,1-1|H 0.3113 -1.7081 -0.0016,4-1|H -3.3376 0.9609 -0.919,5-1|H -3.3511 0.9976 0.8629,5-1|H -4.1866 -0.3 -0.0080,5-1|H 2.584 -1.7583 -0.0118,2-1|H 3.6248 -0.383 -0.0107,2-1',
  '(E)-3-(methylamino)acrylic acid|C4H7NO2|10192559|3d|14|13|O -2.6098 -0.7885 0.0084|O -1.7615 1.3282 -0.0032|N 2.1268 -0.4595 -0.011|C 0.8612 0.0304 -0.0082,2-1|C 3.3063 0.3729 0.0144,2-1|C -0.3175 -0.6026 -0.0011,3-2|C -1.6055 0.1191 7.0E-4,0-1,1-2,5-1|H 2.2399 -1.4678 -0.0098,2-1|H 0.8663 1.1177 -0.01,3-1|H 3.3412 1.0257 -0.8636,4-1|H 4.203 -0.2542 0.0080,4-1|H 3.3284 0.9895 0.9186,4-1|H -0.3477 -1.6882 0.0024,5-1|H -3.4923 -0.3599 0.0103,0-1',
  '(E)-3-(methylamino)acrylonitrile|C4H6N2|14982546|3d|12|11|N 1.8253 -0.3645 -0.0072|N -2.9122 0.4535 -0.0017|C 2.9788 0.5032 0.0076,0-1|C 0.5448 0.0877 -0.0090,0-1|C -0.5759 -0.6425 0.0074,3-2|C -1.8607 -0.0373 0.0029,1-3,4-1|H 1.9705 -1.3687 0.0053,0-1|H 2.993 1.1469 -0.8776,2-1|H 3.8942 -0.0962 0.0072,2-1|H 2.9827 1.1304 0.9047,2-1|H 0.4885 1.173 -0.0232,3-1|H -0.5237 -1.7265 0.0232,4-1',
  '(E)-3-(methylamino)prop-2-en-1-ol|C4H9NO|20626704|3d|15|14|O -2.7911 -0.6057 0.0366|N 1.7704 -0.0666 -0.4064|C -0.6292 0.2425 -0.4331|C 0.5608 0.1425 0.1726,1-1,2-2|C -1.9124 0.4808 0.2929,0-1,2-1|C 3.0015 -0.1935 0.3374,1-1|H -0.6834 0.1552 -1.5156,2-1|H 0.6241 0.2294 1.2532,3-1|H -1.7667 0.5631 1.3747,4-1|H -2.3786 1.4019 -0.0704,4-1|H 1.7999 -0.1586 -1.4165,1-1|H 3.2061 0.7171 0.9096,5-1|H 3.8358 -0.3575 -0.3511,5-1|H 2.9548 -1.0439 1.025,5-1|H -3.6233 -0.4158 0.5024,0-1',
  '(E)-3-[formyl(hydroxy)amino]acrylic acid|C4H5NO4|21397789|3d|14|13|O 1.6127 -1.4992 -7.0E-4|O -3.282 -0.8622 7.0E-4|O -2.6154 1.3135 -6.0E-4|O 3.6499 0.3616 0|N 1.3769 -0.1188 0,0-1|C 0.1124 0.3872 4.0E-4,4-1|C -0.9709 -0.3972 2.0E-4,5-2|C -2.3537 0.1194 -4.0E-4,1-1,2-2,6-1|C 2.4701 0.6957 4.0E-4,3-2,4-1|H 0.0207 1.4685 7.0E-4,5-1|H -0.8804 -1.4799 0,6-1|H 2.2081 1.7675 0.0012,8-1|H 1.8177 -1.6471 0.9385,0-1|H -4.1956 -0.505 8.0E-4,1-1',
  '(E)-3-amino-2-(methylamino)acrylamide|C4H9N3O|20659858|3d|17|16|O 2.0283 0.1275 -0.4853|N -1.4528 0.7116 -0.1385|N 0.9849 1.9412 0.4453|N 0.8113 -2.1768 0.2341|C -0.319 -0.0411 -0.0311,1-1|C 1.0086 0.6579 -0.0512,0-2,2-1,4-1|C -2.7797 0.1565 -0.0816,1-1|C -0.2815 -1.3768 0.1084,3-1,4-2|H -1.3494 1.705 -0.313,1-1|H -1.1891 -1.9695 0.1373,7-1|H -2.9522 -0.5483 -0.9016,6-1|H -3.5168 0.9603 -0.1767,6-1|H -2.961 -0.3458 0.8743,6-1|H 0.1498 2.3698 0.8305,2-1|H 1.8298 2.5028 0.4684,2-1|H 0.6853 -3.1763 0.3357,3-1|H 1.744 -1.7854 0.2366,3-1',
  '(E)-3-amino-2-methylol-acrylamide|C4H8N2O2|20346069|3d|16|15|O 0.1574 -2.2371 0.5351|O 1.2756 1.8152 0.2245|N 2.1412 -0.2494 -0.2165|N -2.6464 0.6119 0.0189|C -0.2759 0.0162 -0.1283|C -0.4397 -1.4368 -0.4767,0-1,4-1|C 1.0969 0.6234 -0.0191,1-2,2-1,4-1|C -1.3091 0.8565 0.062,3-1,4-2|H 0.0431 -1.6553 -1.4356,5-1|H -1.4874 -1.737 -0.5628,5-1|H -1.1465 1.9037 0.296,7-1|H 2.0225 -1.2382 -0.4083,2-1|H 3.1001 0.0787 -0.1639,2-1|H -3.2959 1.3688 0.1927,3-1|H -2.9976 -0.3153 -0.1794,3-1|H 0.0571 -3.1648 0.2619,0-1',
  '(E)-3-amino-3-(methoxyamino)-2-nitroso-acrylonitrile|C4H6N4O2|10678343|3d|16|15|O -2.6289 0.4186 -0.1395|O 2.6107 1.0501 -0.7601|N -1.3821 -0.1583 0.0459,0-1|N -0.3511 1.9815 0.2784|N 2.1286 0.7071 0.3204,1-2|N 1.2704 -2.5583 0.0139|C -0.2295 0.6083 0.174,2-1,3-1|C 0.9947 0.0109 0.1984,4-1,6-2|C -3.5603 -0.6527 -0.2279,0-1|C 1.1475 -1.407 0.0963,5-3,7-1|H -1.3014 -1.1627 -0.0691,2-1|H -1.279 2.3856 0.2567,3-1|H 0.4612 2.5768 0.3733,3-1|H -3.348 -1.2808 -1.0996,8-1|H -4.5596 -0.2252 -0.349,8-1|H -3.5524 -1.253 0.6883,8-1',
  '(E)-3-amino-3-(methylamino)acrylic acid|C4H8N2O2|21311584|3d|16|15|O 2.6875 0.9997 -6.0E-4|O 1.9708 -1.1634 0|N -1.9921 0.6934 4.0E-4|N -0.7294 -1.3603 0|C -0.7761 0.0196 3.0E-4,2-1,3-1|C 0.4064 0.6801 5.0E-4,4-2|C -3.3061 0.0978 -7.0E-4,2-1|C 1.739 0.033 2.0E-4,0-1,1-2,5-1|H -1.9401 1.7079 2.0E-4,2-1|H 0.4039 1.7683 7.0E-4,5-1|H -3.4551 -0.5193 0.8908,6-1|H -3.4542 -0.5181 -0.8931,6-1|H -4.0688 0.8823 -5.0E-4,6-1|H 0.149 -1.8609 1.0E-4,3-1|H -1.5975 -1.8802 2.0E-4,3-1|H 3.594 0.6246 -0.0012,0-1',
  '(E)-3-amino-3-hydroxy-2-nitro-acrylamide|C3H5N3O4|21579693|3d|15|14|O 0.4775 -2.3566 -0.0232|O 2.361 -0.4378 7.0E-4|O -1.4238 1.3606 1.0839|O -1.3746 1.3582 -1.118|N -1.0001 0.967 -0.0077,2-1,3-2|N -1.7424 -1.6753 0.0165|N 1.6651 1.7411 0.0184|C 0.0187 -0.0357 0.0161,4-1|C -0.4278 -1.3048 0.0072,0-1,5-1,7-2|C 1.4465 0.3833 0.0062,1-2,6-1,7-1|H -2.4853 -0.9891 0.0388,5-1|H -1.9688 -2.6619 0.0042,5-1|H 0.9257 2.4356 0.0305,6-1|H 2.6121 2.1063 0.017,6-1|H 1.3844 -2.0129 -0.0345,0-1',
  '(E)-3-amino-3-hydroxy-acrylamide|C3H6N2O2|21791877|3d|13|12|O 2.3537 0.8644 2.0E-4|O -1.3992 -1.2254 0|N 1.4314 -1.2741 1.0E-4|N -2.3467 0.8688 1.0E-4|C 0.0288 0.7 -1.0E-4|C 1.2151 0.0715 -2.0E-4,0-1,2-1,4-2|C -1.2832 -0.0052 0,1-2,3-1,4-1|H 0.0044 1.7871 0,4-1|H 0.6494 -1.9164 0,2-1|H 2.3779 -1.6315 0,2-1|H -2.234 1.8778 1.0E-4,3-1|H -3.3008 0.523 2.0E-4,3-1|H 3.1113 0.2546 4.0E-4,0-1',
  '(E)-3-amino-3-methoxy-acrylic acid|C4H7NO3|23334412|3d|15|14|O -2.1735 -0.1292 1.0E-4|O 2.3005 1.3418 -7.0E-4|O 2.1011 -0.9279 8.0E-4|N -0.5849 -1.779 -6.0E-4|C -0.8195 -0.4306 -2.0E-4,0-1,3-1|C 0.1527 0.5068 -1.0E-4,4-2|C -2.5759 1.2352 4.0E-4,0-1|C 1.5996 0.183 3.0E-4,1-1,2-2,5-1|H -0.0814 1.5664 1.0E-4,5-1|H -3.6698 1.2618 7.0E-4,6-1|H -2.229 1.7469 -0.903,6-1|H -2.2285 1.7467 0.9038,6-1|H 0.3599 -2.1407 -3.0E-4,3-1|H -1.374 -2.4126 -2.0E-4,3-1|H 3.2689 1.1852 -8.0E-4,1-1',
  '(E)-3-amino-3-methoxy-acrylonitrile|C4H6N2O|22030212|3d|13|12|O -1.9078 -0.233 -2.0E-4|N -0.1666 -1.7291 1.0E-4|N 2.9162 0.2583 -2.0E-4|C -0.5328 -0.4085 0,0-1,1-1|C -2.4304 1.0901 0,0-1|C 0.3552 0.6092 2.0E-4,3-2|C 1.7662 0.413 1.0E-4,2-3,5-1|H -3.5222 1.019 -4.0E-4,4-1|H -2.1298 1.631 -0.903,4-1|H -2.1304 1.6305 0.9036,4-1|H 0.0316 1.6437 3.0E-4,5-1|H 0.8083 -1.9996 9.0E-4,1-1|H -0.8913 -2.4357 7.0E-4,1-1',
  '(E)-3-amino-N-methyl-acrylamide|C4H8N2O|20678893|3d|15|14|O 0.6554 1.4095 -2.0E-4|N 1.6134 -0.7074 9.0E-4|N -3.1639 -0.2938 -7.0E-4|C 0.5564 0.1867 0.0012,0-2,1-1|C 2.9935 -0.2789 -0.0013,1-1|C -0.7586 -0.5103 -1.0E-4,3-1|C -1.8961 0.1942 1.0E-4,2-1,5-2|H 1.4343 -1.707 -0.0238,1-1|H 3.3581 -0.3051 -1.0312,4-1|H 3.572 -0.9764 0.609,4-1|H 3.0892 0.7341 0.3974,4-1|H -0.7777 -1.5952 -5.0E-4,5-1|H -1.8951 1.2787 9.0E-4,6-1|H -3.9475 0.3468 -9.0E-4,2-1|H -3.3224 -1.2936 -0.0017,2-1',
  '(E)-3-aminoacrolein|C3H5NO|13012673|3d|10|9|O -2.3411 0.2045 0|N 2.4244 0.1604 0|C 0.0183 0.3524 0|C 1.1617 -0.3393 0,1-1,2-2|C -1.2632 -0.378 0,0-2,2-1|H -0.0059 1.4357 0,2-1|H 1.167 -1.4242 -1.0E-4,3-1|H -1.1983 -1.4789 0,4-1|H 2.5735 1.1616 -5.0E-4,1-1|H 3.2141 -0.4727 -9.0E-4,1-1',
  '(E)-3-aminoacrylamide|C3H6N2O|20443170|3d|12|11|O 1.2657 1.2649 0|N 2.0474 -0.8994 -1.0E-4|N -2.6847 -0.1365 -1.0E-4|C -0.3033 -0.5378 1.0E-4|C 1.0579 0.0566 1.0E-4,0-2,1-1,3-1|C -1.3831 0.2523 1.0E-4,2-1,3-2|H -0.4035 -1.6183 -1.0E-4,3-1|H -1.2981 1.3336 2.0E-4,5-1|H 1.853 -1.8959 -1.0E-4,1-1|H 3.0262 -0.6319 -2.0E-4,1-1|H -3.4166 0.5626 4.0E-4,2-1|H -2.9198 -1.1211 -1.0E-4,2-1',
  '(E)-3-aminoacrylic acid amino ester|C3H6N2O2|21850993|3d|13|12|O 1.5331 -0.8133 -2.0E-4|O 0.7559 1.3729 -1.0E-4|N -3.1349 -0.2355 -5.0E-4|N 2.8541 -0.2043 -3.0E-4,0-1|C -0.7357 -0.5067 6.0E-4|C 0.5838 0.1636 4.0E-4,0-1,1-2,4-1|C -1.8564 0.2233 1.0E-4,2-1,4-2|H -0.7716 -1.5911 8.0E-4,4-1|H -1.8296 1.3076 -2.0E-4,6-1|H -3.9037 0.4228 -0.0014,2-1|H -3.3162 -1.2314 -8.0E-4,2-1|H 2.8193 0.3923 0.8251,3-1|H 2.8189 0.3929 -0.8253,3-1',
  '(E)-3-aminoacrylic acid methyl ester|C4H7NO2|11457666|3d|14|13|O -1.5438 0.7618 -3.0E-4|O -0.7318 -1.4013 -1.0E-4|N 3.1369 0.2694 1.0E-4|C 0.7335 0.5012 -3.0E-4|C -0.5729 -0.1909 -6.0E-4,0-1,1-2,3-1|C 1.8661 -0.2102 5.0E-4,2-1,3-2|C -2.8881 0.2698 7.0E-4,0-1|H 0.751 1.5861 -0.0012,3-1|H 1.8569 -1.2948 0.0012,5-1|H -3.0734 -0.3235 0.9011,6-1|H -3.0745 -0.3242 -0.8992,6-1|H -3.5645 1.1287 8.0E-4,6-1|H 3.9164 -0.3763 0.0016,2-1|H 3.302 1.2682 -1.0E-4,2-1',
  '(E)-3-aminoacrylonitrile|C3H4N2|5362818|3d|9|8|N 2.4348 0.0545 -3.0E-4|N -2.369 0.247 -3.0E-4|C 1.1062 0.3357 3.0E-4,0-1|C 0.0904 -0.5348 -1.0E-4,2-2|C -1.2624 -0.1024 4.0E-4,1-3,3-1|H 0.9278 1.4065 0.0011,2-1|H 0.2839 -1.6028 -9.0E-4,3-1|H 2.7495 -0.9075 -8.0E-4,0-1|H 3.1072 0.8111 9.0E-4,0-1',
  '(E)-3-aminoprop-1-en-1-ol|C3H7NO|22011524|3d|12|11|O 2.3914 -0.2727 0.0338|N -2.287 -0.5077 -0.1166|C -1.2987 0.5603 -0.0041,1-1|C 0.0412 0.0314 0.4073,2-1|C 1.1531 0.1887 -0.3205,0-1,3-2|H -1.242 1.1017 -0.955,2-1|H -1.6366 1.2744 0.7549,2-1|H 0.104 -0.4954 1.3565,3-1|H -2.057 -1.1008 -0.9135,1-1|H -3.1977 -0.1007 -0.3268,1-1|H 1.1757 0.705 -1.2709,4-1|H 3.0048 -0.0163 -0.6768,0-1',
  '(E)-3-aminoprop-1-ene-1,3-diol|C3H7NO2|21999865|3d|13|12|O -1.2729 -1.3131 -0.118|O 2.6611 0.1581 -0.1317|N -1.9624 0.9543 -0.3462|C -1.1121 0.0122 0.3753,0-1,2-1|C 0.3288 0.449 0.3511,3-1|C 1.3575 -0.2604 -0.1305,1-1,4-2|H -1.4335 -0.0061 1.4231,3-1|H 0.5416 1.4279 0.7772,4-1|H -1.945 1.8597 0.1227,2-1|H -2.9296 0.636 -0.2988,2-1|H 1.26 -1.2437 -0.5705,5-1|H -2.2291 -1.475 -0.1849,0-1|H 3.1879 -0.5518 -0.5385,1-1',
  '(E)-3-aminoprop-2-en-1-ol|C3H7NO|21527481|3d|12|11|O 2.2221 -0.5262 -0.104|N -2.3829 -0.2598 0.0272|C 1.3143 0.5643 -0.034,0-1|C -0.0154 0.0543 0.4157,2-1|C -1.1382 0.1674 -0.305,1-1,3-2|H 1.2633 1.0389 -1.0191,2-1|H 1.696 1.2925 0.6883,2-1|H -0.0557 -0.4281 1.3895,3-1|H -1.1263 0.6467 -1.278,4-1|H -3.1519 -0.1098 -0.6135,1-1|H -2.5398 -0.726 0.9119,1-1|H 3.0821 -0.1645 -0.3781,0-1',
  '(E)-3-aminoprop-2-ene-1,2-diol|C3H7NO2|18920448|3d|13|12|O -1.8934 -0.9105 0.4065|O -0.6766 1.6378 0.0177|N 2.107 -0.7783 0.0599|C -0.8512 -0.7087 -0.5387,0-1|C 2.0E-4 0.4396 -0.0954,1-1,3-1|C 1.314 0.3202 0.1499,2-1,4-2|H -1.3055 -0.4761 -1.5079,3-1|H -0.304 -1.6488 -0.6419,3-1|H 1.8868 1.1875 0.4622,5-1|H 3.0922 -0.6971 0.2789,2-1|H 1.7302 -1.6728 -0.2228,2-1|H -2.4471 -1.6362 0.0711,0-1|H -0.0413 2.3178 0.3012,1-1',
  '(E)-3-azido-1-chloro-prop-1-ene|C3H4ClN3|22628669|3d|11|10|Cl 3.768 0.3418 -0.099|N -1.1532 0.502 0.1475|N -2.342 0.1928 -0.0529,1-2|N -3.4333 -0.0838 -0.2361,2-2|C -0.2038 -0.6101 0.1941,1-1|C 1.1714 -0.0802 0.4438,4-1|C 2.193 -0.2624 -0.3974,0-1,5-2|H -0.469 -1.2957 1.0081,4-1|H -0.2437 -1.1769 -0.7444,4-1|H 1.3265 0.4685 1.3698,5-1|H 2.1253 -0.7994 -1.334,6-1',
  '(E)-3-azidoacrylamide|C3H4N4O|10080363|3d|12|11|O 2.0179 -1.3949 -1.0E-4|N 3.1792 0.5917 -7.0E-4|N -1.5677 0.7929 -4.0E-4|N -2.5666 0.05 -2.0E-4,2-2|N -3.4942 -0.6154 -2.0E-4,3-2|C 0.802 0.6627 7.0E-4|C 2.0327 -0.169 2.0E-4,0-2,1-1,5-1|C -0.4034 0.082 7.0E-4,2-1,5-2|H 0.9008 1.7434 3.0E-4,5-1|H -0.4745 -1.0047 8.0E-4,7-1|H 3.1689 1.6069 -7.0E-4,1-1|H 4.0932 0.1509 -0.0013,1-1',
  '(E)-3-bromoacrylonitrile|C3H2BrN|17868880|3d|7|6|Br 2.8044 0.0128 -1.0E-4|N -2.4675 -0.2066 -1.0E-4|C 0.0157 0.4964 0|C 0.9978 -0.4097 1.0E-4,0-1,2-2|C -1.3503 0.1071 0,1-3,2-1|H 0.2381 1.5586 -1.0E-4,2-1|H 0.8111 -1.4775 2.0E-4,3-1',
  '(E)-3-chloro-1,3-difluoro-but-1-ene|C4H5ClF2|21459313|3d|12|11|Cl -1.7303 -1.4794 0.1681|F -0.8934 0.4251 -1.3221|F 2.8749 -0.1155 0.1932|C -0.8568 0.0701 -0.0053,0-1,1-1|C -1.5792 1.1532 0.7834,3-1|C 0.5531 -0.1117 0.4743,3-1|C 1.6317 0.0582 -0.2915,2-1,5-2|H -2.6011 1.2879 0.4114,4-1|H -1.0743 2.1185 0.6624,4-1|H -1.6264 0.925 1.8539,4-1|H 0.7016 -0.3931 1.5144,5-1|H 1.6521 0.3382 -1.3338,6-1',
  '(E)-3-chloroacryloyl chloride|C3H2Cl2O|13029248|3d|8|7|Cl -2.3913 -1.0116 7.0E-4|Cl 2.9785 -0.3147 5.0E-4|O -1.2094 1.3511 3.0E-4|C 0.3028 -0.4693 -0.0012|C -1.0638 0.131 -5.0E-4,0-1,2-2,3-1|C 1.3832 0.3136 2.0E-4,1-1,3-2|H 0.3824 -1.5511 -0.0023,3-1|H 1.3723 1.3952 0.0016,5-1',
  '(E)-3-cyanoacrylic acid|C4H3NO2|14906372|3d|10|9|O -2.4106 1.0654 0|O -1.9909 -1.1774 1.0E-4|N 3.2663 0.2471 2.0E-4|C -0.1994 0.4321 -2.0E-4|C -1.6037 -0.0211 1.0E-4,0-1,1-2,3-1|C 0.7871 -0.4722 -2.0E-4,3-2|C 2.1512 -0.0739 -1.0E-4,2-3,5-1|H 0 1.499 -2.0E-4,3-1|H 0.579 -1.5372 -1.0E-4,5-1|H -3.3599 0.818 1.0E-4,0-1',
  '(E)-3-diazonio-2-hydroxy-acrylate|C3H2N2O3|21882089|3d|10|9|O -1.6169 1.6282 0.173|O -0.405 -1.4279 0.9721|O -1.6583 -1.1211 -0.9082|N 1.8057 0.2173 -0.122|N 2.6125 -0.4986 -0.2059,3-3|C -0.549 0.7597 0.065,0-1|C 0.719 1.1826 -0.0093,3-1,5-2|C -0.9081 -0.7403 0.0354,1-1,2-2,5-1|H 0.9606 2.2393 0.0125,6-1|H -2.4275 1.0917 0.2104,0-1',
  '(E)-3-hydroperoxyacrylic acid|C3H4O4|21281434|3d|11|10|O -2.0965 0.5857 -2.0E-4|O 2.5698 0.762 6.0E-4|O 1.6683 -1.3342 0|O -3.081 -0.4784 4.0E-4,0-1|C 0.275 0.6271 -4.0E-4|C -0.8801 -0.041 0,0-1,4-2|C 1.5445 -0.1211 -4.0E-4,1-1,2-2,4-1|H 0.2999 1.7111 -0.0010,4-1|H -0.9362 -1.1215 8.0E-4,5-1|H 3.4419 0.3127 0.0012,1-1|H -3.308 -0.408 -0.943,3-1',
  '(E)-3-hydroxy-2-isocyano-acrylonitrile|C4H2N2O|21344724|3d|9|8|O 1.9396 -1.4665 2.0E-4|N -1.5283 -0.1287 -1.0E-4|N 1.1689 2.1011 0|C -0.073 -0.1584 -3.0E-4,1-1|C 0.5776 -1.3257 -1.0E-4,0-1,3-2|C 0.6115 1.0834 1.0E-4,2-3,3-1|C -2.6962 -0.1051 3.0E-4,1-3|H 0.0766 -2.2848 -2.0E-4,4-1|H 2.1268 -2.4214 3.0E-4,0-1',
  '(E)-3-hydroxy-2-methoxy-acrylic acid|C4H6O4|22994816|3d|14|13|O -1.5745 0.3655 0.4484|O -0.2486 -1.9656 0.5725|O 1.9051 1.401 0.0405|O 1.4241 -1.1431 -0.7337|C -0.2138 0.3326 0.2295,0-1|C 0.429 -0.9713 -0.0477,1-1,3-2,4-1|C -2.2751 0.5527 -0.7663,0-1|C 0.5537 1.4283 0.2568,2-1,4-2|H -3.3467 0.5545 -0.5453,6-1|H -2.0767 -0.2637 -1.4696,6-1|H -2.0239 1.515 -1.226,6-1|H 0.1959 2.4292 0.4442,7-1|H 0.1547 -2.8444 0.406,1-1|H 2.2115 0.4905 -0.0907,2-1',
  '(E)-3-hydroxy-2-nitro-but-2-enenitrile|C4H4N2O3|12825781|3d|13|12|O -1.2437 2.0786 3.0E-4|O 0.2399 -1.8348 1.1015|O 0.241 -1.8354 -1.1009|N 0.2123 -1.2695 0,1-1,2-2|N 2.4411 1.3039 1.0E-4|C -1.0776 0.7023 -2.0E-4,0-1|C 0.1422 0.1519 -3.0E-4,3-1,5-2|C -2.3589 -0.0804 -4.0E-4,5-1|C 1.4038 0.7834 -1.0E-4,4-3,6-1|H -2.9485 0.1854 -0.8847,7-1|H -2.246 -1.1668 -0.0024,7-1|H -2.9471 0.1824 0.8856,7-1|H -0.3709 2.5055 5.0E-4,0-1',
  '(E)-3-hydroxy-N-methyl-acrylamide|C4H7NO2|23001411|3d|14|13|O 0.658 1.4109 1.0E-4|O -3.1518 -0.3165 2.0E-4|N 1.6065 -0.7105 -9.0E-4|C 0.5537 0.1886 -0.0013,0-2,2-1|C 2.9883 -0.2882 0.0012,2-1|C -0.7639 -0.5017 4.0E-4,3-1|C -1.8908 0.2175 3.0E-4,1-1,5-2|H 1.4225 -1.7093 -0.0264,2-1|H 3.3563 -0.3167 -1.0273,4-1|H 3.5617 -0.988 0.6138,4-1|H 3.0874 0.7246 0.3997,4-1|H -0.7973 -1.5856 9.0E-4,5-1|H -1.9248 1.2991 -6.0E-4,6-1|H -3.7772 0.4291 -1.0E-4,1-1',
  '(E)-3-hydroxyacrylamide|C3H5NO2|14738999|3d|11|10|O 2.6758 0.1536 -2.0E-4|O -1.2712 -1.2608 1.0E-4|N -2.0366 0.9098 -2.0E-4|C 0.3106 0.5292 6.0E-4|C -1.0546 -0.054 -2.0E-4,1-2,2-1,3-1|C 1.376 -0.2777 -1.0E-4,0-1,3-2|H 0.4236 1.6077 0.0014,3-1|H 1.3397 -1.358 -0.0011,5-1|H -3.0175 0.6499 -4.0E-4,2-1|H -1.8343 1.9047 -1.0E-4,2-1|H 2.6702 1.1265 5.0E-4,0-1',
  '(E)-3-hydroxyacrylic acid methyl ester|C4H6O3|12588488|3d|13|12|O 1.5291 -0.7676 0|O 0.7403 1.4044 0|O -3.1104 -0.31 1.0E-4|C 0.5687 0.1956 0,0-1,1-2|C -0.7446 -0.4813 -2.0E-4,3-1|C 2.8786 -0.2903 1.0E-4,0-1|C -1.8616 0.2492 1.0E-4,2-1,4-2|H -0.7747 -1.5654 -5.0E-4,4-1|H 3.0711 0.3013 -0.8999,5-1|H 3.5457 -1.1565 2.0E-4,5-1|H 3.0709 0.3013 0.9003,5-1|H -1.9154 1.3276 4.0E-4,6-1|H -3.0133 -1.2779 -2.0E-4,2-1',
  '(E)-3-hydroxyacrylic acid|C3H4O3|449065|3d|10|9|O 1.9451 0.9541 4.0E-4|O -2.6545 0.1482 1.0E-4|O 1.3355 -1.2447 1.0E-4|C -0.3104 0.5101 -4.0E-4|C 1.0487 -0.0595 -4.0E-4,0-1,2-2,3-1|C -1.3645 -0.3082 2.0E-4,1-1,3-2|H -0.4323 1.5875 -9.0E-4,3-1|H -1.3148 -1.3881 7.0E-4,5-1|H 2.8699 0.6269 0.0010,0-1|H -3.2327 -0.6346 6.0E-4,1-1',
  '(E)-3-hydroxyacrylohydrazide|C3H6N2O2|19047918|3d|13|12|O -0.6881 1.4016 1.0E-4|O 3.1252 -0.3183 6.0E-4|N -1.6013 -0.7372 -3.0E-4|N -2.903 -0.2764 5.0E-4,2-1|C -0.5682 0.1803 -3.0E-4,0-2,2-1|C 0.7593 -0.4908 -3.0E-4,4-1|C 1.8761 0.2407 -4.0E-4,1-1,5-2|H 0.8042 -1.5746 2.0E-4,5-1|H -1.4531 -1.7418 -3.0E-4,2-1|H 1.9147 1.3209 -6.0E-4,6-1|H -3.3603 -0.6844 0.8148,3-1|H -3.3613 -0.6843 -0.8133,3-1|H 3.7647 0.4152 6.0E-4,1-1',
  '(E)-3-hydroxyacrylonitrile|C3H3NO|5746199|3d|8|7|O -2.4191 -0.0155 0|N 2.3682 -0.2241 0|C -1.0999 -0.3773 0,0-1|C -0.1045 0.5121 0,2-2|C 1.2554 0.1048 -1.0E-4,1-3,3-1|H -0.9682 -1.4508 -1.0E-4,2-1|H -0.3213 1.5753 1.0E-4,3-1|H -2.9392 -0.8381 0,0-1',
  '(E)-3-hydroxypropylidenecarbamic acid|C4H7NO3|21655668|3d|15|14|O 2.4316 -1.2436 -0.4076|O -2.7123 -0.7366 0.6637|O -2.1079 0.4332 -1.1762|N -0.6103 0.0284 0.5736|C 1.6984 0.7705 0.6535|C 2.7614 0.1243 -0.2164,0-1,4-1|C 0.353 0.6627 -0.0068,3-2,4-1|C -1.8139 -0.039 -0.0838,1-1,2-2,3-1|H 1.9246 1.8311 0.7998,4-1|H 1.6548 0.2791 1.6317,4-1|H 2.8138 0.6066 -1.1979,5-1|H 3.7416 0.1875 0.2657,5-1|H 0.2416 1.1536 -0.9902,6-1|H 3.1291 -1.6303 -0.9639,0-1|H -3.5843 -0.8014 0.2191,1-1',
  '(E)-3-isocyanatoacrylic acid|C4H3NO3|20082209|3d|11|10|O 3.095 -0.6392 -3.0E-4|O 2.0631 1.3956 -1.0E-4|O -3.4709 0.6201 1.0E-4|N -1.5747 -0.7682 -1.0E-4|C 0.7957 -0.6511 4.0E-4|C -0.4062 -0.0642 -1.0E-4,3-1,4-2|C 2.0158 0.1772 3.0E-4,0-1,1-2,4-1|C -2.5177 -0.0701 -1.0E-4,2-2,3-2|H 0.897 -1.7312 8.0E-4,4-1|H -0.4595 1.0256 -6.0E-4,5-1|H 3.9369 -0.1355 -8.0E-4,0-1',
  '(E)-3-isocyanoacrylic acid|C4H3NO2|21687376|3d|10|9|O 2.3953 -1.0861 -3.0E-4|O 2.0163 1.164 1.0E-4|N -2.1647 0.0779 -1.0E-4|C 0.1973 -0.412 2.0E-4|C 1.6083 0.0149 4.0E-4,0-1,1-2,3-1|C -0.7727 0.5073 -4.0E-4,2-1,3-2|C -3.2799 -0.266 2.0E-4,2-3|H -0.0283 -1.4728 7.0E-4,3-1|H -0.565 1.5717 -9.0E-4,5-1|H 3.349 -0.8561 -6.0E-4,0-1',
  '(E)-3-isocyanoacrylonitrile|C4H2N2|21131431|3d|8|7|N -1.8692 0.1245 0|N 2.9918 0.1279 -7.0E-4|C -0.4627 0.5027 5.0E-4,0-1|C 0.4767 -0.4483 6.0E-4,2-2|C 1.86 -0.1283 1.0E-4,1-3,3-1|C -2.9966 -0.1785 -6.0E-4,0-3|H -0.2116 1.5584 4.0E-4,2-1|H 0.1977 -1.497 6.0E-4,3-1',
  '(E)-3-methoxyacrolein|C4H6O2|6433415|3d|12|11|O 1.812 0.5048 0.0779|O -2.9074 0.0382 -0.1441|C 0.6084 -0.1319 0.2212,0-1|C 2.8532 -0.4209 -0.1862,0-1|C -0.5735 0.4064 -0.088,2-2|C -1.7927 -0.3965 0.1192,1-2,4-1|H 0.7014 -1.1303 0.6312,2-1|H 3.7728 0.1435 -0.3679,3-1|H 2.6371 -1.0157 -1.0809,3-1|H 3.0238 -1.0766 0.6749,3-1|H -0.6687 1.4073 -0.4901,4-1|H -1.6473 -1.4113 0.5259,5-1',
  '(E)-3-methoxyprop-2-ene-1,1-diol|C4H8O3|22420683|3d|15|14|O 2.0749 0.5434 0.13|O -1.654 -1.3683 0.131|O -2.4975 0.8013 0.3521|C -1.6329 -0.0481 -0.3917,1-1,2-1|C -0.2536 0.542 -0.3423,3-1|C 0.8469 -0.0594 0.122,0-1,4-2|C 3.1162 -0.4109 -0.0011,0-1|H -1.9641 -0.0718 -1.4364,3-1|H -0.1563 1.5517 -0.7375,4-1|H 0.846 -1.0585 0.5356,5-1|H 4.0664 0.128 -0.0623,6-1|H 2.9997 -1.0003 -0.9175,6-1|H 3.1567 -1.0702 0.873,6-1|H -2.3883 -1.8366 -0.301,1-1|H -3.3842 0.7203 -0.0384,2-1',
  '(E)-3-methyloloxyacrylic acid|C4H6O4|23377650|3d|14|13|O -1.5537 0.4713 -0.0028|O -3.8584 0.1228 0.0050|O 3.1026 0.8234 0.0017|O 2.2808 -1.3053 0.0012|C -2.5826 -0.5073 -0.0028,0-1,1-1|C -0.3146 -0.1091 -0.0014,0-1|C 0.8145 0.6021 -0.0011,5-2|C 2.1114 -0.0977 2.0E-4,2-1,3-2,6-1|H -2.5268 -1.1141 -0.9137,4-1|H -2.5136 -1.1593 0.8767,4-1|H -0.3232 -1.1913 -0.0016,5-1|H 0.7985 1.6862 -0.0016,6-1|H -4.0753 0.3165 0.9328,1-1|H 3.991 0.4073 0.0032,2-1',
  '(E)-3-methylperoxyacrylonitrile|C4H5NO2|20637228|3d|12|11|O 2.2016 0.5961 0.1743|O 1.2505 -0.5067 0.1124,0-1|N -3.4248 0.4789 -0.0741|C 3.4429 0.0499 -0.2504,0-1|C 0.0187 0.0619 0.069,1-1|C -1.1074 -0.6523 0.0066,4-2|C -2.3815 -0.0277 -0.0378,2-3,5-1|H 4.1983 0.8392 -0.222,3-1|H 3.3575 -0.324 -1.2748,3-1|H 3.747 -0.7578 0.4216,3-1|H 0.0193 1.1441 0.0889,4-1|H -1.0671 -1.7365 -0.0117,5-1',
  '(E)-3-nitroacrylic acid methyl ester|C4H5NO4|10855485|3d|14|13|O 2.2616 -0.7804 -3.0E-4|O 1.6505 1.448 2.0E-4|O -3.2877 0.6733 2.0E-4|O -2.3486 -1.319 3.0E-4|N -2.3009 -0.0791 -1.0E-4,2-1,3-2|C 0.0167 -0.3123 -2.0E-4|C 1.3818 0.2571 -4.0E-4,0-1,1-2,5-1|C -1.0186 0.5254 -2.0E-4,4-1,5-2|C 3.6453 -0.4131 5.0E-4,0-1|H -0.0507 -1.3951 -2.0E-4,5-1|H -1.0267 1.6049 -2.0E-4,7-1|H 3.8841 0.1608 0.901,8-1|H 3.885 0.1616 -0.8993,8-1|H 4.2404 -1.3301 4.0E-4,8-1',
  '(E)-3-nitroacrylonitrile|C3H2N2O2|12745485|3d|9|8|O -2.476 0.8882 7.0E-4|O -1.7426 -1.1885 5.0E-4|N -1.5703 0.0401 -1.0E-4,0-1,1-2|N 3.2146 0.23 9.0E-4|C -0.2334 0.5124 -0.0011,2-1|C 0.7166 -0.4217 -8.0E-4,4-2|C 2.0911 -0.0605 -1.0E-4,3-3,5-1|H -0.1297 1.5873 -0.0010,4-1|H 0.5252 -1.4895 -6.0E-4,5-1',
  '(E)-3-phosphinoacrolein|C3H5OP|23462138|3d|10|9|P 2.7307 -0.2763 3.0E-4|O -2.396 -0.2966 -1.0E-4|C 1.0574 0.4955 -3.0E-4,0-1|C -0.0309 -0.2818 -3.0E-4,2-2|C -1.3611 0.3591 4.0E-4,1-2,3-1|H 0.9712 1.5774 -1.0E-4,2-1|H 0.0046 -1.3653 -4.0E-4,3-1|H 2.4864 -1.26 -0.9876,0-1|H 2.486 -1.2596 0.9885,0-1|H -1.373 1.4619 0.0014,4-1',
  '(E)-3-ureidoacrylamide|C4H7N3O2|21585103|3d|16|15|O -2.5629 1.3036 -2.0E-4|O 2.5312 1.306 -3.0E-4|N -1.2045 -0.5917 8.0E-4|N -3.4951 -0.7941 -0.0011|N 3.5354 -0.7646 -5.0E-4|C 0.0077 0.0282 7.0E-4,2-1|C 1.1594 -0.6511 3.0E-4,5-2|C -2.4224 0.0813 3.0E-4,0-2,2-1,3-1|C 2.4512 0.0824 -1.0E-4,1-2,4-1,6-1|H -0.0149 1.1127 7.0E-4,5-1|H -1.2195 -1.6079 8.0E-4,2-1|H 1.1761 -1.7364 1.0E-4,6-1|H -3.3624 -1.7998 -7.0E-4,3-1|H -4.4507 -0.4535 -0.0020,3-1|H 3.4466 -1.776 -4.0E-4,4-1|H 4.4808 -0.3959 -9.0E-4,4-1',
  '(E)-4,4-dihydroxybut-2-enal|C4H6O3|21718899|3d|13|12|O 2.2765 -1.1698 0.0808|O 2.2747 1.1708 0.0803|O -3.2714 -2.0E-4 -0.1848|C 1.583 -1.0E-4 -0.3331,0-1,1-1|C 0.2385 -4.0E-4 0.3258,3-1|C -0.9134 -7.0E-4 -0.3561,4-2|C -2.1879 5.0E-4 0.387,2-2,5-1|H 1.4928 -4.0E-4 -1.4257,3-1|H 0.2283 3.0E-4 1.4137,4-1|H -0.9516 -0.0012 -1.4388,5-1|H 2.9222 -1.3811 -0.6147,0-1|H 2.9202 1.3828 -0.6151,1-1|H -2.1127 0.0015 1.4873,6-1',
  '(E)-4-aminobut-1-en-1-ol|C4H9NO|19018084|3d|15|14|O -2.8835 0.3717 -0.0034|N 2.9283 0.3005 0.0054|C 0.7433 -0.8141 0.0067|C 1.4862 0.5242 -0.0122,1-1,2-1|C -0.7602 -0.744 -0.0093,2-1|C -1.5141 0.3617 0.0127,0-1,4-2|H 1.0385 -1.3819 0.8987,2-1|H 1.0556 -1.4092 -0.8614,2-1|H 1.2106 1.1295 0.8586,3-1|H 1.2288 1.0913 -0.9135,3-1|H -1.2695 -1.7054 -0.0384,4-1|H 3.1877 -0.1993 0.8549,1-1|H 3.4086 1.1985 0.0443,1-1|H -1.1174 1.367 0.0441,5-1|H -3.1621 1.3039 0.0189,0-1',
  '(E)-4-aminobut-2-enenitrile|C4H6N2|14288800|3d|12|11|N -2.8088 0.6344 -0.1841|N 2.9177 0.3648 0.1078|C -1.9367 -0.489 0.1424,0-1|C -0.5259 -0.0406 0.379,2-1|C 0.5166 -0.4636 -0.3492,3-2|C 1.8371 -0.0061 -0.0959,1-3,4-1|H -1.993 -1.2345 -0.6587,2-1|H -2.305 -0.9685 1.0559,2-1|H -0.3659 0.6638 1.1933,3-1|H -3.7686 0.3007 -0.2665,0-1|H -2.5619 1.0004 -1.1033,0-1|H 0.3719 -1.1676 -1.1622,4-1',
  '(E)-4-aminooxy-4-keto-but-2-enoic acid|C4H5NO4|19902730|3d|14|13|O 2.3468 0.8208 3.0E-4|O -3.2875 -0.8874 8.0E-4|O 1.6851 -1.4026 -1.0E-4|O -2.6399 1.2936 1.0E-4|N 3.6976 0.2816 6.0E-4,0-1|C 0.095 0.3978 -7.0E-4|C -0.9789 -0.4016 -6.0E-4,5-2|C 1.4493 -0.2041 -4.0E-4,0-1,2-2,5-1|C -2.3676 0.1018 -1.0E-4,1-1,3-2,6-1|H 0.0067 1.4788 -7.0E-4,5-1|H -0.8708 -1.4828 -5.0E-4,6-1|H 4.0862 0.7514 -0.8158,4-1|H 4.0855 0.7507 0.8177,4-1|H -4.2041 -0.5378 0.0015,1-1',
  '(E)-4-aminooxybut-2-enoic acid|C4H7NO3|19907597|3d|15|14|O -2.6073 -0.3314 0.542|O 3.0399 -0.6597 0.2887|O 2.0817 1.3777 -0.0791|N -3.1866 0.914 0.0641,0-1|C -1.6942 -0.7847 -0.4492,0-1|C -0.4017 -0.0414 -0.326,4-1|C 0.7696 -0.6412 -0.0757,5-2|C 1.9986 0.1666 0.0354,1-1,2-2,6-1|H -1.5494 -1.8586 -0.2874,4-1|H -2.1137 -0.6694 -1.4567,4-1|H -0.441 1.0364 -0.4632,5-1|H 0.8395 -1.7153 0.0575,6-1|H -2.9809 1.529 0.8499,3-1|H -4.1792 0.6916 0.1211,3-1|H 3.8858 -0.1699 0.372,1-1',
  '(E)-4-ammoniobut-2-enoate|C4H7NO2|40428137|3d|14|13|O 1.7602 1.2855 0.0307|O 2.5511 -0.8384 -0.2414|N -3.1455 0.1801 -0.5985|C -2.2212 -0.3188 0.4527,2-1|C -0.8332 0.2188 0.3072,3-1|C 0.2391 -0.5575 0.0995,4-2|C 1.6496 0.0303 -0.0503,0-1,1-2,5-1|H -2.2553 -1.4114 0.3953,3-1|H -2.6473 -0.0075 1.4114,3-1|H -2.8336 -0.0975 -1.5388,2-1|H -3.2172 1.2064 -0.5845,2-1|H -4.0941 -0.1953 -0.4665,2-1|H -0.7283 1.2977 0.3837,4-1|H 0.1035 -1.6361 0.0302,5-1',
  '(E)-4-azidobut-2-en-1-ol|C4H7N3O|20247195|3d|15|14|O -3.9893 -0.4555 0.0092|N 1.7289 0.5077 -0.1077|N 2.8985 0.1151 0.0571,1-2|N 3.9726 -0.238 0.2081,2-2|C -0.6237 0.0843 -0.4477|C 0.7096 -0.5388 -0.1847,1-1,4-1|C -1.6823 -0.0484 0.3651,4-2|C -3.0143 0.5737 0.1006,0-1,6-1|H -0.7228 0.665 -1.3617,4-1|H 0.6994 -1.1196 0.7458,5-1|H 0.9407 -1.2292 -1.005,5-1|H -1.5865 -0.6315 1.2776,6-1|H -3.0253 1.1475 -0.8315,7-1|H -3.2833 1.2392 0.9267,7-1|H -4.8472 -0.0234 -0.142,0-1',
  '(E)-4-chloro-1,1,1-trifluoro-but-2-ene|C4H4ClF3|18464556|3d|12|11|Cl 3.5341 0.698 -0.0354|F -2.3333 -0.1217 -1.0098|F -1.8131 -0.6705 1.0335|F -1.4434 1.3553 0.3218|C -0.0285 -0.3505 -0.4634|C 1.0586 -0.2725 0.3171,4-2|C -1.3986 0.0483 -0.0406,1-1,2-1,3-1,4-1|C 2.4242 -0.6864 -0.1232,0-1,5-1|H 0.0729 -0.7252 -1.4786,4-1|H 0.9515 0.0943 1.3353,5-1|H 2.4378 -1.0607 -1.1512,7-1|H 2.8104 -1.47 0.5352,7-1',
  '(E)-4-hydrazino-4-keto-but-2-enamide|C4H7N3O2|21515147|3d|16|15|O 1.6393 1.4418 -4.0E-4|O -2.5813 -1.3402 -4.0E-4|N 2.4104 -0.7516 2.0E-4|N 3.7393 -0.3761 -2.0E-4,2-1|N -3.3497 0.8284 0|C 0.0683 -0.3538 4.0E-4|C 1.4388 0.2311 1.0E-4,0-2,2-1,5-1|C -0.9995 0.4538 4.0E-4,5-2|C -2.3656 -0.1332 0,1-2,4-1,7-1|H -0.0277 -1.4345 4.0E-4,5-1|H -0.906 1.5346 3.0E-4,7-1|H 2.1977 -1.7445 5.0E-4,2-1|H 4.1694 -0.8128 -0.8144,3-1|H 4.17 -0.8132 0.8136,3-1|H -3.1499 1.8238 3.0E-4,4-1|H -4.33 0.5662 -3.0E-4,4-1',
  '(E)-4-hydrazinobut-3-en-2-one|C4H8N2O|10796708|3d|15|14|O -1.6202 1.3362 -0.0103|N 2.1425 -0.4876 -0.0287|N 3.2362 0.3497 0.0401,1-1|C -0.2681 -0.6241 -0.0045|C -1.5637 0.1085 0.0021,0-2,3-1|C 0.8916 0.0422 -0.0214,1-1,3-2|C -2.8183 -0.7248 0.0226,4-1|H -0.2915 -1.7082 0.0064,3-1|H 0.8949 1.1291 -0.0344,5-1|H -3.3878 -0.5377 -0.8916,6-1|H -2.5916 -1.7927 0.0789,6-1|H -3.414 -0.4533 0.8982,6-1|H 2.2658 -1.4903 0.0472,1-1|H 3.9997 -0.0725 -0.4866,2-1|H 3.5525 0.3906 1.0082,2-1',
  '(E)-4-hydroperoxybut-2-enoic acid|C4H6O4|18723410|3d|14|13|O -2.5204 0.3337 -0.4673|O 2.9959 -0.9644 -0.2549|O -3.8377 -0.2078 -0.1799,0-1|O 2.4137 1.2306 -0.0377|C -1.67 -0.2061 0.5361,0-1|C -0.2724 0.2893 0.3368,4-1|C 0.7714 -0.5227 0.1246,5-2|C 2.1194 0.0475 -0.0578,1-1,3-2,6-1|H -2.0272 0.118 1.5202,4-1|H -1.7159 -1.3007 0.4949,4-1|H -0.1337 1.3667 0.3777,5-1|H 0.6524 -1.6 0.0829,6-1|H 3.9121 -0.6375 -0.3824,1-1|H -3.8047 -0.9117 -0.8501,2-1',
  '(E)-4-hydroxy-2-keto-but-3-enoic acid|C4H4O4|21972963|3d|12|11|O 2.6242 0.4868 -9.0E-4|O 0.3162 1.6282 -1.0E-4|O -3.3556 -0.4114 -7.0E-4|O 1.6482 -1.5782 -1.0E-4|C 0.2849 0.4073 9.0E-4,1-2|C -0.9611 -0.3945 1.0E-4,4-1|C 1.5871 -0.3654 5.0E-4,0-1,3-2,4-1|C -2.144 0.2271 4.0E-4,2-1,5-2|H -0.8991 -1.476 -8.0E-4,5-1|H -2.2687 1.302 0.0013,7-1|H 2.3909 1.4399 -5.0E-4,0-1|H -4.0416 0.279 -3.0E-4,2-1',
  '(E)-4-hydroxybut-2-enal|C4H6O2|6441134|3d|12|11|O 2.8329 -0.5533 0.1902|O -2.914 -0.0778 0.2575|C 1.9293 0.5274 0.0146,0-1|C 0.5669 0.0671 -0.4103,2-1|C -0.5764 0.2792 0.2539,3-2|C -1.8387 -0.2426 -0.3058,1-2,4-1|H 1.889 1.0936 0.9512,2-1|H 2.3433 1.1883 -0.7533,2-1|H 0.5426 -0.4836 -1.349,3-1|H -0.6124 0.8212 1.191,4-1|H -1.7619 -0.7896 -1.2603,5-1|H 2.4538 -1.1477 0.8601,0-1',
  '(E)-4-hydroxybut-2-enamide|C4H7NO2|15354767|3d|14|13|O 3.047 0.2047 0.5927|O -1.765 1.2778 -0.0414|N -2.5644 -0.861 0.243|C 2.2332 -0.3461 -0.4334,0-1|C 0.8517 0.2092 -0.3015,3-1|C -0.2298 -0.5539 -0.093,4-2|C -1.5726 0.0693 0.0335,1-2,2-1,5-1|H 2.6593 -0.0601 -1.3996,3-1|H 2.2624 -1.4377 -0.3559,3-1|H 0.7577 1.2889 -0.3853,4-1|H -0.1461 -1.6323 -0.0090,5-1|H -2.3832 -1.8582 0.3019,2-1|H -3.5316 -0.5725 0.3476,2-1|H 2.6908 -0.0969 1.4461,0-1',
  '(E)-4-hydroxybut-3-enoic acid|C4H6O3|19905155|3d|13|12|O -2.6851 0.5174 -0.2504|O -1.4217 -1.3523 0.0406|O 3.166 -0.3468 -0.1043|C -0.4043 0.8665 0.1882|C 0.8903 0.1646 0.4575,3-1|C -1.5173 -0.1351 -0.0109,0-1,1-2,3-1|C 1.9721 0.2857 -0.3207,2-1,4-2|H -0.3367 1.4927 -0.7082,3-1|H -0.6519 1.4979 1.048,3-1|H 0.9472 -0.4647 1.3424,4-1|H 1.9998 0.8973 -1.2127,6-1|H -3.4319 -0.1056 -0.3787,0-1|H 3.7645 -0.0791 -0.8234,2-1',
  '(E)-4-iminobut-2-enal|C4H5NO|21865092|3d|11|10|O 2.9393 -0.1781 -6.0E-4|N -2.9838 0.1823 -6.0E-4|C -0.5607 0.3465 7.0E-4|C 0.5807 -0.3471 6.0E-4,2-2|C -1.8318 -0.3986 0,1-2,2-1|C 1.8563 0.395 0,0-2,3-1|H -0.6001 1.4294 5.0E-4,2-1|H 0.6222 -1.4299 4.0E-4,3-1|H -1.7706 -1.5 1.0E-4,4-1|H 1.782 1.4954 0,5-1|H -3.7237 -0.5285 -0.0011,1-1',
  '(E)-4-ketobut-2-enamide|C4H5NO2|19036818|3d|12|11|O -1.7741 -1.2884 3.0E-4|O 3.2071 -0.2349 7.0E-4|N -2.6056 0.8571 5.0E-4|C -0.246 0.5504 -1.0E-4|C -1.5939 -0.0755 -3.0E-4,0-2,2-1,3-1|C 0.8423 -0.2265 -9.0E-4,3-2|C 2.1702 0.4179 -2.0E-4,1-2,5-1|H -0.1784 1.6334 7.0E-4,3-1|H 0.8072 -1.3093 -0.0016,5-1|H -2.4348 1.8578 6.0E-4,2-1|H -3.5779 0.5666 9.0E-4,2-1|H 2.1791 1.5206 5.0E-4,6-1',
  '(E)-4-ketobut-2-eneperoxoic acid|C4H4O4|23113035|3d|12|11|O 2.0628 -0.8256 2.0E-4|O 1.3 1.3579 0|O 3.3511 -0.1513 2.0E-4,0-1|O -3.6794 0.1842 4.0E-4|C -0.2078 -0.5119 -3.0E-4|C -1.3153 0.2369 0,4-2|C 1.1147 0.1511 -2.0E-4,0-1,1-2,4-1|C -2.6261 -0.4415 -2.0E-4,3-2,5-1|H -0.2421 -1.5963 -5.0E-4,4-1|H -1.307 1.3203 2.0E-4,5-1|H -2.6063 -1.5442 0,7-1|H 3.5144 -0.2476 0.9541,2-1',
  '(E)-[(2E)-2-carbamoyliminoethylidene]urea|C4H6N4O2|11286522|3d|16|15|O -3.2115 -1.2569 5.0E-4|O 3.2112 1.2569 4.0E-4|N -1.6889 0.5046 2.0E-4|N 1.689 -0.5048 1.0E-4|N -3.9432 0.8997 -5.0E-4|N 3.9436 -0.8992 -6.0E-4|C -0.6825 -0.2964 3.0E-4,2-2|C 0.6824 0.296 4.0E-4,3-2,6-1|C -2.9478 -0.0545 -4.0E-4,0-2,2-1,4-1|C 2.9478 0.0546 -3.0E-4,1-2,3-1,5-1|H -0.7335 -1.3982 -1.0E-4,6-1|H 0.7333 1.3979 3.0E-4,7-1|H -4.9238 0.6395 -4.0E-4,4-1|H -3.725 1.8904 -6.0E-4,4-1|H 4.924 -0.6387 -5.0E-4,5-1|H 3.7257 -1.89 -7.0E-4,5-1',
  '(E)-[(carboxyamino)hydrazono]carbamic acid|C2H4N4O4|20025883|3d|14|13|O 3.8396 0.7403 -0.0541|O 2.7887 -1.1481 -0.7376|O -3.7606 -0.8113 0.076|O -2.9301 1.1683 -0.6434|N 1.697 0.4461 0.5563|N 0.52 -0.2386 0.5954,4-1|N -0.6108 0.3222 0.1454,5-1|N -1.5611 -0.4643 0.3191,6-2|C 2.7621 -0.0853 -0.1284,0-1,1-2,4-1|C -2.7447 0.0707 -0.1287,2-1,3-2,7-1|H 1.7358 1.3347 1.0427,4-1|H 0.4826 -1.1566 1.0217,5-1|H 4.6117 0.3776 -0.5385,0-1|H -4.6206 -0.4558 -0.2345,2-1',
  '(E)-aminomethylenecarbamic acid|C2H4N2O2|20508449|3d|10|9|O 1.9394 0.9066 -3.0E-4|O 1.2537 -1.2497 -1.0E-4|N -0.2665 0.5277 4.0E-4|N -2.6074 0.1247 -2.0E-4|C -1.296 -0.2537 0,2-2,3-1|C 0.9768 -0.0556 3.0E-4,0-1,1-2,2-1|H -1.2028 -1.3535 -3.0E-4,4-1|H -3.3577 -0.5581 -9.0E-4,3-1|H -2.8714 1.104 -3.0E-4,3-1|H 2.8411 0.5203 -7.0E-4,0-1',
  '(E)-aminomethyleneurea|C2H5N3O|21272433|3d|11|10|O -1.221 1.2569 -1.0E-4|N 0.2714 -0.5317 2.0E-4|N -1.9895 -0.886 -1.0E-4|N 2.6133 -0.1363 -3.0E-4|C -0.9774 0.0503 0,0-2,1-1,2-1|C 1.3032 0.2468 3.0E-4,1-2,3-1|H 1.2143 1.3469 2.0E-4,5-1|H -1.789 -1.8804 0,2-1|H -2.9652 -0.6085 -2.0E-4,2-1|H 3.366 0.5438 4.0E-4,3-1|H 2.8738 -1.1165 0,3-1',
  '(E)-bis(isocyanatomethyl)diazene|C4H4N4O2|24976808|3d|14|13|O 5.0121 0.3665 -0.0117|O -5.012 -0.367 -0.0118|N 0.489 -0.3874 0.0115|N -0.4891 0.3879 0.0116,2-2|N 2.8768 -0.6155 -0.0038|N -2.8769 0.6155 -0.0038|C 1.7632 0.3446 0.0115,2-1,4-1|C -1.7631 -0.3443 0.0119,3-1,5-1|C 3.9426 -0.1232 -0.0077,0-2,4-2|C -3.9426 0.123 -0.0078,1-2,5-2|H 1.8199 0.9753 0.9095,6-1|H 1.8107 0.9929 -0.8746,6-1|H -1.8198 -0.9745 0.9103,7-1|H -1.8106 -0.993 -0.8738,7-1',
  '(E)-but-1-en-3-yn-1-ol|C4H4O|12970948|3d|9|8|O -2.4271 0.0187 0|C -0.1135 -0.5133 0|C -1.1075 0.3781 0,0-1,1-2|C 1.2477 -0.1093 0,1-1|C 2.4005 0.2259 0,3-3|H -0.333 -1.5761 0,1-1|H -0.9738 1.4513 0,2-1|H -2.9457 0.8422 0,0-1|H 3.4231 0.5234 -1.0E-4,4-1',
  '(E)-but-1-ene-1,3-diol|C4H8O2|15160088|3d|14|13|O 1.6717 1.2177 -0.1058|O -2.7318 -0.0417 -0.1751|C 1.0193 0.0239 0.3185,0-1|C 1.8584 -1.1779 -0.0948,2-1|C -0.3374 -0.0151 -0.3194,2-1|C -1.4803 -0.0068 0.3767,1-1,4-2|H 0.946 0.0607 1.4107,2-1|H 1.3985 -2.1174 0.2281,3-1|H 1.9989 -1.2141 -1.1814,3-1|H 2.859 -1.1107 0.3463,3-1|H -0.3851 -0.0445 -1.4054,4-1|H -1.5202 0.0255 1.4573,5-1|H 1.8087 1.1652 -1.0675,0-1|H -3.368 -0.0267 0.5611,1-1',
  '(E)-but-2-enamidine|C4H8N2|21675747|3d|14|13|N 2.1149 -0.9072 3.0E-4|N 1.3094 1.2851 0|C -0.3246 -0.5097 -2.0E-4|C -1.3849 0.3092 2.0E-4,2-2|C 1.0825 6.0E-4 -3.0E-4,0-1,1-2,2-1|C -2.7972 -0.178 0,3-1|H -0.4522 -1.5878 -5.0E-4,2-1|H -1.2564 1.3877 5.0E-4,3-1|H -3.3192 0.1938 -0.887,5-1|H -3.3192 0.1933 0.8872,5-1|H -2.8601 -1.2708 -3.0E-4,5-1|H 1.9487 -1.9082 -4.0E-4,0-1|H 3.0823 -0.6022 -1.0E-4,0-1|H 2.3236 1.4396 3.0E-4,1-1',
  '(E)-but-2-ene-1,1,4-triol|C4H8O3|20347496|3d|15|14|O 2.0834 1.3047 0.1539|O 2.4092 -1.0103 0.0385|O -3.1189 0.5577 -0.0972|C 1.562 0.0718 -0.3241,0-1,1-1|C 0.2287 -0.1482 0.3196,3-1|C -0.9171 -0.2754 -0.3661,4-2|C -2.2472 -0.5003 0.2754,2-1,5-1|H 1.477 0.1143 -1.4162,3-1|H 0.2081 -0.2055 1.4055,4-1|H -0.8993 -0.2222 -1.4518,5-1|H -2.6732 -1.4451 -0.0762,6-1|H -2.1806 -0.5285 1.3677,6-1|H 2.696 1.6385 -0.5234,0-1|H 3.0806 -1.0949 -0.6596,1-1|H -3.9807 0.3762 0.3151,2-1',
  '(E)-but-2-ene-1,2,3,4-tetrol|C4H8O4|22027521|3d|16|15|O 0.7658 -1.6521 -0.2932|O -0.7661 1.6523 -0.2931|O 2.6459 0.1797 0.8695|O -2.6459 -0.18 0.8695|C 0.6133 -0.2762 -0.2838,0-1|C -0.6132 0.2763 -0.2836,1-1,4-2|C 1.8946 0.5062 -0.2926,2-1,4-1|C -1.8945 -0.5062 -0.2927,3-1,5-1|H 1.7299 1.5877 -0.2993,6-1|H 2.4857 0.2447 -1.1767,6-1|H -1.7298 -1.5877 -0.2996,7-1|H -2.4855 -0.2446 -1.1768,7-1|H 1.7193 -1.8443 -0.2814,0-1|H -1.7196 1.8443 -0.2811,1-1|H 3.4782 0.6803 0.8213,2-1|H -3.4781 -0.6806 0.8211,3-1',
  '(E)-but-2-enedihydroxamic acid|C4H6N2O4|18934267|3d|16|15|O 2.0801 1.4319 2.0E-4|O -2.0794 -1.4317 2.0E-4|O 4.2005 -0.2525 -0.0018|O -4.2006 0.2518 0.0021|N 2.8845 -0.7353 0.0014,2-1|N -2.8848 0.735 -0.0015,3-1|C 0.5417 -0.3928 -4.0E-4|C -0.5419 0.3934 -1.0E-4,6-2|C 1.8989 0.2187 0.0021,0-2,4-1,6-1|C -1.8989 -0.2185 -0.0021,1-2,5-1,7-1|H 0.4688 -1.4754 -0.0026,6-1|H -0.469 1.476 0.0020,7-1|H 2.7642 -1.7385 0.0845,4-1|H -2.7648 1.7382 -0.0851,5-1|H 4.4 -0.3041 -0.9519,2-1|H -4.3999 0.3036 0.9523,3-1',
  '(E)-but-2-enehydroxamic acid|C4H7NO2|12551466|3d|14|13|O -0.7455 1.3789 3.0E-4|O -2.9049 -0.2554 0.0016|N -1.6006 -0.7685 -0.0013,1-1|C 0.7483 -0.4807 9.0E-4|C 1.8585 0.2691 -4.0E-4,3-2|C -0.5932 0.162 -0.0016,0-2,2-1,3-1|C 3.2375 -0.3053 6.0E-4,4-1|H 0.805 -1.5643 0.0023,3-1|H 1.7948 1.3539 -0.0026,4-1|H 3.7816 0.0345 0.8871,6-1|H 3.7816 0.0313 -0.8871,6-1|H 3.2317 -1.3999 0.0026,6-1|H -1.5032 -1.7741 0.0831,2-1|H -3.1077 -0.2966 -0.9484,1-1',
  '(E)-but-2-eneperoxoic acid hydroxy ester|C4H6O4|20829018|3d|14|13|O 1.0852 -0.9235 -0.1987|O 0.4279 1.2895 -0.3462|O 2.396 -0.3287 -0.4055,0-1|O 2.9053 0.2257 0.8346,2-1|C -2.2302 0.3132 0.0502|C -1.1536 -0.4826 0.0091,4-2|C -3.6196 -0.1947 0.2567,4-1|C 0.1891 0.1012 -0.2002,0-1,1-2,5-1|H -2.1281 1.3886 -0.0689,4-1|H -1.2408 -1.5575 0.1265,5-1|H -4.2467 0.0786 -0.5975,6-1|H -3.6517 -1.283 0.3691,6-1|H -4.0501 0.254 1.1571,6-1|H 2.6088 1.1356 0.6645,3-1',
  '(E)-but-2-ene|C4H4|44144405|2d|8|7|C 2.866 -0.25|C 3.732 0.25,0-2|C 2.0 0.25,0-1|C 4.5981 -0.25,1-1|H 2.866 -0.87,0-1|H 3.732 0.87,1-1|H 1.4631 0.56,2-1|H 5.135 -0.56,3-1',
  '(E)-but-2-enoic acid amino ester|C4H7NO2|15650359|3d|14|13|O 1.5301 -0.8249 3.0E-4|O 0.798 1.3765 1.0E-4|N 2.8633 -0.2432 6.0E-4,0-1|C -1.8395 0.2811 0|C -0.7323 -0.4723 -0.0012,3-2|C -3.2205 -0.2883 8.0E-4,3-1|C 0.6009 0.1711 -7.0E-4,0-1,1-2,4-1|H -1.7709 1.3657 0.0010,3-1|H -0.7866 -1.5558 -0.0019,4-1|H -3.2186 -1.3829 1.0E-4,5-1|H -3.7628 0.0512 0.8886,5-1|H -3.7642 0.0524 -0.8856,5-1|H 3.2666 -0.7006 -0.8156,2-1|H 3.2657 -0.6998 0.8178,2-1',
  '(E)-carbamoyliminocarbamic acid|C2H3N3O3|20448888|3d|11|10|O -2.6227 0.9349 0|O 2.006 1.2565 -1.0E-4|O -2.0393 -1.2526 -1.0E-4|N 0.4264 -0.454 0|N -0.4355 0.4483 1.0E-4,3-2|N 2.6679 -0.9236 0|C 1.7043 0.0626 1.0E-4,1-2,3-1,5-1|C -1.7071 -0.0721 1.0E-4,0-1,2-2,4-1|H 2.4175 -1.9067 -2.0E-4,5-1|H 3.6564 -0.6958 -3.0E-4,5-1|H -3.5418 0.5921 -4.0E-4,0-1',
  '(E)-carbamoyloximinocarbamic acid|C2H3N3O4|22364287|3d|12|11|O 1.1296 0.7472 2.0E-4|O -3.2975 0.7281 -0.0010|O 2.1711 -1.3132 6.0E-4|O -2.2922 -1.3003 -8.0E-4|N 3.3741 0.644 -0.0010|N -0.0367 -0.027 8.0E-4,0-1|N -1.0588 0.6852 0.0013,5-2|C 2.2112 -0.0867 -4.0E-4,0-1,2-2,4-1|C -2.2009 -0.0774 4.0E-4,1-1,3-2,6-1|H 4.2821 0.1919 -0.0011,4-1|H 3.361 1.6584 -0.0013,4-1|H -4.1306 0.2102 -0.0023,1-1',
  '(E)-carbethoxyiminocarbamic acid|C4H6N2O4|21584403|3d|16|15|O -1.8222 0.4131 7.0E-4|O -0.8665 -1.672 -3.0E-4|O 3.6474 -0.5688 -3.0E-4|O 2.7008 1.4879 -3.0E-4|N 0.4073 0.2797 0.0011|N 1.4107 -0.4616 1.0E-4,4-2|C -3.1198 -0.1928 -7.0E-4,0-1|C -4.1721 0.8955 -5.0E-4,6-1|C -0.7601 -0.4492 7.0E-4,0-1,1-2,4-1|C 2.5745 0.2682 -6.0E-4,2-1,3-2,5-1|H -3.231 -0.8148 -0.8957,6-1|H -3.2322 -0.8165 0.8931,6-1|H -4.0622 1.5376 0.8796,7-1|H -4.061 1.5391 -0.8793,7-1|H -5.1782 0.4668 -0.0015,7-1|H 4.4952 -0.0752 -2.0E-4,2-1',
  '(E)-carbomethoxyiminocarbamic acid|C3H4N2O4|22000833|3d|13|12|O -2.2127 0.7691 4.0E-4|O -1.5001 -1.4111 -3.0E-4|O 3.1099 -0.8281 0|O 2.4032 1.3229 -4.0E-4|N -0.0128 0.3831 0.0010|N 0.8998 -0.4674 1.0E-4,4-2|C -3.5708 0.3146 -0.0010,0-1|C -1.2555 -0.2084 7.0E-4,0-1,1-2,4-1|C 2.1391 0.1254 -5.0E-4,2-1,3-2,5-1|H -4.2225 1.1923 -0.0010,6-1|H -3.7739 -0.2736 0.8989,6-1|H -3.7724 -0.2726 -0.902,6-1|H 4.0082 -0.434 0,2-1',
  '(E)-chloro-[(2E)-2-chloroiminoethylidene]amine|C2H2Cl2N2|11029838|3d|8|7|Cl 3.147 -0.2662 -3.0E-4|Cl -3.1469 0.2661 -4.0E-4|N 1.6479 0.6159 -1.0E-4,0-1|N -1.6479 -0.6159 -1.0E-4,1-1|C 0.7009 -0.2532 4.0E-4,2-2|C -0.7009 0.2532 6.0E-4,3-2,4-1|H 0.8112 -1.3525 5.0E-4,4-1|H -0.8112 1.3526 7.0E-4,5-1',
  '(E)-diazenyl(ethylidene)amine|C2H5N3|18005909|3d|10|9|N -0.0384 -0.34 -1.0E-4|N -1.1809 0.4473 0,0-1|N -2.1842 -0.2878 0,1-2|C 2.3832 -0.2183 0|C 1.0203 0.3988 0,0-2,3-1|H 2.9238 0.1188 0.8882,3-1|H 2.3203 -1.3092 -2.0E-4,3-1|H 2.924 0.1192 -0.8878,3-1|H 0.973 1.5027 1.0E-4,4-1|H -3.0514 0.2604 1.0E-4,2-1',
  '(E)-diazenyl(hydroperoxy)diazene|H2N4O2|20751744|3d|8|7|O -1.6139 0.5195 1.0E-4|O -2.8201 -0.2836 1.0E-4,0-1|N -0.4841 -0.2995 -2.0E-4,0-1|N 0.5647 0.3696 -1.0E-4,2-2|N 1.6526 -0.4877 0,3-1|N 2.7008 0.1817 1.0E-4,4-2|H -3.4363 0.468 5.0E-4,1-1|H 3.5314 -0.4207 2.0E-4,5-1',
  '(E)-dichloromethyl(ethylidene)amine|C3H5Cl2N|22980641|3d|11|10|Cl 1.5354 -1.5734 -0.1622|Cl 2.0711 1.2834 -0.0906|N -0.3589 0.2824 -0.293|C 0.9146 0.0079 0.3642,0-1,1-1,2-1|C -1.3932 -0.1082 0.3643,2-2|C -2.7691 0.1079 -0.1827,4-1|H 0.8473 0.0079 1.4572,3-1|H -1.3238 -0.6145 1.3432,4-1|H -3.3409 0.7107 0.5273,5-1|H -2.7323 0.6152 -1.1498,5-1|H -3.2612 -0.8616 -0.2943,5-1',
  '(E)-dihydroperoxydiazene|H2N2O4|23404564|3d|8|7|O -1.6403 0.5282 -2.0E-4|O 1.6401 -0.5282 -2.0E-4|O -2.8673 -0.2428 -2.0E-4,0-1|O 2.8676 0.2424 -2.0E-4,1-1|N -0.5327 -0.3202 4.0E-4,0-1|N 0.5326 0.3206 4.0E-4,1-1,4-2|H -2.9484 -0.2951 0.967,2-1|H 2.9486 0.2947 0.967,3-1',
  '(E)-diisocyanodiazene|C2N4|22496826|3d|6|5|N -0.3707 0.4987 0.0011|N 0.3713 -0.5014 0.0011,0-2|N -1.7803 0.134 -1.0E-4,0-1|N 1.7804 -0.1345 0,1-1|C -2.9177 -0.1439 -0.0011,2-3|C 2.9171 0.1471 -0.0011,3-3',
  '(E)-dimethylaminomethylenecarbamic acid|C4H8N2O2|21326474|3d|16|15|O -2.7631 -0.9067 -0.0382|O -2.1338 1.263 0.0846|N 1.7903 0.0127 -0.0644|N -0.5686 -0.4699 -0.0517|C 2.8131 1.048 -0.0178,2-1|C 2.243 -1.3613 0.1027,2-1|C 0.4449 0.335 -0.0208,2-1,3-2|C -1.8259 0.0791 0.0056,0-1,1-2,3-1|H 3.0414 1.3034 1.0217,4-1|H 2.4794 1.9548 -0.5336,4-1|H 3.7358 0.7182 -0.5066,4-1|H 1.6065 -2.0542 -0.4574,5-1|H 2.2152 -1.639 1.1611,5-1|H 3.2669 -1.4948 -0.2619,5-1|H 0.2993 1.4292 0.0306,6-1|H -3.6744 -0.5456 0.0010,0-1',
  '(E)-ethoxy(ethylidene)amine|C4H9NO|9601338|3d|15|14|O -0.5773 -0.362 0|N 0.6019 0.3958 -2.0E-4,0-1|C -1.6783 0.5342 0,0-1|C -2.9643 -0.2646 1.0E-4,2-1|C 1.6082 -0.4126 -2.0E-4,1-2|C 3.0099 0.1092 2.0E-4,4-1|H -1.6356 1.1696 0.8919,2-1|H -1.6356 1.1694 -0.8921,2-1|H -3.8353 0.3968 2.0E-4,3-1|H -3.0145 -0.9148 -0.8795,3-1|H -3.0143 -0.9149 0.8797,3-1|H 1.4823 -1.5097 -1.0E-4,4-1|H 3.5265 -0.2649 -0.8873,5-1|H 3.5257 -0.264 0.8887,5-1|H 3.022 1.2018 -3.0E-4,5-1',
  '(E)-ethylidene(methoxymethyl)amine|C4H9NO|18734705|3d|15|14|O 1.9529 -0.3968 -0.2881|N -0.4851 0.1152 -0.2218|C 0.6441 -0.7305 0.1919,0-1,1-1|C -1.6186 -0.2987 0.2267,1-2|C -2.8809 0.4388 -0.0912,3-1|C 2.3877 0.872 0.1825,0-1|H 0.6943 -0.777 1.2881,2-1|H 0.4633 -1.7537 -0.1598,2-1|H -1.7151 -1.2001 0.8575,3-1|H 3.4021 1.0455 -0.1866,5-1|H 2.4067 0.8908 1.2764,5-1|H 1.74 1.6674 -0.1978,5-1|H -3.3485 0.7582 0.8437,4-1|H -2.6793 1.3106 -0.7181,4-1|H -3.5641 -0.2379 -0.6108,4-1',
  '(E)-ethylidene-[(E)-ethylideneamino]oxy-amine|C4H8N2O|23181680|3d|15|14|O -1.0E-4 0.4058 0|N 1.1484 -0.3914 1.0E-4,0-1|N -1.1483 -0.3915 0,0-1|C 3.5649 -0.1916 -1.0E-4|C -3.5649 -0.1915 0|C 2.1829 0.3802 0,1-2,3-1|C -2.1829 0.3801 0,2-2,4-1|H 4.0943 0.1634 0.8878,3-1|H 4.0941 0.1632 -0.8881,3-1|H 3.5379 -1.2839 1.0E-4,3-1|H -4.0943 0.1634 -0.8879,4-1|H -4.0943 0.1633 0.888,4-1|H -3.5379 -1.2838 -1.0E-4,4-1|H 2.0967 1.4812 0,5-1|H -2.0966 1.4812 0,6-1',
  '(E)-ethylidene-[(methyleneamino)methyl]amine|C4H8N2|20742847|3d|14|13|N -0.613 0.3269 0.0013|N 1.7746 0.4681 3.0E-4|C 0.6309 -0.4511 9.0E-4,0-1,1-1|C -1.6683 -0.4108 2.0E-4,0-2|C -3.031 0.2064 -0.0014,3-1|C 2.9068 -0.1395 -0.0014,1-2|H 0.6688 -1.0857 0.8961,2-1|H 0.6681 -1.0862 -0.894,2-1|H -1.622 -1.5142 -9.0E-4,3-1|H -3.5734 -0.1324 0.885,4-1|H -2.9683 1.2972 5.0E-4,4-1|H -3.57 -0.1295 -0.8909,4-1|H 3.8411 0.4429 -0.0021,5-1|H 3.0076 -1.2382 -0.0024,5-1',
  '(E)-ethylideneurea|C3H6N2O|23500947|3d|12|11|O -1.2832 1.2371 2.0E-4|N 0.2798 -0.4896 -1.0E-4|N -1.9647 -0.9353 1.0E-4|C 2.6824 -0.1844 3.0E-4|C 1.2769 0.3308 -4.0E-4,1-2,3-1|C -0.9913 0.0413 -2.0E-4,0-2,1-1,2-1|H 1.1546 1.4281 -7.0E-4,4-1|H 3.1962 0.1922 0.8885,3-1|H 2.7007 -1.2769 4.0E-4,3-1|H 3.197 0.192 -0.8875,3-1|H -1.724 -1.9208 2.0E-4,2-1|H -2.9509 -0.6976 4.0E-4,2-1',
  '(E)-ethyloximino-(2-hydrazino-2-keto-ethyl)-oxido-ammonium|C4H10N4O3|23260882|3d|21|20|O -1.5132 0.2808 -0.1716|O 1.3764 -0.0733 1.276|O 0.0743 -2.7534 0.0132|N -0.3326 -1.5527 -0.1719,2-1|N 2.2927 0.943 -0.6028|N -1.4393 -1.0622 0.2314,0-1,3-2|N 3.1835 1.6975 0.1326,4-1|C 0.5278 -0.6361 -0.911,3-1|C 1.4292 0.0862 0.0591,1-2,4-1,7-1|C -2.7486 0.8102 0.2844,0-1|C -2.8502 2.26 -0.1393,9-1|H 1.1742 -1.2664 -1.5383,7-1|H 0.0133 0.0245 -1.6137,7-1|H -3.5764 0.2376 -0.1488,9-1|H -2.7986 0.7381 1.3768,9-1|H -2.0199 2.8416 0.2749,10-1|H -2.7875 2.3484 -1.229,10-1|H -3.7927 2.7008 0.1971,10-1|H 2.2981 1.0432 -1.6131,4-1|H 4.1149 1.4845 -0.2221,6-1|H 3.0093 2.6736 -0.1031,6-1',
  '(E)-hydrazinomethyleneurea|C2H6N4O|23295727|3d|13|12|O -1.8885 1.1255 -0.0557|N 2.1498 0.5075 0.0564|N -0.0941 -0.3571 0.0373|N 2.7299 -0.7359 -0.0746,1-1|N -2.2511 -1.1208 0.0184|C 0.7817 0.5956 0.0219,1-1,2-2|C -1.4279 -0.0148 -0.0037,0-2,2-1,4-1|H 0.4745 1.6559 -0.0107,5-1|H 2.7407 1.3291 -0.0205,1-1|H 3.6311 -0.7241 0.4009,3-1|H 2.9345 -0.8958 -1.0602,3-1|H -1.8717 -2.0607 0.0608,4-1|H -3.261 -1.0278 -0.0070,4-1',
  '(E)-hydrazonocarbamic acid|CH3N3O2|22628739|3d|9|8|O 1.8537 -0.9442 -2.0E-4|O 1.2246 1.2307 -1.0E-4|N -0.3425 -0.5044 2.0E-4|N -1.223 0.3764 -1.0E-4,2-2|N -2.4302 -0.202 -1.0E-4,3-1|C 0.9175 0.0435 3.0E-4,0-1,1-2,2-1|H -2.4855 -1.213 7.0E-4,4-1|H -3.2515 0.39 2.0E-4,4-1|H 2.7655 -0.5825 -5.0E-4,0-1',
  '(E)-hydroxy-nitroimino-oxido-ammonium|HN3O4|15783253|3d|8|7|O 0.8421 -1.3387 -0.1084|O 2.3341 0.4122 0.03|O -1.6268 -0.1727 1.0815|O -1.6439 0.0258 -1.0884|N 1.1077 0.0569 0.0033,0-1,1-1|N 0.091 0.8251 0.0655,4-2|N -1.1042 0.1914 0.0166,2-1,3-2,5-1|H 1.7416 -1.7057 -0.1387,0-1',
  '(E)-methoxy(2-methoxyethylidene)amine|C4H9NO2|22963490|3d|16|15|O -2.1242 0.2543 -0.4279|O 2.2416 -0.1459 -0.4545|N 1.1207 0.0432 0.3654,1-1|C -1.2551 -0.4501 0.436,0-1|C 0.0962 -0.4901 -0.2115,2-2,3-1|C -3.4416 0.3454 0.1052,0-1|C 3.3623 0.4431 0.1873,1-1|H -1.1917 0.0465 1.4099,3-1|H -1.6029 -1.4806 0.5611,3-1|H 0.1708 -0.9987 -1.1894,4-1|H -4.0632 0.8952 -0.6065,5-1|H -3.4321 0.8883 1.0552,5-1|H -3.8669 -0.6531 0.2446,5-1|H 4.2404 0.2992 -0.4476,6-1|H 3.5445 -0.0383 1.1532,6-1|H 3.2011 1.5168 0.3257,6-1',
  '(E)-methoxy(propylidene)amine|C4H9NO|13195591|3d|15|14|O 1.6665 0.342 0.3806|N 0.581 -0.3106 -0.2195,0-1|C -1.8208 -0.5817 0.0346|C -2.7758 0.5521 -0.2849,2-1|C -0.4872 -0.0268 0.4475,1-2,2-1|C 2.8363 0.025 -0.3584,0-1|H -2.2118 -1.1744 0.8677,2-1|H -1.7011 -1.2377 -0.8334,2-1|H -2.9135 1.2078 0.5815,3-1|H -3.7543 0.1576 -0.5752,3-1|H -2.3938 1.1655 -1.1078,3-1|H -0.4658 0.6215 1.3421,4-1|H 3.6869 0.5315 0.1052,5-1|H 2.7402 0.3735 -1.3914,5-1|H 3.0174 -1.0543 -0.3399,5-1',
  '(E)-methoxy-[(2E)-2-methyloximinoethylidene]amine|C4H8N2O2|20811113|3d|16|15|O 2.8271 -0.5155 2.0E-4|O -2.8272 0.5155 1.0E-4|N 1.7285 0.3544 -2.0E-4,0-1|N -1.7284 -0.3542 -1.0E-4,1-1|C 0.6541 -0.3521 3.0E-4,2-2|C -0.6541 0.3523 4.0E-4,3-2,4-1|C 4.011 0.2679 -4.0E-4,0-1|C -4.0109 -0.2683 -4.0E-4,1-1|H 0.6197 -1.4546 9.0E-4,4-1|H -0.6198 1.4548 8.0E-4,5-1|H 4.8721 -0.4056 -2.0E-4,6-1|H 4.054 0.8934 0.8967,6-1|H 4.0537 0.8926 -0.898,6-1|H -4.8723 0.405 -1.0E-4,7-1|H -4.0536 -0.8939 0.8967,7-1|H -4.0535 -0.893 -0.8981,7-1',
  '(E)-methoxymethylenecarbamic acid|C3H5NO3|20367929|3d|12|11|O -1.9988 0.5143 3.0E-4|O 2.5193 0.7715 8.0E-4|O 1.6416 -1.3143 2.0E-4|N 0.2881 0.592 -8.0E-4|C -3.1279 -0.3643 5.0E-4,0-1|C -0.7964 -0.0992 -6.0E-4,0-1,3-2|C 1.4741 -0.0999 -4.0E-4,1-1,2-2,3-1|H -4.0348 0.2461 -3.0E-4,4-1|H -3.1231 -0.9864 0.9008,4-1|H -3.1225 -0.9878 -0.8988,4-1|H -0.858 -1.1993 -2.0E-4,5-1|H 3.3826 0.3057 0.0018,1-1',
  '(E)-methyloximinocarbamic acid|C2H4N2O3|19429900|3d|11|10|O 1.9478 0.5598 3.0E-4|O -2.4738 0.7663 9.0E-4|O -1.5739 -1.311 2.0E-4|N 0.7441 -0.1545 -6.0E-4,0-1|N -0.2402 0.6088 -9.0E-4,3-2|C 3.016 -0.375 6.0E-4,0-1|C -1.42 -0.0944 -4.0E-4,1-1,2-2,4-1|H 3.9596 0.177 0.0013,5-1|H 2.9753 -0.9999 -0.8969,5-1|H 2.9743 -1.0005 0.8977,5-1|H -3.3324 0.2918 0.0019,1-1',
  '(E)-prop-1-ene-1,3-diol|C3H6O2|10313160|3d|11|10|O -2.2168 -0.5208 -0.1248|O 2.3587 -0.2806 0.0412|C -1.3089 0.5633 0.0122,0-1|C 0.0291 0.0236 0.3961,2-1|C 1.1379 0.2145 -0.3246,1-1,3-2|H -1.6853 1.2431 0.7827,2-1|H -1.279 1.1044 -0.9386,2-1|H 0.0835 -0.545 1.3211,3-1|H 1.1915 0.7659 -1.2511,4-1|H -2.3022 -0.9487 0.7444,0-1|H 2.2553 -0.7664 0.8776,1-1',
  '(E)-prop-2-ene-1,1,3-triol|C3H6O3|18985137|3d|12|11|O -1.3007 -1.2884 0.1307|O -1.8744 0.9674 0.3528|O 2.6328 0.1563 0.1292|C -1.1196 0.0197 -0.3916,0-1,1-1|C 0.3213 0.4379 -0.3424,3-1|C 1.3406 -0.2929 0.1213,2-1,4-2|H -1.4516 0.0369 -1.4362,3-1|H 0.5395 1.4304 -0.7325,4-1|H 1.2524 -1.2897 0.5286,5-1|H -2.0867 -1.6639 -0.3012,0-1|H -2.7645 0.9949 -0.0375,1-1|H 3.1779 -0.5533 0.5118,2-1',
  '(E,1E)-3-nitroacrylaldoxime|C3H4N2O3|15208243|3d|12|11|O 3.0686 0.7965 -9.0E-4|O 2.1848 -1.2208 -4.0E-4|O -3.7593 0.3189 -9.0E-4|N 2.1027 0.0174 0,0-1,1-2|N -2.6198 -0.4896 -2.0E-4,2-1|C -0.2061 -0.2794 0.0010|C 0.8045 0.5863 9.0E-4,3-1,5-2|C -1.5755 0.2707 6.0E-4,4-2,5-1|H -0.1282 -1.3605 9.0E-4,5-1|H 0.7805 1.6656 8.0E-4,6-1|H -1.663 1.3729 7.0E-4,7-1|H -4.4696 -0.3448 -0.0015,2-1',
  '(E,1E)-but-2-enal hydrazone|C4H8N2|10887823|3d|14|13|N -1.7956 -0.4676 0.0013|N -2.9161 0.2796 -0.0010,0-1|C 1.7038 0.4175 8.0E-4|C 0.6232 -0.372 -0.0012,2-2|C 3.1027 -0.1051 -3.0E-4,2-1|C -0.718 0.2476 3.0E-4,0-2,3-1|H 1.5954 1.4991 0.0033,2-1|H 0.6921 -1.4534 -0.0036,3-1|H 3.6342 0.2548 -0.8864,4-1|H 3.137 -1.1992 -0.0028,4-1|H 3.634 0.2508 0.8878,4-1|H -0.7421 1.3543 0.0031,5-1|H -3.7133 -0.3101 -0.2324,1-1|H -2.8667 1.0158 -0.7042,1-1',
  '(E,1E)-but-2-enal oxime|C4H7NO|11194292|3d|13|12|O -2.9369 0.3148 -7.0E-4|N -1.8081 -0.509 -2.0E-4,0-1|C 1.736 0.3825 0|C 3.1539 -0.0872 -6.0E-4,2-1|C 0.6076 -0.3386 5.0E-4,2-2|C -0.7525 0.2375 0.0010,1-2,4-1|H 1.6352 1.4675 0,2-1|H 3.2147 -1.1799 -6.0E-4,3-1|H 3.6723 0.286 -0.8888,3-1|H 3.6731 0.286 0.8871,3-1|H 0.6657 -1.4234 3.0E-4,4-1|H -0.8141 1.3405 0.0014,5-1|H -3.656 -0.3393 -0.0015,0-1',
  '(N\'-methylamidino)urea|C3H8N4O|39428|3d|16|15|O -1.4764 1.3904 -4.0E-4|N -0.5226 -0.7525 -4.0E-4|N 1.235 0.7542 2.0E-4|N 1.6408 -1.606 -2.0E-4|N -2.8116 -0.4789 0.0010|C 0.8507 -0.4807 0,1-1,2-2,3-1|C -1.5856 0.1661 -6.0E-4,0-2,1-1,4-1|C 2.6697 1.0073 4.0E-4,2-1|H -0.7816 -1.7352 -6.0E-4,1-1|H 2.6533 -1.5553 -2.0E-4,3-1|H 1.2304 -2.5336 -6.0E-4,3-1|H 2.8397 2.0885 7.0E-4,7-1|H 3.1492 0.6007 -0.8961,7-1|H 3.149 0.6002 0.8968,7-1|H -2.8833 -1.4908 9.0E-4,4-1|H -3.68 0.0457 0.0016,4-1',
  '(N,N\'-dimethylamidino)carbamic acid|C4H9N3O2|23538021|3d|18|17|O 2.6962 -1.059 -9.0E-4|O 2.0779 1.1197 3.0E-4|N -1.8828 -0.773 1.0E-4|N 0.4841 -0.6035 2.0E-4|N -0.6418 1.328 0.0010|C -0.7662 0.0466 7.0E-4,2-1,3-1,4-2|C -1.9534 -2.2118 -2.0E-4,2-1|C -1.7823 2.2177 -0.0013,4-1|C 1.7683 -0.0648 1.0E-4,0-1,1-2,3-1|H -2.7873 -0.3077 0.0037,2-1|H 0.4578 -1.6188 -2.0E-4,3-1|H -1.4721 -2.6236 -0.8923,6-1|H -2.999 -2.5344 -6.0E-4,6-1|H -1.4724 -2.624 0.8918,6-1|H -2.2982 2.1923 0.9634,7-1|H -2.4909 1.962 -0.7956,7-1|H -1.4452 3.2438 -0.1763,7-1|H 3.611 -0.7045 -0.0011,0-1',
  '(N,N\'-dimethylamidino)urea|C4H10N4O|23538022|3d|19|18|O -2.028 1.2082 1.0E-4|N 1.8431 -0.7907 3.0E-4|N -0.5309 -0.5999 -4.0E-4|N 0.7321 1.3284 -3.0E-4|N -2.8093 -0.9516 4.0E-4|C 0.7256 0.0325 -5.0E-4,1-1,2-1,3-2|C 1.8503 -2.2354 1.0E-4,1-1|C -1.8023 0 -1.0E-4,0-2,2-1,4-1|C 2.0194 2.0084 4.0E-4,3-1|H 2.7628 -0.359 7.0E-4,1-1|H -0.532 -1.6149 -3.0E-4,2-1|H 1.354 -2.6271 0.893,6-1|H 2.8819 -2.6004 4.0E-4,6-1|H 1.3546 -2.6268 -0.8933,6-1|H 2.6008 1.7693 -0.8961,8-1|H 2.5997 1.7693 0.8976,8-1|H 1.8497 3.0897 3.0E-4,8-1|H -2.6063 -1.9455 4.0E-4,4-1|H -3.7868 -0.6802 8.0E-4,4-1',
  '(NE)-N-(1-aminoethylidene)carbamic acid methyl ester|C4H8N2O2|13118354|3d|16|15|O -1.4055 -0.6517 -0.5137|O -1.1996 1.3495 0.587|N 0.5191 0.4635 -0.7061|N 2.836 -0.1586 -0.4485|C 1.5188 -0.0643 -0.0658,2-2,3-1|C 1.2048 -0.6382 1.2997,4-1|C -0.729 0.4737 -0.1313,0-1,1-2,2-1|C -2.7447 -0.7739 -0.0215,0-1|H 0.4778 -1.4515 1.2198,5-1|H 2.1076 -1.0518 1.7609,5-1|H 0.825 0.1415 1.9666,5-1|H 3.1433 0.206 -1.3438,3-1|H 3.5422 -0.5888 0.1392,3-1|H -2.7436 -0.8089 1.0721,7-1|H -3.1622 -1.7099 -0.4021,7-1|H -3.3581 0.057 -0.3825,7-1',
  '(NE)-N-(2-amino-2-keto-ethylidene)carbamic acid methyl ester|C4H6N2O3|10240827|3d|15|14|O 2.2639 0.7581 0.2009|O -2.4787 1.293 -0.3014|O 1.6157 -1.3816 -0.3064|N 0.0775 0.3285 0.0677|N -3.2247 -0.7977 0.3982|C -0.9251 -0.4532 -0.1283,3-2|C -2.2986 0.1205 -0.0183,1-2,4-1,5-1|C 1.3353 -0.2172 -0.0405,0-1,2-2,3-1|C 3.6347 0.3496 0.128,0-1|H -0.8641 -1.5243 -0.3863,5-1|H 4.2603 1.2206 0.3403,8-1|H 3.8682 -0.014 -0.8772,8-1|H 3.8401 -0.4213 0.8767,8-1|H -4.1997 -0.5405 0.5109,4-1|H -2.9825 -1.76 0.612,4-1',
  '(NE)-N-(aminomethylene)carbamic acid ethyl ester|C4H8N2O2|20512476|3d|16|15|O 1.1077 0.4382 9.0E-4|O -0.0143 -1.5609 -1.0E-4|N -1.1238 0.4897 0.0010|N -3.4973 0.5753 -9.0E-4|C 2.3518 -0.2714 -8.0E-4,0-1|C 3.4893 0.7275 -7.0E-4,4-1|C -0.0219 -0.334 0.0011,0-1,1-2,2-1|C -2.2915 -0.0642 -5.0E-4,2-2,3-1|H 2.4131 -0.9023 0.8929,4-1|H 2.4117 -0.9005 -0.8959,4-1|H 3.4309 1.3781 -0.8795,5-1|H 3.4322 1.3764 0.8795,5-1|H 4.457 0.2182 -0.0018,5-1|H -2.4262 -1.1597 -0.0019,7-1|H -4.3717 0.061 -0.0014,3-1|H -3.5548 1.5878 6.0E-4,3-1',
  '(NE)-N-(aminomethylene)carbamic acid methyl ester|C3H6N2O2|21804976|3d|13|12|O 1.5161 0.7582 4.0E-4|O 0.6803 -1.3764 1.0E-4|N -0.7011 0.5018 8.0E-4|N -3.0638 0.2595 -7.0E-4|C 2.8461 0.2268 -0.0013,0-1|C 0.5038 -0.1622 0.0010,0-1,1-2,2-1|C -1.7814 -0.2077 -4.0E-4,2-2,3-1|H 3.547 1.0659 -0.0018,4-1|H 3.0135 -0.3712 -0.9021,4-1|H 3.0155 -0.3719 0.8987,4-1|H -1.7639 -1.3113 -0.0013,6-1|H -3.8591 -0.3703 -0.0026,3-1|H -3.2602 1.2546 -6.0E-4,3-1',
  '(NE)-N-(dimethylhydrazono)nitramide|C2H6N4O2|20087647|3d|14|13|O 2.1138 -1.0518 0.5164|O 2.5056 0.7437 -0.6424|N -1.6813 -0.0516 0.0699|N -0.3801 -0.4129 -0.1606,2-1|N 0.46 0.4051 0.2665,3-2|N 1.7416 0.0249 0.0253,0-1,1-2,4-1|C -2.685 -0.9783 -0.4127,2-1|C -2.0744 1.321 0.3375,2-1|H -2.9719 -0.6941 -1.4287,6-1|H -3.557 -0.9421 0.2461,6-1|H -2.2841 -1.9963 -0.4126,6-1|H -3.0716 1.3292 0.7877,7-1|H -2.0948 1.8726 -0.6062,7-1|H -1.384 1.7969 1.0387,7-1',
  '(NE)-N-[amino-(cyanoamino)methylene]carbamic acid methyl ester|C4H6N4O2|11217309|3d|16|15|O 2.0493 -1.1053 0.2577|O 1.9794 1.038 -0.5554|N 0.0498 -0.1774 -0.0991|N -2.1687 0.6293 0.1447|N -0.4202 2.1509 0.2856|N -3.0124 -1.706 -0.1645|C -0.748 0.8316 0.0966,2-2,3-1,4-1|C 1.4071 0.0273 -0.1618,0-1,1-2,2-1|C 3.4802 -1.0638 0.2178,0-1|C -2.6165 -0.6247 -0.0216,3-1,5-3|H -2.7716 1.4305 0.2991,3-1|H -1.1355 2.8553 0.4304,4-1|H 0.5431 2.4675 0.2863,4-1|H 3.8259 -0.9119 -0.8091,8-1|H 3.8579 -2.0248 0.5768,8-1|H 3.8542 -0.2721 0.874,8-1',
  '(NE)-N-allylidenenitramide|C3H4N2O2|18685184|3d|11|10|O -2.0322 -1.0835 -0.264|O -2.0206 1.0954 -0.2456|N -0.3195 -0.0134 0.6795|N -1.5098 5.0E-4 0.039,0-1,1-2,2-1|C 0.7 0.0021 -0.1187,2-2|C 2.085 -0.0094 0.3902,4-1|C 3.0971 0.0084 -0.4803,5-2|H 0.5841 0.0245 -1.2191,4-1|H 2.2514 -0.0319 1.4602,5-1|H 4.1216 3.0E-4 -0.1234,6-1|H 2.939 0.031 -1.5531,6-1',
  '(NE)-N-ethylidenecarbamic acid methyl ester|C4H7NO2|22084553|3d|14|13|O -1.5028 0.7739 -3.0E-4|O -0.7276 -1.3834 -1.0E-4|N 0.7061 0.4546 -5.0E-4|C 3.1251 0.3354 3.0E-4|C 1.7634 -0.2861 5.0E-4,2-2,3-1|C -2.8473 0.2804 9.0E-4,0-1|C -0.5169 -0.1747 -7.0E-4,0-1,1-2,2-1|H 3.6667 -8.0E-4 -0.8875,3-1|H 3.6666 -2.0E-4 0.8884,3-1|H 3.0593 1.426 0,3-1|H 1.7256 -1.3897 0.0011,4-1|H -3.5241 1.1389 0.0011,5-1|H -3.0318 -0.3128 0.9016,5-1|H -3.0332 -0.3133 -0.8991,5-1',
  '(NE)-N-hydrazononitramide|H2N4O2|18410441|3d|8|7|O -1.2636 -1.1758 0.0324|O -1.7475 0.9318 -0.1774|N -0.9374 0.0209 0.0678,0-1,1-2|N 0.3479 0.302 0.4094,2-1|N 1.1829 -0.2006 -0.3685,3-2|N 2.4178 0.1218 0.0363,4-1|H 2.5245 0.6939 0.8648,5-1|H 3.2075 -0.2162 -0.4997,5-1',
  '(NZ)-N-[amino(methoxy)methylene]carbamic acid methyl ester|C4H8N2O3|13017763|3d|17|16|O -1.5177 0.7603 -0.2944|O 2.1168 -0.5454 0.447|O 0.9947 0.9709 -0.8562|N -0.0090 -0.9792 -0.0768|N -2.403 -1.2811 0.0099|C -1.2393 -0.5674 -0.1093,0-1,3-2,4-1|C -2.2514 1.4482 0.7303,0-1|C 1.0177 -0.0769 -0.2192,1-1,2-2,3-1|C 3.2911 0.2706 0.3687,1-1|H -3.2786 1.6015 0.3896,6-1|H -1.7807 2.4221 0.8888,6-1|H -2.2441 0.8947 1.6747,6-1|H 4.0835 -0.2189 0.9411,8-1|H 3.098 1.2545 0.8066,8-1|H 3.6167 0.3663 -0.6714,8-1|H -2.3877 -2.2853 0.1515,4-1|H -3.3122 -0.8385 -0.0658,4-1',
  '(Z)-(2-amino-2-keto-1-methyl-ethyl)-methyloximino-oxido-ammonium|C4H9N3O3|12917315|3d|19|18|O -2.6878 -0.0763 0.7879|O 0.3422 0.839 1.2688|O 2.5225 -0.0376 0.4091|N 0.404 0.3417 0.0926,1-1|N -1.7432 -1.8753 -0.2834|N 1.4371 -0.1395 -0.4757,2-1,3-2|C -0.8214 0.3095 -0.7082,3-1|C -1.2712 1.7487 -0.8726,6-1|C -1.8495 -0.5337 0.0155,0-2,4-1,6-1|C 3.6672 -0.5764 -0.2341,2-1|H -0.6056 -0.1224 -1.6929,6-1|H -0.4936 2.3526 -1.3536,7-1|H -2.1698 1.7974 -1.4975,7-1|H -1.519 2.2259 0.0825,7-1|H -1.0389 -2.2383 -0.9177,4-1|H -2.3724 -2.5532 0.1338,4-1|H 3.5056 -1.631 -0.4782,9-1|H 4.5168 -0.5006 0.4496,9-1|H 3.8954 -0.01 -1.1424,9-1',
  '(Z)-(2-amino-2-keto-ethyl)-ethyloximino-oxido-ammonium|C4H9N3O3|12917310|3d|19|18|O 1.8906 0.1902 0.0708|O -0.0327 1.6625 0.6991|O -1.905 -0.927 1.1155|N -0.1992 0.7325 -0.159,1-1|N 0.6764 -0.0897 -0.5762,0-1,3-2|N -3.6074 -0.575 -0.3895|C -1.5353 0.5702 -0.7472,3-1|C 2.8628 -0.7307 -0.3994,0-1|C -2.3327 -0.3857 0.1,2-2,5-1,6-1|C 4.1825 -0.4474 0.286,7-1|H -2.0229 1.5501 -0.7728,6-1|H -1.4375 0.1883 -1.7687,6-1|H 2.5394 -1.7535 -0.1747,7-1|H 2.9768 -0.6235 -1.4841,7-1|H 4.9566 -1.1411 -0.0541,9-1|H 4.5113 0.5769 0.0814,9-1|H 4.08 -0.5374 1.3725,9-1|H -4.261 -1.1918 0.0815,5-1|H -3.9402 -0.1135 -1.2301,5-1',
  '(Z)-(2-chloro-2-keto-ethyl)-methyloximino-oxido-ammonium|C3H5ClN2O3|23238830|3d|14|13|Cl -3.4495 -0.5279 0.5063|O 2.3904 -0.0182 -0.168|O 0.5807 1.6802 -0.4872|O -1.4952 -0.6116 -1.2806|N 0.3556 0.6368 0.2126,2-1|N 1.1696 -0.3075 0.4624,1-1,4-2|C -0.9792 0.4809 0.8056,4-1|C -1.8659 -0.257 -0.1661,0-1,3-2,6-1|C 3.2936 -1.0758 0.115,1-1|H -0.8872 -0.075 1.7441,6-1|H -1.3827 1.4789 1.0025,6-1|H 4.247 -0.8572 -0.3732,8-1|H 2.9068 -2.0216 -0.277,8-1|H 3.4611 -1.1549 1.1936,8-1',
  '(Z)-(diethylhydrazono)-hydroxy-oxido-ammonium|C4H11N3O2|23640564|3d|20|19|O 1.5608 -0.2231 -1.3088|O 2.7187 -0.4143 0.6729|N -0.6241 0.0483 -0.1189|N 0.459 -0.1294 0.7018,2-1|N 1.5835 -0.243 0.1157,0-1,1-1,3-2|C -1.3309 -1.1312 -0.5953,2-1|C -1.4201 1.2276 0.1604,2-1|C -2.3219 -1.6075 0.4115,5-1|C -0.625 2.4728 -0.0394,6-1|H -1.8244 -0.872 -1.5383,5-1|H -0.597 -1.9142 -0.8158,5-1|H -2.2737 1.2431 -0.527,6-1|H -1.8073 1.1619 1.1832,6-1|H -1.8477 -1.82 1.3758,7-1|H -3.1178 -0.8767 0.588,7-1|H -2.8004 -2.5299 0.066,7-1|H 0.2107 2.5434 0.6649,8-1|H -0.2089 2.5236 -1.0515,8-1|H -1.2538 3.3568 0.1093,8-1|H 2.5025 -0.3393 -1.5197,0-1',
  '(Z)-1,1,1,3-tetrachlorobut-2-ene|C4H4Cl4|22598560|3d|12|11|Cl 1.2556 0.894 1.4718|Cl 2.4504 -1.2781 -0.014|Cl 1.2617 1.0123 -1.4153|Cl -1.6054 1.4807 0.0373|C -0.2277 -0.7964 -0.0317|C 1.1082 -0.099 -0.0252,0-1,1-1,2-1,4-1|C -1.4607 -0.2564 -0.0080,3-1,4-2|C -2.7821 -0.9572 -0.0147,6-1|H -0.1937 -1.8858 -0.0613,4-1|H -3.3546 -0.7138 0.8862,7-1|H -3.3693 -0.6691 -0.8927,7-1|H -2.6529 -2.0442 -0.043,7-1',
  '(Z)-1,1,2,4-tetrachlorobut-2-ene|C4H4Cl4|6433370|3d|12|11|Cl 0.2262 -0.8804 -1.5878|Cl 2.1726 1.6306 -0.4961|Cl 2.6839 -0.9924 0.6963|Cl -3.4726 0.7562 0.0873|C 0.1913 -0.157 0.0029,0-1|C -0.9944 -0.1049 0.6357,4-2|C 1.5075 0.337 0.5323,1-1,2-1,4-1|C -2.3144 -0.5892 0.1294,3-1,5-1|H 1.3852 0.7668 1.531,6-1|H -1.0084 0.3289 1.6349,5-1|H -2.2967 -1.0286 -0.8687,7-1|H -2.7129 -1.3428 0.8157,7-1',
  '(Z)-1,1,2,4-tetrafluorobut-2-ene|C4H4F4|21096857|3d|12|11|F 0.4305 1.3966 0.311|F -2.0505 -1.2106 0.1439|F -2.218 0.8198 -0.6166|F 2.666 0.4561 -0.064|C -0.1129 0.164 0.1806,0-1|C 0.6968 -0.8767 -0.0644,4-2|C -1.5938 0.0575 0.3204,1-1,2-1,4-1|C 2.1819 -0.8066 -0.2108,3-1,5-1|H -1.9145 0.4002 1.3078,6-1|H 0.2644 -1.8687 -0.1703,5-1|H 2.4786 -1.1624 -1.2018,7-1|H 2.6634 -1.4357 0.5434,7-1',
  '(Z)-1,1,3-trifluorobut-2-ene|C4H5F3|21096863|3d|12|11|F -1.0627 1.2832 0.2271|F 2.1382 -0.7949 0.5073|F 1.3726 1.1414 -0.1173|C -0.0639 -0.7464 -0.2968|C -1.1694 -0.0453 -0.0061,0-1,3-2|C 1.3167 -0.1886 -0.3908,1-1,2-1,3-1|C -2.5315 -0.6495 0.0766,4-1|H -0.1523 -1.8139 -0.4845,3-1|H 1.7297 -0.3471 -1.3907,5-1|H -2.9466 -0.494 1.0769,6-1|H -3.1951 -0.1702 -0.6494,6-1|H -2.5237 -1.725 -0.1262,6-1',
  '(Z)-1,1-dichloro-1,3-difluoro-but-2-ene|C4H4Cl2F2|11389558|3d|12|11|Cl -1.9792 0.4861 1.4569|Cl -1.9793 0.49 -1.4558|F -0.9455 -1.3414 -0.0020|F 1.4973 -1.2621 -9.0E-4|C 0.2621 0.7055 0.0011|C -1.0676 0.0148 2.0E-4,0-1,1-1,2-1,4-1|C 1.4545 0.0902 0,3-1,4-2|C 2.7578 0.817 5.0E-4,6-1|H 0.2452 1.7946 0.0022,4-1|H 3.3361 0.5431 -0.887,7-1|H 2.6295 1.904 0.0019,7-1|H 3.3366 0.5408 0.8869,7-1',
  '(Z)-1,2,3,3-tetrafluorobut-1-ene|C4H4F4|21096867|3d|12|11|F -1.1956 1.464 0.0051|F -1.5634 -0.3292 -1.1669|F 0.8147 -1.5284 -0.0823|F 2.7432 0.3147 0.0549|C -0.9873 0.1182 -0.017,0-1,1-1|C -1.7277 -0.4953 1.1563,4-1|C 0.4681 -0.2227 -0.0070,2-1,4-1|C 1.448 0.6787 0.0568,3-1,6-2|H -2.7891 -0.2299 1.1071,5-1|H -1.6612 -1.5881 1.1442,5-1|H -1.3394 -0.1242 2.1104,5-1|H 1.342 1.7514 0.1151,7-1',
  '(Z)-1,2,3,4-tetrachloro-1,4-difluoro-but-1-ene|C4H2Cl4F2|19746899|3d|12|11|Cl -1.1371 -1.839 -1.3601|Cl -1.5374 2.166 0.3081|Cl 0.2887 -1.1685 1.6466|Cl 3.1398 0.0721 0.8227|F -2.3494 -0.189 0.9189|F 1.8767 0.8278 -1.3635|C -0.6666 -0.209 -0.766,0-1|C -1.8936 0.4882 -0.1667,1-1,4-1,6-1|C 0.5399 -0.3304 0.1424,2-1,6-1|C 1.7392 0.1816 -0.1823,3-1,5-1,8-2|H -0.3889 0.338 -1.6746,6-1|H -2.7107 0.5302 -0.8939,7-1',
  '(Z)-1,2,3-trichlorobut-1-ene|C4H5Cl3|12731303|3d|12|11|Cl -2.0344 -0.4282 -1.3309|Cl 0.4766 1.6444 -0.4094|Cl 2.9838 -0.2094 -0.0181|C -1.1525 -0.497 0.227,0-1|C -1.9209 0.2824 1.2916,3-1|C 0.2699 -0.028 0.0418,1-1,3-1|C 1.3776 -0.7641 0.198,2-1,5-2|H -1.1493 -1.5543 0.5158,3-1|H -2.0733 1.3307 1.0125,4-1|H -1.3876 0.2624 2.2484,4-1|H -2.9092 -0.1616 1.4555,4-1|H 1.3526 -1.809 0.4804,6-1',
  '(Z)-1,2,3-trifluorobut-1-ene|C4H5F3|21096872|3d|12|11|F 1.4528 1.3737 -0.2083|F -0.7033 -1.513 -0.3454|F -2.4905 0.3676 0.2878|C 1.1794 0.0454 -0.3541,0-1|C 2.0306 -0.7156 0.6478,3-1|C -0.2789 -0.24 -0.1698,1-1,3-1|C -1.1902 0.6819 0.1419,2-1,5-2|H 1.4713 -0.2312 -1.3724,3-1|H 1.7891 -0.4166 1.6737,4-1|H 3.0898 -0.4869 0.4904,4-1|H 1.8915 -1.7977 0.5576,4-1|H -1.0197 1.7345 0.3091,6-1',
  '(Z)-1,2,3-trifluorobut-2-ene|C4H5F3|23579456|3d|12|11|F 0.1944 1.78 0.0395|F -2.0711 0.4773 -0.2977|F 2.2249 -0.5553 -0.5812|C 0.1995 0.4327 0.181,0-1|C -0.9561 -0.2265 0.0078,1-1,3-2|C 1.5088 -0.201 0.5198,2-1,3-1|C -1.1003 -1.7072 0.1307,4-1|H 2.1168 0.5106 1.0877,5-1|H 1.3951 -1.0886 1.149,5-1|H -1.5429 -1.9619 1.0983,6-1|H -0.1571 -2.2485 0.02,6-1|H -1.7714 -2.0715 -0.6541,6-1',
  '(Z)-1,2,4,4-tetrafluorobut-1-ene|C4H4F4|21096874|3d|12|11|F -2.0048 -0.9454 -0.3254|F -1.6086 1.1436 -0.812|F 0.6945 -1.3865 -0.2264|F 2.8316 0.2015 -0.4887|C -0.5515 0.2516 1.1005|C -1.7848 0.2775 0.2157,0-1,1-1,4-1|C 0.673 -0.1571 0.338,2-1,4-1|C 1.7508 0.6149 0.1983,3-1,6-2|H -0.7027 -0.4664 1.914,4-1|H -0.4093 1.2417 1.5485,4-1|H -2.6762 0.5759 0.7745,5-1|H 1.8914 1.6105 0.5913,7-1',
  '(Z)-1,2,4-trichlorobut-2-ene|C4H5Cl3|6433337|3d|12|11|Cl 0.5161 1.8207 -0.71|Cl 2.4945 -1.282 -0.5911|Cl -2.8828 -0.9674 -0.5284|C 0.5503 0.3758 0.2602,0-1|C -0.6156 -0.1625 0.6553,3-2|C 1.9227 -0.1049 0.6121,1-1,3-1|C -1.9852 0.3203 0.3019,2-1,4-1|H -0.5729 -1.0436 1.2939,4-1|H 1.9197 -0.6101 1.5835,5-1|H 2.6481 0.7126 0.671,5-1|H -2.0156 1.1987 -0.3443,6-1|H -2.5328 0.5632 1.2176,6-1',
  '(Z)-1,2,4-trifluorobut-1-ene|C4H5F3|21096875|3d|12|11|F 2.2562 -0.7493 -0.2644|F -0.3275 -1.2538 0.376|F -2.6571 -0.1722 -0.3736|C 0.8007 0.9129 0.5382|C 1.9367 0.5649 -0.409,0-1,3-1|C -0.4198 0.0907 0.2557,1-1,3-1|C -1.5892 0.6069 -0.123,2-1,5-2|H 1.1139 0.708 1.5682,3-1|H 0.5809 1.9842 0.4679,3-1|H 2.8292 1.1541 -0.1795,4-1|H 1.6619 0.7334 -1.4549,4-1|H -1.8204 1.6511 -0.2699,6-1',
  '(Z)-1,2,4-trifluorobut-2-ene|C4H5F3|21459227|3d|12|11|F -0.3112 -1.5026 -8.0E-4|F 2.4933 0.7583 0.0020|F -2.4115 -0.2333 0.0029|C 0.3914 -0.3457 -9.0E-4,0-1|C -0.2779 0.8165 -0.0012,3-2|C 1.8804 -0.4566 -4.0E-4,1-1,3-1|C -1.7646 0.9634 -0.0015,2-1,4-1|H 0.2822 1.7485 -0.0015,4-1|H 2.2173 -0.9972 -0.8895,5-1|H 2.2164 -1.0001 0.8872,5-1|H -2.0874 1.5115 -0.8913,6-1|H -2.0871 1.5175 0.8847,6-1',
  '(Z)-1,2-diaminoprop-1-en-1-ol|C3H8N2O|21142310|3d|14|13|O 1.4619 1.1096 0|N -1.3351 1.2492 0|N 1.3875 -1.215 0|C -0.6574 0.0574 0,1-1|C -1.5478 -1.161 0,3-1|C 0.6909 -0.0403 0,0-1,2-1,3-2|H -2.0347 -1.2666 0.9755,4-1|H -2.3315 -1.0528 -0.7592,4-1|H -1.0353 -2.0988 -0.2233,4-1|H -0.8193 2.1204 0.0011,1-1|H -2.3474 1.2567 0.0077,1-1|H 0.9211 -2.1103 0.0322,2-1|H 2.3994 -1.1885 0.0030,2-1|H 2.3898 0.8189 -3.0E-4,0-1',
  '(Z)-1,2-dichloro-3,3-difluoro-but-1-ene|C4H4Cl2F2|21459309|3d|12|11|Cl -0.7831 1.8923 0.0631|Cl -3.081 -0.4239 -0.0521|F 1.621 0.3011 1.1629|F 1.2266 -1.5008 0.0227|C 1.0355 -0.1493 0.0174,2-1,3-1|C 1.8032 0.4155 -1.1664,4-1|C -0.4279 0.195 -0.0055,0-1,4-1|C -1.3943 -0.7299 -0.0421,1-1,6-2|H 2.839 0.0597 -1.1366,5-1|H 1.8392 1.509 -1.1512,5-1|H 1.3718 0.0829 -2.1161,5-1|H -1.1946 -1.7934 -0.0721,7-1',
  '(Z)-1,2-dichloroethenol|C2H2Cl2O|21614314|3d|7|6|Cl 0.5303 -1.6254 1.0E-4|Cl -2.1697 0.0074 -1.0E-4|O 1.7428 0.7498 0|C 0.5282 0.1032 -3.0E-4,0-1,2-1|C -0.6317 0.7651 3.0E-4,1-1,3-2|H -0.7053 1.8447 6.0E-4,4-1|H 2.4161 0.0472 1.0E-4,2-1',
  '(Z)-1,2-difluorobut-1-ene|C4H6F2|18332038|3d|12|11|F 0.3531 1.4696 0.1692|F 2.2433 -0.4235 0.2345|C -1.3771 -0.0713 -0.6182|C -2.2424 -0.463 0.5694,2-1|C 0.0332 0.2078 -0.1997,0-1,2-1|C 0.9898 -0.7196 -0.1552,1-1,4-2|H -1.7893 0.8222 -1.1003,2-1|H -1.4018 -0.8728 -1.3662,2-1|H -1.8756 -1.3789 1.0451,3-1|H -2.2606 0.3301 1.3247,3-1|H -3.272 -0.6419 0.2431,3-1|H 0.8919 -1.7642 -0.4094,5-1',
  '(Z)-1,2-difluoroprop-1-ene|C3H4F2|16719786|3d|9|8|F -0.3669 1.3601 0|F 1.8976 -0.0684 0|C -1.7905 -0.6199 0|C -0.44 0.0095 1.0E-4,0-1,2-1|C 0.6998 -0.6813 0,1-1,3-2|H -2.3483 -0.3051 0.8871,2-1|H -2.3483 -0.3048 -0.887,2-1|H -1.7375 -1.7133 -1.0E-4,2-1|H 0.8074 -1.7556 -1.0E-4,4-1',
  '(Z)-1,3,3,3-tetrachloro-2-methyl-prop-1-ene|C4H4Cl4|22598564|3d|12|11|Cl -0.3201 1.3689 -1.4656|Cl -2.4376 0.0241 -0.0196|Cl -0.3872 1.3954 1.4563|Cl 2.5096 0.6562 0.0093|C 0.2264 -0.8539 -1.0E-4|C -0.6747 0.3833 -0.0042,0-1,1-1,2-1,4-1|C -0.487 -2.1936 0.0081,4-1|C 1.5705 -0.7806 0.0158,3-1,4-2|H -1.1086 -2.3021 0.9023,6-1|H -1.0991 -2.3173 -0.8908,6-1|H 0.231 -3.0218 0.0188,6-1|H 2.2059 -1.6573 0.0274,7-1',
  '(Z)-1,3,3-trichloro-1-fluoro-prop-1-ene|C3H2Cl3F|21838912|3d|9|8|Cl 2.1183 1.4573 0.0576|Cl 2.1173 -1.4572 0.0685|Cl -1.6281 -0.0064 -1.5701|F -2.3686 0.0042 0.9774|C 1.1509 -9.0E-4 -0.2616,0-1,1-1|C -0.0694 0.0025 0.603,4-1|C -1.3203 6.0E-4 0.1252,2-1,3-1,5-2|H 0.9566 -0.0048 -1.334,4-1|H 0.0671 0.0068 1.6823,5-1',
  '(Z)-1,3-diamino-2-methyl-prop-1-en-1-ol|C4H10N2O|20463486|3d|17|16|O -1.2829 -1.5273 0.0539|N 2.4338 -0.4234 -0.5403|N -2.1721 0.5864 -0.2888|C 0.1877 0.3122 0.1919|C 1.3852 -0.5762 0.4652,1-1,3-1|C 0.5117 1.7877 0.1283,3-1|C -1.0634 -0.1595 -0.0101,0-1,2-1,3-2|H 1.1087 -1.6341 0.5222,4-1|H 1.7967 -0.3116 1.4463,4-1|H 1.13 2.072 0.9872,5-1|H 1.0654 2.0195 -0.7872,5-1|H -0.3689 2.4338 0.1577,5-1|H 2.1089 -0.8033 -1.429,1-1|H 3.239 -0.9887 -0.2733,1-1|H -2.1186 1.5907 -0.3871,2-1|H -3.0609 0.1231 -0.4291,2-1|H -2.2298 -1.663 -0.1202,0-1',
  '(Z)-1,3-dichloro-1,3-difluoro-prop-1-ene|C3H2Cl2F2|21838911|3d|9|8|Cl 1.8498 1.0924 -0.9482|Cl -1.5272 1.3757 0.7744|F 2.167 -0.9134 0.6096|F -2.3596 -0.7886 -0.5111|C 1.208 -6.0E-4 0.2963,0-1,2-1|C -0.0549 -0.6373 -0.1888,4-1|C -1.2832 -0.1283 -0.0322,1-1,3-1,5-2|H 1.0544 0.5915 1.2017,4-1|H 0.0449 -1.5893 -0.704,5-1',
  '(Z)-1,3-dichloro-2,3,3-trifluoro-prop-1-ene|C3HCl2F3|11051999|3d|9|8|Cl -1.8866 -0.7293 -1.2024|Cl 3.0801 0.2234 -0.1359|F -1.203 1.5018 -0.1465|F -1.5696 -0.1108 1.264|F 0.7385 -1.5099 0.2607|C -1.0138 0.1696 0.0544,0-1,2-1,3-1|C 0.4298 -0.2087 0.0453,4-1,5-1|C 1.4246 0.6638 -0.1396,1-1,6-2|H 1.2831 1.7228 -0.3095,7-1',
  '(Z)-1,3-difluoro-2-methyl-prop-1-ene|C4H6F2|18520934|3d|12|11|F 1.3797 1.1832 0.0019|F 1.3785 -1.2243 -7.0E-4|C -0.6565 -0.0448 -3.0E-4|C 0.0219 1.2936 -0.0021,0-1,2-1|C -2.1564 -0.017 9.0E-4,2-1|C 0.0328 -1.1907 4.0E-4,1-1,2-2|H -0.2613 1.8677 0.8852,3-1|H -0.2568 1.8632 -0.8939,3-1|H -2.5266 0.5043 0.8896,4-1|H -2.528 0.5028 -0.8881,4-1|H -2.5845 -1.025 0.0019,4-1|H -0.3794 -2.1889 0.0017,5-1',
  '(Z)-1,3-difluorobut-2-ene|C4H6F2|21096878|3d|12|11|F 0.46 -1.3072 -0.0015|F -1.9016 -0.6178 0.0019|C -0.1094 0.9439 -1.0E-4|C 0.8356 -0.0074 0,0-1,2-2|C -1.5839 0.7048 -0.0013,1-1,2-1|C 2.2993 0.2837 0.0010,3-1|H 0.1962 1.9878 6.0E-4,2-1|H -2.0362 1.1523 -0.891,4-1|H -2.0382 1.1569 0.8851,4-1|H 2.7648 -0.1563 0.888,5-1|H 2.7658 -0.1556 -0.8859,5-1|H 2.5112 1.3575 0.0016,5-1',
  '(Z)-1,4-dichloro-2-fluoro-but-2-ene|C4H5Cl2F|21459268|3d|12|11|Cl 2.75 -0.8858 0.6009|Cl -2.9457 -0.9079 0.4917|F 0.5362 1.2916 0.7362|C 0.5114 0.3363 -0.2231,2-1|C -0.6771 -0.0873 -0.6785,3-2|C 1.8184 -0.1725 -0.7325,0-1,3-1|C -1.9933 0.4256 -0.1946,1-1,4-1|H -0.7036 -0.8407 -1.4628,4-1|H 2.4051 0.6511 -1.1495,5-1|H 1.6993 -0.9385 -1.5045,5-1|H -1.8898 1.1927 0.5781,6-1|H -2.5607 0.85 -1.028,6-1',
  '(Z)-1-(carboxymethylamino)-2-diazonio-ethenolate|C4H5N3O3|5491809|3d|15|14|O -3.643 1.1958 0.0375|O 1.3294 -1.7204 0.0211|O -3.0856 -1.007 -0.0102|N -0.4487 -0.5016 -0.0092|N 3.1245 0.5769 -2.0E-4|N 4.2029 0.5464 0.0081,4-3|C -1.3283 0.6427 -0.0305,3-1|C 0.9385 -0.5216 5.0E-4,1-1,3-1|C -2.7541 0.1715 -0.0061,0-1,2-2,6-1|C 1.6642 0.6174 -0.011,4-1,7-2|H -1.1727 1.2255 -0.9439,6-1|H -1.1571 1.2674 0.8521,6-1|H -0.8755 -1.4241 -0.0018,3-1|H 1.198 1.5966 -0.029,9-1|H -4.5698 0.8753 0.0604,0-1',
  '(Z)-1-acetoxy-2-diazonio-ethenolate|C4H4N2O3|19812770|3d|13|12|O -0.5284 -0.2698 0.7687|O -1.4734 0.0804 -1.3267|O 0.2291 -2.4301 0.1208|N 1.7121 0.8953 -0.0706|N 1.8267 1.9642 0.0339,3-3|C -2.3365 1.2088 0.6168|C -1.4173 0.2817 -0.1208,0-1,1-2,5-1|C 0.431 -1.1811 0.189,0-1,2-1|C 1.5567 -0.5494 -0.2112,3-1,7-2|H -2.8815 0.6566 1.3866,5-1|H -1.7609 2.0244 1.0617,5-1|H -3.061 1.6341 -0.0837,5-1|H 2.3848 -1.0974 -0.6524,8-1',
  '(Z)-1-amino-2-diazonio-3-keto-but-1-en-1-olate|C4H5N3O2|23439325|3d|14|13|O -1.0662 -1.9131 0.505|O 2.4051 0.384 -0.1041|N 1.5915 -1.5969 -0.1539|N -0.2496 1.5991 0.1102|N -0.457 2.6513 0.1737,3-3|C 0.0323 0.1636 0.0235,3-1|C -1.1395 -0.7757 0.0457,0-2,5-1|C -2.4346 -0.2597 -0.5284,6-1|C 1.318 -0.2525 -0.0718,1-1,2-1,5-2|H -2.2448 0.377 -1.3969,7-1|H -3.0433 -1.1049 -0.8632,7-1|H -2.9781 0.2992 0.2373,7-1|H 0.8515 -2.2863 -0.1533,2-1|H 2.5567 -1.8936 -0.2264,2-1',
  '(Z)-1-aminobut-1-en-1-ol|C4H9NO|19963690|3d|15|14|O 0.9275 -1.3533 -0.1267|N 2.1468 0.5854 0.3231|C -1.5137 0.1606 -0.5961|C -0.1724 0.7305 -0.2322,2-1|C -2.338 -0.1474 0.6444,2-1|C 0.9498 0.0242 -0.0124,0-1,1-1,3-2|H -1.3978 -0.7507 -1.1942,2-1|H -2.0458 0.8802 -1.2287,2-1|H -0.1364 1.8134 -0.1253,3-1|H -2.4981 0.753 1.2471,4-1|H -3.3187 -0.5402 0.3574,4-1|H -1.846 -0.8964 1.2741,4-1|H 2.227 1.5898 0.4204,1-1|H 2.9546 -0.0049 0.4732,1-1|H 1.8296 -1.6588 0.0699,0-1',
  '(Z)-1-aminoethylideneurea|C3H7N3O|21050592|3d|14|13|O 1.7975 0.2221 1.0577|N -0.0729 -0.7947 0.1291|N -2.4636 -0.4765 0.0516|N 1.6639 -0.1037 -1.1935|C -1.1489 -0.0746 0.0189,1-2,2-1|C -0.9374 1.4151 -0.151,4-1|C 1.1614 -0.1875 0.0873,0-2,1-1,3-1|H -0.427 1.6278 -1.0944,5-1|H -0.3688 1.8264 0.6881,5-1|H -1.8991 1.9384 -0.1774,5-1|H -3.2333 0.1778 -0.0403,2-1|H -2.7039 -1.455 0.1691,2-1|H 1.1431 -0.4551 -1.9901,3-1|H 2.5707 0.3117 -1.3783,3-1',
  '(Z)-1-chloro-1,1,3-trifluoro-but-2-ene|C4H4ClF3|11355542|3d|12|11|Cl -2.0838 0.8011 -1.1512|F -0.9983 -1.2977 -0.1633|F -1.7193 0.1396 1.2974|F 1.4491 -1.241 -0.2925|C 0.254 0.6973 0.1609|C -1.0833 0.0341 0.0989,0-1,1-1,2-1,4-1|C 1.4332 0.0835 -0.0168,3-1,4-2|C 2.7486 0.783 0.0666,6-1|H 0.2507 1.7609 0.3919,4-1|H 3.2828 0.6839 -0.8831,7-1|H 2.6408 1.8496 0.2875,7-1|H 3.36 0.3316 0.8539,7-1',
  '(Z)-1-chloro-1,2,3,3-tetrafluoro-but-1-ene|C4H3ClF4|21459232|3d|12|11|Cl 2.9165 -0.4201 0.0253|F -1.8026 -0.3376 -1.1513|F -1.1935 1.4336 -0.0519|F 0.3746 -1.8128 -0.0397|F 1.2467 1.6354 0.05|C -1.1604 0.0729 -0.0225,1-1,2-1|C -1.9631 -0.3949 1.177,5-1|C 0.2373 -0.4648 -0.0071,3-1,5-1|C 1.3445 0.2882 0.0203,0-1,4-1,7-2|H -2.9804 0.0072 1.1243,6-1|H -2.0423 -1.4866 1.2049,6-1|H -1.5186 -0.0446 2.1143,6-1',
  '(Z)-1-chloro-1,3,3-trifluoro-prop-1-ene|C3H2ClF3|22625280|3d|9|8|Cl 0.8924 -1.6362 0.0199|F -1.6153 -0.1791 1.1014|F -1.6605 -0.2439 -1.0713|F 2.4224 0.529 -0.0114|C -1.3167 0.5384 -0.0142,1-1,2-1|C 0.1246 0.9241 -0.0189,4-1|C 1.153 0.0677 -0.0055,0-1,3-1,5-2|H -1.957 1.4246 -0.0273,4-1|H 0.3449 1.9883 -0.0346,5-1',
  '(Z)-1-chloro-1-fluoro-but-1-ene|C4H6ClF|21838908|3d|12|11|Cl -0.959 -1.6316 -0.0948|F -2.0862 0.7358 0.3076|C 1.4943 0.1634 -0.6011|C 2.3179 -0.1414 0.6404,2-1|C 0.176 0.7847 -0.2441,2-1|C -0.9429 0.0892 -0.0080,0-1,1-1,4-2|H 2.0448 0.8704 -1.2339,2-1|H 1.3779 -0.7413 -1.2072,2-1|H 1.8218 -0.8764 1.2826,3-1|H 3.2925 -0.5496 0.3542,3-1|H 2.4933 0.7638 1.2317,3-1|H 0.1428 1.8679 -0.1628,4-1',
  '(Z)-1-chloro-2,3,3-trifluoro-but-1-ene|C4H4ClF3|21459303|3d|12|11|Cl 3.0678 -0.2795 -0.0528|F -1.6109 0.3223 1.1636|F -1.2377 -1.4711 -0.0054|F 0.7549 1.532 0.0846|C -1.0315 -0.1251 0.0155,1-1,2-1|C -1.7704 0.4862 -1.1601,4-1|C 0.4243 0.2208 0.0082,3-1,4-1|C 1.4035 -0.6857 -0.0537,0-1,6-2|H -2.8312 0.2184 -1.1134,5-1|H -1.3787 0.1155 -2.1129,5-1|H -1.7064 1.5793 -1.1484,5-1|H 1.2429 -1.7539 -0.1112,7-1',
  '(Z)-1-chloro-2,3,3-trifluoro-prop-1-ene|C3H2ClF3|19050221|3d|9|8|Cl 2.7977 -0.3745 -0.2472|F -1.554 -1.3375 0.1591|F -1.9575 0.6538 -0.6168|F 0.6213 1.5328 0.286|C -1.2447 -0.0236 0.3219,1-1,2-1|C 0.2128 0.2472 0.1695,3-1,4-1|C 1.1245 -0.6983 -0.0726,0-1,5-2|H -1.5959 0.2892 1.309,4-1|H 0.8976 -1.7504 -0.1817,6-1',
  '(Z)-1-chloro-3,3,3-trifluoro-2-methyl-prop-1-ene|C4H4ClF3|21122120|3d|12|11|Cl 2.46 0.6284 0.0029|F -1.9845 0.1891 0.0023|F -0.4085 1.2388 1.0761|F -0.3945 1.1947 -1.1|C 0.1533 -0.8248 0.0046|C -0.6502 0.4431 0.0020,1-1,2-1,3-1,4-1|C -0.6693 -2.0836 0.0067,4-1|C 1.4935 -0.7857 0.0054,0-1,4-2|H -1.3045 -2.1254 0.8973,6-1|H -1.3037 -2.1289 -0.8842,6-1|H -0.0339 -2.9756 0.0088,6-1|H 2.1047 -1.6795 0.0075,7-1',
  '(Z)-1-chloroprop-1-en-2-ol|C3H5ClO|22617437|3d|10|9|Cl 2.2036 -0.0291 0|O -0.4812 1.3796 1.0E-4|C -1.855 -0.6352 1.0E-4|C -0.4996 -0.0016 -3.0E-4,1-1,2-1|C 0.6322 -0.7136 1.0E-4,0-1,3-2|H -2.4165 -0.3284 0.8884,2-1|H -1.7977 -1.7288 3.0E-4,2-1|H -2.4166 -0.3288 -0.8883,2-1|H 0.6629 -1.7955 2.0E-4,4-1|H -1.4033 1.6893 1.0E-4,1-1',
  '(Z)-1-cyano-1-diazonio-prop-1-en-2-olate|C4H3N3O|12396619|3d|11|10|O 1.2857 1.8395 -1.0E-4|N -1.4358 0.68 -1.0E-4|N -2.3741 1.2149 2.0E-4,1-3|N -0.364 -2.6212 0|C 1.0207 0.6029 0,0-1|C 2.3089 -0.2085 2.0E-4,4-1|C -0.1681 -0.0435 -1.0E-4,1-1,4-2|C -0.2733 -1.4642 0,3-3,6-1|H 2.1689 -1.293 5.0E-4,5-1|H 2.9126 0.0191 -0.8888,5-1|H 2.9125 0.0194 0.8892,5-1',
  '(Z)-1-diazonio-3-[(Z)-methyloximino(oxido)ammonio]prop-1-en-2-olate|C4H6N4O3|23238831|3d|17|16|O -2.8009 0.6703 0.4094|O 1.6334 -1.6394 0.5112|O -1.6717 -1.5268 0.8082|N -1.2558 -0.7621 -0.1273,2-1|N -1.7272 0.3765 -0.4463,0-1,3-2|N 2.8111 1.015 0.0445|N 3.7163 1.4068 0.4841,5-3|C -0.1206 -1.2161 -0.9355,3-1|C 1.1475 -0.7512 -0.244,1-1,7-1|C 1.587 0.4862 -0.5501,5-1,8-2|C -3.319 1.9408 0.0458,0-1|H -0.2178 -0.7935 -1.9444,7-1|H -0.1907 -2.3063 -1.049,7-1|H 1.0513 1.1262 -1.2439,9-1|H -4.1555 2.1768 0.709,10-1|H -3.683 1.9221 -0.9862,10-1|H -2.551 2.7119 0.1607,10-1',
  '(Z)-1-diazonioprop-1-en-2-olate|C3H4N2O|5359798|3d|10|9|O -0.9984 -1.3186 2.0E-4|N 1.515 0.215 2.0E-4|N 2.5176 -0.1858 -6.0E-4,1-3|C -2.282 0.5914 -7.0E-4|C -0.9117 -0.0597 3.0E-4,0-1,3-1|C 0.1595 0.7578 6.0E-4,1-1,4-2|H -2.8565 0.3073 -0.8918,3-1|H -2.8577 0.3075 0.8896,3-1|H -2.2209 1.6865 -7.0E-4,3-1|H 0.0543 1.8378 5.0E-4,5-1',
  '(Z)-1-ethoxy-2-phosphino-ethenol|C4H9O2P|21721238|3d|16|15|P -2.3065 1.5893 3.0E-4|O 0.4336 0.3595 -5.0E-4|O -0.2234 -1.9527 -2.0E-4|C 1.7549 -0.1702 7.0E-4,1-1|C 2.7451 0.9749 -4.0E-4,3-1|C -0.5636 -0.6092 5.0E-4,1-1,2-1|C -1.8402 -0.1916 -5.0E-4,0-1,5-2|H 1.9145 -0.7821 0.8966,3-1|H 1.9152 -0.7842 -0.8936,3-1|H 2.5995 1.6097 -0.8807,4-1|H 2.5989 1.6118 0.8783,4-1|H 3.7736 0.603 4.0E-4,4-1|H -2.6354 -0.9311 -9.0E-4,6-1|H -1.3878 2.0232 -0.9851,0-1|H -1.3906 2.0215 0.9891,0-1|H -1.0456 -2.4724 -3.0E-4,2-1',
  '(Z)-1-methoxy-2-phosphino-prop-1-en-1-ol|C4H9O2P|21720039|3d|16|15|P 1.64 1.7554 -0.0023|O -1.1839 0.7826 0.0022|O -0.7716 -1.5778 -0.0024|C 1.0379 -0.0104 0.0015,0-1|C 2.1143 -1.0614 0.0013,3-1|C -0.2849 -0.2779 -3.0E-4,1-1,2-1,3-2|C -2.5519 0.3895 0,1-1|H 2.4537 -1.2555 -1.0214,4-1|H 1.7911 -2.0065 0.4467,4-1|H 2.9808 -0.7414 0.5913,4-1|H 2.7243 1.6191 0.8966,0-1|H 0.6546 2.3213 0.8415,0-1|H -3.1636 1.2964 0.0016,6-1|H -2.7949 -0.1856 0.8996,6-1|H -2.7932 -0.1813 -0.9029,6-1|H -0.0497 -2.2004 -0.1785,2-1',
  '(Z)-1-methoxyprop-1-en-2-ol|C4H8O2|18673405|3d|14|13|O -1.4132 -0.3645 0.2428|O 1.2221 -1.331 -0.1085|C 0.9465 0.0173 0.0083,1-1|C 2.1216 0.9387 -0.0619,2-1|C -0.3111 0.444 0.1739,0-1,2-2|C -2.5658 0.2955 -0.2546,0-1|H 2.8298 0.7113 0.7414,3-1|H 2.6366 0.8236 -1.021,3-1|H 1.8275 1.9888 0.0372,3-1|H -0.5436 1.4967 0.2785,4-1|H -3.3959 -0.4171 -0.2474,5-1|H -2.4151 0.6316 -1.2867,5-1|H -2.8407 1.1415 0.3851,5-1|H 2.1834 -1.4286 -0.2206,1-1',
  '(Z)-1-nitrobut-1-en-1-ol|C4H7NO3|20531900|3d|15|14|O -0.1311 1.6206 0.1393|O -1.7364 -1.4431 -0.0863|O -2.4453 0.6237 -0.2344|N -1.551 -0.2182 -0.0735,1-1,2-2|C 2.2429 -0.1826 0.5503|C 0.8179 -0.6034 0.3245,4-1|C 2.9961 -0.0515 -0.7645,4-1|C -0.1931 0.2544 0.1446,0-1,3-1,5-2|H 2.2817 0.7713 1.0894,4-1|H 2.7357 -0.922 1.1917,4-1|H 0.6569 -1.6784 0.2979,5-1|H 3.0009 -0.9989 -1.3143,6-1|H 2.5468 0.7136 -1.4068,6-1|H 4.0359 0.2348 -0.5764,6-1|H -1.018 1.9879 -0.0136,0-1',
  '(Z)-2,3-diamino-3-cyano-acrylamide|C4H6N4O|22353001|3d|15|14|O 1.1705 1.3813 0.9305|N 1.1191 -1.9329 0.19|N -1.8555 -1.5839 -0.0345|N 2.1882 0.5504 -0.9494|N -1.9567 1.7502 -0.199|C 0.4382 -0.7486 0.0934,1-1|C -0.9022 -0.6073 -0.0051,2-1,5-2|C 1.2822 0.497 0.0861,0-2,3-1,5-1|C -1.4839 0.6938 -0.112,4-3,6-1|H 0.6113 -2.8084 0.1952,1-1|H 2.1294 -1.9294 0.2537,1-1|H -2.8368 -1.3481 -0.1183,2-1|H -1.5774 -2.5555 0.0265,2-1|H 2.2691 -0.1891 -1.6401,3-1|H 2.8121 1.3434 -1.0562,3-1',
  '(Z)-2,3-diamino-3-cyano-acrylic acid|C4H5N3O2|14718587|3d|14|13|O 2.4525 0.489 0.5003|O 0.8012 1.6862 -0.4886|N 1.2823 -1.809 -0.1577|N -1.7095 -1.7422 0.0129|N -2.1373 1.5626 0.1644|C 0.4987 -0.6876 -0.0705,2-1|C -0.8516 -0.6808 0.0056,3-1,5-2|C 1.2246 0.6242 -0.0601,0-1,1-2,5-1|C -1.5609 0.5576 0.0938,4-3,6-1|H 2.289 -1.7169 -0.212,2-1|H 0.8532 -2.7255 -0.1694,2-1|H -2.7104 -1.5998 0.0739,3-1|H -1.3405 -2.6831 -0.0449,3-1|H 2.9438 1.338 0.5156,0-1',
  '(Z)-2,3-diaminoacrylamide|C3H7N3O|19009114|3d|14|13|O 1.3911 -1.4045 0.3084|N -0.4451 1.6283 0.3356|N 2.0716 0.6594 -0.4133|N -2.6039 -0.3584 -0.1507|C -0.2742 0.3016 0.0629,1-1|C 1.1228 -0.2436 0.0088,0-2,2-1,4-1|C -1.2624 -0.5827 -0.1517,3-1,4-2|H -1.054 -1.6262 -0.3647,6-1|H -1.3787 2.0152 0.3926,1-1|H 0.3528 2.206 0.5668,1-1|H 1.8444 1.6091 -0.6894,2-1|H 3.0475 0.3906 -0.4847,2-1|H -3.2395 -1.1248 -0.3327,3-1|H -2.9643 0.5699 0.0296,3-1',
  '(Z)-2,3-diaminoacrylonitrile|C3H5N3|19022924|3d|11|10|N -0.2161 1.5945 3.0E-4|N -2.3864 -0.4709 6.0E-4|N 2.409 -0.5146 7.0E-4|C -0.0629 0.241 -7.0E-4,0-1|C -1.0427 -0.6747 -4.0E-4,1-1,3-2|C 1.2991 -0.1753 -5.0E-4,2-3,3-1|H -0.8126 -1.7361 -7.0E-4,4-1|H 0.5922 2.2046 8.0E-4,0-1|H -1.1458 1.9953 0.0010,0-1|H -3.0133 -1.2656 0.0012,1-1|H -2.7574 0.4705 0.0014,1-1',
  '(Z)-2,3-diaminobut-2-enedial|C4H6N2O2|20762970|3d|14|13|O -2.5322 -1.0496 -0.2177|O 2.532 -1.0498 0.2179|N -1.5164 1.5037 0.1798|N 1.5163 1.5039 -0.18|C -0.6714 0.4329 0.08,2-1|C 0.6715 0.433 -0.0795,3-1,4-2|C -1.3766 -0.8872 0.1633,0-2,4-1|C 1.3769 -0.887 -0.1638,1-2,5-1|H -0.8226 -1.719 0.6256,6-1|H 0.8232 -1.718 -0.6276,7-1|H -2.5111 1.3576 0.2978,2-1|H -1.142 2.4432 0.1352,2-1|H 2.511 1.3579 -0.2988,3-1|H 1.1418 2.4433 -0.1356,3-1',
  '(Z)-2,3-dibromoacrylonitrile|C3HBr2N|23167816|3d|7|6|Br 0.3601 1.9296 1.0E-4|Br 2.7555 -0.5234 1.0E-4|N -2.5627 -0.4705 2.0E-4|C -0.0443 0.1029 -3.0E-4,0-1|C 0.9221 -0.8244 1.0E-4,1-1,3-2|C -1.4308 -0.2141 -2.0E-4,2-3,3-1|H 0.687 -1.8834 3.0E-4,4-1',
  '(Z)-2,3-dichloroacrylamide|C3H3Cl2NO|21315268|3d|10|9|Cl 0.5483 -1.8972 0|Cl 2.876 0.3981 0|O -1.5002 1.4558 1.0E-4|N -2.1375 -0.7403 0|C 0.2223 -0.2021 1.0E-4,0-1|C -1.1993 0.2643 -1.0E-4,2-2,3-1,4-1|C 1.1902 0.7214 -1.0E-4,1-1,4-2|H 1.0104 1.789 -2.0E-4,6-1|H -1.8833 -1.7231 0,3-1|H -3.1295 -0.5274 0,3-1',
  '(Z)-2,3-difluorobut-2-ene|C4H6F2|18332036|3d|12|11|F -1.3189 -1.2036 9.0E-4|F 1.3177 -1.2044 -7.0E-4|C -0.6706 -0.015 -4.0E-4,0-1|C 0.6705 -0.0154 1.0E-4,1-1,2-2|C -1.5084 1.2198 -5.0E-4,2-1|C 1.5097 1.2187 7.0E-4,3-1|H -1.7865 1.4884 -1.0239,4-1|H -2.4296 1.032 0.561,4-1|H -1.0176 2.074 0.4738,4-1|H 1.7955 1.4813 1.0235,5-1|H 1.0166 2.0762 -0.4651,5-1|H 2.4266 1.0329 -0.5686,5-1',
  '(Z)-2,3-dihydroxyacrylonitrile|C3H3NO2|19076048|3d|9|8|O 0.3934 1.5485 1.0E-4|O 2.3372 -0.4675 1.0E-4|N -2.4525 -0.4174 2.0E-4|C 0.0528 0.2108 -2.0E-4,0-1|C 0.9955 -0.737 0,1-1,3-2|C -1.3264 -0.1373 -2.0E-4,2-3,3-1|H 0.7957 -1.8003 -1.0E-4,4-1|H -0.4297 2.0674 1.0E-4,0-1|H 2.7991 -1.324 3.0E-4,1-1',
  '(Z)-2,3-dinitrobut-2-ene|C4H6N2O4|12256026|3d|16|15|O -1.5242 -1.0379 1.1011|O 1.5246 -1.0381 -1.1006|O -1.526 -1.0364 -1.1015|O 1.5264 -1.0353 1.1018|N -1.2857 -0.5338 -1.0E-4,0-1,2-2|N 1.2858 -0.5334 2.0E-4,1-1,3-2|C -0.6698 0.7591 3.0E-4,4-1|C 0.6696 0.7592 -0.0010,5-1,6-2|C -1.6919 1.8482 0.0017,6-1|C 1.6913 1.8485 -0.0018,7-1|H -2.3286 1.7921 -0.8876,8-1|H -2.3271 1.7912 0.8921,8-1|H -1.2138 2.8329 0.0018,8-1|H 2.3277 1.7924 0.8878,9-1|H 1.213 2.8331 -0.0019,9-1|H 2.3269 1.7919 -0.8919,9-1',
  '(Z)-2,4-diamino-4-keto-but-2-enoic acid|C4H6N2O3|20154496|3d|15|14|O 2.8242 0.5947 6.0E-4|O -2.3043 1.0902 1.0E-4|O 2.0602 -1.5428 0|N 0.4545 1.6684 -2.0E-4|N -2.8568 -1.14 2.0E-4|C 0.495 0.3045 -4.0E-4,3-1|C -0.5477 -0.5457 -4.0E-4,5-2|C -1.968 -0.0886 2.0E-4,1-2,4-1,6-1|C 1.8429 -0.3407 -2.0E-4,0-1,2-2,5-1|H -0.3956 -1.6219 -4.0E-4,6-1|H -0.4346 2.1516 -5.0E-4,3-1|H 1.3172 2.198 -7.0E-4,3-1|H -2.5647 -2.1123 2.0E-4,4-1|H -3.8574 -0.9714 4.0E-4,4-1|H 3.7174 0.1891 0.0011,0-1',
  '(Z)-2,4-dichloro-1,1,1-trifluoro-but-2-ene|C4H3Cl2F3|10997615|3d|12|11|Cl 0.0088 2.064 -0.1955|Cl -3.519 -0.6123 -0.6108|F 2.3382 0.6647 -0.3638|F 1.4249 -1.211 -1.0003|F 1.8269 -0.8542 1.1082|C 0.0418 0.3571 0.0994,0-1|C 1.3964 -0.257 -0.0337,2-1,3-1,4-1,5-1|C -1.0613 -0.3357 0.4259,5-2|C -2.4566 0.1845 0.5705,1-1,7-1|H -0.9434 -1.4031 0.6113,7-1|H -2.5459 1.2619 0.4173,8-1|H -2.8364 -0.0473 1.57,8-1',
  '(Z)-2-(hydroxyamino)-3-nitroso-acrylic acid|C3H4N2O4|22079505|3d|13|12|O -2.6213 0.4138 -0.0017|O 0.937 2.1882 0.0151|O -1.8158 -1.7084 0.0080|O 2.8583 -1.1835 4.0E-4|N -0.2728 1.5356 -0.0124,1-1|N 2.0467 -0.2549 -0.0038,3-2|C -0.2866 0.1691 -0.0049,4-1|C -1.6222 -0.5024 6.0E-4,0-1,2-2,6-1|C 0.7767 -0.6577 -0.0013,5-1,6-2|H -1.1236 2.0793 0.0572,4-1|H 0.6094 -1.734 0.0048,8-1|H -3.5065 -0.0088 0.0027,0-1|H 0.8004 2.8897 -0.644,1-1',
  '(Z)-2-amino-1-methoxy-prop-1-en-1-ol|C4H9NO2|21720037|3d|16|15|O 1.2503 -0.7507 0|O 0.6118 1.5567 -3.0E-4|N -1.4748 -1.4697 -3.0E-4|C -1.045 -0.1682 4.0E-4,2-1|C -2.1683 0.8426 0,3-1|C 0.2522 0.2164 3.0E-4,0-1,1-1,3-2|C 2.5738 -0.2272 0,0-1|H -2.1964 1.3832 -0.9521,4-1|H -3.1476 0.3698 0.1358,4-1|H -2.053 1.5595 0.8202,4-1|H -0.7942 -2.2195 -0.0018,2-1|H -2.4636 -1.6852 -0.0095,2-1|H 3.2705 -1.0706 0,6-1|H 2.7596 0.3665 0.9012,6-1|H 2.7595 0.3665 -0.9013,6-1|H -0.1801 2.1138 -0.0549,1-1',
  '(Z)-2-amino-3-hydroxy-acrylic acid|C3H5NO3|3037689|3d|12|11|O -2.0345 0.7625 -8.0E-4|O 2.6083 -0.273 -3.0E-4|O -1.443 -1.428 2.0E-4|N 0.4342 1.5932 4.0E-4|C 0.2781 0.236 2.0E-4,3-1|C -1.1317 -0.245 4.0E-4,0-1,2-2,4-1|C 1.2886 -0.6456 -3.0E-4,1-1,4-2|H 1.1886 -1.721 -5.0E-4,6-1|H -0.3846 2.1891 0,3-1|H 1.3517 2.0172 -4.0E-4,3-1|H -2.9572 0.4294 -0.0013,0-1|H 2.6658 0.6956 2.0E-4,1-1',
  '(Z)-2-amino-3-ureido-acrylic acid|C4H7N3O3|49867784|2d|17|16|O 2.5369 -0.095|O 3.403 1.405|O 6.8671 1.405|N 6.001 -0.095|N 4.269 -1.095|N 7.7331 -0.095|C 4.269 -0.095,4-1|C 5.135 0.405,3-1,6-2|C 3.403 0.405,0-1,1-2,6-1|C 6.8671 0.405,2-2,3-1,5-1|H 5.135 1.025,7-1|H 6.001 -0.715,3-1|H 3.732 -1.405,4-1|H 4.8059 -1.405,4-1|H 8.27 0.215,5-1|H 7.7331 -0.715,5-1|H 2.0 0.215,0-1',
  '(Z)-2-aminobut-2-enediamide|C4H7N3O2|12318820|3d|16|15|O -1.9981 -1.5512 0.0043|O 2.311 1.0919 0.0084|N -0.4479 1.6816 -0.0032|N -2.9001 0.5546 -0.0013|N 2.8546 -1.1404 -0.0049|C -0.491 0.3177 -0.0054,2-1|C 0.5482 -0.5367 -0.0015,5-2|C -1.8469 -0.3319 0.0029,0-2,3-1,5-1|C 1.9702 -0.0855 7.0E-4,1-2,4-1,6-1|H 0.3973 -1.6129 6.0E-4,6-1|H 0.4538 2.1432 -0.0043,2-1|H -1.2708 2.253 0.1013,2-1|H -2.8274 1.5624 -0.0309,3-1|H -3.8509 0.1986 0.0053,3-1|H 3.8559 -0.9759 -0.0036,4-1|H 2.5588 -2.1116 -0.0107,4-1',
  '(Z)-2-aminobut-2-enedioic acid|C4H5NO4|18977209|3d|14|13|O -2.8346 0.6254 -4.0E-4|O 2.8114 -1.14 0|O -2.0896 -1.5152 -3.0E-4|O 2.3423 1.09 -5.0E-4|N -0.4455 1.6292 2.0E-4|C -0.481 0.2626 6.0E-4,4-1|C 0.5798 -0.566 4.0E-4,5-2|C -1.8604 -0.3131 1.0E-4,0-1,2-2,5-1|C 1.9775 -0.0728 -1.0E-4,1-1,3-2,6-1|H 0.4467 -1.6443 4.0E-4,6-1|H 0.4421 2.1154 -3.0E-4,4-1|H -1.3087 2.1581 -7.0E-4,4-1|H -3.7304 0.2255 -0.0010,0-1|H 3.7543 -0.8691 -2.0E-4,1-1',
  '(Z)-2-aminooxy-4-keto-but-2-enoic acid|C4H5NO4|21569810|3d|14|13|O 0.2252 1.3783 0.5428|O 2.5448 0.1884 0.2425|O 1.6535 -1.8269 -0.3254|O -3.2703 -0.6373 -0.0572|N 0.2416 2.162 -0.6724,0-1|C 0.2245 0.0493 0.1753,0-1|C -0.9041 -0.6437 -0.0299,5-2|C 1.5168 -0.6573 -0.0040,1-1,2-2,5-1|C -2.2322 -0.0127 0.1283,3-2,6-1|H -0.9027 -1.6893 -0.3197,6-1|H -2.2476 1.046 0.4314,8-1|H -0.568 2.7628 -0.5241,4-1|H 1.0647 2.7418 -0.5149,4-1|H 3.4156 -0.2498 0.1322,1-1',
  '(Z)-2-aminoprop-1-en-1-ol|C3H7NO|20580275|3d|12|11|O 1.9591 -0.0252 -5.0E-4|N -0.5389 1.384 1.0E-4|C -0.4302 0.0211 2.0E-4,1-1|C -1.7269 -0.7392 -4.0E-4,2-1|C 0.7369 -0.6407 6.0E-4,0-1,2-2|H -2.3163 -0.4876 0.888,3-1|H -1.5727 -1.8237 -6.0E-4,3-1|H -2.3157 -0.4873 -0.889,3-1|H 0.826 -1.7184 6.0E-4,4-1|H 0.2961 1.9564 1.0E-4,1-1|H -1.4535 1.8178 -6.0E-4,1-1|H 2.6315 -0.7287 -3.0E-4,0-1',
  '(Z)-2-ammoniobut-2-enoate|C4H7NO2|23657869|3d|14|13|O 1.4388 1.4477 0.0043|O 2.0804 -0.7415 -0.0063|N -0.5482 -1.6405 0.0059|C -0.2426 -0.2549 -0.0017,2-1|C -1.2461 0.6371 -0.0019,3-2|C -2.7162 0.3516 -0.0020,4-1|C 1.234 0.2004 0.0017,0-1,1-2,3-1|H -1.0902 -1.9104 0.838,2-1|H 0.3037 -2.2177 0.0084,2-1|H -1.0911 -1.9192 -0.8228,2-1|H -1.0124 1.6999 -0.0037,4-1|H -3.1774 0.7993 -0.8879,5-1|H -3.1773 0.7983 0.8845,5-1|H -2.9547 -0.7151 -0.0027,5-1',
  '(Z)-2-azidobut-2-enedioic acid|C4H3N3O4|20082203|3d|14|13|O 2.7333 0.2287 -0.3922|O -2.9787 1.2675 0.3837|O 1.8158 2.1181 0.4768|O -2.3415 -0.7285 -0.5127|N 0.4211 -0.967 -0.7749|N 0.4876 -1.8479 0.1,4-2|N 0.5485 -2.6729 0.8868,5-2|C 0.4038 0.2885 -0.2311,4-1|C -0.7145 0.946 0.1171,7-2|C 1.6915 1.0001 0.0017,0-1,2-2,7-1|C -2.067 0.3673 -0.0551,1-1,3-2,8-1|H -0.6732 1.9437 0.5459,8-1|H 3.5951 0.6752 -0.2494,0-1|H -3.897 0.9346 0.2917,1-1',
  '(Z)-2-chloro-1,1,1,3-tetrafluoro-but-2-ene|C4H3ClF4|45075675|3d|12|11|Cl 0.1678 -2.2081 -0.0032|F -2.1175 -0.7582 -0.0019|F -1.3105 0.9437 1.0968|F -1.3451 0.9667 -1.0773|F 2.5374 -0.5244 -0.0034|C 0.228 -0.4733 -0.0031,0-1|C -1.1228 0.1671 -0.0023,1-1,2-1,3-1,5-1|C 1.3913 0.2004 -0.0031,4-1,5-2|C 1.5715 1.686 -0.0025,7-1|H 2.1348 1.9881 0.8855,8-1|H 2.1392 1.9882 -0.8878,8-1|H 0.6251 2.2326 -0.0050,8-1',
  '(Z)-2-chloro-1,1,1,4-tetrafluoro-but-2-ene|C4H3ClF4|5708410|3d|12|11|Cl 0.0564 2.0608 0.1117|F -2.335 0.7046 0.2573|F -1.4731 -1.134 1.0388|F -1.7465 -0.8822 -1.1104|F 3.2865 -0.537 0.499|C -0.0061 0.3404 -0.0817,0-1|C -1.3803 -0.2339 0.0259,1-1,2-1,3-1,5-1|C 1.0929 -0.3965 -0.3086,5-2|C 2.5052 0.0779 -0.4319,4-1,7-1|H 0.9654 -1.4722 -0.4193,7-1|H 2.8993 -0.1851 -1.4181,8-1|H 2.6234 1.1549 -0.2959,8-1',
  '(Z)-2-chloro-1,3,3,3-tetrafluoro-prop-1-ene|C3HClF4|12589487|3d|9|8|Cl 0.903 1.8309 1.0E-4|F -1.7526 1.0167 2.0E-4|F -1.3817 -0.8291 -1.0904|F -1.3816 -0.8296 1.0902|F 2.7299 -0.4592 -1.0E-4|C -1.0008 -0.1144 0,1-1,2-1,3-1|C 0.4632 0.1566 -1.0E-4,0-1,5-1|C 1.4207 -0.7719 1.0E-4,4-1,6-2|H 1.274 -1.8418 1.0E-4,7-1',
  '(Z)-2-chloro-1,4,4-trifluoro-but-1-ene|C4H4ClF3|18380996|3d|12|11|Cl 1.0426 -1.7923 0.2284|F -1.9328 -0.8219 0.6832|F -1.6009 1.3258 0.5008|F 2.6891 0.6096 0.4969|C -0.6185 -0.0777 -1.1337|C -1.7959 0.189 -0.2094,1-1,2-1,4-1|C 0.6847 -0.2187 -0.3986,0-1,4-1|C 1.5317 0.7862 -0.1675,3-1,6-2|H -0.5395 0.7527 -1.8464,4-1|H -0.8083 -0.9821 -1.7236,4-1|H -2.7304 0.286 -0.7692,5-1|H 1.414 1.8121 -0.483,7-1',
  '(Z)-2-chloro-3-hydroxy-acrylic acid|C3H3ClO3|18969454|3d|10|9|Cl 0.642 1.8866 -4.0E-4|O -1.4024 -1.4699 -7.0E-4|O 2.559 -0.4475 -2.0E-4|O -2.0863 0.6942 1.0E-4|C 0.2567 0.2004 2.0E-4,0-1|C -1.1872 -0.1339 4.0E-4,1-1,3-2,4-1|C 1.2183 -0.73 5.0E-4,2-1,4-2|H 1.0478 -1.7981 0.0010,6-1|H -2.3589 -1.6882 -0.0012,1-1|H 3.0299 -1.2992 1.0E-4,2-1',
  '(Z)-2-cyano-3-hydroxy-acrylic acid|C4H3NO3|19430005|3d|11|10|O 0.4252 2.0008 -4.0E-4|O -1.9998 -1.4449 -1.0E-4|O -1.6979 1.1979 3.0E-4|N 2.7103 -0.5155 0|C 0.1287 -0.3473 4.0E-4|C -0.4902 1.0048 0,0-1,2-2,4-1|C -0.6283 -1.454 -3.0E-4,1-1,4-2|C 1.5522 -0.4417 1.0E-4,3-3,4-1|H -0.2343 -2.462 -7.0E-4,6-1|H 0.0044 2.8869 -5.0E-4,0-1|H -2.2895 -2.3739 -7.0E-4,1-1',
  '(Z)-2-cyano-3-hydroxy-peroxyacrylic acid|C4H3NO4|19020935|3d|12|11|O 1.2876 -1.032 -0.344|O -0.6991 2.5325 -0.2463|O 1.4225 1.0668 0.6004|O 2.7314 -0.9498 -0.1926,0-1|N -2.0512 -2.0866 0.13|C -0.7093 0.1204 0.0096|C 0.7772 0.1375 0.1354,0-1,2-2,5-1|C -1.3105 1.3076 -0.1683,1-1,5-2|C -1.4486 -1.0963 0.0758,4-3,5-1|H -2.3815 1.4288 -0.2698,7-1|H 0.2627 2.421 -0.1804,1-1|H 2.7764 -1.4762 0.624,3-1',
  '(Z)-2-diazonio-1,4-dihydroxy-3-keto-but-1-en-1-olate|C4H4N2O4|20267504|3d|14|13|O -3.3458 -0.0272 9.0E-4|O -1.2362 -1.6505 -0.0010|O 2.7561 0.0157 -0.0014|O 1.5665 -1.9739 0.0016|N 0.6002 1.5324 0|N 0.7166 2.5958 9.0E-4,4-3|C -0.974 -0.4501 0,1-2|C -2.0755 0.5944 -0.0010,0-1,6-1|C 0.4397 0.0711 -4.0E-4,4-1,6-1|C 1.5525 -0.7077 4.0E-4,2-1,3-1,8-2|H -1.9939 1.2085 -0.9023,7-1|H -1.9929 1.2114 0.8983,7-1|H -4.0121 0.6809 0,0-1|H 3.4609 -0.6556 -0.0011,2-1',
  '(Z)-2-diazonio-3-hydroxy-3-keto-1-methoxy-prop-1-en-1-olate|C4H4N2O4|20835878|3d|14|13|O -1.9519 0.3428 -0.2074|O 2.6205 0.3319 0.1184|O -1.0222 -1.8423 -0.1485|O 1.8371 -1.7999 0.0603|N 0.31 1.554 -0.0344|N 0.3091 2.6246 -0.0293,4-3|C 0.3121 0.0848 -0.0407,4-1|C -0.8702 -0.5817 -0.1224,0-1,2-1,6-2|C 1.6361 -0.5968 0.0484,1-1,3-2,6-1|C -3.1805 -0.1175 0.3556,0-1|H -3.8849 0.7196 0.3487,9-1|H -3.0426 -0.4362 1.3943,9-1|H -3.6105 -0.9236 -0.2475,9-1|H 3.5092 -0.0793 0.1789,1-1',
  '(Z)-2-hydroxybut-2-enedinitrile|C4H2N2O|17852142|3d|9|8|O -0.2154 1.5608 0|N -2.9617 -0.4688 0|N 3.0394 -0.0753 -1.0E-4|C -0.4661 0.202 1.0E-4,0-1|C 0.5318 -0.6968 0,3-2|C -1.8403 -0.1703 0,1-3,3-1|C 1.9123 -0.3515 1.0E-4,2-3,4-1|H 0.2983 -1.7584 0,4-1|H -1.0675 2.0305 -1.0E-4,0-1',
  '(Z)-2-methyl-1,3-dinitro-prop-1-ene|C4H6N2O4|22287604|3d|16|15|O 2.7622 -0.489 -0.262|O 1.0171 -1.8339 -0.2642|O -2.0575 -0.3974 1.1648|O -2.2922 -0.8716 -0.9732|N 1.6037 -0.7908 0.0744,0-1,1-2|N -1.8708 -0.1695 -0.0407,2-1,3-2|C 0.1454 1.0987 0.0568|C 0.88 0.142 0.9542,4-1,6-1|C 0.929 2.3293 -0.3314,6-1|C -1.1169 0.9821 -0.3788,5-1,6-2|H 1.6174 0.6567 1.5799,7-1|H 0.2579 -0.4526 1.6246,7-1|H 1.2482 2.8743 0.5632,8-1|H 0.3384 3.02 -0.9433,8-1|H 1.8172 2.0564 -0.9095,8-1|H -1.6429 1.6434 -1.0523,9-1',
  '(Z)-2-methyl-3-phosphino-acrolein|C4H7OP|23396771|3d|13|12|P 2.4331 0.6181 -0.0188|O -1.6432 1.3174 -0.1677|C -0.1473 -0.5375 0.0373|C -1.2523 -1.5495 0.0026,2-1|C 1.1768 -0.7299 -0.0791,0-1,2-2|C -0.5671 0.8815 0.2256,1-2,2-1|H -1.8445 -1.5026 0.9221,3-1|H -1.9134 -1.3701 -0.8511,3-1|H -0.8538 -2.5652 -0.0885,3-1|H 1.5333 -1.747 -0.2163,4-1|H 0.0968 1.5436 0.7963,5-1|H 2.1091 1.1558 1.249,0-1|H 1.7092 1.6458 -0.668,0-1',
  '(Z)-2-methyl-3-phosphino-acrylic acid|C4H7O2P|19873506|3d|14|13|P 2.3842 0.5283 -0.0096|O -0.8202 1.1077 1.1959|O -0.8671 1.284 -1.0662|C -0.1288 -0.7726 -0.0247|C -1.1402 -1.8849 -0.0351,3-1|C 1.2111 -0.8941 -0.0014,0-1,3-2|C -0.6389 0.6316 -0.059,1-1,2-2,3-1|H -1.7873 -1.8177 0.845,4-1|H -1.7632 -1.8226 -0.9329,4-1|H -0.655 -2.8661 -0.0259,4-1|H 1.6326 -1.8953 0.0192,5-1|H 3.2838 0.0133 -0.9726,0-1|H 3.253 0.05 0.9995,0-1|H -1.1542 2.0302 1.1938,1-1',
  '(Z)-3,3-dichloro-1-diazonio-prop-1-en-2-olate|C3H2Cl2N2O|15006184|3d|10|9|Cl 2.4357 -1.468 0.0744|Cl 2.4359 1.4678 0.074|O 0.1065 -2.0E-4 -1.3949|N -2.3132 -1.0E-4 0.254|N -3.332 -1.0E-4 -0.1019,3-3|C 1.5 1.0E-4 0.4897,0-1,1-1|C 0.1012 2.0E-4 -0.1304,2-1,5-1|C -0.9341 4.0E-4 0.735,3-1,6-2|H 1.4452 2.0E-4 1.5832,5-1|H -0.7833 6.0E-4 1.8096,7-1',
  '(Z)-3,4-diamino-4-hydroxy-but-3-en-2-one|C4H8N2O2|45085098|3d|16|15|O -2.4577 -0.3384 -0.0643|O 1.5263 1.0537 0.885|N -0.0834 -1.8623 0.3447|N -1.1743 1.5807 -0.3395|C -0.0985 -0.5158 0.1163,2-1|C 1.2417 0.1603 0.0886,1-2,4-1|C -1.1986 0.2362 -0.0977,0-1,3-1,4-2|C 2.2447 -0.3144 -0.9331,5-1|H 2.7155 0.5534 -1.4033,7-1|H 1.7563 -0.8995 -1.7174,7-1|H 3.0005 -0.9304 -0.4398,7-1|H -0.9547 -2.3773 0.3694,2-1|H 0.7947 -2.3414 0.4994,2-1|H -0.2983 2.0855 -0.3769,3-1|H -2.044 2.0778 -0.4833,3-1|H -3.0919 0.3787 -0.2349,0-1',
  '(Z)-3,4-diamino-4-keto-but-2-enoic acid|C4H6N2O3|20736359|3d|15|14|O 2.0584 1.466 0.3404|O -2.7803 1.1531 -0.2021|O -2.3542 -1.0657 0.0982|N 0.4429 -1.6486 0.2187|N 2.8314 -0.5406 -0.4659|C 0.4775 -0.2912 0.0849,3-1|C -0.5631 0.5486 -0.0568,5-2|C 1.8552 0.2964 0.0221,0-2,4-1,5-1|C -1.9679 0.0821 -0.0395,1-1,2-2,6-1|H -0.4101 1.6161 -0.1897,6-1|H -0.4487 -2.127 0.2517,3-1|H 1.2875 -2.1643 0.4292,3-1|H 2.6437 -1.4831 -0.7906,4-1|H 3.7901 -0.2196 -0.554,4-1|H -3.7279 0.8993 -0.1974,1-1',
  '(Z)-3,4-dihydroxy-2-keto-but-3-enal|C4H4O4|44356218|3d|12|11|O -0.7661 1.6066 0.1354|O -3.0195 -0.0719 -0.1915|O 0.8565 -1.6365 0.1038|O 2.7655 0.4003 -0.5063|C -0.6535 0.2343 0.066,0-1|C 0.6724 -0.4294 0.1541,2-2,4-1|C -1.735 -0.5379 -0.0908,1-1,4-2|C 1.8795 0.4345 0.3293,3-2,5-1|H -1.7099 -1.6181 -0.155,6-1|H 1.8926 1.0501 1.2425,7-1|H 0.1211 1.9966 0.1832,0-1|H -3.597 -0.8479 -0.2977,1-1',
  '(Z)-3-(methylamino)-2-nitro-acrylonitrile|C4H5N3O2|21614827|3d|14|13|O 1.1351 1.6377 -0.9181|O -0.0459 1.7409 0.9381|N -2.0324 -0.108 -0.0922|N 0.4978 1.1226 0.0118,0-1,1-2|N 2.6169 -1.5579 0.1249|C -0.8553 -0.787 -0.0348,2-1|C 0.3818 -0.2935 0.0167,3-1,5-2|C -3.3065 -0.7692 -0.1228,2-1|C 1.6084 -0.9856 0.0763,4-3,6-1|H -0.9975 -1.8646 -0.0316,5-1|H -2.0099 0.9056 -0.1018,2-1|H -3.3932 -1.4136 -1.0037,7-1|H -4.1101 -0.0278 -0.167,7-1|H -3.4558 -1.3755 0.7765,7-1',
  '(Z)-3-amino-1-diazonio-but-1-en-2-olate|C4H7N3O|5488510|3d|15|14|O -0.1237 0.1478 -1.4024|N -2.3296 -1.2161 -0.0303|N 2.2833 -0.023 0.2595|N 3.3058 0.0215 -0.0837,2-3|C -1.5466 -0.0689 0.4548,1-1|C -2.3627 1.2124 0.2233,4-1|C -0.127 0.0090 -0.1457,0-1,4-1|C 0.9003 -0.0828 0.7246,2-1,6-2|H -1.4742 -0.1939 1.5435,4-1|H -2.5961 1.375 -0.8352,5-1|H -1.8192 2.0909 0.5894,5-1|H -3.3144 1.1657 0.7657,5-1|H -1.8079 -2.0774 0.1264,1-1|H -2.4707 -1.1367 -1.0366,1-1|H 0.7397 -0.2029 1.7908,7-1',
  '(Z)-3-amino-2,4-dinitro-but-2-enenitrile|C4H4N4O4|3037633|3d|16|15|O -3.1613 -0.8317 -0.4149|O -2.2733 1.1501 -0.7872|O 2.8789 -0.7922 0.524|O 2.1068 -0.658 -1.5343|N -2.3701 0.0888 -0.1479,0-1,1-2|N -0.2223 -2.0494 0.4294|N 2.019 -0.4853 -0.3118,2-1,3-2|N 0.9823 2.6865 0.2839|C -1.4951 -0.0794 1.0268,4-1|C -0.2017 -0.678 0.5218,5-1,8-1|C 0.8253 0.1196 0.1755,6-1,9-2|C 0.9115 1.5291 0.2348,7-3,10-1|H -2.0047 -0.7303 1.7458,8-1|H -1.3762 0.9015 1.498,8-1|H -1.0562 -2.5598 0.692,5-1|H 0.5861 -2.5525 0.0865,5-1',
  '(Z)-3-amino-2-cyano-acrylic acid|C4H4N2O2|19389401|3d|12|11|O -0.4192 2.0121 8.0E-4|O 1.7168 1.2433 -4.0E-4|N 1.9695 -1.5812 2.0E-4|N -2.7119 -0.5366 -2.0E-4|C -0.1338 -0.3102 0|C 0.6197 -1.4222 3.0E-4,2-1,4-2|C 0.5147 1.0301 -5.0E-4,0-1,1-2,4-1|C -1.5558 -0.4354 -2.0E-4,3-3,4-1|H 0.1387 -2.3973 6.0E-4,5-1|H 2.3638 -2.5135 3.0E-4,2-1|H 2.5778 -0.7726 -2.0E-4,2-1|H -0.0127 2.9049 0.0012,0-1',
  '(Z)-3-amino-2-diazonio-prop-1-en-1-olate|C3H5N3O|19816433|3d|12|11|O 2.2808 -0.7999 0.2412|N -2.3528 -0.483 0.5245|N 0.1378 1.1788 -0.0668|N 0.2472 2.2431 0.0178,2-3|C -1.3783 -0.8039 -0.5141,1-1|C -0.0106 -0.2757 -0.1824,2-1,4-1|C 1.0759 -1.0594 -0.0203,0-1,5-2|H -1.7088 -0.3742 -1.4665,4-1|H -1.3581 -1.8913 -0.6463,4-1|H -3.2549 -0.8864 0.2735,1-1|H -2.4986 0.5258 0.5537,1-1|H 0.8476 -2.12 -0.1416,6-1',
  '(Z)-3-amino-2-formyl-acrylonitrile|C4H4N2O|21616497|3d|11|10|O 0.6112 -2.1238 -4.0E-4|N -2.5079 0.5569 -1.0E-4|N 2.2924 1.1211 -1.0E-4|C -0.1019 0.1522 4.0E-4|C -1.1978 0.9241 -3.0E-4,1-1,3-2|C -0.3122 -1.3177 4.0E-4,0-2,3-1|C 1.2161 0.6872 1.0E-4,2-3,3-1|H -1.1037 2.0063 -7.0E-4,4-1|H -1.347 -1.6856 7.0E-4,5-1|H -3.2166 1.2806 1.0E-4,1-1|H -2.7975 -0.4101 0.0012,1-1',
  '(Z)-3-amino-2-nitroso-but-2-enamide|C4H7N3O2|21312489|3d|16|15|O -1.6841 -0.7715 1.1055|O -0.8097 2.1609 0.393|N 2.472 0.4782 -0.0885|N -1.5882 -1.1465 -1.1627|N -0.1649 1.5434 -0.4569,1-2|C 1.3105 -0.2477 0.0102,2-1|C 0.0682 0.2718 -0.1273,4-1,5-2|C 1.5536 -1.712 0.3137,5-1|C -1.1574 -0.5768 0.0132,0-2,3-1,6-1|H 2.1358 -2.1697 -0.4939,7-1|H 2.1209 -1.8128 1.2459,7-1|H 0.6387 -2.2987 0.4283,7-1|H 2.4416 1.4718 -0.2788,2-1|H 3.3651 0.0173 0.0342,2-1|H -1.1196 -0.9872 -2.0491,3-1|H -2.4001 -1.7548 -1.1804,3-1',
  '(Z)-3-amino-2-nitroso-but-2-enoic acid|C4H6N2O3|21312510|3d|15|14|O -0.9777 1.4982 1.0029|O -1.8812 0.8408 -0.9668|O -1.4108 -1.8055 0.4423|N 2.4213 -0.8303 -0.0653|N -0.3257 -1.6084 -0.1067,2-2|C 1.3579 0.0381 -0.0692,3-1|C 0.0526 -0.3273 -0.0899,4-1,5-2|C 1.7983 1.4903 -0.0511,5-1|C -1.0349 0.7042 -0.0963,0-1,1-2,6-1|H 2.0706 1.7879 0.9669,7-1|H 1.0374 2.1796 -0.4274,7-1|H 2.675 1.6333 -0.6942,7-1|H 2.266 -1.8304 -0.0755,3-1|H 3.3674 -0.4712 -0.0349,3-1|H -1.6865 2.1764 1.002,0-1',
  '(Z)-3-amino-3-hydroxy-acrylonitrile|C3H4N2O|13348923|3d|10|9|O -0.858 -1.3661 1.0E-4|N -2.2483 0.5101 -2.0E-4|N 2.5187 -0.1848 -2.0E-4|C -0.9779 0.0128 1.0E-4,0-1,1-1|C 0.1238 0.781 2.0E-4,3-2|C 1.4417 0.2469 1.0E-4,2-3,4-1|H 0.0286 1.8631 1.0E-4,4-1|H -3.0367 -0.1239 -8.0E-4,1-1|H -2.4015 1.5108 -7.0E-4,1-1|H -1.7643 -1.719 -1.0E-4,0-1',
  '(Z)-3-aminoperoxyacrylic acid|C3H5NO3|46173085|3d|12|11|O 1.5982 0.6991 1.0E-4|O 0.2995 -1.2148 -1.0E-4|O 2.67 -0.2835 0,0-1|N -2.3786 -0.7329 1.0E-4|C -0.676 0.9792 -1.0E-4|C -1.9441 0.5541 0,3-1,4-2|C 0.431 -0.0011 -1.0E-4,0-1,1-2,4-1|H -0.446 2.0388 -2.0E-4,4-1|H -2.761 1.267 0,5-1|H -3.3734 -0.9205 2.0E-4,3-1|H -1.7216 -1.5021 1.0E-4,3-1|H 2.8529 -0.2319 -0.9538,2-1',
  '(Z)-3-chloro-1,2,3,3-tetrafluoro-prop-1-ene|C3HClF4|13061038|3d|9|8|Cl -1.8398 0.6923 -1.2284|F -1.5274 0.1611 1.2588|F -1.1586 -1.5003 -0.0936|F 0.7974 1.5106 0.249|F 2.756 -0.2615 -0.142|C -0.9696 -0.1617 0.0608,0-1,1-1,2-1|C 0.4733 0.2132 0.041,3-1,5-1|C 1.4688 -0.6537 -0.1454,4-1,6-2|H 1.3827 -1.7165 -0.3139,7-1',
  '(Z)-3-chloro-1,2,3-trifluoro-but-1-ene|C4H4ClF3|21459262|3d|12|11|Cl -1.7871 -0.6349 1.3246|F -1.1286 1.5163 0.1067|F 0.7994 -1.5215 -0.1867|F 2.7677 0.2572 0.0903|C -0.9689 0.1699 -0.0448,0-1,1-1|C -1.6457 -0.2288 -1.3485,4-1|C 0.4805 -0.2139 -0.0376,2-1,4-1|C 1.4826 0.6557 0.0961,3-1,6-2|H -2.6984 0.0754 -1.3481,5-1|H -1.5962 -1.3083 -1.5286,5-1|H -1.1751 0.2803 -2.1975,5-1|H 1.4039 1.7252 0.219,7-1',
  '(Z)-3-chloro-1,3,3-trifluoro-2-methyl-prop-1-ene|C4H4ClF3|21459279|3d|12|11|Cl -1.3574 0.6886 1.4996|F -0.3564 1.396 -0.7543|F -1.7541 -0.2616 -0.8412|F 2.0047 1.0429 0.0271|C 0.4219 -0.6988 0.0091|C -0.7312 0.2583 -0.107,0-1,1-1,2-1,4-1|C 0.0879 -2.1621 0.079,4-1|C 1.6846 -0.2633 0.0877,3-1,4-2|H -0.5738 -2.3649 0.9271,6-1|H -0.4147 -2.4811 -0.8397,6-1|H 0.9837 -2.7805 0.2003,6-1|H 2.5698 -0.8738 0.189,7-1',
  '(Z)-3-chloro-1,3-difluoro-2-methyl-prop-1-ene|C4H5ClF2|21459253|3d|12|11|Cl 1.9125 -0.4472 1.0145|F 1.0987 0.9183 -0.9871|F -0.8955 1.7666 0.3874|C -0.5611 -0.5166 -0.0759|C 0.8849 -0.3067 -0.4294,0-1,1-1,3-1|C -1.0895 -1.9185 -0.1896,3-1|C -1.3499 0.5041 0.28,2-1,3-2|H 1.222 -1.0477 -1.1603,4-1|H -0.9818 -2.2836 -1.2161,5-1|H -0.5387 -2.5884 0.4784,5-1|H -2.1499 -1.9793 0.0773,5-1|H -2.3986 0.448 0.5321,6-1',
  '(Z)-3-chloro-1-diazonio-prop-1-en-2-olate|C3H3ClN2O|5487810|3d|10|9|Cl 2.7549 -0.7346 0.7006|O 0.3672 1.5059 0.2572|N -1.9118 -0.337 0.012|N -2.9323 -0.1459 0.3091,2-3|C 1.8319 -0.0345 -0.6581,0-1|C 0.4225 0.3422 -0.2305,1-1,4-1|C -0.5325 -0.5962 -0.3902,2-1,5-2|H 1.8197 -0.7894 -1.4532,4-1|H 2.4 0.8182 -1.0512,4-1|H -0.3095 -1.5683 -0.818,6-1',
  '(Z)-3-chloro-2-diazonio-1-hydroxy-3-keto-prop-1-en-1-olate|C3HClN2O3|22169753|3d|10|9|Cl -2.711 -0.1931 -5.0E-4|O 2.3205 -0.5003 -4.0E-4|O 1.6172 1.7136 1.0E-4|O -1.1954 1.9575 4.0E-4|N -0.0538 -1.5295 4.0E-4|N -0.1452 -2.5969 2.0E-4,4-3|C 0.0712 -0.0664 -3.0E-4,4-1|C 1.3109 0.4861 -1.0E-4,1-1,2-1,6-2|C -1.2145 0.7291 1.0E-4,0-1,3-2,6-1|H 3.1599 -0.0077 -3.0E-4,1-1',
  '(Z)-3-chloro-2-hydroxy-acrolein|C3H3ClO2|19779053|3d|9|8|Cl 2.6751 0.0601 -5.0E-4|O -0.0272 -1.4185 1.0E-4|O -2.3912 0.0455 -5.0E-4|C -0.0186 -0.0436 5.0E-4,1-1|C 1.0869 0.7074 3.0E-4,0-1,3-2|C -1.3249 0.6491 1.0E-4,2-2,3-1|H 1.0954 1.7897 2.0E-4,4-1|H -1.2889 1.7517 0,5-1|H -0.9561 -1.7076 0,1-1',
  '(Z)-3-chloro-2-hydroxy-acrylic acid|C3H3ClO3|18994456|3d|10|9|Cl 2.8708 0.2752 -1.0E-4|O 0.4436 -1.5938 3.0E-4|O -2.0338 -0.7974 -5.0E-4|O -1.5272 1.4213 2.0E-4|C 0.2215 -0.2332 1.0E-4,1-1|C -1.1778 0.2515 3.0E-4,2-1,3-2,4-1|C 1.2029 0.6764 -3.0E-4,0-1,4-2|H 1.0528 1.7481 -5.0E-4,6-1|H 1.4061 -1.7365 3.0E-4,1-1|H -2.9708 -0.5068 -7.0E-4,2-1',
  '(Z)-3-hydrazino-2-nitroso-acrylonitrile|C3H4N4O|23032406|3d|12|11|O -1.2491 1.892 0.3933|N 2.0655 0.1669 -0.0285|N 3.2316 -0.5536 0.1128,1-1|N -0.5625 1.2902 -0.436,0-2|N -2.4605 -1.5016 0.0734|C 0.8684 -0.4761 0.0437,1-1|C -0.3706 0.0062 -0.1376,3-1,5-2|C -1.5228 -0.8239 -0.0211,4-3,6-1|H 0.9831 -1.5311 0.2893,5-1|H 2.1053 1.1383 -0.3125,1-1|H 3.9274 0.0418 0.5597,2-1|H 3.5972 -0.764 -0.8151,2-1',
  '(Z)-3-hydroperoxy-2-methyl-acrylic acid|C4H6O4|20208884|3d|14|13|O 1.7145 0.4985 0.1058|O -2.3725 0.4288 0.5246|O -0.734 1.6661 -0.4426|O 3.0968 0.065 0.1431,0-1|C -0.3639 -0.6705 -0.0799|C -1.1669 -1.9318 -0.2101,4-1|C 0.9752 -0.6489 -0.0124,0-1,4-2|C -1.1491 0.5928 -0.0286,1-1,2-2,4-1|H -1.7502 -2.1179 0.6976,5-1|H -1.8513 -1.8668 -1.0625,5-1|H -0.5229 -2.8029 -0.373,5-1|H 1.5622 -1.5572 -0.0481,6-1|H -2.8793 1.2682 0.5518,1-1|H 3.2114 0.1715 1.1033,3-1',
  '(Z)-3-hydroxy-2-methyl-acrylamide|C4H7NO2|21225966|3d|14|13|O -2.0928 -0.6457 0.2319|O 0.2802 -1.6312 -0.4566|N 2.001 -0.4373 0.4479|C -0.0901 0.7066 -0.0508|C 0.5953 2.0311 -0.2151,3-1|C 0.7231 -0.5599 -0.0462,1-2,2-1,3-1|C -1.4168 0.5364 0.0889,0-1,3-2|H 1.1537 2.2953 0.6881,4-1|H 1.2855 2.0047 -1.0644,4-1|H -0.1284 2.8312 -0.4042,4-1|H -2.1177 1.3608 0.0947,6-1|H 2.3804 0.4338 0.8031,2-1|H 2.6188 -1.2415 0.4846,2-1|H -1.4618 -1.3819 0.2635,0-1',
  '(Z)-3-hydroxy-2-methyl-acrylonitrile|C4H5NO|18684431|3d|11|10|O 1.5931 1.3243 2.0E-4|N -1.9329 1.0081 4.0E-4|C 0.1218 -0.5663 -3.0E-4|C -0.1193 -2.0486 3.0E-4,2-1|C 1.3476 -0.0217 0,0-1,2-2|C -1.0104 0.3042 -5.0E-4,1-3,2-1|H -0.6864 -2.3447 -0.8886,3-1|H 0.8195 -2.6128 9.0E-4,3-1|H -0.687 -2.3439 0.8891,3-1|H 2.2619 -0.5999 4.0E-4,4-1|H 2.5598 1.437 5.0E-4,0-1',
  '(Z)-3-ureidoperoxyacrylic acid|C4H6N2O4|46173244|3d|16|15|O 2.86 0.3936 -0.372|O -3.3329 0.7051 -0.1184|O 1.3265 -1.0164 0.6334|O 3.6695 -0.814 -0.3442,0-1|N -1.128 -0.0431 0.0043|N -2.8646 -1.5416 -0.1572|C -0.5078 1.1665 0.0827,4-1|C 0.8206 1.2854 0.1732,6-2|C -2.5065 -0.2058 -0.0919,1-2,4-1,5-1|C 1.6632 0.0703 0.1901,0-1,2-2,7-1|H -1.1392 2.0476 0.0563,6-1|H -0.5634 -0.8867 0.0147,4-1|H 1.2975 2.2585 0.195,7-1|H -2.1713 -2.2817 -0.1342,5-1|H -3.837 -1.8212 -0.2303,5-1|H 3.5095 -1.0629 -1.2707,3-1',
  '(Z)-4-(hydroxyamino)but-2-ene-1,3-diol|C4H9NO3|20793614|3d|17|16|O 0.0785 -1.4702 -0.9129|O -2.8538 1.0788 -0.2827|O 2.0272 1.5118 -0.3574|N 2.4534 0.1416 -0.1495,2-1|C 1.4906 -0.4221 0.7922,3-1|C 0.1343 -0.6138 0.1711,0-1,4-1|C -0.9763 -0.0281 0.6479,5-2|C -2.3539 -0.198 0.0914,1-1,6-1|H 1.4357 0.2021 1.6931,4-1|H 1.8606 -1.4006 1.1205,4-1|H -0.893 0.6245 1.5145,6-1|H -3.0115 -0.6186 0.8585,7-1|H -2.379 -0.8498 -0.7866,7-1|H 3.3461 0.288 0.32,3-1|H 0.9837 -1.7787 -1.0907,0-1|H -3.7581 0.9452 -0.6145,1-1|H 2.0356 1.5365 -1.3292,2-1',
  '(Z)-4-amino-2-aminooxy-4-keto-but-2-enoic acid|C4H6N2O4|21661265|3d|16|15|O -0.4365 -1.3252 0.4578|O -2.803 -0.2847 0.2599|O 2.2965 -0.9367 0.3148|O -2.0116 1.7846 -0.2342|N 2.9902 1.1951 -0.1897|N -0.4533 -2.058 -0.7884,0-1|C -0.4538 0.0187 0.1445,0-1|C 0.6479 0.7671 -0.0483,6-2|C 2.0368 0.2315 0.0501,2-2,4-1,7-1|C -1.8132 0.6077 0.0336,1-1,3-2,6-1|H 0.5526 1.8221 -0.2915,7-1|H 2.7597 2.1593 -0.4081,4-1|H 3.9781 0.9657 -0.1549,4-1|H 0.3715 -2.6457 -0.676,5-1|H -1.2613 -2.662 -0.6445,5-1|H -3.6916 0.1238 0.1826,1-1',
  '(Z)-4-amino-3-(hydroxyamino)-4-nitroso-but-3-en-2-one oxime|C4H8N4O3|11816006|3d|19|18|O 1.1426 -2.4175 0.0688|O 2.9981 1.2598 0.5526|O -3.474 0.4387 0.1149|N -0.0918 -1.8159 0.1259,0-1|N -1.2741 1.689 -0.1256|N 1.7948 0.6409 0.898,1-1|N -2.4761 -0.2923 0.1204,2-2|C -0.1711 -0.4572 -0.0116,3-1|C 1.1588 0.2262 -0.1591,5-2,7-1|C -1.2842 0.3178 -0.0139,4-1,6-1,7-2|C 1.6771 0.4104 -1.5705,8-1|H 1.7875 1.4773 -1.7843,10-1|H 0.9867 -0.0216 -2.3005,10-1|H 2.6462 -0.0861 -1.6734,10-1|H -0.9131 -2.402 0.2029,3-1|H -0.4005 2.1913 -0.2178,4-1|H -2.1468 2.203 -0.1106,4-1|H 1.1183 -2.9973 0.8489,0-1|H 3.3473 1.5086 1.425,1-1',
  '(Z)-4-amino-4-hydroxy-but-3-en-2-one|C4H7NO2|15532046|3d|14|13|O 1.351 1.2556 0.0015|O -1.3253 1.2315 -0.0017|N 2.4305 -0.8087 -6.0E-4|C 0.0493 -0.7241 -5.0E-4|C -1.2533 0.0052 7.0E-4,1-2,3-1|C 1.2506 -0.1221 -1.0E-4,0-1,2-1,3-2|C -2.5029 -0.8375 7.0E-4,4-1|H -0.0092 -1.8091 -0.0041,3-1|H -2.2903 -1.867 0.3011,6-1|H -3.2164 -0.4204 0.7169,6-1|H -2.9375 -0.8376 -1.002,6-1|H 2.4288 -1.8211 -0.0010,2-1|H 3.3069 -0.3031 7.0E-4,2-1|H 2.3014 1.4616 0.0019,0-1',
  '(Z)-4-aminobut-2-en-2-ol|C4H9NO|18450356|3d|15|14|O 1.1201 1.3577 -0.1271|N -2.5287 -0.2017 -0.4953|C -1.5169 0.2208 0.4685,1-1|C -0.2376 -0.5441 0.2944,2-1|C 0.9611 -0.0067 0.0162,0-1,3-2|C 2.202 -0.826 -0.1567,4-1|H -1.3659 1.3016 0.3796,2-1|H -1.8944 0.0322 1.4795,2-1|H -0.3106 -1.6244 0.4074,3-1|H 2.6184 -0.6752 -1.158,5-1|H 2.0108 -1.8967 -0.031,5-1|H 2.9559 -0.5312 0.5804,5-1|H -2.2523 0.0966 -1.4304,1-1|H -3.4036 0.2823 -0.2964,1-1|H 2.0572 1.5293 -0.3235,0-1',
  '(Z)-4-aminobut-3-enoic acid|C4H7NO2|15944666|3d|14|13|O -2.4527 0.8676 0.1342|O -1.5465 -1.19 0.4463|N 2.6405 0.5769 0.695|C -0.1975 0.587 -0.5454|C 0.8904 -0.4349 -0.6758,3-1|C -1.4384 -0.0348 0.0586,0-1,1-2,3-1|C 2.1041 -0.3719 -0.1129,2-1,4-2|H 0.1021 1.4304 0.0836,3-1|H -0.4499 0.9615 -1.5431,3-1|H 0.6733 -1.2946 -1.3073,4-1|H 2.8106 -1.1755 -0.2952,6-1|H 2.1031 1.3921 0.959,2-1|H 3.5869 0.4641 1.0362,2-1|H -3.2611 0.4759 0.5284,0-1',
  '(Z)-4-chloro-1,1,1,2-tetrafluoro-but-2-ene|C4H3ClF4|10261404|3d|12|11|Cl 3.5061 -0.5983 0.5788|F 0.1074 1.6849 0.2233|F -2.3066 0.7365 0.424|F -1.8686 -0.7188 -1.1369|F -1.4549 -1.1991 0.9475|C -0.0392 0.3728 -0.0753,1-1|C -1.4078 -0.2006 0.0295,2-1,3-1,4-1,5-1|C 1.0438 -0.3251 -0.4473,5-2|C 2.4198 0.2477 -0.5437,0-1,7-1|H 0.927 -1.3763 -0.7017,7-1|H 2.4523 1.3132 -0.2989,8-1|H 2.8118 0.1151 -1.5562,8-1',
  '(Z)-4-hydrazino-4-keto-but-2-enoic acid|C4H6N2O3|12898265|3d|15|14|O 1.3962 -0.5853 1.3042|O -2.7046 0.7992 -0.4789|O -1.0205 0.8701 1.0587|N 1.5816 0.329 -0.8254|N 2.5764 1.212 -0.4543,3-1|C 0.0012 -1.404 -0.4489|C 1.0586 -0.5261 0.126,0-2,3-1,5-1|C -1.2756 -1.0028 -0.4346,5-2|C -1.6133 0.3081 0.1533,1-1,2-2,7-1|H 0.3058 -2.3431 -0.8944,5-1|H -2.0588 -1.5985 -0.8884,7-1|H 1.2681 0.3395 -1.7912,3-1|H 3.3636 1.0503 -1.081,4-1|H 2.2347 2.1481 -0.6677,4-1|H -2.9724 1.6736 -0.1238,1-1',
  '(Z)-4-hydroxy-2-keto-but-3-enal|C4H4O3|5492050|3d|11|10|O 2.3677 -0.6182 -0.1615|O -0.1333 -1.2957 0.1461|O -2.6257 0.0155 -0.4729|C 0.6306 0.9812 0.0611|C -0.3694 -0.0996 0.1754,1-2,3-1|C 1.9191 0.6729 -0.098,0-1,3-2|C -1.789 0.3439 0.3497,2-2,4-1|H 0.3003 2.0118 0.1071,3-1|H 2.7193 1.3903 -0.1909,5-1|H -1.9839 0.9589 1.2422,6-1|H 1.6344 -1.2454 -0.0777,0-1',
  '(Z)-[chloro(methoxy)methylene]carbamic acid|C3H4ClNO3|20522197|3d|12|11|Cl -0.2822 2.0204 0.4235|O -2.0947 0.1779 0.0496|O 2.0785 -1.0618 0.8029|O 2.0456 0.4821 -0.859|N 0.1028 -0.5622 -0.1409|C -2.5508 -1.1551 -0.2217,1-1|C -0.746 0.3958 0.0731,0-1,1-1,4-2|C 1.4468 -0.2971 -0.1275,2-1,3-2,4-1|H -3.6439 -1.1479 -0.2017,5-1|H -2.1915 -1.8429 0.5495,5-1|H -2.2212 -1.4736 -1.215,5-1|H 3.0453 -0.8962 0.816,2-1',
  '(Z)-but-1-ene-1,2,4-triol|C4H8O3|22033790|3d|15|14|O -2.011 1.0709 0.6192|O 0.5905 -1.3503 0.7288|O 2.5725 0.608 0.2385|C -0.8775 -0.3721 -0.943|C -2.08 -0.1964 -0.0211,0-1,3-1|C 0.4284 -0.3385 -0.1973,1-1,3-1|C 1.3773 0.5783 -0.4251,2-1,5-2|H -0.9625 -1.3246 -1.4792,3-1|H -0.8923 0.4231 -1.6991,3-1|H -3.0046 -0.2348 -0.6062,4-1|H -2.1261 -0.9753 0.7465,4-1|H 1.2892 1.3767 -1.1485,6-1|H -2.7989 1.1484 1.1839,0-1|H -0.1489 -1.9742 0.6345,1-1|H 3.0732 1.3653 -0.112,2-1',
  '(Z)-but-1-ene-1,2-diol|C4H8O2|19387705|3d|14|13|O -0.2796 -1.5299 0.1748|O -2.2984 0.4464 0.2313|C 1.3755 0.102 -0.6168|C 2.2428 0.5122 0.5649,2-1|C -0.0319 -0.2226 -0.2,0-1,2-1|C -1.0085 0.6919 -0.1543,1-1,4-2|H 1.8243 -0.7572 -1.1289,2-1|H 1.3672 0.9188 -1.3494,2-1|H 1.8442 1.4037 1.0606,3-1|H 2.3061 -0.2914 1.3063,3-1|H 3.2586 0.7403 0.2261,3-1|H -0.8632 1.7298 -0.4237,5-1|H 0.5578 -2.0213 0.1198,0-1|H -2.7802 1.2895 0.1664,1-1',
  '(Z)-but-2-ene-1,1,3-triol|C4H8O3|20245125|3d|15|14|O -1.9848 -0.1101 1.1704|O -1.9849 -0.1133 -1.1701|O 1.4487 1.3615 -0.0017|C -1.2584 0.2412 -3.0E-4,0-1,1-1|C 0.0223 -0.5365 7.0E-4,3-1|C 1.2559 -0.0060 -1.0E-4,2-1,4-2|C 2.5012 -0.8367 0.0011,5-1|H -1.0814 1.322 -0.0018,3-1|H -0.0783 -1.6205 0.0021,4-1|H 3.1023 -0.6187 -0.8875,6-1|H 2.282 -1.9095 0.0026,6-1|H 3.1023 -0.6163 0.889,6-1|H -2.5687 0.6383 1.3808,0-1|H -2.5688 0.6345 -1.3824,1-1|H 2.4073 1.5272 -0.0019,2-1',
  '(Z)-but-2-ene-1,2,4-triol|C4H8O3|19359002|3d|15|14|O 0.5778 -1.4859 0.3095|O 2.543 0.595 0.6687|O -2.7507 0.5924 0.6006|C 0.5059 -0.2242 -0.2493,0-1|C -0.6772 0.3494 -0.5208,3-2|C 1.8184 0.4366 -0.5437,1-1,3-1|C -2.0171 -0.2633 -0.265,2-1,4-1|H -0.688 1.3399 -0.9713,4-1|H 1.6881 1.4242 -0.9982,5-1|H 2.4073 -0.1838 -1.2273,5-1|H -2.5647 -0.3578 -1.208,6-1|H -1.9497 -1.2508 0.2007,6-1|H 1.5187 -1.7029 0.4279,0-1|H 3.3932 1.0085 0.4411,1-1|H -3.6253 0.1871 0.7286,2-1',
  '(Z)-but-2-ene-1,3-diol|C4H8O2|15151908|3d|14|13|O -1.0992 -1.3594 -0.127|O 2.452 0.2048 -0.5153|C 0.2523 0.5448 0.2996|C -0.9446 0.0054 0.0193,0-1,2-2|C 1.5266 -0.2173 0.4775,1-1,2-1|C -2.1871 0.8217 -0.1543,3-1|H 0.3278 1.6248 0.4087,2-1|H 1.3998 -1.3009 0.3973,4-1|H 1.9554 0.0020 1.46,4-1|H -2.9415 0.5238 0.581,5-1|H -2.6015 0.6717 -1.1564,5-1|H -1.9988 1.8926 -0.0263,5-1|H -2.0355 -1.5333 -0.3251,0-1|H 2.087 -0.0418 -1.3825,1-1',
  '(Z)-carboxymethyl-methyloximino-oxido-ammonium|C3H6N2O4|12917294|3d|15|14|O 2.3495 -0.0060 0.1998|O -3.1028 -0.4769 -0.4841|O 0.5147 1.6543 0.5718|O -1.5934 -0.723 1.2007|N 0.3145 0.6461 -0.1849,2-1|N 1.1439 -0.2752 -0.4677,0-1,4-2|C -1.0063 0.5085 -0.8126,4-1|C -1.89 -0.2899 0.0973,1-1,3-2,6-1|C 3.27 -1.0378 -0.1202,0-1|H -0.8902 0.0024 -1.7759,6-1|H -1.4217 1.51 -0.9578,6-1|H 2.8871 -2.0069 0.2149,8-1|H 4.2116 -0.8348 0.3966,8-1|H 3.4582 -1.0592 -1.1981,8-1|H -3.706 -0.9982 0.0876,1-1',
  '(Z)-chloromethyloximino-(dimethylamino)-oxido-ammonium|C3H8ClN3O2|11228916|3d|17|16|Cl -4.1565 -0.1775 0.1417|O -1.554 -0.1884 0.0498|O 0.5401 -1.4122 0.5508|N 2.0039 0.2905 -0.2667|N 0.6233 -0.2472 0.0292,2-1,3-1|N -0.3705 0.4856 -0.2903,1-1,4-2|C 3.0436 -0.7006 -0.5515,3-1|C 2.5194 1.3121 0.6478,3-1|C -2.6494 0.6377 -0.311,0-1,1-1|H 3.3118 -1.2719 0.3437,6-1|H 3.9458 -0.2224 -0.9479,6-1|H 2.6942 -1.4028 -1.3159,6-1|H 1.7873 2.1182 0.7636,7-1|H 3.4371 1.7666 0.2595,7-1|H 2.7213 0.8911 1.6384,7-1|H -2.6027 1.5919 0.2227,8-1|H -2.6612 0.8064 -1.3921,8-1',
  '(Z)-dimethylamino-methyloximino-oxido-ammonium|C3H9N3O2|10630468|3d|17|16|O -2.0351 0.3271 0.0757|O 0.0735 1.6287 0.069|N 1.5041 -0.2523 -0.2846|N 0.1379 0.3605 -0.0842,1-1,2-1|N -0.8656 -0.4267 -0.113,0-1,3-2|C 1.6757 -1.6348 0.1683,2-1|C 2.6511 0.559 0.1276,2-1|C -3.1415 -0.5616 0.0412,0-1|H 2.6551 -2.0296 -0.1237,5-1|H 0.93 -2.2907 -0.293,5-1|H 1.5769 -1.7096 1.2564,5-1|H 2.6217 1.5413 -0.3556,6-1|H 3.5961 0.0941 -0.1746,6-1|H 2.6629 0.707 1.2127,6-1|H -3.1957 -1.0642 -0.9295,7-1|H -4.0565 0.0183 0.1879,7-1|H -3.0611 -1.3006 0.8444,7-1',
  '(Z)-methoxymethyloximino-methyl-oxido-ammonium|C3H8N2O3|12947975|3d|16|15|O -2.6997 -0.2528 0.3675|O -0.3571 0.0233 0.1711|O 1.7563 1.3589 0.2795|N 1.8046 0.1156 -0.0044,2-1|N 0.8233 -0.688 -0.0964,1-1,3-2|C -1.453 -0.8802 0.067,0-1,1-1|C 3.1157 -0.4939 -0.2617,3-1|C -2.9901 0.8171 -0.5226,0-1|H -1.319 -1.6944 0.7874,5-1|H -1.4957 -1.3087 -0.9418,5-1|H 3.8938 0.2666 -0.1579,6-1|H 3.121 -0.8923 -1.2795,6-1|H 3.2785 -1.2916 0.4675,6-1|H -2.996 0.4658 -1.559,7-1|H -2.2672 1.6294 -0.4024,7-1|H -3.984 1.203 -0.2805,7-1',
  '(Z)-methyloximino-oxido-vinyl-ammonium|C3H6N2O2|21593790|3d|13|12|O -1.7312 0.3625 -3.0E-4|O 0.5341 1.3725 2.0E-4|N 0.4314 0.0979 -1.0E-4,1-1|N -0.6653 -0.5524 2.0E-4,0-1,2-2|C 1.5952 -0.7588 1.0E-4,2-1|C -2.9442 -0.3748 1.0E-4,0-1|C 2.78 -0.1469 -2.0E-4,4-2|H -3.7789 0.3311 -3.0E-4,5-1|H -3.0109 -0.9973 0.8978,5-1|H -3.0109 -0.9983 -0.8969,5-1|H 1.4848 -1.8364 4.0E-4,4-1|H 3.6862 -0.745 0,6-1|H 2.9126 0.9288 -5.0E-4,6-1',
  '(alanylamino)urea|C4H10N4O2|23169911|3d|20|19|O -0.7033 1.0307 1.0709|O 2.0334 -1.3263 0.4427|N 0.1309 0.1623 -0.91|N -3.2679 0.6692 0.1232|N 1.402 0.6148 -0.6645,2-1|N 3.5219 0.4033 0.187|C -2.2012 -0.175 -0.4084,3-1|C -0.8648 0.4172 0.0177,0-2,2-1,6-1|C -2.3392 -1.5972 0.1209,6-1|C 2.2883 -0.1991 0.0205,1-2,4-1,5-1|H -2.2719 -0.1827 -1.5022,6-1|H -2.2675 -1.6277 1.2143,8-1|H -3.2989 -2.0368 -0.1714,8-1|H -1.5423 -2.2367 -0.2746,8-1|H -0.0131 -0.3516 -1.7728,2-1|H -4.1739 0.2836 -0.1405,3-1|H -3.2176 1.5935 -0.3039,3-1|H 1.6409 1.5387 -1.007,4-1|H 3.7105 1.3343 -0.1691,5-1|H 4.2773 -0.0697 0.6715,5-1',
  '(allylamino)methanol|C4H9NO|15470286|3d|15|14|O -2.9378 0.4136 -0.0637|N -0.5785 0.2702 0.1753|C 0.5827 -0.6059 0.0579,1-1|C -1.8033 -0.4393 -0.171,0-1,1-1|C 1.85 0.107 0.417,2-1|C 2.8869 0.2543 -0.4155,4-2|H 0.6485 -1.0094 -0.9603,2-1|H 0.4749 -1.4577 0.7405,2-1|H -0.4722 1.0616 -0.4595,1-1|H -1.7619 -0.8104 -1.2008,3-1|H -1.9616 -1.2847 0.5068,3-1|H 1.9284 0.5177 1.4208,4-1|H 3.7803 0.7775 -0.0924,5-1|H 2.8649 -0.1395 -1.4255,5-1|H -3.7169 -0.1165 -0.3038,0-1',
  '(allylamino)urea|C4H9N3O|22179161|3d|17|16|O 1.8811 1.3912 0.1743|N -0.2984 -0.2737 0.6495|N 0.9231 -0.729 0.1831,1-1|N 3.0978 -0.4381 -0.4912|C -1.3557 -0.6137 -0.293,1-1|C -2.7016 -0.195 0.2134,4-1|C 1.9511 0.1789 -0.0234,0-2,2-1,3-1|C -3.4974 0.6795 -0.4127,5-2|H -1.3813 -1.6981 -0.4608,4-1|H -1.1515 -0.1422 -1.2628,4-1|H -0.4636 -0.7528 1.5347,1-1|H 1.0475 -1.7242 0.0274,2-1|H -3.0501 -0.6405 1.142,5-1|H -4.4646 0.9378 0.0044,7-1|H -3.2023 1.1505 -1.3438,7-1|H 3.136 -1.4394 -0.649,3-1|H 3.9375 0.0949 -0.6912,3-1',
  '(allylideneamino)urea|C4H7N3O|5152583|3d|15|14|O 2.3115 1.2467 -0.0014|N 0.7946 -0.5102 0.0017|N -0.2786 0.3123 0.0026,1-1|N 3.0515 -0.9273 -0.0015|C 2.0648 0.0415 -2.0E-4,0-2,1-1,3-1|C -1.4121 -0.3092 0.0013,2-2|C -2.6953 0.4196 1.0E-4,5-1|C -3.8364 -0.2734 -0.0026,6-2|H 0.6419 -1.5135 0.0013,1-1|H -1.4796 -1.413 -2.0E-4,5-1|H -2.6843 1.5026 0.0014,6-1|H 4.0346 -0.6768 -0.0032,3-1|H 2.8253 -1.9162 -5.0E-4,3-1|H -4.7885 0.2467 -0.0035,7-1|H -3.8564 -1.3579 -0.0038,7-1',
  '(aminomethylamino)methanol|C2H8N2O|13546267|3d|13|12|O -2.3781 -0.3264 0.0030|N 0.0015 -0.329 -0.0056|N 2.3878 -0.3338 0.0026|C 1.1968 0.5058 4.0E-4,1-1,2-1|C -1.2081 0.4834 -4.0E-4,0-1,1-1|H 1.2243 1.1558 -0.881,3-1|H 1.2183 1.1413 0.8921,3-1|H 0.0061 -0.9167 -0.8383,1-1|H -1.2477 1.119 0.8906,4-1|H -1.2559 1.1249 -0.8864,4-1|H 2.3732 -0.9372 -0.8185,2-1|H 2.3557 -0.9553 0.8097,2-1|H -2.2605 -0.9817 0.7116,0-1',
  '(carbethoxyamino)carbamic acid|C4H8N2O4|43503|3d|18|17|O 1.8969 -0.3986 -0.127|O 0.9014 1.6349 0.2619|O -3.7528 0.5572 0.0187|O -2.758 -1.4596 0.3041|N -0.3317 -0.2378 -0.3223|N -1.5303 0.4252 -0.2866,4-1|C 3.1765 0.1821 0.1492,0-1|C 4.2429 -0.8822 0.0031,6-1|C 0.8272 0.4464 -0.0347,0-1,1-2,4-1|C -2.6721 -0.2676 0.0336,2-1,3-2,5-1|H 3.3675 0.9971 -0.5579,6-1|H 3.1849 0.577 1.1712,6-1|H 5.2357 -0.4719 0.2076,7-1|H 4.0549 -1.7131 0.6913,7-1|H 4.2345 -1.2999 -1.009,7-1|H -0.343 -1.2203 -0.5743,4-1|H -1.5298 1.4142 -0.512,5-1|H -4.5794 0.0802 0.246,2-1',
  '(carbomethoxyamino)carbamic acid|C3H6N2O4|22164004|3d|15|14|O 2.296 -0.4149 -0.4719|O 1.0872 0.9063 0.9671|O -3.1694 0.5164 0.1878|O -1.853 -1.2897 0.5665|N 0.1341 -0.0277 -0.9271|N -1.1 0.5175 -0.6888,4-1|C 1.1633 0.2206 -0.0478,0-1,1-2,4-1|C -2.0118 -0.185 0.0606,2-1,3-2,5-1|C 3.4536 -0.2437 0.3536,0-1|H 0.2383 -0.5986 -1.7585,4-1|H -1.2903 1.4311 -1.0856,5-1|H 4.2787 -0.8003 -0.0989,8-1|H 3.2671 -0.6438 1.3546,8-1|H 3.7293 0.8139 0.404,8-1|H -3.8339 0.0306 0.7213,2-1',
  '(carbomethoxyamino)methylcarbamic acid|C4H8N2O4|20674170|3d|18|17|O -2.6209 0.8982 -0.2648|O -2.2853 -1.2504 0.4788|O 3.7998 0.515 -0.5618|O 2.5582 0.4485 1.3338|N -0.5469 0.0401 -0.3455|N 1.7792 -0.4701 -0.6575|C 0.5002 -0.9429 -0.1789,4-1,5-1|C -1.8588 -0.2034 0.0022,0-1,1-2,4-1|C 2.6881 0.1816 0.1455,2-1,3-2,5-1|C -4.0135 0.7834 0.0482,0-1|H 0.5658 -1.202 0.8829,6-1|H 0.2314 -1.8391 -0.7466,6-1|H -0.3036 0.9466 -0.732,4-1|H 2.0102 -0.6084 -1.6365,5-1|H -4.4992 1.7273 -0.213,9-1|H -4.1471 0.6041 1.1193,9-1|H -4.4684 -0.02 -0.539,9-1|H 4.4599 0.9818 -0.0061,2-1',
  '(carboxyamino)carbamic acid|C2H4N2O4|11062363|3d|12|11|O -2.7201 -0.9055 0.0334|O 2.7204 0.9053 0.0337|O -2.0613 1.2375 -0.3005|O 2.061 -1.2377 -0.3003|N -0.5399 -0.4213 0.2847|N 0.54 0.4217 0.2842,4-1|C -1.7832 0.0783 -0.0173,0-1,2-2,4-1|C 1.7831 -0.0782 -0.0179,1-1,3-2,5-1|H -0.3795 -1.3943 0.5224,4-1|H 0.3797 1.3947 0.5219,5-1|H -3.6161 -0.568 -0.1802,0-1|H 3.6163 0.5673 -0.1794,1-1',
  '(carboxyamino)methylcarbamic acid|C3H6N2O4|13654841|3d|15|14|O -3.3955 -0.2894 0.5452|O 2.9837 -1.1958 0.3148|O -2.0903 -0.47 -1.3007|O 2.7952 0.874 -0.5875|N -1.3098 0.5508 0.6377|N 0.9651 -0.1761 0.3876|C 0.0102 0.8819 0.1571,4-1,5-1|C -2.2396 -0.0979 -0.1431,0-1,2-2,4-1|C 2.2811 -0.0777 -0.0112,1-1,3-2,5-1|H 0.3512 1.7781 0.6848,6-1|H -0.0212 1.0954 -0.9166,6-1|H -1.5558 0.789 1.5935,4-1|H 0.6561 -1.0183 0.8625,5-1|H -4.0707 -0.7513 0.0039,0-1|H 3.9214 -1.1323 0.0338,1-1',
  '(chlorocarbonylamino)carbamic acid|C2H3ClN2O3|21277207|3d|11|10|Cl 3.055 0.6724 0.0674|O -2.7894 -0.5188 0.1159|O -1.5113 1.0714 -0.8684|O 1.3836 -1.179 -0.803|N -0.655 -0.2894 0.8105|N 0.5865 0.2918 0.783,4-1|C -1.6269 0.1684 -0.0476,1-1,2-2,4-1|C 1.5576 -0.2167 -0.0577,0-1,3-2,5-1|H -0.8045 -1.0405 1.4751,4-1|H 0.7426 1.0843 1.3959,5-1|H -3.4903 -0.2001 -0.492,1-1',
  '(chloromethylamino)methanol|C2H6ClNO|4611330|3d|11|10|Cl -2.5743 -0.4071 -0.0105|O 2.3992 -0.398 -0.0034|N 0.0244 -0.28 0.0174|C 1.2728 0.4723 -0.0097,1-1,2-1|C -1.1221 0.6128 0.0062,0-1,2-1|H 1.3343 1.0913 -0.9113,3-1|H 1.3494 1.1177 0.8718,3-1|H -0.016 -0.8886 -0.7991,2-1|H -1.1453 1.2453 -0.8862,4-1|H -1.1609 1.2362 0.9041,4-1|H 3.1931 0.1631 -0.0199,1-1',
  '(cyanoamino)carbamic acid|C2H3N3O2|20367168|3d|10|9|O -2.3815 -0.9166 0.2435|O -1.6315 1.222 0.3075|N -0.2807 -0.5125 -0.445|N 0.853 0.3517 -0.7165,2-1|N 2.9162 -0.2247 0.5782|C -1.4345 0.0398 0.0535,0-1,1-2,2-1|C 1.9589 0.0405 -0.0212,3-1,4-3|H -0.1797 -1.5005 -0.6511,2-1|H 0.8977 0.67 -1.6932,3-1|H -3.2144 -0.5402 0.5998,0-1',
  '(cyanoamino)cyanamide|C2H2N4|11170913|3d|8|7|N -0.4406 -0.5224 0.0642|N 0.4411 0.5242 0.0627,0-1|N -2.8446 0.1697 -0.061|N 2.8436 -0.1729 -0.0621|C -1.73 -0.1476 -0.0029,0-1,2-3|C 1.7306 0.149 -8.0E-4,1-1,3-3|H -0.1555 -1.3034 0.6719,0-1|H 0.1164 1.3432 -0.4707,1-1',
  '(dichloromethylamino)methanol|C2H5Cl2NO|18676067|3d|11|10|Cl 2.1321 -1.2241 0.0864|Cl 1.4411 1.591 0.2066|O -2.6928 -0.1812 0.2435|N -0.323 -0.3825 0.2558|C -1.486 0.1977 -0.4109,2-1,3-1|C 0.9287 -0.0010 -0.3814,0-1,1-1,3-1|H -0.4121 -1.3977 0.2162,3-1|H -1.4394 1.2912 -0.4,4-1|H -1.5472 -0.1456 -1.4492,4-1|H 0.8741 0.0073 -1.4746,5-1|H -3.4245 0.2307 -0.247,2-1',
  '(dihydroxyamino)urea|CH5N3O3|4342320|3d|12|11|O -1.9296 0.7 0.9431|O -1.9472 -0.8049 -0.8447|O 1.441 0.9819 -0.8203|N 0.0159 -0.4303 0.3568|N -1.1277 0.161 -0.138,0-1,1-1,3-1|N 2.2924 -0.6558 0.5442|C 1.2551 0.0481 -0.0412,2-2,3-1,5-1|H -0.0784 -1.191 1.0213,3-1|H 2.1192 -1.4237 1.1841,5-1|H 3.2607 -0.4238 0.3502,5-1|H -1.9306 1.6377 0.6873,0-1|H -1.4897 -1.6255 -0.5964,1-1',
  '(dimethylamino)methylcarbamic acid|C4H10N2O2|22159467|3d|18|17|O 2.7355 -0.8954 -0.422|O 2.2447 1.0841 0.5691|N -1.8141 -0.1428 -0.2784|N 0.573 -0.2892 -0.2855|C -0.5643 0.5443 0.0567,2-1,3-1|C -2.112 -1.1619 0.7305,2-1|C -2.9341 0.7981 -0.3753,2-1|C 1.8714 0.0629 0.0049,0-1,1-2,3-1|H -0.4513 1.4552 -0.5437,4-1|H -0.5004 0.8375 1.1119,4-1|H -1.3146 -1.9111 0.7858,5-1|H -3.0259 -1.7058 0.4651,5-1|H -2.2493 -0.7307 1.729,5-1|H -2.7463 1.536 -1.1631,6-1|H -3.1048 1.3334 0.5657,6-1|H -3.8563 0.274 -0.6499,6-1|H 0.4039 -1.1604 -0.7784,3-1|H 3.6673 -0.6621 -0.2227,0-1',
  '(dimethylolamino)methanol|C3H9NO3|3014803|3d|16|15|O 1.3801 -1.8533 0.0758|O 1.3527 1.6177 -0.58|O -2.4694 -0.2492 -0.085|N -0.1315 -0.0117 0.4453|C 0.2745 -1.1119 -0.4361,0-1,3-1|C 0.9463 0.9715 0.6232,1-1,3-1|C -1.3527 0.6369 -0.0433,2-1,3-1|H -0.5426 -1.832 -0.5529,4-1|H 0.5428 -0.7564 -1.4374,4-1|H 1.8262 0.492 1.0668,5-1|H 0.6266 1.7445 1.3318,5-1|H -1.2204 1.0494 -1.05,6-1|H -1.6355 1.4618 0.6202,6-1|H 1.1631 -2.075 0.9972,0-1|H 2.0587 2.2429 -0.343,1-1|H -2.5126 -0.6824 0.7844,2-1',
  '(dioxidoiminioamino)-trimethyl-ammonium|C3H9N3O2|23278326|3d|17|16|O 2.4949 -0.6909 -0.0033|O 1.3295 1.1477 -0.0016|N -1.0253 -0.0584 4.0E-4|N 0.2684 -0.8136 -0.015,2-1|N 1.4104 -0.0897 0.0088,0-1,1-1,3-2|C -1.144 0.8672 -1.2031,2-1|C -2.1423 -1.0974 -0.076,2-1|C -1.1916 0.7351 1.2897,2-1|H -0.5811 1.789 -1.0477,5-1|H -0.7922 0.3286 -2.088,5-1|H -2.1995 1.1327 -1.3242,5-1|H -2.0449 -1.7656 0.785,6-1|H -3.1073 -0.5825 -0.0555,6-1|H -2.0231 -1.6566 -1.0088,6-1|H -0.9793 0.0673 2.1299,7-1|H -0.5256 1.5991 1.3045,7-1|H -2.2268 1.0876 1.3405,7-1',
  '(ethylideneamino)-dimethyl-amine|C4H10N2|81922|3d|16|15|N -0.9059 0.0229 0.2339|N 0.292 0.3267 -0.3306,0-1|C -1.9718 1.0052 -0.0028,0-1|C -1.4008 -1.3086 -0.1261,0-1|C 1.291 -0.1412 0.343,1-2|C 2.6955 0.0952 -0.1174,4-1|H -2.2369 1.0659 -1.0642,2-1|H -1.6433 1.9983 0.3231,2-1|H -2.8695 0.7597 0.5751,2-1|H -1.6121 -1.384 -1.199,3-1|H -2.3146 -1.55 0.4284,3-1|H -0.669 -2.0832 0.1292,3-1|H 1.1689 -0.7196 1.2778,4-1|H 3.2354 0.6404 0.6609,5-1|H 3.1839 -0.8705 -0.2712,5-1|H 2.7127 0.6683 -1.0476,5-1',
  '(ethylideneamino)-methyl-amine|C3H8N2|86520|3d|13|12|N 1.1279 -0.4499 0.0885|N -0.0010 0.284 0.1814,0-1|C 2.3521 0.3016 -0.1299,0-1|C -1.0656 -0.3926 -0.0977,1-2|C -2.4134 0.2569 -0.0422,3-1|H 3.2101 -0.3774 -0.1324,2-1|H 2.5077 1.0347 0.668,2-1|H 2.3254 0.8256 -1.0905,2-1|H 1.0466 -1.1897 -0.6089,0-1|H -1.0489 -1.4623 -0.3791,3-1|H -3.0306 -0.2719 0.6885,4-1|H -2.331 1.3096 0.239,4-1|H -2.8859 0.1744 -1.0244,4-1',
  '(ethylideneamino)urea|C3H7N3O|271884|3d|14|13|O 1.6952 -1.2978 1.0E-4|N 0.2763 0.5391 -2.0E-4|N -0.8402 -0.2231 -2.0E-4,1-1|N 2.5526 0.8327 1.0E-4|C 1.5147 -0.081 -1.0E-4,0-2,1-1,3-1|C -1.9355 0.4608 4.0E-4,2-2|C -3.263 -0.2307 -1.0E-4,5-1|H 0.1788 1.5494 -1.0E-4,1-1|H -1.9541 1.5657 7.0E-4,5-1|H -3.1405 -1.3165 -1.0E-4,6-1|H -3.821 0.0765 -0.8883,6-1|H -3.8217 0.0765 0.8876,6-1|H 2.3804 1.8324 -2.0E-4,3-1|H 3.5206 0.5292 3.0E-4,3-1',
  '(hydroxyamino)methanol|CH5NO2|9833921|3d|9|8|O -1.4532 -0.5114 0.1682|O 1.398 -0.586 -0.1361|N 0.6715 0.5842 0.3221,1-1|C -0.6164 0.5132 -0.3543,0-1,2-1|H -0.4992 0.3565 -1.4325,3-1|H -1.1442 1.4616 -0.2167,3-1|H 1.2336 1.3282 -0.0893,2-1|H -0.9273 -1.3291 0.1631,0-1|H 1.6928 -0.9367 0.7213,1-1',
  '(hydroxyamino)urea|CH5N3O2|21864083|3d|11|10|O 2.4702 0.1971 -0.4081|O -1.18 -1.2604 -0.1326|N 0.2678 0.5171 0.2606|N 1.3723 -0.295 0.4008,0-1,2-1|N -1.9641 0.8967 -0.1155|C -0.9663 -0.0554 -0.0051,1-2,2-1,4-1|H 0.3879 1.5202 0.3521,2-1|H 1.7441 -0.1448 1.3376,3-1|H -1.7689 1.8862 -0.0069,4-1|H -2.9242 0.6322 -0.3087,4-1|H 2.6736 -0.611 -0.9086,0-1',
  '(hydroxycarbamoylamino)carbamic acid|C2H5N3O4|422525|3d|14|13|O -1.5158 -1.3779 0.2588|O -3.6367 0.2777 0.1464|O 3.226 -0.8029 0.0156|O 2.445 1.3036 0.3042|N -0.096 0.3597 -0.3195|N 1.0206 -0.4356 -0.2877,4-1|N -2.3419 0.7436 -0.1192,1-1|C -1.3347 -0.1953 -0.0312,0-2,4-1,6-1|C 2.2335 0.1272 0.0325,2-1,3-2,5-1|H 0.0251 1.3325 -0.5804,4-1|H 0.9088 -1.4176 -0.5155,5-1|H -2.21 1.7466 -0.1731,6-1|H -3.9449 0.1018 -0.7588,1-1|H 4.0965 -0.4118 0.2426,2-1',
  '(iminomethyleneamino)-dimethyl-amine|C3H7N3|17892194|3d|13|12|N 0.7751 0.0038 0.2134|N -0.2649 -0.4058 -0.5619,0-1|N -2.3763 0.1114 0.3239|C 1.2733 1.3587 -0.0674,0-1|C 1.9111 -0.924 0.2052,0-1|C -1.3184 -0.1441 -0.1132,1-2,2-2|H 0.4637 2.0922 0.0168,3-1|H 1.6937 1.4313 -1.0768,3-1|H 2.0406 1.652 0.6574,3-1|H 1.5788 -1.929 0.4888,4-1|H 2.671 -0.6236 0.9349,4-1|H 2.3761 -0.9868 -0.7852,4-1|H -2.3387 0.9284 0.9435,2-1',
  '(isopropylamino)carbamic acid|C4H10N2O2|18619798|3d|18|17|O 2.7232 0.3038 -0.7552|O 1.8162 -0.8102 0.9974|N -0.5822 0.5664 0.5092|N 0.578 0.7295 -0.2359,2-1|C -1.6694 0.1175 -0.3264,2-1|C -3.0073 0.4681 0.3117,4-1|C -1.5587 -1.3791 -0.5897,4-1|C 1.7002 0.0039 0.0889,0-1,1-2,3-1|H -1.6458 0.6388 -1.2936,4-1|H -3.1254 -0.0155 1.288,5-1|H -3.1061 1.5499 0.456,5-1|H -3.8378 0.1435 -0.3247,5-1|H -1.5748 -1.9528 0.3441,6-1|H -0.6359 -1.6286 -1.1244,6-1|H -2.3955 -1.7252 -1.2064,6-1|H -0.7946 1.4844 0.899,2-1|H 0.5787 1.3985 -0.9992,3-1|H 3.5344 -0.2044 -0.5407,0-1',
  '(isopropylamino)methanol|C4H11NO|17805943|3d|17|16|O -2.6629 -0.1712 0.1833|N -0.2888 -0.4234 0.2739|C 0.9689 -0.0076 -0.2979,1-1|C 2.0596 -1.0192 0.0295,2-1|C 1.3437 1.386 0.1907,2-1|C -1.4204 0.2352 -0.3795,0-1,1-1|H 0.8967 0.0183 -1.3936,2-1|H -0.4068 -1.4309 0.1691,1-1|H 2.2109 -1.1102 1.1111,3-1|H 1.8098 -2.0119 -0.3617,3-1|H 3.014 -0.7199 -0.4175,3-1|H 1.3774 1.4314 1.2854,4-1|H 0.646 2.1525 -0.1599,4-1|H 2.3359 1.6679 -0.1799,4-1|H -1.3692 1.3217 -0.2684,5-1|H -1.4466 -0.0114 -1.4465,5-1|H -3.3635 0.2968 -0.3022,0-1',
  '(isopropylamino)urea|C4H11N3O|228172|3d|19|18|O -1.7357 0.2816 1.2989|N 0.5924 0.8058 -0.1282|N -0.5619 0.3146 -0.7097,1-1|N -2.7401 -0.407 -0.6471|C 1.7028 -0.1157 -0.3644,1-1|C 1.4229 -1.462 0.2976,4-1|C 2.9941 0.4983 0.1669,4-1|C -1.6745 0.0845 0.086,0-2,2-1,3-1|H 1.8303 -0.2738 -1.4437,4-1|H 2.2873 -2.127 0.1904,5-1|H 1.2251 -1.3496 1.3699,5-1|H 0.5684 -1.9759 -0.1553,5-1|H 3.209 1.4527 -0.3266,6-1|H 3.8439 -0.1678 -0.0173,6-1|H 2.9381 0.6803 1.2461,6-1|H 0.7896 1.7021 -0.5726,1-1|H -0.5784 0.1591 -1.7124,2-1|H -3.6263 -0.6259 -0.2046,3-1|H -2.6697 -0.5645 -1.6467,3-1',
  '(isopropylideneamino)-methyl-amine|C4H10N2|79840|3d|16|15|N -0.2725 -0.5701 0.0309|N -1.291 0.3129 0.0524,0-1|C 0.9242 -0.0641 0.0072,0-2|C 2.2132 -0.8548 -0.0197,2-1|C 1.0474 1.44 -0.0198,2-1|C -2.6214 -0.2638 -0.051,1-1|H 2.7498 -0.6417 -0.9477,3-1|H 2.8326 -0.5694 0.8345,3-1|H 1.9942 -1.9243 0.0338,3-1|H 2.0991 1.7182 -0.1445,4-1|H 0.7054 1.8718 0.9252,4-1|H 0.4969 1.869 -0.8623,4-1|H -1.2424 0.8826 0.8971,1-1|H -3.3719 0.5323 -0.0581,5-1|H -2.8304 -0.9261 0.7951,5-1|H -2.7278 -0.8332 -0.9798,5-1',
  '(isopropylideneamino)carbamic acid|C4H8N2O2|18619794|3d|16|15|O 2.6771 0.9014 0.0352|O 2.063 -1.2522 -0.3183|N -0.5264 -0.4998 0.3036|N 0.511 0.3633 0.3047,2-1|C -1.7014 -0.0268 0.0176,2-2|C -2.9791 -0.8295 -0.0349,4-1|C -1.8068 1.4466 -0.2901,4-1|C 1.7627 -0.103 -0.0179,0-1,1-2,3-1|H -3.3958 -0.7832 -1.0443,5-1|H -2.775 -1.8716 0.224,5-1|H -3.6981 -0.4147 0.6762,5-1|H -1.6223 2.0383 0.6112,6-1|H -2.8217 1.6766 -0.6308,6-1|H -1.1232 1.7352 -1.0936,6-1|H 0.3553 1.3448 0.4987,3-1|H 3.5781 0.5874 -0.1926,0-1',
  '(isopropylideneamino)oxymethanol|C4H9NO2|22963319|3d|16|15|O 0.7985 0.2206 -0.0076|O 3.1389 0.2802 0.0138|N -0.2938 -0.6567 -0.0016,0-1|C -1.415 -0.0033 0.0012,2-2|C -2.7002 -0.7887 0.0070,3-1|C -1.518 1.5021 -0.0023,3-1|C 1.9895 -0.5542 -0.0104,0-1,1-1|H -3.2817 -0.5361 -0.8837,4-1|H -2.4983 -1.8633 0.0097,4-1|H -3.277 -0.5308 0.8992,4-1|H -1.0281 1.9068 0.8875,5-1|H -2.5663 1.8123 0.0032,5-1|H -1.0388 1.9017 -0.9003,5-1|H 2.0177 -1.1836 0.8852,6-1|H 2.0306 -1.1921 -0.9005,6-1|H 3.3334 0.5255 -0.9066,1-1',
  '(isopropylideneamino)urea|C4H9N3O|66965|3d|17|16|O 2.1214 1.2665 2.0E-4|N -0.5127 0.4797 -1.0E-4|N 0.5085 -0.4037 -4.0E-4,1-1|N 2.7389 -0.9456 2.0E-4|C -1.72 0.0022 -3.0E-4,1-2|C -2.8624 0.9879 2.0E-4,4-1|C -2.0815 -1.4637 3.0E-4,4-1|C 1.8079 0.0769 -1.0E-4,0-2,2-1,3-1|H -2.4893 2.0157 -0.0012,5-1|H -3.4742 0.8309 0.8927,5-1|H -3.4764 0.8293 -0.8905,5-1|H -1.6784 -1.9451 -0.8948,6-1|H -1.679 -1.9442 0.8961,6-1|H -3.1682 -1.5867 0,6-1|H 0.3108 -1.3971 -7.0E-4,2-1|H 2.4578 -1.9204 -1.0E-4,3-1|H 3.7343 -0.7505 5.0E-4,3-1',
  '(methoxyamino)methanol|C2H7NO2|23092325|3d|12|11|O -0.9096 -0.1964 -0.4614|O 1.845 -0.7434 0.1795|N -0.0606 0.7132 0.2951,0-1|C 1.2856 0.5009 -0.221,1-1,2-1|C -2.1605 -0.2742 0.2078,0-1|H 1.3013 0.5575 -1.3154,3-1|H 1.9362 1.2921 0.1647,3-1|H -0.3933 1.6134 -0.0519,2-1|H -2.8024 -0.9661 -0.3447,4-1|H -2.6479 0.706 0.2317,4-1|H -2.0309 -0.6589 1.2247,4-1|H 2.7422 -0.7864 -0.1932,1-1',
  '(methoxyamino)urea|C2H7N3O2|23344019|3d|14|13|O -1.9522 -0.522 0.2718|O 1.5157 1.3359 0.0613|N 0.3224 -0.6334 -0.2672|N -0.8634 0.0232 -0.5255,0-1,2-1|N 2.5576 -0.7009 0.2491|C 1.4592 0.1076 0.0162,1-2,2-1,4-1|C -3.0393 0.3896 0.1943,0-1|H 0.3303 -1.6476 -0.2865,2-1|H -1.148 -0.2792 -1.4573,3-1|H -3.8597 -0.0027 0.8016,6-1|H -3.3893 0.4872 -0.8386,6-1|H -2.7514 1.3684 0.5918,6-1|H 2.4915 -1.7123 0.2074,4-1|H 3.465 -0.3044 0.4698,4-1',
  '(methoxymethylamino)methanol|C3H9NO2|23514764|3d|15|14|O 1.7861 0.5023 0.0039|O -3.0237 0.1993 -0.0189|N -0.6208 0.3872 0.0135|C 0.6429 -0.3541 0.0148,0-1,2-1|C -1.7837 -0.497 0.0052,1-1,2-1|C 2.9992 -0.2377 -0.0186,0-1|H 0.6863 -1.0024 -0.8689,3-1|H 0.6917 -0.9808 0.9133,3-1|H -0.6521 0.9841 -0.8123,2-1|H -1.7573 -1.1485 -0.8751,4-1|H -1.78 -1.1242 0.9031,4-1|H 3.8334 0.469 -0.0216,5-1|H 3.058 -0.8507 -0.9231,5-1|H 3.0799 -0.8694 0.8713,5-1|H -3.7281 -0.4711 -0.02,1-1',
  '(methylcarbamoylamino)carbamic acid|C3H7N3O3|22082445|3d|16|15|O -1.0359 0.9156 -0.995|O 3.1934 0.4897 -0.1886|O 1.8606 -1.3104 -0.5373|N -0.1188 -0.0021 0.9263|N -2.3302 -0.3733 0.4383|N 1.1215 0.5273 0.6811,3-1|C -1.1508 0.2429 0.0292,0-2,3-1,4-1|C -3.5683 -0.292 -0.3021,4-1|C 2.0286 -0.1978 -0.0521,1-1,2-2,5-1|H -0.2299 -0.5537 1.7698,3-1|H -2.3308 -0.8802 1.318,4-1|H 1.319 1.4463 1.0613,5-1|H -4.2102 0.4454 0.1861,7-1|H -4.051 -1.2717 -0.2732,7-1|H -3.387 0.0050 -1.3377,7-1|H 3.8549 -0.0125 -0.7105,1-1',
  '(methyleneamino)-[(N\'-methylenehydrazino)methyl]amine|C3H8N4|20769494|3d|15|14|N 1.1867 -0.291 0.095|N -1.1874 -0.2888 -0.1098|N 2.3621 0.3626 0.2089,0-1|N -2.3642 0.3667 -0.1968,1-1|C 3.0E-4 0.549 -0.0066,0-1,1-1|C 3.3683 -0.3472 -0.1738,2-2|C -3.3658 -0.3512 0.1831,3-2|H 0.0758 1.1928 -0.8905,4-1|H -0.0743 1.1894 0.8799,4-1|H 1.1964 -0.9626 -0.6724,0-1|H -1.1882 -0.9733 0.6463,1-1|H 4.3804 0.0848 -0.1286,5-1|H 3.2937 -1.3835 -0.5496,5-1|H -4.3785 0.0812 0.1586,6-1|H -3.2866 -1.3948 0.5371,6-1',
  '(methyleneamino)carbamic acid|C2H4N2O2|17998114|3d|10|9|O 1.8944 0.9549 3.0E-4|O 1.2846 -1.2288 4.0E-4|N -0.3009 0.4714 -7.0E-4|N -1.3542 -0.3754 -8.0E-4,2-1|C 0.9724 -0.0441 -2.0E-4,0-1,1-2,2-1|C -2.4963 0.222 9.0E-4,3-2|H -0.4764 1.4712 -4.0E-4,2-1|H 2.8112 0.6059 9.0E-4,0-1|H -3.421 -0.3762 0.0011,5-1|H -2.6178 1.3192 0.0024,5-1',
  '(methyleneamino)cyanamide|C2H3N3|20609174|3d|8|7|N 0.0773 0.5913 0|N 1.088 -0.4601 0,0-1|N -2.2734 -0.2648 1.0E-4|C 2.2906 0.0032 0,1-2|C -1.1825 0.1304 -1.0E-4,0-1,2-3|H 0.3493 1.4679 0.4636,0-1|H 3.1441 -0.6922 0.0015,3-1|H 2.5258 1.0809 -0.0033,3-1',
  '(methyleneamino)methanol|C2H5NO|18725551|3d|9|8|O 1.8279 0.1448 -4.0E-4|N -0.6144 0.4564 4.0E-4|C 0.5345 -0.4536 5.0E-4,0-1,1-1|C -1.7479 -0.1477 -5.0E-4,1-2|H 0.4883 -1.0969 -0.8865,2-1|H 0.489 -1.0958 0.8883,2-1|H 2.4779 -0.5786 -2.0E-4,0-1|H -2.681 0.4367 -6.0E-4,3-1|H -1.8507 -1.2461 -0.0012,3-1',
  '(methyleneamino)methylamine|C2H6N2|22095559|3d|10|9|N 1.8199 0.1707 -0.0013|N -0.5964 0.4512 0.0015|C 0.5216 -0.4971 0.0013,0-1,1-1|C -1.7451 -0.1248 -0.0015,1-2|H 0.4719 -1.1394 0.8884,2-1|H 0.4699 -1.1421 -0.8838,2-1|H 1.8781 0.7798 -0.8163,0-1|H 1.8801 0.7821 0.8119,0-1|H -2.663 0.4834 -0.0016,3-1|H -1.8762 -1.2203 -0.0037,3-1',
  '(methyleneamino)urea|C2H5N3O|12727675|3d|11|10|O -1.2488 1.2453 0|N 0.3053 -0.4789 1.0E-4|N -1.9424 -0.9439 -1.0E-4|N 1.3608 0.3658 0,1-1|C -0.9766 0.0457 0,0-2,1-1,2-1|C 2.5017 -0.2339 0,3-2|H 0.4795 -1.4788 2.0E-4,1-1|H -2.9306 -0.7144 -1.0E-4,2-1|H -1.6952 -1.9278 0,2-1|H 3.4276 0.3622 -1.0E-4,5-1|H 2.621 -1.3314 0,5-1',
  '(methylolamino)methanol|C2H7NO2|60586|3d|12|11|O 2.3857 -0.3152 0.0037|O -2.3975 -0.3056 0.0057|N 0.0077 -0.3388 -0.0090|C 1.2099 0.488 0.0019,0-1,2-1|C -1.2059 0.4716 -0.0023,1-1,2-1|H 0.0119 -0.9409 0.8135,2-1|H 1.2368 1.1222 0.8944,3-1|H 1.2444 1.1233 -0.8893,3-1|H -1.2344 1.122 0.8788,4-1|H -1.2441 1.1052 -0.8943,4-1|H 3.1454 0.2918 0.0088,0-1|H -2.31 -0.9441 0.7336,1-1',
  '(prop-2-ynylideneamino)urea|C4H5N3O|266774|3d|13|12|O -2.0444 1.3829 -1.0E-4|N -0.8343 -0.598 -2.0E-4|N -3.1291 -0.6414 6.0E-4|N 0.3591 0.0376 -4.0E-4,1-1|C -1.9977 0.1535 -1.0E-4,0-2,1-1,2-1|C 1.3609 -0.7651 -3.0E-4,3-2|C 2.6155 -0.0717 1.0E-4,5-1|C 3.67 0.5022 4.0E-4,6-3|H -0.846 -1.613 0,1-1|H -3.0671 -1.654 6.0E-4,2-1|H -4.0582 -0.234 0.0010,2-1|H 1.3383 -1.8666 -1.0E-4,5-1|H 4.6053 1.0115 6.0E-4,7-1',
  '(trimethylammonio)azanide|C3H10N2|11819037|3d|15|14|N 1.0E-4 -0.0058 -0.0553|N -0.0019 0.0597 1.4344,0-1|C -1.2447 -0.7585 -0.435,0-1|C -0.0204 1.4267 -0.5108,0-1|C 1.2669 -0.7221 -0.4333,0-1|H -2.1224 -0.2237 -0.0564,2-1|H -1.2842 -0.8099 -1.5275,2-1|H -1.1994 -1.7707 -0.0188,2-1|H 0.8729 1.9397 -0.1382,3-1|H -0.0198 1.4302 -1.6053,3-1|H -0.9288 1.9135 -0.1394,3-1|H 2.1282 -0.1619 -0.0537,4-1|H 1.2505 -1.7351 -0.0171,4-1|H 1.3093 -0.7723 -1.5258,4-1|H 0.0117 -0.8948 1.813,1-1',
  '(trimethylammonio)formate|C4H9NO2|23191691|3d|16|15|O -1.5004 -1.155 -3.0E-4|O -1.517 1.1074 -9.0E-4|N 0.5999 0.0053 2.0E-4|C 1.1834 -1.4069 0.0015,2-1|C 1.0838 0.7337 -1.25,2-1|C 1.0801 0.7357 1.2502,2-1|C -0.9298 -0.0203 -8.0E-4,0-1,1-2,2-1|H 2.2749 -1.3282 0.0025,3-1|H 0.8427 -1.924 0.9036,3-1|H 0.8442 -1.9251 -0.9006,3-1|H 2.1778 0.7246 -1.2521,4-1|H 0.6927 0.2078 -2.1261,4-1|H 0.7168 1.7639 -1.2227,4-1|H 2.1742 0.7263 1.2556,5-1|H 0.7137 1.7661 1.2201,5-1|H 0.6866 0.2115 2.1262,5-1',
  '(vinylamino)urea|C3H7N3O|19835606|3d|14|13|O -1.4856 -1.3339 -0.0168|N -0.3593 0.6828 0.2308|N 0.8384 0.0619 0.4858,1-1|N -2.601 0.6584 -0.2527|C -1.4724 -0.1037 -0.0103,0-2,1-1,3-1|C 1.9284 0.2756 -0.2902,2-1|C 3.1515 -0.2411 -0.1466,5-2|H -0.3663 1.6961 0.2612,1-1|H 0.8984 -0.5386 1.2995,2-1|H 1.7427 0.9532 -1.1189,5-1|H -2.5685 1.6723 -0.2435,3-1|H -3.4972 0.2246 -0.4474,3-1|H 3.9427 0.0125 -0.8435,6-1|H 3.3836 -0.9226 0.6647,6-1',
  '(vinylideneamino)methanol|C3H5NO|20246481|3d|10|9|O -1.7253 -0.8533 -0.1619|N 0.0304 0.888 -0.2209|C -1.2346 0.3887 0.3407,0-1,1-1|C 0.9517 0.1773 -0.0632,1-2|C 1.9778 -0.6007 0.1053,3-2|H -1.1528 0.3035 1.4322,2-1|H -2.0046 1.1415 0.1383,2-1|H -2.5674 -1.0309 0.2908,0-1|H 1.8434 -1.6318 0.4102,4-1|H 2.9833 -0.2299 -0.0551,4-1',
  '(vinylideneamino)oxymethanol|C3H5NO2|23550158|3d|11|10|O 0.4741 0.2838 0.0082|O 2.8097 0.4605 -0.0066|N -0.5747 -0.6454 -0.0041,0-1|C 1.7035 -0.4308 0.0049,0-1,1-1|C -1.6236 -0.1202 -0.0021,2-2|C -2.7891 0.452 -2.0E-4,4-2|H 1.7737 -1.0372 0.9138,3-1|H 1.7659 -1.0861 -0.8712,3-1|H 2.9792 0.6939 -0.9351,1-1|H -2.8729 1.5321 -0.0266,5-1|H -3.6951 -0.1417 0.0279,5-1',
  '1,1,1,2-tetrachloro-2,2-difluoro-ethane|C2Cl4F2|6426|3d|8|7|Cl -1.221 -1.0834 1.4119|Cl -1.2467 -0.924 -1.504|Cl -1.5977 1.4715 0.0927|Cl 1.7679 -1.3248 -0.0061|F 1.1224 0.906 -1.0837|F 1.1223 0.8965 1.0902|C -0.7289 -0.0992 -0.0010,0-1,1-1,2-1|C 0.7816 0.1574 0,3-1,4-1,5-1,6-1',
  '1,1,1,2-tetrachloro-2,3,3,3-tetrafluoro-propane|C3Cl4F4|13717705|3d|11|10|Cl -0.1319 2.0944 -0.6717|Cl 1.4315 -0.6922 -1.8033|Cl 2.7038 0.8183 0.335|Cl 1.4387 -1.7049 0.9188|F -0.0556 0.8358 1.5575|F -1.4157 -1.3724 0.6661|F -1.461 -0.5707 -1.3589|F -2.4143 0.513 0.2713|C -0.0436 0.5288 0.2231,0-1,4-1|C 1.2821 -0.2147 -0.0802,1-1,2-1,3-1,8-1|C -1.3341 -0.2355 -0.0577,5-1,6-1,7-1,8-1',
  '1,1,1,2-tetrachloro-2,3,3-trifluoro-propane|C3HCl4F3|23208119|3d|11|10|Cl 0.3194 -2.1534 -0.3786|Cl -2.4493 -0.8044 0.7223|Cl -1.3027 1.8352 0.5728|Cl -1.5626 0.2493 -1.8467|F 0.4565 -0.428 1.5099|F 1.5039 1.5676 0.0041|F 2.5695 -0.3104 -0.1614|C 0.2334 -0.433 0.1603,0-1,4-1|C -1.1705 0.1689 -0.097,1-1,2-1,3-1,7-1|C 1.4025 0.308 -0.4857,5-1,6-1,7-1|H 1.3377 0.3614 -1.5758,9-1',
  '1,1,1,2-tetrachloro-2,3-difluoro-propane|C3H2Cl4F2|23208115|3d|11|10|Cl 0.8905 1.8387 0.4|Cl -1.4707 -0.1156 1.8373|Cl -2.0967 1.0883 -0.7418|Cl -1.4944 -1.7318 -0.5762|F 0.6718 0.1368 -1.5019|F 2.6899 -0.4708 0.1527|C 0.447 0.183 -0.1532,0-1,4-1|C -1.0511 -0.1185 0.0925,1-1,2-1,3-1,6-1|C 1.4136 -0.8101 0.4906,5-1,6-1|H 1.2583 -1.8261 0.1192,8-1|H 1.3509 -0.8185 1.5824,8-1',
  '1,1,1,2-tetrachloro-2-fluoro-ethane|C2HCl4F|61104|3d|8|7|Cl -1.1375 1.6954 -0.5784|Cl -0.6361 0.0662 1.7921|Cl -1.7312 -1.1439 -0.6057|Cl 2.0584 0.9628 -0.0333|F 1.2069 -1.4491 -0.057|C -0.582 0.0959 0.0027,0-1,1-1,2-1|C 0.8215 -0.2273 -0.5203,3-1,4-1,5-1|H 0.8392 -0.2722 -1.6142,6-1',
  '1,1,1,2-tetrachloro-2-fluoro-propane|C3H3Cl4F|15085245|3d|11|10|Cl -1.6595 1.4302 0.1904|Cl 1.5934 -1.5048 -0.2865|Cl 1.3316 1.2317 -1.1725|Cl 1.2574 0.6301 1.6685|F -1.0869 -0.5568 -1.3155|C -0.79 -0.1285 -0.0509,0-1,4-1|C 0.7435 0.0472 0.0511,1-1,2-1,3-1,5-1|C -1.3896 -1.1492 0.9155,5-1|H -1.2376 -0.8736 1.9635,7-1|H -2.4676 -1.2515 0.7433,7-1|H -0.9673 -2.1459 0.7551,7-1',
  '1,1,1,2-tetrachloro-2-methyl-propane|C4H6Cl4|522392|3d|14|13|Cl 1.5832 -1.5237 -0.0022|Cl -1.3601 -0.8929 -1.4679|Cl -1.3549 -0.9526 1.4333|Cl -1.5823 1.5736 0.0345|C 0.8036 0.1187 1.0E-4,0-1|C -0.7556 -0.0317 -1.0E-4,1-1,2-1,3-1,4-1|C 1.3333 0.8524 1.248,4-1|C 1.3329 0.8563 -1.2458,4-1|H 1.0579 0.3425 2.1769,6-1|H 2.4281 0.9193 1.2324,6-1|H 0.9552 1.8784 1.3052,6-1|H 1.0744 0.3403 -2.1762,7-1|H 2.4264 0.9394 -1.2208,7-1|H 0.939 1.876 -1.3087,7-1',
  '1,1,1,2-tetrachloro-4,4,4-trifluoro-butane|C4H3Cl4F3|19377177|3d|14|13|Cl 0.3982 -2.1087 -0.0070|Cl 1.9797 1.9786 -0.412|Cl 3.1026 -0.6011 -1.0459|Cl 2.3805 0.0292 1.708|F -2.1484 0.7124 -1.2178|F -2.3549 -1.1536 -0.1106|F -2.9962 0.7327 0.7849|C 0.4582 -0.3226 -0.2725,0-1|C -0.6514 0.3505 0.5655,7-1|C 1.8852 0.2257 -0.0049,1-1,2-1,3-1,7-1|C -2.0536 0.1569 0.0123,4-1,5-1,6-1,8-1|H 0.2275 -0.1829 -1.3357,7-1|H -0.486 1.431 0.6246,8-1|H -0.6254 -0.0189 1.5978,8-1',
  '1,1,1,2-tetrachlorobutane|C4H6Cl4|20279756|3d|14|13|Cl 0.8882 -1.8961 -0.019|Cl -1.4628 1.7799 0.5666|Cl -1.2667 0.0245 -1.7527|Cl -2.126 -1.0163 0.8221|C 0.4752 -0.1889 0.4064,0-1|C 1.5258 0.7527 -0.2209,4-1|C -0.9922 0.1292 0.0169,1-1,2-1,3-1,4-1|C 2.9585 0.415 0.1805,5-1|H 0.5745 -0.1358 1.4976,4-1|H 1.3264 1.784 0.0903,5-1|H 1.4635 0.7354 -1.3149,5-1|H 3.301 -0.5249 -0.2615,7-1|H 3.0573 0.3481 1.2686,7-1|H 3.6356 1.2012 -0.1699,7-1',
  '1,1,1,2-tetrachloroethane|C2H2Cl4|12418|3d|8|7|Cl 0.4029 1.4464 -1.0476|Cl 1.9129 0.0307 0.9854|Cl 0.4383 -1.4732 -1.0101|Cl -2.3685 -8.0E-4 0.1117|C 0.4083 -2.0E-4 0.0060,0-1,1-1,2-1|C -0.7939 -0.0030 0.9547,3-1,4-1|H -0.7865 0.8806 1.6025,5-1|H -0.7846 -0.8863 1.6027,5-1',
  '1,1,1,2-tetrachloropropane|C3H4Cl4|13131|3d|11|10|Cl -1.9057 -1.2101 -0.0338|Cl 0.7019 -0.0944 1.7914|Cl 1.2857 -1.5735 -0.6406|Cl 1.6781 1.2883 -0.5805|C -0.8437 0.1684 -0.5054,0-1|C 0.6044 -0.0354 0.0011,1-1,2-1,3-1,4-1|C -1.5207 1.4567 -0.0321,4-1|H -0.8446 0.1702 -1.6022,4-1|H -1.6261 1.4916 1.0571,6-1|H -0.961 2.3427 -0.3463,6-1|H -2.5246 1.5451 -0.4632,6-1',
  '1,1,1,2-tetrafluoro-2-methyl-propane|C4H6F4|22182959|3d|14|13|F -1.1157 -0.0054 1.3471|F 1.2058 -0.0451 -1.3021|F 1.2748 1.1145 0.5424|F 1.2851 -1.0652 0.6242|C -0.751 -8.0E-4 0.0313,0-1|C 0.7657 -9.0E-4 -0.0254,1-1,2-1,3-1,4-1|C -1.3325 -1.2534 -0.6131,4-1|C -1.3323 1.2563 -0.6045,4-1|H -0.9568 -2.1538 -0.1155,6-1|H -2.4228 -1.2695 -0.5093,6-1|H -1.0839 -1.3148 -1.6774,6-1|H -0.9659 2.1535 -0.0943,7-1|H -2.4235 1.2664 -0.5102,7-1|H -1.0746 1.3297 -1.6658,7-1',
  '1,1,1,2-tetrafluorobutane|C4H6F4|21656973|3d|14|13|F 0.6345 -1.526 0.0883|F -1.8807 -0.7712 -0.525|F -1.3147 1.3335 -0.5387|F -1.1724 0.1783 1.3085|C 0.4157 -0.2679 -0.3871,0-1|C 1.4498 0.6699 0.2274,4-1|C -0.9987 0.1239 -0.0286,1-1,2-1,3-1,4-1|C 2.8666 0.2595 -0.1447,5-1|H 0.5269 -0.3052 -1.4757,4-1|H 1.3622 0.6535 1.32,5-1|H 1.2709 1.6985 -0.1053,5-1|H 3.0082 0.2802 -1.23,7-1|H 3.0913 -0.7505 0.2124,7-1|H 3.5901 0.9466 0.3052,7-1',
  '1,1,1,2-tetrafluoroethane|C2H2F4|13129|3d|8|7|F -1.4517 -0.8553 -0.0472|F -0.5006 0.7208 1.1239|F -0.4805 0.8222 -1.0555|F 1.9291 0.1077 0.0029|C -0.3957 -0.0167 -0.0022,0-1,1-1,2-1|C 0.8994 -0.7785 -0.0219,3-1,4-1|H 0.9914 -1.3801 -0.93,5-1|H 0.99 -1.4312 0.8502,5-1',
  '1,1,1,2-tetrafluoropropane|C3H4F4|12583891|3d|11|10|F -1.3348 -1.2355 0.0424|F 1.2034 1.1375 -0.5252|F 0.7033 0.1043 1.3323|F 1.3221 -1.0394 -0.4172|C -0.8253 -0.076 -0.4587,0-1|C 0.6128 0.0371 -0.0135,1-1,2-1,3-1,4-1|C -1.6815 1.072 0.0399,4-1|H -0.878 -0.1392 -1.5499,4-1|H -1.6928 1.1044 1.1342,6-1|H -1.3197 2.0331 -0.3373,6-1|H -2.7179 0.9366 -0.2857,6-1',
  '1,1,1,3-tetrachloro-2,2,3,3-tetrafluoro-propane|C3Cl4F4|61288|3d|11|10|Cl -2.6383 -1.0452 0.0015|Cl -1.5197 1.1877 -1.4632|Cl -1.524 1.2003 1.4496|Cl 2.7682 -0.7204 -0.0166|F 0.0869 -1.3708 1.0955|F 0.09 -1.3808 -1.0818|F 1.3553 1.0963 1.0944|F 1.3409 1.1123 -1.0812|C 0.0426 -0.5523 0.0030,4-1,5-1|C -1.3125 0.1751 -0.0022,0-1,1-1,2-1,8-1|C 1.3106 0.2978 9.0E-4,3-1,6-1,7-1,8-1',
  '1,1,1,3-tetrachloro-2,2,3-trifluoro-propane|C3HCl4F3|12894253|3d|11|10|Cl -1.3795 -1.7224 0.7361|Cl -2.4453 0.985 0.5872|Cl -1.5511 -0.3692 -1.8171|Cl 2.9176 0.4432 -0.1982|F 0.2448 1.6818 -0.4723|F 0.4374 0.6428 1.4319|F 1.4181 -1.5906 0.1569|C 0.2065 0.4449 0.1009,4-1,5-1|C -1.2081 -0.1319 -0.0667,0-1,1-1,2-1,7-1|C 1.3596 -0.3836 -0.4587,3-1,6-1,7-1|H 1.2699 -0.5459 -1.5353,9-1',
  '1,1,1,3-tetrachloro-2,2-difluoro-propane|C3H2Cl4F2|15084882|3d|11|10|Cl -2.1016 -1.3153 -0.0399|Cl -1.5073 1.0895 1.4695|Cl -1.4803 1.1461 -1.4432|Cl 3.0749 0.2876 -0.0085|F 0.6345 -1.0431 1.0805|F 0.655 -1.001 -1.0975|C 0.4024 -0.2389 0.0045,4-1,5-1|C -1.0797 0.1626 -0.0016,0-1,1-1,2-1,6-1|C 1.402 0.9125 0.0362,3-1,6-1|H 1.2969 1.5689 -0.8307,8-1|H 1.3151 1.5021 0.9518,8-1',
  '1,1,1,3-tetrachloro-3,3-difluoro-propane|C3H2Cl4F2|150187|3d|11|10|Cl -2.6937 0.479 -1.1628|Cl -1.4436 -1.6838 0.3362|Cl -1.4101 1.0189 1.3773|Cl 2.7611 0.4368 -0.9777|F 1.3725 -1.3138 0.2632|F 1.3537 0.6789 1.1418|C 0.0452 0.3399 -0.8164|C -1.3022 0.0378 -0.1287,0-1,1-1,2-1,6-1|C 1.3172 0.0063 -0.0328,3-1,4-1,5-1,6-1|H 0.0714 -0.2169 -1.7633,6-1|H 0.0667 1.4071 -1.0776,6-1',
  '1,1,1,3-tetrachloro-3-fluoro-butane|C4H5Cl4F|22027027|3d|14|13|Cl -1.8609 1.6062 0.0382|Cl 1.5117 -1.0343 1.3839|Cl 1.4904 1.7068 0.3948|Cl 2.6794 -0.3884 -1.1877|F -1.2853 -0.6207 1.1632|C -0.013 -0.2963 -0.8129|C -1.3647 -0.0985 -0.0927,0-1,4-1,5-1|C 1.3116 -0.0124 -0.0684,1-1,2-1,3-1,5-1|C -2.4692 -0.8625 -0.8184,6-1|H 0.0309 -1.3518 -1.1213,5-1|H -0.0344 0.2761 -1.7514,5-1|H -3.4237 -0.766 -0.2889,8-1|H -2.6018 -0.5096 -1.8466,8-1|H -2.2415 -1.9338 -0.8476,8-1',
  '1,1,1,3-tetrachloro-3-fluoro-propane|C3H3Cl4F|17782186|3d|11|10|Cl 1.2323 -1.6294 -0.5049|Cl 2.4478 0.9964 -0.8477|Cl 1.389 0.2037 1.7345|Cl -2.9576 0.8559 -0.1918|F -1.54 -1.2619 -0.0705|C -0.2482 0.6994 -0.3784|C 1.1282 0.0949 -0.0413,0-1,1-1,2-1,5-1|C -1.4515 0.041 0.3,3-1,4-1,5-1|H -0.2424 1.7687 -0.1252,5-1|H -0.3881 0.6388 -1.4668,5-1|H -1.3995 0.0855 1.3902,7-1',
  '1,1,1,3-tetrachlorobutane|C4H6Cl4|114482|3d|14|13|Cl -1.8671 1.4939 -0.0477|Cl 2.4478 -0.7744 -1.015|Cl 1.1857 1.7139 -0.2662|Cl 1.4991 -0.4104 1.7003|C -0.2092 -0.6866 -0.4449|C -1.4955 -0.2259 0.2735,0-1,4-1|C 1.1317 -0.0533 -0.0158,1-1,2-1,3-1,4-1|C -2.6925 -1.0572 -0.1843,5-1|H -0.3449 -0.5303 -1.5251,4-1|H -0.1288 -1.7756 -0.3137,4-1|H -1.3866 -0.3303 1.3572,5-1|H -2.5311 -2.1182 0.0349,7-1|H -3.6072 -0.7498 0.3345,7-1|H -2.863 -0.9592 -1.2621,7-1',
  '1,1,1,3-tetrachloropropane|C3H4Cl4|14056|3d|11|10|Cl 1.2184 -1.0467 -1.3894|Cl 2.0631 1.4061 -0.0899|Cl 1.2158 -0.8555 1.5183|Cl -3.2355 0.3277 -0.0079|C -0.5296 0.5928 -0.0382|C 0.9045 0.0371 -6.0E-4,0-1,1-1,2-1,4-1|C -1.6367 -0.4615 0.0078,3-1,4-1|H -0.668 1.2849 0.8043,4-1|H -0.6592 1.1938 -0.9493,4-1|H -1.5883 -1.0648 0.9177,6-1|H -1.6014 -1.128 -0.8576,6-1',
  '1,1,1,3-tetrafluoro-2-methyl-propane|C4H6F4|15044629|3d|14|13|F 1.9123 0.696 0.0207|F 0.6065 -0.5339 1.2634|F 1.2022 -1.2253 -0.7183|F -1.9195 -0.7659 0.5781|C -0.3647 0.5502 -0.6208|C 0.8463 -0.1345 -0.0037,0-1,1-1,2-1,4-1|C -1.559 -0.3997 -0.6804,3-1,4-1|C -0.7241 1.813 0.161,4-1|H -0.108 0.8422 -1.6463,4-1|H -1.3203 -1.3088 -1.2405,6-1|H -2.4237 0.0786 -1.1507,6-1|H -0.979 1.5821 1.2008,7-1|H 0.1131 2.5188 0.1672,7-1|H -1.5826 2.3191 -0.2931,7-1',
  '1,1,1,3-tetrafluorobutane|C4H6F4|15914919|3d|14|13|F 1.4508 1.2379 0.0978|F -1.1427 1.2136 0.3798|F -1.3082 -0.1437 -1.3187|F -2.1626 -0.6989 0.6137|C 0.1982 -0.7235 0.4131|C 1.3841 -0.0674 -0.2868,0-1,4-1|C -1.1179 -0.088 0.0166,1-1,2-1,3-1,4-1|C 2.6982 -0.7302 0.0845,5-1|H 0.3139 -0.633 1.4993,4-1|H 0.167 -1.7917 0.1712,4-1|H 1.2536 -0.0852 -1.3739,5-1|H 2.8749 -0.6663 1.1631,7-1|H 3.5305 -0.2162 -0.4069,7-1|H 2.7123 -1.7829 -0.2133,7-1',
  '1,1,1,3-tetrafluoropropane|C3H4F4|2776724|3d|11|10|F -1.9356 0.2525 0.6115|F -0.4644 -1.3109 0.2074|F -0.9128 0.1857 -1.3131|F 2.0488 -0.6504 0.064|C 0.343 0.8891 0.5514|C -0.7527 -0.0066 0.0149,0-1,1-1,2-1,4-1|C 1.6737 0.6406 -0.136,3-1,4-1|H 0.4517 0.7017 1.6252,4-1|H 0.055 1.9379 0.4241,4-1|H 2.4532 1.2857 0.2793,6-1|H 1.6112 0.8131 -1.2144,6-1',
  '1,1,1,4-tetrachlorobutane|C4H6Cl4|11019770|3d|14|13|Cl 2.7563 -1.1998 0.0154|Cl 1.6321 1.0772 1.4186|Cl 1.5882 0.9856 -1.4937|Cl -3.8778 0.3684 -0.0189|C 0.08 -0.7301 0.0409|C -1.1683 0.1662 0.0315,4-1|C 1.4283 0.0095 -0.0027,0-1,1-1,2-1,4-1|C -2.4387 -0.677 0.0087,3-1,5-1|H 0.0417 -1.3638 0.9379,4-1|H 0.0193 -1.4148 -0.8165,4-1|H -1.1764 0.8104 0.9181,5-1|H -1.158 0.8216 -0.8464,5-1|H -2.4751 -1.3133 -0.8806,7-1|H -2.5066 -1.313 0.8965,7-1',
  '1,1,1,4-tetrafluorobutane|C4H6F4|12780687|3d|14|13|F 1.4679 -0.2352 -1.3118|F 2.1313 -0.9392 0.6425|F 1.7162 1.1792 0.3346|F -2.8984 -0.7935 -0.1104|C -0.1272 -0.3021 0.4355|C -1.0818 0.6904 -0.2282,4-1|C 1.3085 -0.0681 0.018,0-1,1-1,2-1,4-1|C -2.5164 0.4686 0.2198,3-1,5-1|H -0.4138 -1.3277 0.1761,4-1|H -0.2011 -0.2122 1.5255,4-1|H -1.0254 0.5683 -1.3161,5-1|H -0.7836 1.718 0.0075,5-1|H -2.6236 0.5838 1.3024,7-1|H -3.1938 1.1676 -0.2789,7-1',
  '1,1,1-triamino-3-isocyanato-acetone|C4H8N4O2|22012788|3d|18|17|O -0.451 -1.7002 -6.0E-4|O 3.9908 0.5622 -0.0012|N -1.9528 1.092 -1.1922|N -2.918 -0.7262 0.0086|N -1.9071 1.0969 1.1964|N 1.9052 -0.5228 6.0E-4|C -1.8551 0.2666 0.0034,2-1,3-1,4-1|C -0.5124 -0.4676 -6.0E-4,0-2,6-1|C 0.7537 0.3788 -0.0141,5-1,7-1|C 2.9467 0.0204 -3.0E-4,1-2,5-2|H 0.7582 1.023 0.8726,8-1|H 0.7559 0.9927 -0.9223,8-1|H -1.9523 0.4953 -2.0184,2-1|H -2.8522 1.571 -1.1918,2-1|H -2.8253 -1.3292 0.8247,3-1|H -2.8345 -1.328 -0.8094,3-1|H -2.7997 1.5878 1.2205,4-1|H -1.8904 0.5042 2.0256,4-1',
  '1,1,1-trichloro-2,2,2-trifluoro-ethane|C2Cl3F3|9635|3d|8|7|Cl -1.327 1.0367 -1.3213|Cl -1.3273 0.6257 1.5584|Cl -1.3267 -1.6629 -0.2374|F 1.2986 1.2456 0.1779|F 1.299 -0.7767 0.9897|F 1.2989 -0.4685 -1.1674|C -0.7174 -1.0E-4 0,0-1,1-1,2-1|C 0.8019 1.0E-4 1.0E-4,3-1,4-1,5-1,6-1',
  '1,1,1-trichloro-2,2,3,3-tetrafluoro-propane|C3HCl3F4|67908|3d|11|10|Cl 2.4092 0.8806 -0.6643|Cl 1.2643 -1.7791 -0.7206|Cl 1.5687 -0.3748 1.8128|F -0.4506 0.6631 -1.4252|F -0.2124 1.6957 0.4753|F -2.5382 0.4214 0.2226|F -1.5727 -1.4871 -0.1518|C -0.2212 0.4575 -0.0975,3-1,4-1|C 1.1629 -0.1812 0.0796,0-1,1-1,2-1,7-1|C -1.4099 -0.2961 0.4691,5-1,6-1,7-1|H -1.345 -0.4556 1.548,9-1',
  '1,1,1-trichloro-2,2,3-trifluoro-propane|C3H2Cl3F3|14794045|3d|11|10|Cl -1.4247 1.1708 -1.4253|Cl -2.0608 -1.3145 -0.0708|Cl -1.4643 1.0602 1.4851|F 0.7047 -1.0008 -1.101|F 0.6823 -1.0554 1.075|F 2.7012 0.3415 -0.0089|C 0.4441 -0.2472 0.0040,3-1,4-1|C -1.035 0.1585 -9.0E-4,0-1,1-1,2-1,6-1|C 1.4525 0.8868 0.0428,5-1,6-1|H 1.3629 1.5545 -0.8169,8-1|H 1.3913 1.4647 0.968,8-1',
  '1,1,1-trichloro-2,2-difluoro-butane|C4H5Cl3F2|21119104|3d|14|13|Cl -2.1418 1.267 -0.045|Cl -1.4371 -1.2151 -1.3981|Cl -1.4082 -1.0759 1.4985|F 0.654 1.0258 -1.1208|F 0.6488 1.0829 1.055|C 0.4193 0.2668 -0.0128,3-1,4-1|C 1.4478 -0.8661 0.0195,5-1|C -1.0567 -0.1566 -0.0051,0-1,1-1,2-1,5-1|C 2.8739 -0.3287 0.0087,6-1|H 1.3259 -1.4756 0.9205,6-1|H 1.3291 -1.5199 -0.8504,6-1|H 3.0666 0.2599 -0.8938,8-1|H 3.5895 -1.1568 0.0312,8-1|H 3.0628 0.3053 0.8808,8-1',
  '1,1,1-trichloro-2,2-difluoro-ethane|C2HCl3F2|67711|3d|8|7|Cl 1.4259 -1.4357 0.611|Cl 1.403 1.4737 0.55|Cl 0.5653 -0.0373 -1.7902|F -1.542 1.0869 0.0578|F -1.5414 -1.0875 0.0578|C 0.5592 1.0E-4 -0.0039,0-1,1-1,2-1|C -0.8701 -2.0E-4 0.5176,3-1,4-1,5-1|H -0.9254 0.0011 1.6109,6-1',
  '1,1,1-trichloro-2,2-difluoro-propane|C3H3Cl3F2|14876272|3d|11|10|Cl 1.4674 -1.5885 -0.0777|Cl 1.2798 0.8346 1.507|Cl 1.3216 1.0089 -1.3886|F -1.2164 -0.7124 -1.1244|F -1.2133 -0.8067 1.0476|C -0.8051 -0.0468 -0.0080,3-1,4-1|C 0.7259 0.0399 -0.0061,0-1,1-1,2-1,5-1|C -1.5599 1.271 0.0502,5-1|H -1.3482 1.9037 -0.8161,7-1|H -2.6373 1.072 0.0427,7-1|H -1.3468 1.8281 0.9664,7-1',
  '1,1,1-trichloro-2,3,3,3-tetrafluoro-propane|C3HCl3F4|18987863|3d|11|10|Cl 2.6619 0.8113 -0.6463|Cl 1.4665 -1.827 -0.5955|Cl 1.341 -0.1179 1.7595|F -0.0445 1.805 -0.1762|F -1.5143 -1.3784 -0.4974|F -2.4157 0.6083 -0.478|F -1.3753 -0.1383 1.2819|C -0.0366 0.4881 -0.5483,3-1|C 1.2659 -0.1418 -0.0279,0-1,1-1,2-1,7-1|C -1.3491 -0.1093 -0.0718,4-1,5-1,6-1,7-1|H -0.0383 0.4816 -1.6449,7-1',
  '1,1,1-trichloro-2-fluoro-ethane|C2H2Cl3F|75397|3d|8|7|Cl 0.3377 1.4525 -1.0376|Cl 1.8397 0.0028 0.9899|Cl 0.3392 -1.4568 -1.0319|F -2.0029 2.0E-4 0.1646|C 0.3526 0 0.0014,0-1,1-1,2-1|C -0.8663 0.0012 0.9137,3-1,4-1|H -0.8964 0.8884 1.5555,5-1|H -0.8963 -0.8841 1.5581,5-1',
  '1,1,1-trichloro-2-fluoro-propane|C3H4Cl3F|23208118|3d|11|10|Cl 1.3662 1.5248 -0.6352|Cl 0.643 0.0796 1.789|Cl 1.5094 -1.372 -0.57|F -1.39 -1.2511 -0.0455|C -0.8753 -0.0668 -0.4945,3-1|C 0.5735 0.051 7.0E-4,0-1,1-1,2-1,4-1|C -1.8268 1.0346 -0.0444,4-1|H -0.8935 -0.115 -1.5901,4-1|H -1.9478 1.0443 1.0428,6-1|H -1.4976 2.0233 -0.3748,6-1|H -2.8225 0.8508 -0.4624,6-1',
  '1,1,1-trichloro-2-methyl-propane|C4H7Cl3|21956663|3d|14|13|Cl 1.4594 -1.4412 0.6406|Cl 0.7067 -0.0567 -1.7786|Cl 1.4827 1.4653 0.5737|C -0.8913 0.0108 0.4801|C 0.593 0.0098 0.0177,0-1,1-1,2-1,3-1|C -1.6731 -1.2396 0.0428,3-1|C -1.6774 1.2516 0.0236,3-1|H -0.8973 0.0206 1.5793,3-1|H -1.7586 -1.3117 -1.0459,5-1|H -1.2144 -2.1608 0.4129,5-1|H -2.6915 -1.2104 0.4474,5-1|H -1.7473 1.3131 -1.0669,6-1|H -1.2245 2.1772 0.3906,6-1|H -2.7 1.2214 0.4167,6-1',
  '1,1,1-trichloro-3,3,3-trifluoro-2-methyl-propane|C4H4Cl3F3|21852507|3d|14|13|Cl 2.7268 0.735 -0.6638|Cl 1.3978 -1.8188 -0.6139|Cl 1.399 -0.1525 1.7648|F -1.3893 -1.4368 -0.4527|F -1.4693 -0.1242 1.2861|F -2.4189 0.4773 -0.5673|C -0.0442 0.5471 -0.524|C 1.2748 -0.1167 -0.0245,0-1,1-1,2-1,6-1|C -1.331 -0.1483 -0.0556,3-1,4-1,5-1,6-1|C -0.1457 2.0381 -0.149,6-1|H -0.0441 0.5 -1.6221,6-1|H -0.1753 2.1824 0.9356,9-1|H 0.6918 2.6173 -0.5479,9-1|H -1.0579 2.4801 -0.5653,9-1',
  '1,1,1-trichloro-3,3,3-trifluoro-propane|C3H2Cl3F3|138934|3d|11|10|Cl 1.3911 1.5353 -0.8334|Cl 2.7168 -0.1536 1.1352|Cl 1.3003 -1.3498 -1.0921|F -2.3812 -0.017 0.9874|F -1.4943 -1.0618 -0.7007|F -1.4406 1.1186 -0.6104|C -0.0299 -0.0715 0.9004|C 1.2748 0.0071 0.0891,0-1,1-1,2-1,6-1|C -1.337 -0.0072 0.1245,3-1,4-1,5-1,6-1|H -0.0366 -0.9997 1.4874,6-1|H -0.0377 0.7455 1.6341,6-1',
  '1,1,1-trichloro-3,3-difluoro-butane|C4H5Cl3F2|22027031|3d|14|13|Cl 1.4151 1.4626 -0.9309|Cl 1.4481 -1.4505 -0.9541|Cl 2.6557 0.0024 1.2413|F -1.445 1.1378 -0.6358|F -1.3969 -1.0343 -0.7821|C -0.0388 -0.0253 0.8882|C -1.3493 -6.0E-4 0.0935,3-1,4-1,5-1|C 1.2763 -0.0038 0.0838,0-1,1-1,2-1,5-1|C -2.5652 -0.0883 0.9961,6-1|H -0.0445 0.8369 1.5695,5-1|H -0.0416 -0.9249 1.519,5-1|H -3.4794 -0.0649 0.3941,8-1|H -2.5685 -1.0227 1.5657,8-1|H -2.6043 0.7571 1.6898,8-1',
  '1,1,1-trichloro-3,3-difluoro-propane|C3H3Cl3F2|11745287|3d|11|10|Cl 1.1055 1.6996 0.3725|Cl 1.4291 -0.2975 -1.7231|Cl 2.404 -0.8255 0.9583|F -2.584 -0.8211 0.1943|F -1.6876 1.1494 0.0453|C -0.2533 -0.6995 0.4123|C 1.0834 -0.0526 0.0159,0-1,1-1,2-1,5-1|C -1.4972 -0.1528 -0.2755,3-1,4-1,5-1|H -0.4002 -0.5872 1.4953,5-1|H -0.2145 -1.782 0.2312,5-1|H -1.4734 -0.2541 -1.3632,7-1',
  '1,1,1-trichloro-3-fluoro-propane|C3H4Cl3F|14961192|3d|11|10|Cl 1.1299 -1.1117 -1.3529|Cl 2.0505 1.3538 -0.1298|Cl 1.1261 -0.8276 1.5466|F -2.8824 0.3141 -0.0148|C -0.5635 0.6237 -0.0618|C 0.849 0.026 -0.0010,0-1,1-1,2-1,4-1|C -1.7097 -0.3783 0.0137,3-1,4-1|H -0.6979 1.3509 0.7506,4-1|H -0.6867 1.2035 -0.9867,4-1|H -1.6951 -0.956 0.9412,6-1|H -1.715 -1.0658 -0.8357,6-1',
  '1,1,1-trichloro-4-fluoro-butane|C4H6Cl3F|11206125|3d|14|13|Cl 2.7298 -1.185 -0.2411|Cl 1.5178 0.657 1.6449|Cl 1.5855 1.3262 -1.1774|F -3.5483 0.2787 0.0553|C 0.0213 -0.7021 -0.1712|C -1.1992 0.2147 0.0055,4-1|C 1.3911 -0.0196 -0.0142,0-1,1-1,2-1,4-1|C -2.498 -0.5699 -0.1018,3-1,5-1|H -0.0368 -1.1645 -1.1662,4-1|H -0.0547 -1.5279 0.5498,4-1|H -1.2091 1.0059 -0.7519,5-1|H -1.1851 0.7186 0.9774,5-1|H -2.5968 -1.0477 -1.0809,7-1|H -2.5679 -1.3364 0.6755,7-1',
  '1,1,1-trichlorobutane|C4H7Cl3|83297|3d|14|13|Cl -2.1299 1.3068 -0.2435|Cl -1.1199 -0.6921 1.6013|Cl -1.1207 -1.2356 -1.2488|C 0.5349 0.636 -0.0961|C 1.6823 -0.3682 0.0836,3-1|C -0.8826 0.0433 -0.0202,0-1,1-1,2-1,3-1|C 3.0359 0.3099 -0.0764,4-1|H 0.6411 1.427 0.6591,3-1|H 0.6586 1.1309 -1.0695,3-1|H 1.6144 -1.1741 -0.6542,4-1|H 1.6418 -0.8298 1.0757,4-1|H 3.139 0.7504 -1.0732,6-1|H 3.1672 1.1033 0.6663,6-1|H 3.8423 -0.4178 0.058,6-1',
  '1,1,1-trichloroethane|C2H3Cl3|6278|3d|8|7|Cl 1.4256 0.8888 0.5472|Cl -1.4837 0.7901 0.545|Cl 0.0565 -1.6797 0.5451|C 0 0 -0.0571,0-1,1-1,2-1|C 0.0015 9.0E-4 -1.5801,3-1|H -0.864 -0.5388 -1.9823,4-1|H -0.0328 1.021 -1.9805,4-1|H 0.9025 -0.4788 -1.9805,4-1',
  '1,1,1-trichloropropane|C3H5Cl3|24622|3d|11|10|Cl 1.8171 0.0016 -1.077|Cl 0.4555 -1.4583 1.0294|Cl 0.4554 1.4552 1.0336|C -0.8916 0.0013 -0.8725|C 0.3768 0 -0.0045,0-1,1-1,2-1,3-1|C -2.2133 1.0E-4 -0.109,3-1|H -0.8846 0.8798 -1.5316,3-1|H -0.8846 -0.8752 -1.5344,3-1|H -2.3186 0.8869 0.5226,5-1|H -3.0484 0.0012 -0.8177,5-1|H -2.3186 -0.8885 0.5197,5-1',
  '1,1,1-trifluoro-2-methyl-propane|C4H7F3|21922278|3d|14|13|F 1.2756 1.0892 -0.4798|F 0.7281 0.0127 1.3324|F 1.286 -1.0931 -0.4645|C -0.8276 -0.0025 -0.4555|C 0.6285 -0.0027 -0.0154,0-1,1-1,2-1,3-1|C -1.5449 1.2519 0.0402,3-1|C -1.5457 -1.2556 0.0426,3-1|H -0.8551 -0.0039 -1.5518,3-1|H -1.5497 1.3037 1.1342,5-1|H -1.0573 2.1558 -0.3396,5-1|H -2.5848 1.2654 -0.3031,5-1|H -1.5496 -1.3054 1.1368,6-1|H -1.0584 -2.1603 -0.3358,6-1|H -2.5857 -1.2692 -0.3001,6-1',
  '1,1,1-trifluorobut-2-ene|C4H5F3|2778679|3d|12|11|F -1.7651 1.0798 -0.0608|F -1.1838 -0.6457 1.1359|F -1.2218 -0.7903 -1.0377|C 0.5114 0.4923 -0.0303|C -0.904 0.0322 -0.0060,0-1,1-1,2-1,3-1|C 1.5745 -0.3229 0.0121,3-2|C 2.9888 0.1546 -0.0132,5-1|H 0.6697 1.5662 -0.0865,3-1|H 1.4199 -1.3972 0.0682,5-1|H 3.5087 -0.1735 0.8921,6-1|H 3.5082 -0.266 -0.8796,6-1|H 3.0585 1.2455 -0.0702,6-1',
  '1,1,1-trifluorobut-2-yne|C4H3F3|22726089|3d|10|9|F 1.4493 -0.7512 1.0152|F 1.449 1.2549 0.1431|F 1.4497 -0.5034 -1.158|C 0.9676 0 0,0-1,1-1,2-1|C -0.484 -3.0E-4 -2.0E-4,3-1|C -3.1469 1.0E-4 0|C -1.6847 -2.0E-4 -1.0E-4,4-3,5-1|H -3.5363 -0.9979 -0.2223,5-1|H -3.536 0.3067 0.9756,5-1|H -3.5361 0.6918 -0.7531,5-1',
  '1,1,1-trifluorobutane|C4H7F3|14512801|3d|14|13|F -1.8716 -0.9886 0.0568|F -1.1141 0.6844 -1.119|F -1.085 0.7863 1.0591|C 0.4705 -0.6509 0.0018|C 1.5637 0.4156 -0.0161,3-1|C -0.9136 -0.0388 0.0047,0-1,1-1,2-1,3-1|C 2.9501 -0.208 0.0127,4-1|H 0.5738 -1.3058 -0.871,3-1|H 0.5833 -1.2802 0.8922,3-1|H 1.453 1.0798 0.8488,4-1|H 1.4661 1.0352 -0.9151,4-1|H 3.0922 -0.807 0.9179,6-1|H 3.1071 -0.8552 -0.8562,6-1|H 3.7171 0.5726 -0.0020,6-1',
  '1,1,1-trifluoroethane|C2H3F3|9868|3d|8|7|F 0.4942 -0.5595 -1.1293|F 0.4939 1.2579 0.0804|F 0.4935 -0.6985 1.0493|C 0.0114 0 0,0-1,1-1,2-1|C -1.493 0 -4.0E-4,3-1|H -1.878 0.4545 0.9171,4-1|H -1.8777 0.5675 -0.8528,4-1|H -1.8779 -1.0218 -0.0657,4-1',
  '1,1,1-trifluoropropane|C3H5F3|67899|3d|11|10|F -0.533 -0.7561 -1.1038|F -1.4856 0.8491 0.0235|F -0.5121 -0.7912 1.0803|C 0.8689 0.7973 2.0E-4|C -0.4243 0.0131 -1.0E-4,0-1,1-1,2-1,3-1|C 2.0861 -0.1121 -2.0E-4,3-1|H 0.9005 1.448 -0.8804,3-1|H 0.9012 1.4448 0.8833,3-1|H 2.097 -0.7538 -0.887,5-1|H 3.0041 0.4838 -0.0014,5-1|H 2.099 -0.7526 0.8875,5-1',
  '1,1,1-trihydroxyacetone|C3H6O4|23204390|3d|13|12|O 1.2908 1.2184 -8.0E-4|O 0.9397 -0.7904 -1.1852|O 0.9408 -0.7895 1.1856|O -1.314 1.3002 5.0E-4|C 0.6855 -0.06 1.0E-4,0-1,1-1,2-1|C -0.8236 0.1696 -4.0E-4,3-2,4-1|C -1.7193 -1.0482 3.0E-4,5-1|H -1.5402 -1.6442 0.8981,6-1|H -2.7661 -0.7303 -0.0020,6-1|H -1.5376 -1.6474 -0.8947,6-1|H 0.6109 1.9118 6.0E-4,0-1|H 1.8957 -0.9649 -1.2039,1-1|H 1.8967 -0.9647 1.2031,2-1',
  '1,1,2,2-tetraaminoethane-1,2-diol|C2H10N4O2|24955479|3d|18|17|O -1.187 -0.2255 1.3887|O 1.1728 0.2261 -1.3893|N -1.3206 -1.0631 -0.8211|N -1.3174 1.2766 -0.4372|N 1.3383 1.0599 0.8195|N 1.3159 -1.2764 0.4355|C -0.7828 -0.0028 0.0354,0-1,2-1,3-1|C 0.7808 0.0052 -0.0314,1-1,4-1,5-1,6-1|H -1.0046 -1.9698 -0.4817,2-1|H -0.9425 -0.9623 -1.7622,2-1|H -0.9444 1.4772 -1.3642,3-1|H -0.9923 2.0272 0.1696,3-1|H 2.3548 1.0377 0.7502,4-1|H 1.053 1.9697 0.4608,4-1|H 1.0257 -2.0166 -0.2016,5-1|H 2.3332 -1.2474 0.3849,5-1|H -2.159 -0.2238 1.3868,0-1|H 2.1446 0.22 -1.4004,1-1',
  '1,1,2,2-tetraaminoethanol|C2H10N4O|19888826|3d|17|16|O -0.6757 -0.0199 -1.4402|N -1.3314 1.1851 0.4912|N -1.3224 -1.1826 0.5202|N 1.5479 1.1989 -0.0060|N 1.5755 -1.1793 -0.0095|C -0.6389 -0.0030 -0.0121,0-1,1-1,2-1|C 0.8448 8.0E-4 0.4564,3-1,4-1,5-1|H 0.8807 0.0016 1.5535,6-1|H -0.9331 2.0173 0.0591,1-1|H -2.3042 1.1526 0.1899,1-1|H -2.2923 -1.1722 0.208,2-1|H -0.9083 -2.0232 0.1204,2-1|H 1.4694 1.2643 -1.0201,3-1|H 1.0946 2.0311 0.3678,3-1|H 1.1626 -2.0194 0.3925,4-1|H 2.5319 -1.1374 0.3401,4-1|H -1.6143 -0.0226 -1.6923,0-1',
  '1,1,2,2-tetrachloro-1,2-difluoro-ethane|C2Cl4F2|6427|3d|8|7|Cl 1.6543 1.4304 0.127|Cl 1.3247 -1.0483 -1.3602|Cl -1.3241 1.0495 -1.3597|Cl -1.6545 -1.4305 0.1257|F 1.0804 -0.8227 1.1778|F -1.0809 0.8218 1.1782|C 0.7584 -0.117 0.0557,0-1,1-1,4-1|C -0.7584 0.1168 0.0556,2-1,3-1,5-1,6-1',
  '1,1,2,2-tetrachloro-1,3,3,3-tetrafluoro-propane|C3Cl4F4|13717706|3d|11|10|Cl -0.1809 -1.6656 1.4411|Cl -0.1751 -1.6655 -1.4456|Cl 1.5768 1.1592 1.4462|Cl 1.582 1.1597 -1.4439|F 2.2943 -0.8232 0.0023|F -1.3175 1.1474 -1.0885|F -1.3017 1.147 1.0853|F -2.4445 -0.3562 0.0088|C -0.0631 -0.5744 -0.0020,0-1,1-1|C 1.3172 0.13 5.0E-4,2-1,3-1,4-1,8-1|C -1.2877 0.3417 -0.0042,5-1,6-1,7-1,8-1',
  '1,1,2,2-tetrachloro-1-fluoro-ethane|C2HCl4F|61105|3d|8|7|Cl -1.5478 1.4443 -0.4366|Cl -1.5482 -1.4441 -0.4364|Cl 1.7252 -1.4435 -0.0385|Cl 1.7255 1.4434 -0.0383|F -0.5271 1.0E-4 1.4243|C -0.6176 0 0.0663,0-1,1-1,4-1|C 0.79 -2.0E-4 -0.5408,2-1,3-1,5-1|H 0.7563 0 -1.6348,6-1',
  '1,1,2,2-tetrachloro-1-fluoro-propane|C3H3Cl4F|22457048|3d|11|10|Cl 1.5298 1.4437 0.5982|Cl 1.5301 -1.4436 0.5984|Cl -1.6023 -1.4455 -0.5103|Cl -1.6026 1.4451 -0.5103|F -0.9423 0 1.4968|C 0.7506 1.0E-4 -0.1637,0-1,1-1|C -0.7655 1.0E-4 0.1444,2-1,3-1,4-1,5-1|C 1.1021 0 -1.6535,5-1|H 2.1882 1.0E-4 -1.8076,7-1|H 0.7061 0.8833 -2.1658,7-1|H 0.7062 -0.8834 -2.1656,7-1',
  '1,1,2,2-tetrachloroethane|C2H2Cl4|6591|3d|8|7|Cl -0.855 -1.4563 0.9734|Cl -2.0566 0.7297 -0.5305|Cl 0.8551 1.456 0.9736|Cl 2.0565 -0.7294 -0.5307|C -0.6623 -0.3853 -0.4429,0-1,1-1|C 0.6623 0.3853 -0.4428,2-1,3-1,4-1|H -0.7252 -1.0234 -1.3298,4-1|H 0.7251 1.0237 -1.3295,5-1',
  '1,1,2,2-tetrachloroethylene|C2Cl4|31373|3d|6|5|Cl -1.6059 -1.4645 -1.0E-4|Cl -1.6063 1.4642 1.0E-4|Cl 1.6059 1.4646 -1.0E-4|Cl 1.6063 -1.4642 1.0E-4|C -0.6718 -2.0E-4 0,0-1,1-1|C 0.6718 0 0,2-1,3-1,4-2',
  '1,1,2,2-tetrachloropropane|C3H4Cl4|83154|3d|11|10|Cl 1.5154 -1.4443 0.5463|Cl 1.5156 1.4441 0.5464|Cl -1.7608 -1.4463 0.0268|Cl -1.761 1.4462 0.0268|C 0.6158 1.0E-4 -0.0647,0-1,1-1|C -0.8176 1.0E-4 0.5117,2-1,3-1,4-1|C 0.6926 1.0E-4 -1.5932,4-1|H -0.795 1.0E-4 1.6064,5-1|H 1.733 0 -1.9407,6-1|H 0.2104 -0.8831 -2.0254,6-1|H 0.2105 0.8835 -2.0253,6-1',
  '1,1,2,2-tetrafluorobutane|C4H6F4|15215968|3d|14|13|F 0.4452 -1.4564 -0.4925|F 0.1927 -0.3089 1.3449|F -1.5019 1.4145 0.0781|F -2.1017 -0.6756 -0.0238|C 0.1919 -0.214 -0.0090,0-1,1-1|C 1.2918 0.7407 -0.4527,4-1|C -1.1811 0.217 -0.468,2-1,3-1,4-1|C 2.6631 0.2827 0.023,5-1|H 1.1002 1.7428 -0.0527,5-1|H 1.3053 0.8098 -1.5464,5-1|H -1.2621 0.2808 -1.5566,6-1|H 2.7032 0.2291 1.1155,7-1|H 2.9099 -0.7049 -0.3794,7-1|H 3.4329 0.9861 -0.31,7-1',
  '1,1,2,2-tetrafluoroethane|C2H2F4|9667|3d|8|7|F -1.6205 -0.679 0.3608|F -0.8593 1.0379 -0.7436|F 0.8593 -1.0384 -0.7432|F 1.6204 0.6791 0.3606|C -0.688 0.303 0.3826,0-1,1-1|C 0.688 -0.3026 0.3827,2-1,3-1,4-1|H -0.8589 0.9485 1.2479,4-1|H 0.8589 -0.9478 1.2483,5-1',
  '1,1,2,2-tetrafluoroethylene|C2F4|8301|3d|6|5|F -1.3407 -1.1682 0|F -1.3407 1.1682 0|F 1.3406 1.1682 0|F 1.3407 -1.1681 0|C -0.6659 0 0,0-1,1-1|C 0.6659 0 -1.0E-4,2-1,3-1,4-2',
  '1,1,2,2-tetrafluoropropane|C3H4F4|170416|3d|11|10|F 1.1265 -1.1925 -0.4853|F 0.6135 -0.1376 1.3504|F -1.5406 -0.9985 -0.0365|F -1.4173 1.172 0.0742|C 0.593 -0.042 -0.0031,0-1,1-1|C -0.8365 0.0767 -0.4717,2-1,3-1,4-1|C 1.4613 1.1221 -0.4281,4-1|H -0.9216 0.1251 -1.5608,5-1|H 2.4841 0.9777 -0.0652,6-1|H 1.5055 1.204 -1.5184,6-1|H 1.0926 2.0642 -0.0111,6-1',
  '1,1,2,2-tetramethylhydrazine|C4H12N2|43683|3d|18|17|N -0.6744 -0.2709 -0.3545|N 0.6745 0.2709 -0.3545,0-1|C -1.6371 0.8269 -0.3545,0-1|C -0.949 -1.234 0.709,0-1|C 1.6371 -0.827 -0.3544,1-1|C 0.949 1.2342 0.7089,1-1|H -1.4035 1.568 -1.1285,2-1|H -1.7178 1.3348 0.6135,2-1|H -2.6338 0.44 -0.598,2-1|H -1.9967 -1.5553 0.6602,3-1|H -0.7795 -0.8256 1.7109,3-1|H -0.3627 -2.1518 0.5974,3-1|H 1.7179 -1.3348 0.6136,4-1|H 2.6338 -0.44 -0.5979,4-1|H 1.4034 -1.5681 -1.1285,4-1|H 0.7792 0.826 1.7109,5-1|H 0.3627 2.1519 0.597,5-1|H 1.9966 1.5555 0.6601,5-1',
  '1,1,2,3-tetrachloro-1,2,3,3-tetrafluoro-propane|C3Cl4F4|13717704|3d|11|10|Cl -0.1204 1.8596 1.1909|Cl 1.5723 -1.1059 1.5198|Cl 1.6153 -1.2271 -1.3773|Cl -1.5766 -1.2854 1.3612|F -0.019 1.2257 -1.2741|F 2.3105 0.7979 1.0E-4|F -2.3783 0.6041 -0.1491|F -1.3879 -1.0249 -1.175|C -0.0261 0.5679 -0.0657,0-1,4-1|C 1.3329 -0.1573 0.0273,1-1,2-1,5-1,8-1|C -1.3228 -0.2545 -0.058,3-1,6-1,7-1,8-1',
  '1,1,2,3-tetrachloro-1,3,3-trifluoro-propane|C3HCl4F3|101673|3d|11|10|Cl -0.0219 2.2392 -0.1101|Cl 2.7763 0.6532 -0.5027|Cl 1.4158 -1.889 -0.4214|Cl -1.6283 -0.2086 1.6128|F 1.2516 -0.1041 1.4094|F -2.352 0.5356 -0.7286|F -1.4046 -1.4052 -0.6404|C 0.0118 0.4833 -0.5349,0-1|C 1.2855 -0.1623 0.0507,1-1,2-1,4-1,7-1|C -1.3344 -0.142 -0.1347,3-1,5-1,6-1,7-1|H 0.0729 0.4599 -1.6297,7-1',
  '1,1,2,3-tetrachloro-1-fluoro-propane|C3H3Cl4F|150188|3d|11|10|Cl 0.9041 -1.8604 -0.1452|Cl -1.5902 1.7092 -0.4895|Cl -1.4379 -0.2634 1.6374|Cl 3.0988 0.5248 -0.0765|F -1.7686 -0.8087 -0.8454|C 0.447 -0.1329 -0.399,0-1|C -1.0472 0.0552 -0.0753,1-1,2-1,4-1,5-1|C 1.394 0.7761 0.3935,3-1,5-1|H 0.5933 0.0345 -1.4726,5-1|H 1.1767 1.8326 0.2161,7-1|H 1.3337 0.5916 1.4701,7-1',
  '1,1,2,3-tetrachloro-2-fluoro-propane|C3H3Cl4F|12641675|3d|11|10|Cl -0.525 -1.4777 -1.4075|Cl -1.2222 1.7868 -0.8633|Cl -2.2435 -0.1171 1.0938|Cl 2.4916 0.9082 0.6096|F 0.4986 -1.3015 0.9334|C 0.2144 -0.4683 -0.1134,0-1,4-1|C -0.7633 0.6078 0.3929,1-1,2-1,5-1|C 1.5495 0.0619 -0.6456,3-1,5-1|H -0.3118 1.1736 1.2117,6-1|H 2.1834 -0.7681 -0.9745,7-1|H 1.4236 0.7474 -1.4886,7-1',
  '1,1,2,3-tetrachloro-2-methyl-propane|C4H6Cl4|519613|3d|14|13|Cl 0.5441 1.3156 1.5551|Cl 1.1367 -1.9099 0.6719|Cl 2.3268 0.1436 -0.9957|Cl -2.5023 -0.9155 -0.6365|C -0.2136 0.4862 0.1279,0-1|C 0.7719 -0.5658 -0.4589,1-1,2-1,4-1|C -1.5328 -0.1378 0.6429,3-1,4-1|C -0.5308 1.5834 -0.9067,4-1|H 0.3384 -1.0316 -1.3484,5-1|H -2.177 0.6322 1.0831,6-1|H -1.3616 -0.8888 1.42,6-1|H -0.8918 1.1563 -1.8484,7-1|H -1.3023 2.2684 -0.5354,7-1|H 0.348 2.1925 -1.145,7-1',
  '1,1,2,3-tetrachloro-3,3-difluoro-prop-1-ene|C3Cl4F2|243659|3d|9|8|Cl 1.7783 0.4221 -1.5481|Cl -0.2338 -2.2198 -0.0482|Cl -2.9306 -0.5476 -0.0711|Cl -1.4345 1.9611 0.0111|F 2.0482 -0.7269 0.7256|F 1.2038 1.2594 0.806|C 1.1705 0.098 0.092,0-1,4-1,5-1|C -0.2236 -0.47 0.0261,1-1,6-1|C -1.3783 0.2236 0.0065,2-1,3-1,7-2',
  '1,1,2,3-tetrachloro-3-fluoro-propane|C3H3Cl4F|18356508|3d|11|10|Cl 0.3231 2.0037 0.3153|Cl -1.9265 -1.6302 -0.4904|Cl 2.6133 0.035 -1.0382|Cl 1.5464 -0.9199 1.5022|F -2.3151 0.8315 0.0434|C -0.0411 0.3752 -0.3735,0-1|C -1.3548 -0.114 0.2466,1-1,4-1,5-1|C 1.1546 -0.5812 -0.2054,2-1,3-1,5-1|H -0.2095 0.5604 -1.4409,5-1|H -1.2771 -0.2731 1.3259,6-1|H 0.9369 -1.5461 -0.6703,7-1',
  '1,1,2,3-tetrachlorobuta-1,3-diene|C4H2Cl4|13531|2d|10|9|Cl 3.732 -1.25|Cl 2.0 -0.25|Cl 5.4641 -0.25|Cl 4.5981 1.25|C 3.732 -0.25,0-1|C 2.866 0.25,1-1,4-1|C 4.5981 0.25,2-1,3-1,4-2|C 2.866 1.25,5-2|H 3.403 1.56,7-1|H 2.3291 1.56,7-1',
  '1,1,2,3-tetrachlorobutane|C4H6Cl4|13215581|3d|14|13|Cl -0.2637 -2.0303 -0.3089|Cl -1.6381 0.9208 -1.4085|Cl 1.6809 1.815 0.4689|Cl 2.7059 -0.826 -0.0812|C 0.0146 -0.3885 0.3942,0-1|C -1.2698 0.4716 0.2872,1-1,4-1|C 1.2705 0.2269 -0.2592,2-1,3-1,4-1|C -2.5003 -0.1894 0.9074,5-1|H 0.2155 -0.5679 1.4577,4-1|H -1.1078 1.418 0.8134,5-1|H 1.1383 0.3888 -1.3322,6-1|H -3.338 0.5167 0.9402,7-1|H -2.2937 -0.5004 1.9369,7-1|H -2.8369 -1.0663 0.3455,7-1',
  '1,1,2,3-tetrachloroprop-1-ene|C3H2Cl4|25281|3d|9|8|Cl 2.4674 -0.5991 0.7689|Cl 0.262 2.1405 -0.0546|Cl -2.422 0.5164 0.4262|Cl -1.0535 -2.0039 -0.1645|C 1.5076 -0.1864 -0.6709,0-1|C 0.1881 0.4078 -0.2655,1-1,4-1|C -0.9495 -0.2753 -0.0396,2-1,3-1,5-2|H 1.3849 -1.0996 -1.2607,4-1|H 2.0944 0.5056 -1.284,4-1',
  '1,1,2,3-tetrachloropropane|C3H4Cl4|29108|3d|11|10|Cl -0.5475 -2.0455 0.3615|Cl -0.9678 1.1268 1.4764|Cl -2.2341 0.4277 -1.0544|Cl 2.5635 0.8671 -0.4813|C 0.2316 -0.5875 -0.3548,0-1|C -0.6687 0.6561 -0.2188,1-1,2-1,4-1|C 1.6229 -0.4448 0.2715,3-1,4-1|H 0.3526 -0.8199 -1.4197,4-1|H -0.2026 1.5185 -0.7018,5-1|H 1.5768 -0.244 1.3461,6-1|H 2.2041 -1.3623 0.1307,6-1',
  '1,1,2,3-tetrafluoro-2-methyl-propane|C4H6F4|21731021|3d|14|13|F 0.2114 -0.2529 -1.3492|F -1.4462 1.4328 0.0096|F -2.1064 -0.6388 -0.055|F 2.4791 0.3948 -0.0485|C 0.2155 -0.2386 0.0168,0-1|C -1.1703 0.1883 0.4741,1-1,2-1,4-1|C 1.2723 0.7633 0.4618,3-1,4-1|C 0.5447 -1.649 0.4904,4-1|H -1.2769 0.1906 1.5629,5-1|H 1.3626 0.8119 1.5511,6-1|H 1.058 1.7641 0.0756,6-1|H -0.1939 -2.3654 0.1152,7-1|H 1.5173 -1.9704 0.103,7-1|H 0.5671 -1.7127 1.583,7-1',
  '1,1,2,3-tetrafluorobut-1-ene|C4H4F4|18369764|3d|12|11|F -1.372 -1.3628 -0.3123|F 0.2813 1.8424 -0.2714|F 2.3674 0.3239 0.2077|F 1.0463 -1.5973 0.1663|C -1.3118 -0.0017 -0.3671,0-1|C -2.2539 0.5466 0.6909,4-1|C 0.0854 0.5055 -0.177,1-1,4-1|C 1.1573 -0.2566 0.0629,2-1,3-1,6-2|H -1.6636 0.2928 -1.3613,4-1|H -1.9483 0.2232 1.6921,5-1|H -3.2661 0.1626 0.5271,5-1|H -2.2902 1.6405 0.6731,5-1',
  '1,1,2,3-tetrafluorobuta-1,3-diene|C4H2F4|23236060|3d|10|9|F -0.1095 1.8287 6.0E-4|F 1.3206 -1.478 -7.0E-4|F -2.3748 0.4828 -8.0E-4|F -1.2275 -1.547 0.0012|C -0.0545 0.4769 -1.0E-4,0-1|C 1.2539 -0.1272 -1.0E-4,1-1,4-1|C -1.2084 -0.1972 -3.0E-4,2-1,3-1,4-2|C 2.4002 0.5611 1.0E-4,5-2|H 3.3509 0.0387 0,7-1|H 2.4216 1.6457 5.0E-4,7-1',
  '1,1,2,3-tetrafluorobutane|C4H6F4|21922264|3d|14|13|F 0.0111 1.0284 1.028|F -1.2275 -1.3026 0.2733|F 1.3648 -1.2009 0.3807|F 2.3542 0.6324 -0.2511|C 0.0122 0.6126 -0.2736,0-1|C -1.2686 -0.1809 -0.4997,1-1,4-1|C 1.2887 -0.1714 -0.4973,2-1,3-1,4-1|C -2.535 0.5823 -0.1602,5-1|H 0.0184 1.5156 -0.8928,4-1|H -1.314 -0.5147 -1.5419,5-1|H 1.3692 -0.5633 -1.5148,6-1|H -2.5506 0.8593 0.8987,7-1|H -2.6254 1.4904 -0.7633,7-1|H -3.413 -0.0465 -0.3389,7-1',
  '1,1,2,3-tetrafluoroprop-1-ene|C3H2F4|11855995|3d|9|8|F 2.0467 -0.6155 0.0023|F -0.5958 1.8368 7.0E-4|F -2.0885 -0.3583 9.0E-4|F -0.166 -1.6783 -0.0012|C 1.5191 0.6385 -0.0018,0-1|C 0.0272 0.6348 -7.0E-4,1-1,4-1|C -0.7428 -0.4579 -1.0E-4,2-1,3-1,5-2|H 1.8925 1.1528 -0.8919,4-1|H 1.8936 1.1589 0.8842,4-1',
  '1,1,2,3-tetrafluoropropane|C3H4F4|14226153|3d|11|10|F -0.2686 -1.1068 0.81|F 1.3384 1.0514 0.7207|F 2.0573 -0.6119 -0.4878|F -2.5669 -0.0133 -0.1383|C -0.2613 -0.3284 -0.3106,0-1|C 1.0926 0.3376 -0.4051,1-1,2-1,4-1|C -1.3915 0.6714 -0.1889,3-1,4-1|H -0.4258 -0.9995 -1.1588,4-1|H 1.1769 0.9999 -1.271,5-1|H -1.4311 1.349 -1.0462,6-1|H -1.315 1.2534 0.7338,6-1',
  '1,1,2,4-tetrachloro-4,4-difluoro-but-1-ene|C4H2Cl4F2|19024183|3d|12|11|Cl -3.2106 -0.4464 -0.566|Cl 1.0108 2.2145 -0.2226|Cl 3.3062 0.1199 0.5205|Cl 1.5591 -2.0933 -0.2667|F -1.2551 -1.055 0.9725|F -1.7412 1.0681 0.8835|C -0.5815 0.1343 -0.9598|C -1.6278 -0.0561 0.1339,0-1,4-1,5-1,6-1|C 0.7797 0.4919 -0.401,1-1,6-1|C 1.7605 -0.378 -0.0942,2-1,3-1,8-2|H -0.5089 -0.7782 -1.5634,6-1|H -0.9046 0.9222 -1.6529,6-1',
  '1,1,2,4-tetrachlorobut-1-en-3-yne|C4Cl4|640386|3d|8|7|Cl -0.8744 2.2078 1.0E-4|Cl -3.11 -0.1039 -5.0E-4|Cl -0.9952 -2.1357 3.0E-4|Cl 3.8278 -0.3075 -4.0E-4|C -0.4722 0.5179 2.0E-4,0-1|C -1.4081 -0.4469 0,1-1,2-1,4-2|C 0.9263 0.2462 2.0E-4,4-1|C 2.1058 0.022 2.0E-4,3-1,6-3',
  '1,1,2,4-tetrachlorobut-1-ene|C4H4Cl4|20838089|3d|12|11|Cl -3.6467 0.3592 0.0836|Cl 0.6692 -2.1914 -0.1032|Cl 2.9997 -0.0994 0.4208|Cl 1.1967 2.1254 -0.1783|C -1.0295 -0.1258 -0.5931|C -1.9827 -0.0081 0.5969,0-1,4-1|C 0.3955 -0.4681 -0.2139,1-1,4-1|C 1.3979 0.4082 -0.0127,2-1,3-1,6-2|H -1.0518 0.8114 -1.1628,4-1|H -1.41 -0.8816 -1.2938,4-1|H -1.6646 0.7909 1.2741,5-1|H -2.0173 -0.9424 1.1658,5-1',
  '1,1,2,4-tetrachlorobutane|C4H6Cl4|18319356|3d|14|13|Cl -0.1737 1.9535 0.7568|Cl 1.9087 -1.8566 0.3582|Cl 2.4645 0.7159 -0.8784|Cl -3.0412 -0.7455 0.4861|C 0.084 0.1961 0.4622,0-1|C -0.6708 -0.2424 -0.8101,4-1|C 1.5954 -0.0992 0.4509,1-1,2-1,4-1|C -2.1669 0.0782 -0.8258,3-1,5-1|H -0.3511 -0.3061 1.3331,4-1|H -0.5492 -1.3221 -0.9576,5-1|H -0.2264 0.2379 -1.6902,5-1|H 2.0536 0.244 1.3839,6-1|H -2.3678 1.1498 -0.7494,7-1|H -2.605 -0.2691 -1.7669,7-1',
  '1,1,2,4-tetrafluorobut-1-ene|C4H4F4|21096856|3d|12|11|F -2.6388 -0.4991 -0.253|F -0.1866 -1.4923 0.2869|F 2.3245 -0.8779 -0.3202|F 1.8399 1.3921 -0.0809|C -0.8831 0.8352 0.5605|C -2.0631 0.7252 -0.3904,0-1,4-1|C 0.1686 -0.1869 0.248,1-1,4-1|C 1.4386 0.1037 -0.0508,2-1,3-1,6-2|H -0.4768 1.8517 0.5198,4-1|H -1.2295 0.6593 1.5852,4-1|H -2.8212 1.4784 -0.1571,5-1|H -1.7593 0.8426 -1.4353,5-1',
  '1,1,2,4-tetrafluorobutane|C4H6F4|21922293|3d|14|13|F -0.1485 -0.6929 -1.1916|F -1.9062 1.1264 -0.2763|F -2.3487 -0.9068 0.3669|F 2.7588 -0.6076 0.4876|C -0.0891 -0.3019 0.1133,0-1|C 0.9199 0.8363 0.2352,4-1|C -1.4814 0.1219 0.5299,1-1,2-1,4-1|C 2.2953 0.4248 -0.2651,3-1,5-1|H 0.2266 -1.174 0.6948,4-1|H 0.9916 1.1457 1.284,5-1|H 0.5833 1.6985 -0.3515,5-1|H -1.5258 0.4588 1.5693,6-1|H 3.0049 1.252 -0.1729,7-1|H 2.2684 0.1 -1.3093,7-1',
  '1,1,2-triamino-2-methylol-propane-1,3-diol|C4H13N3O3|17938195|3d|23|22|O 1.5785 1.4778 0.5327|O -2.5812 0.819 0.4316|O -0.814 -2.1786 0.1849|N -0.4863 1.1317 -1.4055|N 2.0591 -0.3054 -0.9378|N 1.4062 -0.7601 1.2823|C -0.3195 0.1822 -0.2829,3-1|C 1.1984 0.1519 0.1543,0-1,4-1,5-1,6-1|C -1.235 0.6668 0.8731,1-1,6-1|C -0.8062 -1.1854 -0.8325,2-1,6-1|H -0.9044 1.6385 1.257,8-1|H -1.2339 -0.0441 1.706,8-1|H -0.1909 -1.5443 -1.6642,9-1|H -1.8332 -1.1076 -1.2104,9-1|H -0.1844 2.0601 -1.1112,3-1|H -1.4747 1.2172 -1.6411,3-1|H 1.8445 0.221 -1.7834,4-1|H 1.8688 -1.2829 -1.1482,4-1|H 1.1667 -1.7098 1.0018,5-1|H 2.3978 -0.7745 1.5161,5-1|H 2.5197 1.4353 0.7716,0-1|H -3.0993 1.1227 1.1964,1-1|H -1.1349 -3.0017 -0.2212,2-1',
  '1,1,2-triaminobutylamine|C4H14N4|22286863|3d|22|21|N 0.7545 1.6285 -0.0749|N -1.3568 -1.458 0.5298|N -1.9585 0.8258 0.6447|N -1.2651 -0.1142 -1.4225|C 0.439 0.2624 0.3711,0-1|C -1.0364 -0.1232 0.0215,1-1,2-1,3-1,4-1|C 1.4958 -0.7072 -0.2108,4-1|C 2.9276 -0.314 0.1411,6-1|H 0.5473 0.2488 1.4653,4-1|H 1.4176 -0.7675 -1.3024,6-1|H 1.3239 -1.7163 0.1801,6-1|H 1.6591 1.9161 0.2952,0-1|H 0.0814 2.2819 0.3219,0-1|H 3.2445 0.5918 -0.3844,7-1|H 3.0416 -0.156 1.2182,7-1|H 3.6141 -1.1143 -0.1552,7-1|H -2.3349 -1.6591 0.3257,1-1|H -0.8178 -2.1574 0.022,1-1|H -1.825 1.7531 0.2467,2-1|H -1.7518 0.904 1.6393,2-1|H -0.6936 -0.8282 -1.87,3-1|H -0.9615 0.7787 -1.8084,3-1',
  '1,1,2-triaminoethanol|C2H9N3O|22345065|3d|15|14|O 0.4272 0.0021 -1.4419|N 1.5572 -0.7697 0.4912|N 0.5281 1.3695 0.5019|N -2.0662 0.0518 0.0012|C 0.428 0.0077 -0.0155,0-1,1-1,2-1|C -0.8743 -0.6613 0.4631,3-1,4-1|H -0.9305 -1.6856 0.0733,5-1|H -0.9068 -0.7218 1.5579,5-1|H 2.4246 -0.3167 0.2075,1-1|H 1.5497 -0.7575 1.5102,1-1|H 0.4807 1.3506 1.5199,2-1|H -0.2813 1.907 0.1936,2-1|H -2.8979 -0.4731 0.2686,3-1|H -2.0654 0.0902 -1.0173,3-1|H 1.252 0.4355 -1.7189,0-1',
  '1,1,2-triaminoethylamine|C2H10N4|20537652|3d|16|15|N -1.532 -0.9485 -0.0282|N -0.5206 0.8768 -1.1653|N -0.5143 0.7998 1.2191|N 2.089 0.0617 -2.0E-4|C -0.4228 0.0022 -4.0E-4,0-1,1-1,2-1|C 0.9006 -0.7921 -0.0251,3-1,4-1|H 0.953 -1.4785 0.8304,5-1|H 0.9522 -1.4141 -0.9282,5-1|H -1.4603 -1.5814 0.7674,0-1|H -1.4621 -1.5318 -0.861,0-1|H -0.443 0.3199 -2.0155,1-1|H 0.2739 1.5154 -1.1753,1-1|H 0.2463 1.4768 1.2442,2-1|H -0.3869 0.1985 2.032,2-1|H 2.9231 -0.5241 -0.0017,3-1|H 2.1141 0.5869 0.8727,3-1',
  '1,1,2-triaminopropan-2-ol|C3H11N3O|19429828|3d|18|17|O 1.2235 -1.1766 -0.6024|N 1.2932 1.1922 -0.5502|N -1.5926 -1.167 0.0407|N -1.5514 1.2111 0.0869|C 0.6278 -0.0081 -0.0307,0-1,1-1|C -0.8752 0.018 -0.4251,2-1,3-1,4-1|C 0.8749 -0.0696 1.4807,4-1|H -0.9472 0.0222 -1.5205,5-1|H 1.9486 -0.1079 1.7028,6-1|H 0.4496 0.7904 2.0087,6-1|H 0.4499 -0.9832 1.9118,6-1|H 2.287 1.1545 -0.3265,1-1|H 0.9334 2.0207 -0.0782,1-1|H -1.1521 -2.0038 -0.3391,2-1|H -2.5439 -1.1503 -0.3239,2-1|H -2.5221 1.2028 -0.2233,3-1|H -1.1314 2.045 -0.3207,3-1|H 2.1858 -1.0904 -0.4933,0-1',
  '1,1,2-trichloro-1,2,2-trifluoro-ethane|C2Cl3F3|6428|3d|8|7|Cl -1.3937 -1.5948 -0.3825|Cl -1.411 1.2481 -1.0442|Cl 1.5275 -0.4002 -1.4827|F -1.1759 0.3001 1.315|F 1.2074 1.255 0.4482|F 1.2194 -0.8393 1.0239|C -0.7491 0.0088 0.0524,0-1,1-1,3-1|C 0.7754 0.0223 0.0699,2-1,4-1,5-1,6-1',
  '1,1,2-trichloro-1,2,3,3-tetrafluoro-propane|C3HCl3F4|18987861|3d|11|10|Cl 0.3535 2.1653 0.2179|Cl -1.7092 0.0195 1.7424|Cl -1.4147 -1.7684 -0.5259|F 0.51 0.3082 -1.5275|F -2.0441 0.6928 -0.7056|F 1.3859 -1.6254 0.1595|F 2.5453 0.2042 0.2421|C 0.2376 0.4172 -0.1918,0-1,3-1|C -1.1996 -0.0832 0.0332,1-1,2-1,4-1,7-1|C 1.3354 -0.3302 0.5557,5-1,6-1,7-1|H 1.2205 -0.3015 1.6426,9-1',
  '1,1,2-trichloro-1,2-difluoro-ethane|C2HCl3F2|92756|3d|8|7|Cl -1.1806 1.6784 -0.485|Cl -1.7531 -1.1653 -0.4033|Cl 2.0259 0.9611 -0.0255|F -0.4933 0.1065 1.4261|F 1.189 -1.4484 -0.0646|C -0.5793 0.0941 0.068,0-1,1-1,3-1|C 0.7915 -0.2263 -0.5156,2-1,4-1,5-1|H 0.777 -0.2612 -1.6096,6-1',
  '1,1,2-trichloro-1,3,3,3-tetrafluoro-propane|C3HCl3F4|2782428|3d|11|10|Cl -0.1661 -2.2307 -0.2532|Cl 1.5223 -0.0632 1.6841|Cl 1.541 1.7832 -0.5558|F 2.288 -0.6469 -0.6869|F -2.4427 -0.3641 -0.4655|F -1.3344 0.1792 1.3306|F -1.3461 1.5163 -0.3781|C -0.0561 -0.4599 -0.5742,0-1|C 1.3008 0.0755 -0.0815,1-1,2-1,3-1,7-1|C -1.3066 0.2106 -0.0194,4-1,5-1,6-1,7-1|H -0.0811 -0.3849 -1.6671,7-1',
  '1,1,2-trichloro-1,4,4,4-tetrafluoro-butane|C4H3Cl3F4|19377179|3d|14|13|Cl -0.4222 -2.1071 -0.1863|Cl -2.4395 -0.0864 1.6285|Cl -2.0704 1.9232 -0.4377|F -2.7524 -0.491 -0.883|F 2.9423 0.7025 0.8887|F 2.1417 0.8154 -1.1309|F 2.3416 -1.1214 -0.1516|C -0.4688 -0.3098 -0.3168,0-1|C 0.6089 0.317 0.5877,7-1|C -1.9053 0.1831 -0.0536,1-1,2-1,3-1,7-1|C 2.0242 0.1746 0.0549,4-1,5-1,6-1,8-1|H -0.2281 -0.1061 -1.3666,7-1|H 0.4231 1.3892 0.7116,8-1|H 0.5646 -0.1204 1.5923,8-1',
  '1,1,2-trichloro-1-fluoro-ethane|C2H2Cl3F|69937|3d|8|7|Cl -1.9407 -0.7539 -0.4689|Cl -0.4407 1.7277 -0.3356|Cl 2.3359 -0.086 -0.0583|F -0.3092 -0.1542 1.409|C -0.4072 -0.0090 0.0597,0-1,1-1,3-1|C 0.7618 -0.7246 -0.606,2-1,4-1|H 0.7306 -0.635 -1.6968,5-1|H 0.7611 -1.7875 -0.3447,5-1',
  '1,1,2-trichloro-1-fluoro-propane|C3H4Cl3F|150251|3d|11|10|Cl -2.0049 -0.9913 0.1606|Cl 1.8355 1.066 0.499|Cl 0.7685 -0.5336 -1.6771|F 0.8883 -1.2867 0.7697|C -0.8047 0.3188 0.4463,0-1|C 0.6055 -0.1567 0.0604,1-1,2-1,3-1,4-1|C -1.2882 1.5834 -0.259,4-1|H -0.8337 0.4866 1.5289,4-1|H -0.6243 2.4307 -0.0629,6-1|H -2.284 1.8678 0.0999,6-1|H -1.3554 1.4502 -1.3437,6-1',
  '1,1,2-trichloro-2-fluoro-ethane|C2H2Cl3F|9666|3d|8|7|Cl -2.1319 0.3975 -0.4946|Cl 0.7419 1.6588 0.5942|Cl 2.0565 -0.7528 -0.3424|F -0.6271 -1.0247 1.0197|C -0.6458 -0.5522 -0.2551,0-1,3-1|C 0.6064 0.2734 -0.5219,1-1,2-1,4-1|H -0.7016 -1.4134 -0.9281,4-1|H 0.6102 0.6674 -1.5425,5-1',
  '1,1,2-trichloro-2-fluoro-ethylene|C2Cl3F|71084|3d|6|5|Cl 1.1596 1.7781 2.0E-4|Cl 1.8558 -1.0814 3.0E-4|Cl -1.9706 0.9192 2.0E-4|F -0.996 -1.5323 1.0E-4|C 0.6217 0.1348 -5.0E-4,0-1,1-1|C -0.6704 -0.2184 -3.0E-4,2-1,3-1,4-2',
  '1,1,2-trichloro-2-fluoro-propane|C3H4Cl3F|19782783|3d|11|10|Cl 1.6878 1.2619 0.4246|Cl -1.8758 -1.2647 0.0807|Cl -1.5304 1.5991 -0.0535|F 0.5645 -0.1608 -1.3939|C 0.6307 -0.1165 -0.0329,0-1,3-1|C -0.7841 0.0797 0.5328,1-1,2-1,4-1|C 1.3072 -1.3986 0.4423,4-1|H -0.769 0.1268 1.6261,5-1|H 2.3232 -1.4742 0.0382,6-1|H 1.3639 -1.4469 1.5348,6-1|H 0.7765 -2.2859 0.083,6-1',
  '1,1,2-trichloro-2-methyl-propane|C4H7Cl3|520441|3d|14|13|Cl 1.6431 -1.2937 0.5021|Cl -1.5777 -1.5931 -0.0713|Cl -1.8986 1.2789 0.0706|C 0.6346 0.117 -0.0286,0-1|C -0.81 -0.0777 0.5024,1-1,2-1,3-1|C 0.7238 0.1996 -1.5592,3-1|C 1.2847 1.369 0.5839,3-1|H -0.8084 -0.1308 1.5959,4-1|H 0.1662 1.0573 -1.9499,5-1|H 0.3323 -0.7009 -2.0437,5-1|H 1.7633 0.3181 -1.8882,5-1|H 2.3391 1.4542 0.2948,6-1|H 0.7885 2.2868 0.2512,6-1|H 1.2415 1.345 1.6789,6-1',
  '1,1,2-trichloro-3,3,3-trifluoro-prop-1-ene|C3Cl3F3|67938|3d|9|8|Cl 0.1605 -2.209 -7.0E-4|Cl 2.9135 -0.6076 3.0E-4|Cl 1.4831 1.9363 -6.0E-4|F -2.1799 -0.7959 -5.0E-4|F -1.3902 0.9061 1.0904|F -1.3899 0.9075 -1.0895|C -1.1804 0.1208 0,3-1,4-1,5-1|C 0.2042 -0.4577 0,0-1,6-1|C 1.3791 0.1995 3.0E-4,1-1,2-1,7-2',
  '1,1,2-trichloro-3,3-difluoro-prop-1-ene|C3HCl3F2|13331604|3d|9|8|Cl 0.3159 -1.9943 0|Cl -2.6536 -0.8578 -2.0E-4|Cl -1.6435 1.8889 2.0E-4|F 2.011 0.2549 1.0888|F 2.011 0.2556 -1.0888|C 1.2441 0.5402 0,3-1,4-1|C -0.0124 -0.2796 -1.0E-4,0-1,5-1|C -1.2725 0.192 1.0E-4,1-1,2-1,6-2|H 1.0702 1.6178 4.0E-4,5-1',
  '1,1,2-trichloro-4,4,4-trifluoro-but-1-ene|C4H2Cl3F3|19377178|3d|12|11|Cl 0.9372 -2.224 -0.2065|Cl 3.2404 -0.1981 0.6064|Cl 1.6231 2.07 -0.2936|F -2.85 0.3616 -0.5017|F -1.3618 1.143 0.8847|F -1.8208 -0.9931 0.8583|C -0.5928 -0.1137 -0.9763|C -1.6582 0.0988 0.0819,3-1,4-1,5-1,6-1|C 0.746 -0.4974 -0.3907,0-1,6-1|C 1.7369 0.3528 -0.0625,1-1,2-1,8-2|H -0.506 0.7958 -1.5814,6-1|H -0.9301 -0.8872 -1.6775,6-1',
  '1,1,2-trichlorobut-1-en-3-yne|C4HCl3|178539|3d|8|7|Cl -0.0801 -2.1868 2.0E-4|Cl 2.5458 -0.3318 -2.0E-4|Cl 0.8473 2.0584 3.0E-4|C -0.1617 -0.4513 0,0-1|C 0.9377 0.3223 -2.0E-4,1-1,2-1,3-2|C -1.4855 0.0755 1.0E-4,3-1|C -2.6035 0.5137 -2.0E-4,5-3|H -3.5949 0.9026 -5.0E-4,6-1',
  '1,1,2-trichlorobut-1-ene|C4H5Cl3|206103|3d|12|11|Cl 0.3211 -2.1286 -0.0563|Cl -2.4149 -0.5702 0.347|Cl -1.0777 1.9892 -0.1384|C 1.5487 0.2398 -0.5659|C 2.3444 0.602 0.6809,3-1|C 0.2198 -0.3933 -0.2278,0-1,3-1|C -0.9413 0.2611 -0.0395,1-1,2-1,5-2|H 2.1425 -0.4341 -1.196,3-1|H 1.4028 1.1417 -1.1718,3-1|H 2.5659 -0.285 1.2836,4-1|H 1.8002 1.3142 1.3097,4-1|H 3.2967 1.0623 0.3983,4-1',
  '1,1,2-trichlorobuta-1,3-diene|C4H3Cl3|17847|3d|10|9|Cl 0.6273 1.9339 -1.0E-4|Cl -2.3742 0.9504 6.0E-4|Cl -1.5308 -1.8434 -7.0E-4|C 0.2489 0.2208 -0.0018,0-1|C 1.3841 -0.6992 0.0017,3-1|C -1.0432 -0.1731 7.0E-4,1-1,2-1,3-2|C 2.6879 -0.3893 -3.0E-4,4-2|H 1.1596 -1.763 0.0066,4-1|H 3.4294 -1.1824 0.0029,6-1|H 3.062 0.6273 -0.0053,6-1',
  '1,1,2-trichlorobutane|C4H7Cl3|19865249|3d|14|13|Cl -0.37 1.4154 1.0708|Cl 2.4059 0.8363 -0.6033|Cl 1.4325 -1.482 0.8709|C -0.2903 0.3247 -0.3554,0-1|C -1.4444 -0.692 -0.3131,3-1|C 1.0846 -0.3599 -0.4722,1-1,2-1,3-1|C -2.8183 -0.0425 -0.1976,4-1|H -0.4343 0.9744 -1.227,3-1|H -1.3317 -1.3867 0.5267,4-1|H -1.4179 -1.2956 -1.2286,4-1|H 1.118 -0.9562 -1.3891,5-1|H -2.9629 0.7146 -0.9748,6-1|H -3.5982 -0.8016 -0.3199,6-1|H -2.9729 0.4244 0.7793,6-1',
  '1,1,2-trichloroethane|C2H3Cl3|6574|3d|8|7|Cl -1.1028 -1.4607 -0.3601|Cl -1.1031 1.4606 -0.3602|Cl 1.9144 1.0E-4 -0.6351|C -0.6027 0 0.5282,0-1,1-1|C 0.8942 1.0E-4 0.8272,2-1,3-1|H -1.159 0 1.4701,3-1|H 1.1696 0.8834 1.4127,4-1|H 1.1698 -0.8831 1.4128,4-1',
  '1,1,2-trichloroethylene|C2HCl3|6575|3d|6|5|Cl -2.0627 0.7061 0|Cl -0.3464 -1.6917 1.0E-4|Cl 2.2432 0.1743 0|C -0.4721 0.0342 -2.0E-4,0-1,1-1|C 0.6379 0.7771 1.0E-4,2-1,3-2|H 0.6252 1.86 3.0E-4,4-1',
  '1,1,2-trichloroprop-1-ene|C3H3Cl3|30616|3d|9|8|Cl 1.7852 -1.1987 0|Cl -1.3835 -1.6302 0|Cl -1.7898 1.2684 0|C 1.3809 1.4665 0|C 0.6693 0.144 0,0-1,3-1|C -0.6621 -0.05 0,1-1,2-1,4-2|H 0.7054 2.3256 0,3-1|H 2.0161 1.5562 -0.888,3-1|H 2.0162 1.5562 0.888,3-1',
  '1,1,2-trichloropropane|C3H5Cl3|11733|3d|11|10|Cl -2.0697 0.6125 0.5479|Cl 0.8496 1.5723 -0.7749|Cl 2.064 -0.7798 0.4256|C -0.6618 -0.4813 0.3247,0-1|C 0.6474 0.3092 0.4706,1-1,2-1,3-1|C -0.8294 -1.2329 -0.9939,3-1|H -0.728 -1.2068 1.1437,3-1|H 0.678 0.8145 1.4409,4-1|H -1.7717 -1.7929 -1.0007,5-1|H -0.8428 -0.5567 -1.8548,5-1|H -0.0253 -1.959 -1.1469,5-1',
  '1,1,2-trifluoro-2-methyl-propane|C4H7F3|19708468|3d|14|13|F 0.5735 0.0413 -1.3671|F -1.4946 -1.0875 0.0072|F -1.4946 1.0876 -0.0111|C 0.5961 0 -0.0022,0-1|C -0.8447 0.0041 0.4829,1-1,2-1,3-1|C 1.3482 1.2331 0.4829,3-1|C 1.316 -1.2786 0.4075,3-1|H -0.9264 0.0112 1.5738,4-1|H 0.8606 2.1478 0.1293,5-1|H 2.3674 1.2457 0.0819,5-1|H 1.4039 1.2684 1.5756,5-1|H 0.8113 -2.158 -0.0066,6-1|H 1.3631 -1.3843 1.4961,6-1|H 2.3377 -1.2892 0.0125,6-1',
  '1,1,2-trifluorobut-1-ene|C4H5F3|2777074|3d|12|11|F 0.0528 -1.7796 -0.0228|F -2.1211 -0.298 0.3396|F -0.9045 1.6303 -0.1571|C 1.4777 0.1236 -0.5879|C 2.3072 0.4747 0.6374,3-1|C 0.1448 -0.4411 -0.2019,0-1,3-1|C -0.9569 0.29 -0.0073,1-1,2-1,5-2|H 2.0119 -0.6121 -1.1996,3-1|H 1.3506 1.0168 -1.2109,3-1|H 2.4762 -0.4055 1.2668,4-1|H 1.814 1.2401 1.2462,4-1|H 3.2838 0.8643 0.3326,4-1',
  '1,1,2-trifluorobuta-1,3-diene|C4H3F3|109645|3d|10|9|F -0.4317 -1.5661 2.0E-4|F 2.0771 -0.7376 0|F 1.3871 1.4908 1.0E-4|C -0.1888 -0.2356 -2.0E-4,0-1|C -1.3285 0.6478 1.0E-4,3-1|C 1.0826 0.1753 -1.0E-4,1-1,2-1,3-2|C -2.5979 0.2253 0,4-2|H -1.1385 1.7178 5.0E-4,4-1|H -3.412 0.9426 2.0E-4,6-1|H -2.8556 -0.8284 -4.0E-4,6-1',
  '1,1,2-trifluorobutane|C4H7F3|21655895|3d|14|13|F 0.2379 1.1191 0.7951|F -1.3572 -1.0529 0.7252|F -2.0885 0.6057 -0.4825|C 0.2336 0.3315 -0.3181,0-1|C 1.3708 -0.6769 -0.2005,3-1|C -1.12 -0.3406 -0.4034,1-1,2-1,3-1|C 2.7234 0.0142 -0.1158,4-1|H 0.3781 0.9913 -1.1797,3-1|H 1.363 -1.3548 -1.0614,4-1|H 1.2365 -1.2838 0.7024,4-1|H -1.207 -1.005 -1.2675,5-1|H 2.7781 0.6682 0.7603,6-1|H 3.5234 -0.7284 -0.0344,6-1|H 2.9109 0.6189 -1.0087,6-1',
  '1,1,2-trifluoroethane|C2H3F3|9890|3d|8|7|F 0.9337 -1.0899 0.2723|F 0.9336 1.0898 0.2726|F -1.5244 -2.0E-4 0.5604|C 0.5742 2.0E-4 -0.448,0-1,1-1|C -0.917 1.0E-4 -0.6573,2-1,3-1|H 1.1259 3.0E-4 -1.3916,3-1|H -1.2447 0.8955 -1.1913,4-1|H -1.2447 -0.8951 -1.1916,4-1',
  '1,1,2-trifluoroethylene|C2HF3|9665|3d|6|5|F -1.6268 0.684 -1.0E-4|F -0.4748 -1.3488 -2.0E-4|F 1.8731 0.0101 1.0E-4|C -0.4641 0 5.0E-4,0-1,1-1|C 0.6926 0.6547 -4.0E-4,2-1,3-2|H 0.8235 1.7258 -7.0E-4,4-1',
  '1,1,2-trifluoroprop-1-ene|C3H3F3|14310966|3d|9|8|F -1.1501 1.3253 2.0E-4|F 1.4697 1.0306 -1.0E-4|F 1.25 -1.2925 1.0E-4|C -1.6095 -1.0664 -1.0E-4|C -0.6447 0.0702 -1.0E-4,0-1,3-1|C 0.6845 -0.0672 0,1-1,2-1,4-2|H -1.1091 -2.0396 2.0E-4,3-1|H -2.248 -1.0119 -0.8869,3-1|H -2.2481 -1.0116 0.8868,3-1',
  '1,1,2-trifluoropropane|C3H5F3|10486802|3d|11|10|F 0.7368 -1.1223 -0.7342|F -1.6629 -0.6005 0.4078|F -0.8588 1.0553 -0.7561|C 0.6646 -0.334 0.3756,0-1|C -0.6884 0.3423 0.3839,1-1,2-1,3-1|C 1.8086 0.6592 0.3231,3-1|H 0.764 -0.9918 1.2444,3-1|H -0.8219 1.0073 1.2417,4-1|H 1.8036 1.3193 1.1955,5-1|H 2.7657 0.1288 0.2912,5-1|H 1.753 1.2716 -0.5828,5-1',
  '1,1,2-trimethoxyguanidine|C4H11N3O3|21951708|3d|21|20|O 0.3834 1.2104 0.9791|O 2.0272 -0.1791 -0.0769|O -1.7922 0.3772 -0.3456|N 0.6846 0.116 0.1661,0-1,1-1|N 0.4927 -2.1418 0.7152|N -1.4408 -0.9182 0.0614,2-1|C -0.1519 -0.9935 0.2983,3-1,4-1,5-2|C 0.7962 2.3777 0.2784,0-1|C 2.1916 -0.2477 -1.4894,1-1|C -3.1908 0.399 -0.5865,2-1|H 0.4504 3.2494 0.8412,7-1|H 0.3492 2.4175 -0.7207,7-1|H 1.8876 2.4268 0.2128,7-1|H 3.2504 -0.424 -1.6987,8-1|H 1.9004 0.6947 -1.9643,8-1|H 1.6164 -1.0777 -1.9123,8-1|H -0.016 -3.0083 0.8526,4-1|H 1.4912 -2.1497 0.8922,4-1|H -3.4716 1.4065 -0.9043,9-1|H -3.7385 0.1537 0.3287,9-1|H -3.451 -0.3058 -1.3823,9-1',
  '1,1,2-trimethylguanidine|C4H11N3|141619|3d|18|17|N -1.0664 0.1177 0.021|N 1.2125 0.6881 -0.1774|N 0.5655 -1.5454 0.3367|C 0.3002 -0.218 0.0513,0-1,1-2,2-1|C -2.1214 -0.8179 -0.3624,0-1|C -1.5007 1.4934 0.2623,0-1|C 2.6103 0.2821 -0.1315,1-1|H -2.4504 -1.3896 0.5108,4-1|H -1.7667 -1.5138 -1.1299,4-1|H -2.989 -0.294 -0.778,4-1|H -1.473 2.0643 -0.671,5-1|H -0.8548 1.9862 0.9968,5-1|H -2.5212 1.521 0.6592,5-1|H 1.5105 -1.9092 0.3817,2-1|H -0.1777 -2.198 0.5596,2-1|H 2.8345 -0.4737 -0.8912,6-1|H 2.8888 -0.0891 0.8602,6-1|H 3.2395 1.1526 -0.3422,6-1',
  '1,1,2-trimethylhydrazine|C3H10N2|43369|3d|15|14|N -0.4394 0.0108 -0.3427|N 0.6684 -0.6933 0.2587,0-1|C -1.6638 -0.6929 0.0365,0-1|C -0.4715 1.3906 0.1487,0-1|C 1.9063 -0.0152 -0.1011,1-1|H 0.5733 -0.7122 1.2741,1-1|H -1.6432 -1.7281 -0.3245,2-1|H -2.5359 -0.219 -0.4284,2-1|H -1.8229 -0.7105 1.1217,2-1|H -0.4204 1.4552 1.2425,3-1|H -1.4023 1.8788 -0.1662,3-1|H 0.3274 2.0018 -0.2847,3-1|H 2.745 -0.6783 0.1382,4-1|H 2.0716 0.9055 0.4681,4-1|H 1.9694 0.1964 -1.1747,4-1',
  '1,1,2-trimethylisourea|C4H10N2O|12074440|3d|17|16|O -1.2126 -0.5996 0.195|N 1.0329 -0.1621 -0.0571|N -0.5254 1.6346 0.1398|C 2.1983 0.7065 -0.1807,1-1|C 1.3037 -1.59 0.0781,1-1|C -0.2469 0.3673 0.0946,0-1,1-1,2-2|C -2.5501 -0.3567 -0.2697,0-1|H 2.5626 0.9872 0.8125,3-1|H 1.9572 1.6192 -0.7358,3-1|H 3.0108 0.2108 -0.7226,3-1|H 1.0289 -1.9336 1.0807,4-1|H 2.3622 -1.8249 -0.0757,4-1|H 0.7299 -2.1586 -0.661,4-1|H -3.1392 0.08 0.5408,6-1|H -2.9895 -1.3168 -0.5523,6-1|H -2.5484 0.3 -1.1448,6-1|H -1.5301 1.7756 0.2751,2-1',
  '1,1,2-trimethylolguanidine|C4H11N3O3|21836100|3d|21|20|O 1.8762 2.2008 -0.3885|O 1.7756 -2.1876 0.4249|O -3.2763 -0.4286 0.4735|N 1.0068 0.0393 0.0818|N -1.2056 0.8569 0.09|N -0.7301 -1.3378 -0.6997|C 1.5335 1.2858 0.6441,0-1,3-1|C 2.0145 -0.9651 -0.2594,1-1,3-1|C -0.37 -0.1117 -0.1714,3-1,4-2,5-1|C -2.6246 0.648 -0.1952,2-1,4-1|H 2.4279 1.0938 1.2474,6-1|H 0.8045 1.7637 1.3075,6-1|H 1.9992 -1.1542 -1.3385,7-1|H 3.025 -0.63 -0.0012,7-1|H -1.6952 -1.5597 -0.9179,5-1|H -0.0569 -2.0782 -0.8589,5-1|H -3.154 1.5633 0.09,9-1|H -2.7735 0.5256 -1.2747,9-1|H 2.2217 3.0011 0.0424,0-1|H 2.4631 -2.8134 0.14,1-1|H -4.2064 -0.4194 0.1899,2-1',
  '1,1,3,3-tetrachloro-1,2,2,3-tetrafluoro-propane|C3Cl4F4|13594930|3d|11|10|Cl -2.6981 -0.886 -0.2002|Cl -1.562 1.2734 1.3593|Cl 2.6983 -0.8861 0.1997|Cl 1.5617 1.2739 -1.359|F -0.055 -1.3757 1.0873|F 0.0551 -1.3757 -1.0873|F -1.3167 1.0242 -1.1788|F 1.3167 1.0241 1.179|C 1.0E-4 -0.5511 1.0E-4,4-1,5-1|C -1.3117 0.2395 -0.0693,0-1,1-1,6-1,8-1|C 1.3117 0.2395 0.0694,2-1,3-1,7-1,8-1',
  '1,1,3,3-tetrachloro-1,2,2-trifluoro-propane|C3HCl4F3|3036567|3d|11|10|Cl 2.4788 -0.7793 -0.6875|Cl 1.6357 0.5671 1.7405|Cl -1.6595 1.8413 -0.3681|Cl -2.8429 -0.7126 0.3175|F -0.0819 -1.6582 0.5727|F -0.379 -0.7523 -1.3856|F 1.1768 1.4153 -0.6331|C -0.1578 -0.4572 -0.0726,4-1,5-1|C 1.2024 0.2373 0.0437,0-1,1-1,6-1,7-1|C -1.3727 0.2986 0.4724,2-1,3-1,7-1|H -1.2635 0.5099 1.539,9-1',
  '1,1,3,3-tetrachloro-1,3-difluoro-propane|C3H2Cl4F2|23237200|3d|11|10|Cl -2.691 -0.1901 -1.1952|Cl -1.5577 1.3703 0.9686|Cl 1.558 -1.3751 0.9616|Cl 2.6908 0.1963 -1.1943|F -1.3192 -1.1702 0.7202|F 1.3193 1.1664 0.7262|C 0 0.0021 -0.8633|C -1.3107 -0.0589 -0.062,0-1,1-1,4-1,6-1|C 1.3106 0.0591 -0.0619,2-1,3-1,5-1,6-1|H -0.042 0.8852 -1.5163,6-1|H 0.0419 -0.8776 -1.5207,6-1',
  '1,1,3,3-tetrachloro-1-fluoro-butane|C4H5Cl4F|22027032|3d|14|13|Cl -1.3897 -0.4402 -1.6183|Cl -1.8188 1.613 0.3976|Cl 2.7344 -0.6393 0.9537|Cl 1.5393 1.6915 -0.2641|F 1.3548 -0.6885 -1.1901|C 0.0329 -0.4203 0.7619|C -1.3519 -0.1002 0.1402,0-1,1-1,5-1|C 1.3253 -0.0501 0.0099,2-1,3-1,4-1,5-1|C -2.4263 -0.966 0.8092,6-1|H 0.0683 -1.5125 0.8918,5-1|H 0.0672 -0.0022 1.778,5-1|H -3.4259 -0.7543 0.4109,8-1|H -2.4571 -0.7925 1.8913,8-1|H -2.232 -2.0339 0.6547,8-1',
  '1,1,3,3-tetrachloro-1-fluoro-propane|C3H3Cl4F|2776557|3d|11|10|Cl -2.4616 -0.8837 0.8769|Cl -1.5303 0.0566 -1.7065|Cl 2.8718 -1.1015 0.029|Cl 1.7274 1.5506 0.2822|F -1.0901 1.2401 0.5254|C 0.189 -0.7415 0.2926|C -1.1424 -0.0238 0.0293,0-1,1-1,4-1,5-1|C 1.4361 -0.0967 -0.329,2-1,3-1,5-1|H 0.3405 -0.798 1.3799,5-1|H 0.1127 -1.7776 -0.0656,5-1|H 1.3562 -0.0377 -1.4173,7-1',
  '1,1,3,3-tetrachloro-2,2-difluoro-propane|C3H2Cl4F2|15084881|3d|11|10|Cl 2.6245 -0.63 0.6755|Cl 1.733 1.4958 -1.0879|Cl -2.6243 -0.63 -0.6758|Cl -1.7334 1.4955 1.0882|F -0.2377 -1.1622 1.0632|F 0.2379 -1.1617 -1.0634|C 0 -0.3422 1.0E-4,4-1,5-1|C 1.2656 0.4674 0.2888,0-1,1-1,6-1|C -1.2656 0.4674 -0.2886,2-1,3-1,6-1|H 1.138 1.1098 1.1636,7-1|H -1.1379 1.11 -1.1632,8-1',
  '1,1,3,3-tetrachloro-2,3-difluoro-prop-1-ene|C3Cl4F2|601752|3d|9|8|Cl -2.0368 0.3499 1.4559|Cl -2.036 0.3488 -1.4567|Cl 2.8681 0.783 -1.0E-4|Cl 1.6242 -1.8732 2.0E-4|F -1.1245 -1.537 6.0E-4|F 0.2293 1.8136 0|C -1.1501 -0.1778 0,0-1,1-1,4-1|C 0.215 0.4533 -1.0E-4,5-1,6-1|C 1.4106 -0.1607 2.0E-4,2-1,3-1,7-2',
  '1,1,3,3-tetrachloro-2-methyl-prop-1-ene|C4H4Cl4|22598562|3d|12|11|Cl -2.1625 -0.1617 -1.472|Cl -2.1892 -0.2238 1.454|Cl 1.5812 -1.9058 -0.0168|Cl 2.7572 0.7624 0.0065|C 0.0656 0.3531 0.0068|C -1.2005 -0.4888 -0.0064,0-1,1-1,4-1|C -0.1564 1.8549 0.0245,4-1|C 1.3045 -0.1902 0.0035,2-1,3-1,4-2|H -1.0047 -1.5608 -0.0274,5-1|H -0.6531 2.1829 -0.8939,6-1|H -0.779 2.1474 0.8755,6-1|H 0.761 2.4421 0.1076,6-1',
  '1,1,3,3-tetrachloro-2-methyl-propane|C4H6Cl4|574089|3d|14|13|Cl 2.7671 0.8044 -0.0078|Cl 1.6396 -1.8042 -0.4923|Cl -2.627 0.2142 -1.0769|Cl -1.6889 -0.8155 1.4802|C 0.0276 0.4543 -0.3104|C 1.3128 -0.2106 0.2541,0-1,1-1,4-1|C -1.2191 -0.4663 -0.2057,2-1,3-1,4-1|C -0.2121 1.8237 0.3588,4-1|H 0.1959 0.6453 -1.3803,4-1|H 1.2336 -0.3713 1.333,5-1|H -1.037 -1.4306 -0.6839,6-1|H -0.2499 1.7376 1.4497,7-1|H 0.5855 2.5311 0.1109,7-1|H -1.1448 2.2863 0.0236,7-1',
  '1,1,3,3-tetrachloro-3-fluoro-prop-1-ene|C3HCl4F|5324887|3d|9|8|Cl 2.0162 -0.5367 1.4544|Cl 2.0166 -0.5279 -1.4574|Cl -2.9275 -1.0178 -0.0019|Cl -1.592 1.6001 0.0019|F 1.0516 1.3301 0.0039|C 1.1166 -0.0279 1.0E-4,0-1,1-1,4-1|C -0.2314 -0.691 -0.0015,5-1|C -1.4502 -0.1289 3.0E-4,2-1,3-1,6-2|H -0.2001 -1.7822 -0.0037,6-1',
  '1,1,3,3-tetrachloroallene|C3Cl4|29150|3d|7|6|Cl -2.1132 -1.4946 -0.0142|Cl -2.1127 1.4948 0.0137|Cl 2.1133 -1.4945 0.0093|Cl 2.1125 1.4948 -0.0186|C -1.2949 -2.0E-4 -0.0040,0-1,1-1|C 1.295 1.0E-4 0.0105,2-1,3-1|C 0 -3.0E-4 0.0032,4-2,5-2',
  '1,1,3,3-tetrachlorobut-1-ene|C4H4Cl4|22598565|2d|12|11|Cl 2.0 -0.433|Cl 2.366 0.933|Cl 5.4641 0.567|Cl 4.5981 -0.933|C 2.866 0.067,0-1,1-1|C 3.366 -0.799,4-1|C 3.732 0.567,4-1|C 4.5981 0.067,2-1,3-1,6-2|H 2.8291 -1.109,5-1|H 3.676 -1.336,5-1|H 3.903 -0.489,5-1|H 3.732 1.187,6-1',
  '1,1,3,3-tetrachlorobutane|C4H6Cl4|642174|3d|14|13|Cl 1.3598 1.5859 0.5322|Cl 1.5117 -0.2932 -1.6824|Cl -1.7119 1.6044 -0.0597|Cl -2.9191 -1.0046 0.212|C -0.2243 -0.6928 0.4218|C 1.179 -0.1364 0.0741,0-1,1-1,4-1|C -1.4461 -0.1352 -0.3283,2-1,3-1,4-1|C 2.2509 -0.9282 0.8303,5-1|H -0.386 -0.5707 1.5027,4-1|H -0.2028 -1.779 0.2505,4-1|H -1.3635 -0.298 -1.4057,6-1|H 2.1069 -0.8546 1.9146,7-1|H 3.2605 -0.5646 0.6047,7-1|H 2.2183 -1.9923 0.5683,7-1',
  '1,1,3,3-tetrachloroprop-1-ene|C3H2Cl4|5324889|3d|9|8|Cl -2.1828 0.1788 -1.4526|Cl -2.1816 0.0885 1.4614|Cl 2.6379 1.1103 0.0333|Cl 1.6424 -1.6605 -0.05|C -1.2402 -0.2633 -0.0084,0-1,1-1|C 0.0378 0.5186 0.0158,4-1|C 1.2864 0.0276 6.0E-4,2-1,3-1,5-2|H -1.0907 -1.344 -0.0419,4-1|H -0.0816 1.6024 0.0487,5-1',
  '1,1,3,3-tetrachloropropane|C3H4Cl4|10954145|3d|11|10|Cl 2.6395 0.9601 0.5951|Cl 1.6812 -1.1707 -1.1297|Cl -1.681 -1.1707 1.1298|Cl -2.6397 0.96 -0.595|C 0 0.6891 0|C 1.2674 -0.1339 0.2592,0-1,1-1,4-1|C -1.2674 -0.1339 -0.2593,2-1,3-1,4-1|H 0.173 1.3499 -0.8612,4-1|H -0.173 1.3499 0.861,4-1|H 1.1591 -0.7793 1.1343,5-1|H -1.1591 -0.7793 -1.1344,6-1',
  '1,1,3,3-tetrafluoro-2-methyl-prop-1-ene|C4H4F4|23233337|3d|12|11|F -1.3893 -1.3559 0.2524|F -2.1345 0.4835 -0.6301|F 0.9913 -1.62 -0.0965|F 2.3831 0.2414 -0.1971|C 0.0871 0.5182 0.1571|C -1.3097 -9.0E-4 0.3374,0-1,1-1,4-1|C 0.2251 2.013 0.2209,4-1|C 1.147 -0.2793 -0.044,2-1,3-1,4-2|H -1.714 0.2953 1.3099,5-1|H -0.3723 2.4833 -0.567,6-1|H -0.1241 2.3845 1.1899,6-1|H 1.261 2.3433 0.0932,6-1',
  '1,1,3,3-tetrafluoro-2-methyl-propane|C4H6F4|21922259|3d|14|13|F 2.3583 -0.5399 -0.3516|F 1.3381 1.2171 0.4319|F -2.3584 -0.5398 -0.3518|F -1.3379 1.2171 0.4322|C 0 -0.6028 -0.2812|C 1.2546 0.2351 -0.4989,0-1,1-1,4-1|C -1.2545 0.2351 -0.499,2-1,3-1,4-1|C -2.0E-4 -1.2218 1.1183,4-1|H 1.0E-4 -1.4296 -1.0017,4-1|H 1.2823 0.6908 -1.4928,5-1|H -1.2822 0.6911 -1.4929,6-1|H -3.0E-4 -0.4522 1.8976,7-1|H 0.8836 -1.8514 1.2656,7-1|H -0.8842 -1.8513 1.2654,7-1',
  '1,1,3,3-tetrafluoroallene|C3F4|136312|3d|7|6|F 1.9724 1.1679 -1.0E-4|F 1.9716 -1.1683 -6.0E-4|F -1.9721 1.1679 -6.0E-4|F -1.9718 -1.1681 -1.0E-4|C 1.2967 0 6.0E-4,0-1,1-1|C -1.2967 1.0E-4 3.0E-4,2-1,3-1|C 0 4.0E-4 5.0E-4,4-2,5-2',
  '1,1,3,3-tetrafluorobut-1-ene|C4H4F4|18671007|3d|12|11|F -1.7578 0.3807 -1.1726|F -1.0024 -1.2876 -0.0041|F 2.5844 0.7863 -0.0103|F 1.4845 -1.2678 0.0926|C -1.0841 0.0714 -0.0301,0-1,1-1|C -1.9243 0.5181 1.1519,4-1|C 0.2644 0.7207 -0.0402,4-1|C 1.4353 0.0782 0.0128,2-1,3-1,6-2|H -2.9054 0.0327 1.1163,5-1|H -1.4542 0.2417 2.1013,5-1|H -2.0919 1.6 1.1374,5-1|H 0.2812 1.8059 -0.1089,6-1',
  '1,1,3,3-tetrafluorobutane|C4H6F4|21922263|3d|14|13|F 1.0365 1.2422 0.4061|F 1.2479 -0.0296 -1.3506|F -1.5405 1.1689 0.1709|F -2.5339 -0.7638 0.0903|C -0.2035 -0.7618 0.3534|C 1.0938 -0.0506 -0.0023,0-1,1-1,4-1|C -1.4111 -0.101 -0.2857,2-1,3-1,4-1|C 2.3109 -0.7043 0.6178,5-1|H -0.3396 -0.7534 1.4411,4-1|H -0.166 -1.8095 0.0346,4-1|H -1.3597 -0.0843 -1.3778,6-1|H 3.2152 -0.1574 0.332,7-1|H 2.4248 -1.736 0.2715,7-1|H 2.2504 -0.6957 1.7104,7-1',
  '1,1,3,3-tetrafluoroprop-1-ene|C3H2F4|21731865|3d|9|8|F -1.3401 1.1558 0.1274|F -2.127 -0.7691 -0.5066|F 2.3716 -0.6908 -0.0651|F 1.1296 1.2764 -0.2337|C -1.2963 -0.1766 0.3921,0-1,1-1|C 0.0783 -0.7438 0.2883,4-1|C 1.184 -0.0518 -0.0024,2-1,3-1,5-2|H -1.7067 -0.3377 1.3928,4-1|H 0.1736 -1.8117 0.467,5-1',
  '1,1,3,3-tetrafluoropropane|C3H4F4|10154032|3d|11|10|F 2.3426 0.7237 0.154|F 1.3086 -1.1894 0.1181|F -1.3086 -1.1895 0.118|F -2.3426 0.7237 0.1541|C 0 0.7656 0.1507|C 1.2568 0.0829 -0.3474,0-1,1-1,4-1|C -1.2568 0.083 -0.3474,2-1,3-1,4-1|H 1.0E-4 1.8208 -0.1429,4-1|H 0 0.7513 1.2468,4-1|H 1.3276 0.0671 -1.4386,5-1|H -1.3277 0.0672 -1.4385,6-1',
  '1,1,3,4-tetrachloro-3,4-difluoro-but-1-ene|C4H2Cl4F2|21832377|3d|12|11|Cl -1.1278 -2.1813 -0.402|Cl -1.2204 2.1699 -0.2282|Cl 3.3912 0.2286 -0.9709|Cl 1.9905 0.2454 1.613|F -0.576 -0.3883 1.322|F -2.8484 0.224 0.0493|C -0.6071 -0.5008 -0.0352,0-1,4-1|C -1.6592 0.4749 -0.5642,1-1,5-1,6-1|C 0.7426 -0.2937 -0.6782,6-1|C 1.9145 0.0213 -0.1054,2-1,3-1,8-2|H -1.8089 0.3807 -1.6448,7-1|H 0.7459 -0.4147 -1.7628,8-1',
  '1,1,3,4-tetrachlorobutane|C4H6Cl4|20068344|3d|14|13|Cl -2.147 1.4355 0.8992|Cl 2.7855 -0.7747 1.0318|Cl 2.1429 0.8352 -1.2981|Cl -2.1466 -1.7734 -0.0338|C 0.3124 0.298 0.6817|C -0.9026 0.7024 -0.173,0-1,4-1|C 1.4842 -0.3057 -0.0987,1-1,2-1,4-1|C -1.529 -0.4172 -1.0092,3-1,5-1|H 0.6663 1.1841 1.2277,4-1|H -0.0066 -0.4182 1.4506,4-1|H -0.6113 1.5099 -0.8524,5-1|H 1.1872 -1.2138 -0.629,6-1|H -0.8088 -0.8275 -1.7226,7-1|H -2.3734 -0.0319 -1.5906,7-1',
  '1,1,3,4-tetrafluorobut-1-ene|C4H4F4|21096861|3d|12|11|F 0.8755 -1.4574 -0.0584|F 1.8612 0.8329 1.0669|F -2.5544 0.8664 -0.012|F -1.4138 -1.0322 0.7189|C 0.9308 -0.2961 -0.771,0-1|C 2.0983 0.5128 -0.2343,1-1,4-1|C -0.3582 0.4671 -0.7043,4-1|C -1.4395 0.1065 -0.0057,2-1,3-1,6-2|H 1.1249 -0.5722 -1.8127,4-1|H 3.0206 -0.0744 -0.2609,5-1|H 2.2471 1.4427 -0.7914,5-1|H -0.4093 1.3867 -1.2825,6-1',
  '1,1,3,4-tetrafluorobutane|C4H6F4|21922297|3d|14|13|F -0.9444 1.0745 1.0081|F 2.5161 -1.0243 0.2801|F 2.0567 0.8914 -0.6424|F -2.5676 -0.9334 0.1849|C 0.2627 -0.5561 -0.1693|C -0.7923 0.5424 -0.2374,0-1,4-1|C 1.6113 -0.0134 0.264,1-1,2-1,4-1|C -2.1424 0.0189 -0.6881,3-1,5-1|H -0.0421 -1.3359 0.5378,4-1|H 0.3666 -1.032 -1.1512,4-1|H -0.4679 1.3491 -0.903,5-1|H 1.5859 0.454 1.2523,6-1|H -2.0958 -0.4261 -1.686,7-1|H -2.8881 0.8186 -0.6832,7-1',
  '1,1,3-triaminopropylamine|C3H12N4|22013690|3d|19|18|N 1.1029 0.657 1.2648|N 1.9188 -1.101 -0.0998|N 1.1477 0.9228 -1.09|N -2.9396 -0.2513 -0.0268|C 0.9254 -0.0354 -0.0119,0-1,1-1,2-1|C -0.5115 -0.612 -0.0708,4-1|C -1.6437 0.4199 0.0344,3-1,5-1|H -0.6324 -1.1701 -1.0111,5-1|H -0.6373 -1.3517 0.7339,5-1|H -1.5896 1.1447 -0.7837,6-1|H -1.5799 0.9699 0.9784,6-1|H 0.9875 -0.0059 2.0302,0-1|H 2.0613 0.9976 1.3243,0-1|H 1.7931 -1.6099 -0.9738,1-1|H 1.7589 -1.7779 0.6451,1-1|H 0.5202 1.7177 -0.9856,2-1|H 0.9205 0.4914 -1.9847,2-1|H -3.031 -0.7401 -0.9165,3-1|H -3.6821 0.4465 -0.0069,3-1',
  '1,1,3-trichloro-1,2,2,3-tetrafluoro-propane|C3HCl3F4|13717707|3d|11|10|Cl -2.4798 0.6586 0.7059|Cl -1.585 -0.6606 -1.7193|Cl 1.8376 -1.6848 0.3841|F 0.023 1.6697 -0.592|F 0.3894 0.8021 1.3698|F -1.0529 -1.4581 0.6564|F 2.4494 0.6782 -0.3565|C 0.1623 0.4816 0.0646,3-1,4-1|C -1.1552 -0.2897 -0.0302,0-1,1-1,5-1,7-1|C 1.4111 -0.197 -0.4828,2-1,6-1,7-1|H 1.3185 -0.4273 -1.5471,9-1',
  '1,1,3-trichloro-1,2,2-trifluoro-propane|C3H2Cl3F3|14794043|3d|11|10|Cl -1.6132 1.3599 1.082|Cl -1.5857 -1.5425 0.8364|Cl 3.026 -0.0496 0.437|F 0.6789 -0.9873 -1.1002|F 0.6581 1.1811 -0.9166|F -1.7692 0.0836 -1.125|C 0.3909 0.0292 -0.2398,3-1,4-1|C -1.1057 -0.0107 0.0627,0-1,1-1,5-1,6-1|C 1.3201 -0.0638 0.9636,2-1,6-1|H 1.1767 -0.9941 1.5182,8-1|H 1.1952 0.7852 1.6399,8-1',
  '1,1,3-trichloro-1,2,3,3-tetrafluoro-propane|C3HCl3F4|9837368|3d|11|10|Cl -2.6801 0.8506 0.5871|Cl -1.4844 -1.7882 0.523|Cl 2.7422 0.5976 0.6697|F 0.0691 1.8073 0.0311|F -1.3017 -0.063 -1.3654|F 1.3457 -0.16 -1.3398|F 1.2864 -1.4841 0.3888|C 0.0218 0.5212 0.4953,3-1|C -1.2865 -0.0992 -0.0051,0-1,1-1,4-1,7-1|C 1.2876 -0.1822 0.0152,2-1,5-1,6-1,7-1|H 0.0142 0.5627 1.5915,7-1',
  '1,1,3-trichloro-1,3,3-trifluoro-propane|C3H2Cl3F3|23237201|3d|11|10|Cl 1.4753 -1.6184 -0.4561|Cl 2.6727 1.0154 -0.6298|Cl -2.7405 0.8175 -0.6765|F 1.2896 0.1872 1.3572|F -1.3207 -1.2859 -0.372|F -1.336 0.0718 1.3327|C -0.0245 0.6996 -0.5334|C 1.2783 0.0908 -2.0E-4,0-1,1-1,3-1,6-1|C -1.2943 0.0221 -0.0219,2-1,4-1,5-1,6-1|H -0.0571 1.7533 -0.2266,6-1|H -0.0155 0.6685 -1.6307,6-1',
  '1,1,3-trichloro-1,3-difluoro-butane|C4H5Cl3F2|11252596|3d|14|13|Cl -1.5397 -1.1535 1.1603|Cl 2.7098 -0.3405 -1.0874|Cl 1.5045 1.4882 0.811|F -1.4094 1.2909 0.3985|F 1.27 -1.0633 0.891|C 0.0101 -0.113 -0.8789|C -1.3353 0.0446 -0.1451,0-1,3-1,5-1|C 1.2908 -0.0647 -0.0307,1-1,2-1,4-1,5-1|C -2.5008 -0.0887 -1.1188,6-1|H 0.0714 0.6687 -1.6484,5-1|H -0.0102 -1.0769 -1.4064,5-1|H -2.429 0.6689 -1.907,8-1|H -2.5291 -1.0757 -1.5923,8-1|H -3.4558 0.0826 -0.6096,8-1',
  '1,1,3-trichloro-1,3-difluoro-propane|C3H3Cl3F2|23295392|3d|11|10|Cl 1.4636 0.4532 -1.6502|Cl 2.4334 -1.0846 0.6128|Cl -2.9292 -0.8684 -0.1234|F 1.0757 1.0754 0.8086|F -1.5082 1.1724 0.4826|C -0.2248 -0.7744 0.1425|C 1.1128 -0.0366 0.0254,0-1,1-1,3-1,5-1|C -1.4233 0.063 -0.2982,2-1,4-1,5-1|H -0.3713 -1.045 1.1966,5-1|H -0.1922 -1.7059 -0.4373,5-1|H -1.3557 0.3818 -1.341,7-1',
  '1,1,3-trichloro-1-fluoro-propane|C3H4Cl3F|2782620|3d|11|10|Cl 1.3153 -1.4534 0.8311|Cl 1.334 1.4601 0.8055|Cl -3.2101 -0.0087 -0.1838|F 1.7226 -0.0174 -1.2424|C -0.5251 0.0027 -0.5962|C 0.9341 -0.0025 -0.1297,0-1,1-1,3-1,4-1|C -1.5708 0.0192 0.5154,2-1,4-1|H -0.6858 -0.8746 -1.2377,4-1|H -0.6768 0.8687 -1.2548,4-1|H -1.4871 -0.8542 1.167,6-1|H -1.4985 0.9216 1.128,6-1',
  '1,1,3-trichloro-2,2,3-trifluoro-propane|C3H2Cl3F3|14794044|3d|11|10|Cl -1.9066 -1.2447 1.1403|Cl 2.5946 0.5919 0.6951|Cl 1.6599 -1.6502 -0.8941|F -0.2585 1.2816 0.9254|F 0.2838 1.0622 -1.1718|F -2.2511 0.4872 -0.7074|C -0.0155 0.3564 -0.0453,3-1,4-1|C -1.3056 -0.4083 -0.3051,0-1,5-1,6-1|C 1.1991 -0.4761 0.3628,1-1,2-1,6-1|H -1.1961 -1.1378 -1.1115,7-1|H 1.0112 -1.0269 1.2879,8-1',
  '1,1,3-trichloro-2,2-difluoro-propane|C3H3Cl3F2|12641676|3d|11|10|Cl -1.6592 -1.7964 -0.0799|Cl -2.3717 1.016 -0.063|Cl 2.9091 -0.2258 -0.1032|F 0.2545 0.2678 -1.3175|F 0.4993 1.4572 0.4952|C 0.2251 0.2033 0.0394,3-1,4-1|C -1.1764 -0.1847 0.5048,0-1,1-1,5-1|C 1.3193 -0.7374 0.5241,2-1,5-1|H -1.2315 -0.191 1.5973,6-1|H 1.1693 -1.7601 0.1707,7-1|H 1.3854 -0.7361 1.6157,7-1',
  '1,1,3-trichloro-2,3,3-trifluoro-prop-1-ene|C3Cl3F3|10845697|3d|9|8|Cl 1.8305 0.3012 -1.5395|Cl -2.8865 -0.628 -0.0787|Cl -1.445 1.9319 0.0067|F 1.2415 1.2413 0.7752|F 1.9778 -0.7962 0.7675|F -0.3034 -1.8399 -0.0268|C 1.1712 0.0684 0.0915,0-1,3-1,4-1|C -0.2175 -0.4853 0.0091,5-1,6-1|C -1.3685 0.2066 -0.0051,1-1,2-1,7-2',
  '1,1,3-trichloro-2,3-difluoro-propane|C3H3Cl3F2|18356506|3d|11|10|Cl 2.7536 -0.7263 0.1059|Cl -2.6582 -0.9755 0.197|Cl -1.4826 1.6171 -0.3417|F 0.0421 -0.9278 -1.109|F 1.2912 1.3495 -0.1669|C 0.0367 -0.6202 0.2194,3-1|C 1.2902 0.1889 0.5361,0-1,4-1,5-1|C -1.273 0.0943 0.5593,1-1,2-1,5-1|H 0.0786 -1.571 0.7647,5-1|H 1.3448 0.4363 1.6002,6-1|H -1.3158 0.334 1.6257,7-1',
  '1,1,3-trichloro-2-(chloromethyl)propane|C4H6Cl4|13024772|3d|14|13|Cl -1.7632 0.311 -1.4939|Cl -1.7393 1.7054 1.0282|Cl 2.8926 0.9282 -0.0156|Cl -0.2995 -2.7496 0.4679|C 0.3048 -0.0434 0.3359|C -1.2252 0.1949 0.2096,0-1,1-1,4-1|C 1.1429 1.0879 -0.3082,2-1,4-1|C 0.6869 -1.4343 -0.2239,3-1,4-1|H 0.5386 -0.0541 1.4104,4-1|H -1.8133 -0.5934 0.682,5-1|H 1.0102 1.1086 -1.3938,6-1|H 0.8605 2.0677 0.0845,6-1|H 0.5707 -1.4747 -1.3113,7-1|H 1.7278 -1.6766 0.0082,7-1',
  '1,1,3-trichloro-2-[chloro(difluoro)methyl]-3,3-difluoro-prop-1-ene|C4Cl4F4|21731808|3d|12|11|Cl 1.9109 -0.9526 -1.5308|Cl -1.8854 -0.9956 1.5277|Cl -1.4334 2.5237 -0.1026|Cl 1.4711 2.5004 0.117|F 1.0244 -1.822 0.7096|F 2.2327 -0.0405 0.8475|F -2.2545 0.0247 -0.7992|F -1.0672 -1.776 -0.7708|C 0.0010 0.211 5.0E-4|C 1.2634 -0.6289 0.094,0-1,4-1,5-1,8-1|C -1.2746 -0.6085 -0.0974,1-1,6-1,7-1,8-1|C 0.0116 1.5643 0.0044,2-1,3-1,8-2',
  '1,1,3-trichloro-2-methyl-prop-1-ene|C4H5Cl3|35875|3d|12|11|Cl -2.4648 0.5723 -0.7646|Cl 0.9815 1.9748 0.2034|Cl 2.457 -0.4641 -0.4363|C -0.1772 -0.4786 0.23|C -1.4935 0.1311 0.6586,0-1,3-1|C -0.2477 -1.9818 0.0762,3-1|C 0.9448 0.2463 0.0327,1-1,2-1,3-2|H -1.3661 1.0288 1.27,4-1|H -2.0767 -0.5735 1.2608,4-1|H -0.5079 -2.4435 1.0348,5-1|H 0.6843 -2.4407 -0.2612,5-1|H -1.0182 -2.2494 -0.6548,5-1',
  '1,1,3-trichloro-2-methyl-propane|C4H7Cl3|23268512|3d|14|13|Cl 1.8121 1.6014 -0.3982|Cl 1.8577 -0.9118 1.0681|Cl -2.8122 0.6219 0.278|C -0.2978 -0.174 -0.5325|C 1.2404 -0.0918 -0.3915,0-1,1-1,3-1|C -1.0512 0.5966 0.5677,2-1,3-1|C -0.7489 -1.6423 -0.5915,3-1|H -0.5547 0.2814 -1.4994,3-1|H 1.7161 -0.5806 -1.2473,4-1|H -0.7422 1.6431 0.6195,5-1|H -0.8949 0.146 1.5524,5-1|H -0.6903 -2.1288 0.3875,6-1|H -0.1304 -2.2115 -1.2941,6-1|H -1.783 -1.7256 -0.9411,6-1',
  '1,1,3-trichloro-3,3-difluoro-prop-1-ene|C3HCl3F2|23237195|3d|9|8|Cl 1.7668 0.2502 -1.535|Cl -2.8801 -0.9814 -0.1158|Cl -1.5649 1.6455 0.0649|F 1.9861 -1.009 0.6828|F 1.1886 0.999 0.8492|C 1.1429 -0.1232 0.0837,0-1,3-1,4-1|C -0.2299 -0.7101 -0.0195,5-1|C -1.4094 -0.0711 -0.0102,1-1,2-1,6-2|H -0.2399 -1.7981 -0.0855,6-1',
  '1,1,3-trichloro-3-fluoro-but-1-ene|C4H4Cl3F|18671003|3d|12|11|Cl -2.0528 0.6774 1.3318|Cl 2.859 1.0774 -0.0405|Cl 1.6771 -1.6061 0.1597|F -1.0964 -1.3147 0.0491|C -1.1412 0.0412 -0.0701,0-1,3-1|C -1.9015 0.3555 -1.3521,4-1|C 0.2249 0.6762 -0.0796,4-1|C 1.4309 0.0931 0.0017,1-1,2-1,6-2|H -2.8913 -0.1146 -1.3415,5-1|H -2.0305 1.4326 -1.5057,5-1|H -1.3725 -0.0519 -2.2214,5-1|H 0.205 1.7633 -0.1779,6-1',
  '1,1,3-trichloroallene|C3HCl3|21638991|3d|7|6|Cl 1.2719 -1.7428 0|Cl 2.2252 1.0902 0.0069|Cl -2.7349 -0.3914 0.0069|C 0.9727 -0.0652 -0.0045,0-1,1-1|C -0.2546 0.3472 -0.0046,3-2|C -1.4803 0.7619 -0.0046,2-1,4-2|H -1.7986 1.7947 -0.0113,5-1',
  '1,1,3-trichlorobut-1-ene|C4H5Cl3|25829|3d|12|11|Cl -2.2053 0.1886 1.3758|Cl 2.6327 1.0982 0.0051|Cl 1.6141 -1.6634 0.0935|C -1.2628 -0.2458 -0.0823,0-1|C -2.0799 0.0715 -1.3289,3-1|C 0.029 0.5253 -0.0662,3-1|C 1.2723 0.0256 0.0031,1-1,2-1,5-2|H -1.1046 -1.326 -0.0301,3-1|H -3.0223 -0.4872 -1.3312,4-1|H -2.3212 1.1385 -1.3984,4-1|H -1.5288 -0.2057 -2.2345,4-1|H -0.0825 1.6088 -0.1222,5-1',
  '1,1,3-trichlorobuta-1,3-diene|C4H3Cl3|13402829|3d|10|9|Cl 2.5549 -1.004 0.4902|Cl -2.6614 -1.0455 -0.1694|Cl -1.4485 1.547 0.524|C -0.0271 -0.6422 -0.2217|C 1.2707 -0.0094 -0.1172,0-1,3-1|C -1.2276 -0.0875 0.0082,1-1,2-1,3-2|C 1.5389 1.2416 -0.5141,4-2|H 0.0089 -1.6918 -0.5136,3-1|H 2.5416 1.6511 -0.428,6-1|H 0.8048 1.8891 -0.9789,6-1',
  '1,1,3-trichlorobutane|C4H7Cl3|114483|3d|14|13|Cl -1.6988 1.0415 1.1606|Cl 1.6256 1.3052 -0.9874|Cl 2.6318 -0.9586 0.5269|C -0.0048 -0.7205 -0.092|C -1.3057 0.075 -0.293,0-1,3-1|C 1.2259 0.1156 0.2777,1-1,2-1,3-1|C -2.4741 -0.8582 -0.5928,4-1|H 0.2013 -1.2874 -1.0103,3-1|H -0.1686 -1.4688 0.6961,3-1|H -1.1991 0.7817 -1.1216,4-1|H 1.084 0.661 1.2136,5-1|H -2.2782 -1.4416 -1.4989,6-1|H -3.3971 -0.2916 -0.7575,6-1|H -2.6497 -1.5618 0.2284,6-1',
  '1,1,3-trichloroprop-1-ene|C3H3Cl3|17378|3d|9|8|Cl 2.7573 -0.3003 0.5648|Cl -2.349 -1.0565 0.1801|Cl -1.1954 1.6538 0.1962|C 1.5029 0.2702 -0.5576,0-1|C 0.2482 -0.5193 -0.3558,3-1|C -0.964 -0.0479 -0.0278,1-1,2-1,4-2|H 1.8751 0.1138 -1.5746,3-1|H 1.3948 1.3449 -0.4022,3-1|H 0.3497 -1.5938 -0.5068,4-1',
  '1,1,3-trichloropropane|C3H5Cl3|33157|3d|11|10|Cl -1.1169 1.6832 -0.0492|Cl -2.3198 -0.9412 0.2654|Cl 2.4206 -0.0915 0.8585|C 0.2108 -0.6398 -0.6779|C -0.7845 -0.0294 0.3133,0-1,1-1,3-1|C 1.5899 0.0187 -0.7101,2-1,3-1|H 0.3405 -1.7055 -0.4464,3-1|H -0.2081 -0.5972 -1.6921,3-1|H -0.4174 -0.0853 1.3412,4-1|H 2.2236 -0.4849 -1.4466,5-1|H 1.533 1.0746 -0.988,5-1',
  '1,1,3-trifluoro-2-(fluoromethyl)prop-1-ene|C4H4F4|19788900|3d|12|11|F 2.3886 -0.5077 8.0E-4|F -2.3884 -0.5076 2.0E-4|F -1.1619 1.5709 2.0E-4|F 1.1618 1.571 -4.0E-4|C 0 -0.4592 -4.0E-4|C 1.264 -1.275 -5.0E-4,0-1,4-1|C -1.264 -1.2752 1.0E-4,1-1,4-1|C -1.0E-4 0.8828 0,2-1,3-1,4-2|H 1.3054 -1.9125 0.8881,5-1|H 1.3063 -1.911 -0.89,5-1|H -1.3061 -1.912 -0.8889,6-1|H -1.3057 -1.9117 0.8892,6-1',
  '1,1,3-trifluoro-2-(fluoromethyl)propane|C4H6F4|21922292|3d|14|13|F -1.3579 0.1251 1.2212|F -2.1172 0.3757 -0.804|F 0.1649 -1.7961 0.4616|F 2.5511 0.5028 -0.1207|C 0.2329 0.3597 -0.5058|C -1.1313 0.7598 0.0437,0-1,1-1,4-1|C 0.3089 -1.1498 -0.7255,2-1,4-1|C 1.3487 0.8228 0.4295,3-1,4-1|H 0.372 0.8353 -1.4841,4-1|H -1.2141 1.8384 0.2057,5-1|H -0.4831 -1.4975 -1.3958,6-1|H 1.2729 -1.4437 -1.1519,6-1|H 1.2892 0.3426 1.4112,7-1|H 1.3251 1.9079 0.5681,7-1',
  '1,1,3-trifluoro-2-methyl-prop-1-ene|C4H5F3|19788889|3d|12|11|F -2.0577 0.5637 1.0E-4|F 0.083 1.71 5.0E-4|F 2.0614 0.4858 -3.0E-4|C 0.0091 -0.6287 -1.0E-4|C -1.4926 -0.6751 -4.0E-4,0-1,3-1|C 0.6858 -1.9704 5.0E-4,3-1|C 0.7109 0.5147 -3.0E-4,1-1,2-1,3-2|H -1.8577 -1.1989 0.8883,4-1|H -1.8573 -1.1981 -0.8897,4-1|H 0.3958 -2.5405 0.8892,5-1|H 1.7776 -1.8891 7.0E-4,5-1|H 0.3961 -2.541 -0.888,5-1',
  '1,1,3-trifluoro-2-methyl-propane|C4H7F3|21922281|3d|14|13|F 2.13 0.1436 0.2355|F 0.696 -1.2425 -0.638|F -1.8788 -0.7449 -0.3171|C -0.1583 0.6813 0.4514|C 0.9048 -0.4115 0.4125,0-1,1-1,3-1|C -1.5412 0.0867 0.7038,2-1,3-1|C -0.1526 1.4873 -0.8482,3-1|H 0.0852 1.3667 1.2722,3-1|H 0.9235 -1.0055 1.3309,4-1|H -1.5627 -0.493 1.6316,5-1|H -2.3048 0.8681 0.7659,5-1|H -0.3795 0.8559 -1.7139,6-1|H -0.8982 2.2886 -0.8101,6-1|H 0.8255 1.9507 -1.015,6-1',
  '1,1,3-trifluoroallene|C3HF3|21718125|3d|7|6|F 1.3827 1.3281 -2.0E-4|F 1.9146 -0.9466 -0.0010|F -2.4859 0.3935 -9.0E-4|C 0.9911 0.037 9.0E-4,0-1,1-1|C -0.2717 -0.2584 7.0E-4,3-2|C -1.5308 -0.5536 5.0E-4,2-1,4-2|H -1.9521 -1.5483 0.0012,5-1',
  '1,1,3-trifluorobut-1-ene|C4H5F3|21096862|3d|12|11|F 1.2818 1.2015 -0.1717|F -2.3767 -0.7226 0.0548|F -1.156 1.2484 0.3084|C 1.2863 -0.1381 -0.4259,0-1|C 2.2495 -0.7915 0.5506,3-1|C -0.0873 -0.7309 -0.3264,3-1|C -1.1976 -0.0668 0.0103,1-1,2-1,5-2|H 1.6556 -0.2668 -1.4487,3-1|H 1.9263 -0.6313 1.585,4-1|H 3.2435 -0.3426 0.4542,4-1|H 2.3358 -1.8685 0.3744,4-1|H -0.1781 -1.7888 -0.5618,5-1',
  '1,1,3-trifluorobuta-1,3-diene|C4H3F3|21252219|3d|10|9|F 1.2823 1.2412 -1.0E-4|F -2.3764 -0.7851 -1.0E-4|F -1.2627 1.2636 0|C -0.0567 -0.7423 0|C 1.2395 -0.1101 1.0E-4,0-1,3-1|C -1.2214 -0.0858 2.0E-4,1-1,2-1,3-2|C 2.3955 -0.7815 -1.0E-4,4-2|H -0.0798 -1.8293 -1.0E-4,3-1|H 3.3389 -0.2459 -1.0E-4,6-1|H 2.4306 -1.8658 -1.0E-4,6-1',
  '1,1,3-trifluorobutane|C4H7F3|13640740|3d|14|13|F 1.4083 -0.984 0.8249|F -1.5144 -0.8254 -0.9115|F -2.3215 0.6781 0.4375|C -0.0105 0.7125 0.0424|C 1.2202 -0.1441 -0.2315,0-1,3-1|C -1.2555 -0.1343 0.2261,1-1,2-1,3-1|C 2.4735 0.6973 -0.388,4-1|H -0.169 1.4111 -0.7873,3-1|H 0.1375 1.3137 0.9469,3-1|H 1.0725 -0.7632 -1.1224,4-1|H -1.1756 -0.8367 1.0603,5-1|H 2.3873 1.3881 -1.232,6-1|H 3.3419 0.0513 -0.5517,6-1|H 2.6712 1.2741 0.5214,6-1',
  '1,1,3-trifluoroprop-1-ene|C3H3F3|22956412|3d|9|8|F 1.8751 -0.6193 0.0013|F -2.168 0.3056 7.0E-4|F -0.488 -1.3127 -9.0E-4|C 1.5558 0.7033 -9.0E-4,0-1|C 0.082 0.9372 0,3-1|C -0.8569 -0.0141 -2.0E-4,1-1,2-1,4-2|H 2.0076 1.1521 -0.8901,3-1|H 2.009 1.1553 0.886,3-1|H -0.2415 1.975 7.0E-4,4-1',
  '1,1,3-trifluoropropane|C3H5F3|12927177|3d|11|10|F 1.9838 0.642 -0.2625|F 1.0289 -1.2474 0.2375|F -2.0284 -0.1024 -0.7316|C -0.2242 0.7232 0.521|C 0.8032 -0.0253 -0.3052,0-1,1-1,3-1|C -1.5633 0.0099 0.5408,2-1,3-1|H 0.1437 0.8362 1.5466,3-1|H -0.3442 1.7298 0.1057,3-1|H 0.5045 -0.1485 -1.3499,4-1|H -1.4803 -0.9963 0.962,5-1|H -2.2985 0.5753 1.1202,5-1',
  '1,1,3-trihydroxyacetone|C3H6O4|18403036|3d|13|12|O -1.4738 -1.3748 0.4288|O -2.0987 0.7951 -0.1585|O 2.6279 -0.1332 0.0417|O 0.4629 1.4174 0.3283|C -1.1525 -0.2392 -0.3452,0-1,1-1|C 0.2528 0.2628 -0.0421,3-2,4-1|C 1.3814 -0.7281 -0.253,2-1,5-1|H -1.1651 -0.5195 -1.406,4-1|H 1.3804 -1.0501 -1.298,6-1|H 1.2362 -1.5857 0.4092,6-1|H -1.6475 -2.111 -0.1819,0-1|H -2.5499 0.942 -1.007,1-1|H 3.3123 -0.805 -0.1192,2-1',
  '1,1,3-trimethyl-3-nitroso-urea|C4H9N3O2|18988|3d|18|17|O -0.8932 1.8557 -0.1658|O 2.6002 -1.0567 -0.352|N -1.4175 -0.3706 0.0984|N 0.8636 0.3857 0.0256|N 1.3749 -0.9335 -0.4531,1-2,3-1|C -0.504 0.689 -0.019,0-2,2-1,3-1|C -2.7307 -0.3459 -0.5432,2-1|C -1.1231 -1.572 0.8681,2-1|C 1.8299 1.3483 0.5409,3-1|H -3.5028 -0.3514 0.2311,6-1|H -2.832 -1.2307 -1.1779,6-1|H -2.8403 0.5518 -1.1574,6-1|H -0.2703 -1.4266 1.5361,7-1|H -0.9377 -2.4024 0.181,7-1|H -1.992 -1.8133 1.4891,7-1|H 1.3241 2.2433 0.914,8-1|H 2.5128 1.6354 -0.2641,8-1|H 2.388 0.8951 1.3657,8-1',
  '1,1,3-trimethylolurea|C4H10N2O4|83348|3d|20|19|O -0.9983 -2.4139 -0.5851|O -2.7606 1.1693 0.8167|O 0.2156 1.7498 -0.6571|O 3.6492 -0.4136 0.3986|N -0.9949 -0.1301 -0.0259|N 1.3601 -0.0833 0.1261|C -1.0625 -1.4959 0.4941,0-1,4-1|C -2.2704 0.5051 -0.3375,1-1,4-1|C 0.1956 0.5968 -0.2153,2-2,4-1,5-1|C 2.6662 0.5157 -0.0145,3-1,5-1|H -2.0116 -1.6381 1.0213,6-1|H -0.2611 -1.7087 1.2048,6-1|H -2.9964 -0.2442 -0.6674,7-1|H -2.146 1.246 -1.133,7-1|H 1.3385 -1.0647 0.37,5-1|H 2.8304 0.7797 -1.0631,9-1|H 2.7222 1.4183 0.601,9-1|H -0.2154 -2.1762 -1.1101,0-1|H -2.0376 1.7275 1.1494,1-1|H 3.3995 -0.7109 1.2899,3-1',
  '1,1,3-trimethylurea|C4H10N2O|12435|3d|17|16|O 0.5123 1.5568 -0.0036|N -1.0681 -0.1471 -4.0E-4|N 1.2423 -0.6237 -8.0E-4|C 0.2479 0.3506 -0.0052,0-2,1-1,2-1|C -2.2281 0.7342 0.0066,1-1|C -1.3552 -1.5795 -0.0024,1-1|C 2.649 -0.2912 0.0058,2-1|H -1.9261 1.7844 0.0132,4-1|H -2.8229 0.5275 0.9011,4-1|H -2.8246 0.5396 -0.8893,4-1|H -0.8887 -2.0431 -0.8766,5-1|H -2.4345 -1.7544 -0.0427,5-1|H -0.9549 -2.027 0.9122,5-1|H 1.0051 -1.607 0.0477,2-1|H 2.8463 0.503 -0.719,6-1|H 3.2215 -1.1853 -0.2513,6-1|H 2.9216 0.0521 1.0069,6-1',
  '1,1,4,4-tetrachloro-1,4-difluoro-butane|C4H4Cl4F2|19764101|3d|14|13|Cl 2.3696 1.4754 0.8042|Cl 2.4151 -1.4387 0.8455|Cl -2.3696 1.4756 -0.8037|Cl -2.4151 -1.4383 -0.8458|F 2.7606 -0.0051 -1.2397|F -2.7606 -0.0055 1.2397|C 0.521 -0.0304 -0.5652|C -0.521 -0.0305 0.5651,6-1|C 1.9871 -0.0013 -0.1161,0-1,1-1,4-1,6-1|C -1.9872 -0.0013 0.116,2-1,3-1,5-1,7-1|H 0.3561 0.8287 -1.2269,6-1|H 0.3785 -0.9123 -1.2019,6-1|H -0.3785 -0.9126 1.2017,7-1|H -0.3561 0.8284 1.2271,7-1',
  '1,1,4,4-tetrachloro-3-fluoro-but-1-ene|C4H3Cl4F|23237324|3d|12|11|Cl -1.4322 1.2497 1.3858|Cl -3.3088 -0.219 -0.2741|Cl 3.3225 0.9372 -0.2531|Cl 1.8581 -1.305 0.9604|F -0.6349 -1.4245 0.0472|C -0.6272 -0.3059 -0.7302,4-1|C -1.7402 0.6336 -0.261,0-1,1-1,5-1|C 0.7193 0.3708 -0.7696,5-1|C 1.8435 0.063 -0.1054,2-1,3-1,7-2|H -0.8502 -0.6443 -1.7493,5-1|H -1.8308 1.5008 -0.9225,6-1|H 0.7596 1.2282 -1.4421,7-1',
  '1,1,4,4-tetrachlorobuta-1,3-diene|C4H2Cl4|37345|3d|10|9|Cl 3.2296 -1.0766 1.0E-4|Cl 2.2207 1.6876 -3.0E-4|Cl -3.2299 1.0764 1.0E-4|Cl -2.2204 -1.6875 -3.0E-4|C 0.5907 -0.4223 1.0E-4|C -0.5906 0.4225 1.0E-4,4-1|C 1.869 -0.0113 1.0E-4,0-1,1-1,4-2|C -1.869 0.0113 1.0E-4,2-1,3-1,5-2|H 0.431 -1.4976 2.0E-4,4-1|H -0.431 1.4978 2.0E-4,5-1',
  '1,1,4,4-tetrachlorobutane|C4H6Cl4|36490|3d|14|13|Cl -3.2874 0.9084 0.393|Cl -2.1242 -1.2973 -1.0952|Cl 3.2875 -0.9082 0.3928|Cl 2.1239 1.2977 -1.095|C -0.6044 0.4743 0.3553|C 0.6045 -0.4746 0.3553,4-1|C -1.9444 -0.2659 0.3468,0-1,1-1,4-1|C 1.9444 0.2658 0.3469,2-1,3-1,5-1|H -0.5476 1.1133 1.2459,4-1|H -0.5641 1.1414 -0.5138,4-1|H 0.5477 -1.1139 1.2458,5-1|H 0.5642 -1.1417 -0.5139,5-1|H -2.0392 -0.908 1.2275,6-1|H 2.0391 0.9077 1.2276,7-1',
  '1,1,4,4-tetrafluorobut-1-ene|C4H4F4|21096864|3d|12|11|F 1.6274 -0.7912 1.0787|F 2.3637 0.9842 0.047|F -2.5549 0.8961 0.5655|F -1.911 -1.2195 -0.18|C 0.647 -0.2507 -1.0008|C 1.9005 -0.2753 -0.1447,0-1,1-1,4-1|C -0.4413 0.5683 -0.3698,4-1|C -1.6314 0.088 0.0040,2-1,3-1,6-2|H 0.8817 0.1878 -1.9771,4-1|H 0.3083 -1.2788 -1.1695,4-1|H 2.6932 -0.8708 -0.6059,5-1|H -0.2406 1.6256 -0.2163,6-1',
  '1,1,4,4-tetrafluorobuta-1,2,3-triene|C4F4|137517|3d|8|7|F 2.5727 -1.1679 3.0E-4|F 2.5724 1.168 -7.0E-4|F -2.5726 1.168 2.0E-4|F -2.5725 -1.168 -9.0E-4|C 1.8971 0 1.0E-4,0-1,1-1|C -1.8971 0 4.0E-4,2-1,3-1|C 0.6003 -1.0E-4 2.0E-4,4-2|C -0.6003 0 3.0E-4,5-2,6-2',
  '1,1,4,4-tetrafluorobuta-1,3-diene|C4H2F4|136257|3d|10|9|F 2.8723 -0.8724 1.0E-4|F 2.0866 1.324 -5.0E-4|F -2.8721 0.8727 2.0E-4|F -2.0868 -1.324 -4.0E-4|C 0.5744 -0.4368 1.0E-4|C -0.5744 0.4366 2.0E-4,4-1|C 1.8392 -0.0031 3.0E-4,0-1,1-1,4-2|C -1.8392 0.0031 0,2-1,3-1,5-2|H 0.3969 -1.5089 3.0E-4,4-1|H -0.3968 1.5086 5.0E-4,5-1',
  '1,1,4,4-tetrafluorobutane|C4H6F4|21922289|3d|14|13|F 2.2021 -1.2248 0.1438|F 2.88 0.8414 0.0828|F -2.2099 1.2244 -0.1277|F -2.8759 -0.8459 -0.0832|C 0.5686 0.4669 0.2043|C -0.568 -0.4583 -0.2201,4-1|C 1.9029 0.0037 -0.3464,0-1,1-1,4-1|C -1.8998 -0.0074 0.3466,2-1,3-1,5-1|H 0.3758 1.4932 -0.1283,4-1|H 0.6277 0.4962 1.2988,4-1|H -0.6351 -0.4777 -1.3144,5-1|H -0.3691 -1.4871 0.1014,5-1|H 1.9227 -0.0333 -1.4391,6-1|H -1.9106 0.0176 1.4398,7-1',
  '1,1,4-triaminobutylamine|C4H14N4|22501360|3d|22|21|N 2.5311 0.9736 0.0681|N 1.5889 -0.9531 1.1011|N 1.5337 -0.7206 -1.265|N -3.5902 -0.3397 -0.0237|C 0.076 0.7088 0.0751|C 1.4473 -0.0015 0.0041,0-1,1-1,2-1,4-1|C -1.1401 -0.2312 0.0154,4-1|C -2.4466 0.5638 0.0249,3-1,6-1|H 0.0149 1.2959 1.0026,4-1|H -0.0030 1.4353 -0.7465,4-1|H -1.133 -0.9125 0.8742,6-1|H -1.0986 -0.8469 -0.891,6-1|H -2.4841 1.2419 -0.8347,7-1|H -2.5108 1.1721 0.9334,7-1|H 2.4611 1.5022 0.9367,0-1|H 2.4234 1.6529 -0.684,0-1|H 0.8968 -1.6945 1.0137,1-1|H 1.4038 -0.4868 1.9879,1-1|H 1.4693 -0.0587 -2.0372,2-1|H 2.4529 -1.1541 -1.3369,2-1|H -3.5565 -0.8908 -0.8803,3-1|H -4.4499 0.2057 -0.0686,3-1',
  '1,1,4-trichloro-1,4,4-trifluoro-butane|C4H4Cl3F3|19817337|3d|14|13|Cl 2.3791 1.6398 0.2781|Cl 2.3635 -1.0925 1.291|Cl -2.4471 -1.5707 -0.3766|F 2.7367 -0.4457 -1.152|F -2.1621 0.899 -1.0254|F -2.811 0.5425 1.0197|C 0.4986 -0.2009 -0.5189|C -0.5418 0.1955 0.5372,6-1|C 1.965 -0.0514 -0.0984,0-1,1-1,3-1,6-1|C -1.9809 0.0845 0.0453,2-1,4-1,5-1,7-1|H 0.3415 -1.2421 -0.8272,6-1|H 0.3351 0.3934 -1.4277,6-1|H -0.4265 -0.4087 1.4442,7-1|H -0.3785 1.2359 0.8404,7-1',
  '1,1,4-trichloro-1-fluoro-butane|C4H6Cl3F|18319358|3d|14|13|Cl 1.726 -1.4642 0.9032|Cl 1.6786 1.4486 0.9522|Cl -3.8262 -0.0023 0.4646|F 2.4124 0.0367 -1.0463|C 0.0927 -0.0056 -0.7559|C -1.1245 -0.0408 0.176,4-1|C 1.4616 0.0051 -0.0687,0-1,1-1,3-1,4-1|C -2.4206 0.0225 -0.625,2-1,5-1|H 0.0493 -0.8647 -1.4388,4-1|H 0.0254 0.8774 -1.4055,4-1|H -1.1124 -0.9577 0.7762,5-1|H -1.0921 0.804 0.8731,5-1|H -2.4759 0.942 -1.2155,7-1|H -2.5089 -0.8329 -1.3015,7-1',
  '1,1,4-trichlorobut-1-ene|C4H5Cl3|10866623|3d|12|11|Cl -2.252 0.266 -1.3802|Cl 2.6332 1.0926 -0.2726|Cl 1.4858 -1.6157 -0.4306|C -1.0319 -0.3984 0.9805|C -2.3181 0.1794 0.3975,0-1,3-1|C 0.1767 0.4381 0.6542,3-1|C 1.3062 0.0381 0.0513,1-1,2-1,5-2|H -0.9315 -1.4384 0.6559,3-1|H -1.1312 -0.4299 2.0725,3-1|H -3.1738 -0.4468 0.6674,4-1|H -2.5039 1.1915 0.771,4-1|H 0.1052 1.4813 0.9604,5-1',
  '1,1,4-trichlorobuta-1,2,3-triene|C4HCl3|185399|3d|8|7|Cl -2.6145 1.225 0.0011|Cl -2.0351 -1.7071 0.0032|Cl 3.2942 -0.654 -0.0021|C -1.5204 -0.0821 -0.0047,0-1,1-1|C -0.2503 0.1686 -0.0018,3-2|C 0.9288 0.3987 8.0E-4,4-2|C 2.1972 0.6508 0.0036,2-1,5-2|H 2.6467 1.6337 0.0093,6-1',
  '1,1,4-trichlorobuta-1,2-diene|C4H3Cl3|42808|3d|10|9|Cl 2.9694 -0.4642 -0.8383|Cl -1.6804 -1.7662 0.1926|Cl -2.7033 0.9727 -0.4306|C 2.1567 0.0791 0.6441,0-1|C 0.9473 0.8808 0.2974,3-1|C -0.249 0.3895 0.1442,4-2|C -1.4407 -0.0915 -0.0096,1-1,2-1,5-2|H 2.8643 0.6853 1.217,3-1|H 1.9015 -0.8049 1.2368,3-1|H 1.0875 1.9471 0.1433,4-1',
  '1,1,4-trichlorobutane|C4H7Cl3|3017657|3d|14|13|Cl 2.0964 1.478 -0.5338|Cl 2.1428 -1.4373 -0.5677|Cl -3.4258 0.0114 -0.6931|C 0.3368 -0.0256 0.9505|C -0.7721 -0.0308 -0.1109,3-1|C 1.7702 0.0037 0.4101,0-1,1-1,3-1|C -2.1483 7.0E-4 0.5449,2-1,4-1|H 0.2186 -0.9106 1.5896,3-1|H 0.1946 0.843 1.607,3-1|H -0.6683 0.8382 -0.7702,4-1|H -0.6886 -0.9258 -0.738,4-1|H 2.4729 0.0052 1.2485,5-1|H -2.274 0.8984 1.1577,6-1|H -2.3049 -0.8785 1.1769,6-1',
  '1,1,4-trifluorobut-1-ene|C4H5F3|21096865|3d|12|11|F 2.6164 -0.793 0.1447|F -2.2916 -1.0869 0.1225|F -1.7851 1.1865 0.2684|C 0.9265 0.6857 -0.5499|C 2.0857 0.4331 0.3997,0-1,3-1|C -0.1501 -0.3461 -0.3858,3-1|C -1.4017 -0.0794 5.0E-4,1-1,2-1,5-2|H 1.2884 0.6336 -1.5832,3-1|H 0.5374 1.6972 -0.3895,3-1|H 2.8753 1.1765 0.2565,4-1|H 1.7674 0.4535 1.4466,4-1|H 0.1151 -1.3785 -0.5994,5-1',
  '1,1,4-trifluorobut-2-yne|C4H3F3|19030118|3d|10|9|F -2.0584 -1.207 0.024|F -2.2248 0.8587 -0.6443|F 2.8932 -0.5484 -0.5846|C -1.7036 0.067 0.3263,0-1,1-1|C 2.4002 0.3818 0.2762,2-1|C -0.2519 0.1781 0.3084,3-1|C 0.9452 0.2698 0.294,4-1,5-3|H -2.1456 0.3421 1.2868,3-1|H 2.8319 0.1912 1.2623,4-1|H 2.7252 1.3667 -0.0692,4-1',
  '1,1,4-trifluorobutane|C4H7F3|17811267|3d|14|13|F 2.4158 0.915 0.0478|F 1.7194 -1.0765 0.5781|F -2.5579 0.3772 0.8339|C 0.1247 0.4759 -0.1854|C -0.9132 -0.589 -0.5357,3-1|C 1.5385 -0.0597 -0.3004,0-1,1-1,3-1|C -2.3273 -0.0429 -0.4382,2-1,4-1|H -0.0387 0.8276 0.8401,3-1|H 0.0143 1.3489 -0.839,3-1|H -0.7379 -0.9654 -1.5498,4-1|H -0.8096 -1.4333 0.1557,4-1|H 1.7801 -0.4103 -1.3076,5-1|H -3.062 -0.8173 -0.6758,6-1|H -2.4794 0.8069 -1.11,6-1',
  '1,1-bis(chloromethyl)hydrazine|C2H6Cl2N2|21152944|3d|12|11|Cl -2.3484 0.8684 -0.2306|Cl 2.3581 0.9004 -0.2716|N 0.0132 -0.3413 -0.2304|N -0.6439 -1.6243 -0.102,2-1|C -0.7468 0.6593 0.5228,0-1,2-1|C 1.3678 -0.4626 0.3118,1-1,2-1|H -0.2705 1.6432 0.488,4-1|H -0.8987 0.3844 1.5733,4-1|H 1.8641 -1.3643 -0.0638,5-1|H 1.3998 -0.4838 1.4074,5-1|H -1.581 -1.5611 -0.4979,3-1|H -0.761 -1.8601 0.8831,3-1',
  '1,1-bis(chloromethyl)urea|C3H6Cl2N2O|20339069|3d|14|13|Cl 2.0708 -1.6779 -0.5351|Cl -2.5498 -0.8974 0.5435|O -0.5715 1.9868 -0.5706|N -0.0638 -0.2167 -0.0143|N 1.3242 1.5826 0.6157|C 0.8558 -1.1486 0.6413,0-1,3-1|C -1.2424 -0.7961 -0.6504,1-1,3-1|C 0.1767 1.1674 -0.0301,2-2,3-1,4-1|H 0.3015 -2.0299 0.9799,5-1|H 1.3501 -0.72 1.515,5-1|H -1.0212 -1.7931 -1.0422,6-1|H -1.5846 -0.1518 -1.4648,6-1|H 2.051 0.9645 0.9531,4-1|H 1.5429 2.5727 0.6667,4-1',
  '1,1-bis(methylamino)ethanol|C4H12N2O|19764268|3d|19|18|O 0.0344 0.498 -1.4393|N 0.7555 -0.8604 0.4226|N -1.3882 0.237 0.4792|C -3.0E-4 0.3229 -0.0192,0-1,1-1,2-1|C 0.5913 1.6067 0.588,3-1|C 2.1467 -0.8977 -0.0045,1-1|C -2.1394 -0.9064 -0.0268,2-1|H 1.5805 1.8309 0.1726,4-1|H -0.0312 2.4765 0.3415,4-1|H 0.6746 1.5497 1.6794,4-1|H 0.7165 -0.9219 1.4396,1-1|H -1.3773 0.2038 1.4985,2-1|H 2.2395 -0.8235 -1.0923,5-1|H 2.5845 -1.8567 0.291,5-1|H 2.744 -0.1103 0.464,5-1|H -2.1879 -0.9022 -1.1202,6-1|H -3.1681 -0.8504 0.3432,6-1|H -1.7199 -1.859 0.3108,6-1|H -0.6271 1.1765 -1.6572,0-1',
  '1,1-bis(methylperoxy)ethane|C4H10O4|18956971|3d|18|17|O -0.7656 0.33 -0.2769|O 1.3742 -0.6381 -0.0826|O -1.9984 0.4054 0.4997,0-1|O 1.8391 0.6461 0.4301,1-1|C -0.0011 -0.7301 0.2995,0-1,1-1|C -0.5296 -2.0594 -0.2164,4-1|C -2.9222 1.0945 -0.3302,2-1|C 3.0036 0.9516 -0.323,3-1|H -0.059 -0.6917 1.3943,4-1|H -0.4726 -2.097 -1.3103,5-1|H -1.5777 -2.2076 0.061,5-1|H 0.0645 -2.8931 0.1712,5-1|H -3.8717 1.1822 0.2036,6-1|H -3.0851 0.5345 -1.2557,6-1|H -2.5479 2.0969 -0.5572,6-1|H 3.3989 1.9108 0.0205,7-1|H 2.7537 1.0301 -1.3851,7-1|H 3.7628 0.1791 -0.1706,7-1',
  '1,1-diamino-2-(2-hydroxyethoxy)ethanol|C4H12N2O3|22062777|3d|21|20|O -0.5383 -0.1781 -0.0296|O 1.9581 -0.7827 -1.2038|O -4.1533 0.1635 0.0361|N 1.9943 -0.8768 1.1673|N 2.9788 0.9648 0.035|C 1.8948 -0.0124 -0.0053,1-1,3-1,4-1|C 0.555 0.7362 0.0145,0-1,5-1|C -1.7834 0.502 0.0178,0-1|C -2.9058 -0.5166 -0.032,2-1,7-1|H 0.4855 1.3867 -0.8675,6-1|H 0.4697 1.3609 0.9138,6-1|H -1.8587 1.0923 0.9391,7-1|H -1.8714 1.1944 -0.8283,7-1|H 1.2099 -1.5278 1.1741,3-1|H 1.901 -0.3159 2.0132,3-1|H 2.922 1.5028 0.8987,4-1|H 3.8694 0.4708 0.0655,4-1|H -2.8316 -1.2166 0.8069,8-1|H -2.8618 -1.0971 -0.9594,8-1|H 2.8067 -1.2561 -1.1817,1-1|H -4.8492 -0.5148 0.0021,2-1',
  '1,1-diaminoacetone|C3H8N2O|17821367|3d|14|13|O -0.9306 1.1331 -0.6894|N 1.2156 -1.1422 -0.6827|N 1.5312 0.9043 0.5156|C 0.7078 -0.2889 0.3796,1-1,2-1|C -0.6992 0.1391 4.0E-4,0-2,3-1|C -1.8247 -0.7454 0.4765,4-1|H 0.6858 -0.8257 1.3334,3-1|H -1.8056 -0.8072 1.5674,5-1|H -2.7834 -0.3196 0.1674,5-1|H -1.7226 -1.7416 0.0396,5-1|H 0.6705 -2.0026 -0.7246,1-1|H 2.1692 -1.4239 -0.4592,1-1|H 2.4817 0.6295 0.7595,2-1|H 1.1915 1.4687 1.2935,2-1',
  '1,1-diaminobutan-1-ol|C4H12N2O|19776227|3d|19|18|O 1.0558 -0.475 1.3402|N 1.1615 -1.054 -0.9594|N 1.9104 1.0788 -0.2304|C -0.4798 0.6056 -0.1593|C 0.9358 0.016 0.0071,0-1,1-1,2-1,3-1|C -1.608 -0.4163 0.0456,3-1|C -2.9756 0.245 -0.0437,5-1|H -0.5911 1.0613 -1.1529,3-1|H -0.6201 1.409 0.5775,3-1|H -1.5112 -0.8987 1.0246,5-1|H -1.5571 -1.2031 -0.7146,5-1|H -3.1222 0.7122 -1.0227,6-1|H -3.7661 -0.4984 0.0998,6-1|H -3.0903 1.015 0.7259,6-1|H 0.9367 -0.7251 -1.8972,1-1|H 0.5365 -1.8348 -0.7691,1-1|H 1.7402 1.8489 0.415,2-1|H 1.7797 1.4595 -1.1667,2-1|H 1.9565 -0.8314 1.4207,0-1',
  '1,1-diaminobutan-2-ol|C4H12N2O|17889159|3d|19|18|O 0.522 1.5847 0.1622|N -1.524 -1.5067 -0.0896|N -2.1635 0.7817 -0.2011|C 0.2366 0.2388 -0.2321,0-1|C -1.1566 -0.1512 0.3033,1-1,2-1,3-1|C 1.3576 -0.6719 0.297,3-1|C 2.7279 -0.2755 -0.2397,5-1|H 0.2401 0.2186 -1.3292,3-1|H -1.1553 -0.0849 1.3976,4-1|H 1.1641 -1.7143 0.0211,5-1|H 1.3918 -0.6206 1.392,5-1|H 3.0068 0.7331 0.0808,6-1|H 2.7432 -0.307 -1.3338,6-1|H 3.4912 -0.9673 0.1303,6-1|H -2.4683 -1.7063 0.2372,1-1|H -1.5556 -1.5676 -1.1063,1-1|H -1.931 1.7286 0.0956,2-1|H -3.0655 0.5619 0.2189,2-1|H 0.5219 1.6157 1.1343,0-1',
  '1,1-diaminobutane-2,3-diol|C4H12N2O2|21693015|3d|20|19|O 0.2209 1.6532 -0.2663|O 1.3863 -0.759 -1.1937|N -1.6507 -1.47 0.4286|N -2.4115 0.7333 -0.0438|C -0.0122 0.3937 0.377,0-1|C 1.2397 -0.4895 0.2034,1-1,4-1|C -1.3034 -0.2078 -0.2127,2-1,3-1,4-1|C 2.5309 0.1461 0.7075,5-1|H -0.1473 0.6065 1.4451,4-1|H 1.0901 -1.4476 0.7132,5-1|H -1.1797 -0.3721 -1.2887,6-1|H 2.7802 1.0481 0.1387,7-1|H 3.3711 -0.5449 0.5781,7-1|H 2.4545 0.4054 1.7676,7-1|H -1.8016 -1.3155 1.4245,2-1|H -2.5371 -1.8052 0.0543,2-1|H -3.2659 0.3125 -0.4063,3-1|H -2.5721 0.8922 0.95,3-1|H 0.3834 1.476 -1.2088,0-1|H 2.1518 -1.3494 -1.2991,1-1',
  '1,1-diaminobutylamine|C4H13N3|22042018|3d|20|19|N 1.9311 -1.0925 -0.1245|N 1.0871 0.6231 1.2897|N 1.1502 0.9512 -1.0624|C 0.9347 -0.0331 -0.0068,0-1,1-1,2-1|C -0.4931 -0.6186 -0.0972,3-1|C -1.6211 0.4184 0.0161,4-1|C -2.9889 -0.2484 -0.0149,5-1|H -0.6098 -1.156 -1.0492,4-1|H -0.6295 -1.3711 0.6928,4-1|H -1.5436 0.9811 0.9519,5-1|H -1.5602 1.1392 -0.8067,5-1|H -3.1351 -0.7997 -0.9493,6-1|H -3.1039 -0.948 0.8192,6-1|H -3.7794 0.5046 0.0622,6-1|H 1.8069 -1.5791 -1.0114,0-1|H 1.7743 -1.7889 0.603,0-1|H 2.0507 0.9418 1.3837,1-1|H 0.5159 1.466 1.3178,1-1|H 2.1082 1.2933 -1.0066,2-1|H 1.0602 0.4997 -1.9715,2-1',
  '1,1-diaminoethane-1,2-diol|C2H8N2O2|18372051|3d|14|13|O -0.4106 0.1337 -1.4363|O 2.0177 0.0411 0.0030|N -0.4972 1.3185 0.6182|N -1.561 -0.7961 0.4192|C -0.4208 0.0055 -0.016,0-1,2-1,3-1|C 0.8719 -0.7027 0.4119,1-1,4-1|H 0.9441 -1.6864 -0.0668,5-1|H 0.9224 -0.8389 1.4987,5-1|H 0.3229 1.8663 0.3604,2-1|H -0.4564 1.2109 1.631,2-1|H -1.5555 -0.8745 1.4353,3-1|H -2.4215 -0.3079 0.176,3-1|H -1.2305 0.5973 -1.6763,0-1|H 2.7999 -0.4588 0.2929,1-1',
  '1,1-diaminoethanol|C2H8N2O|15405194|3d|13|12|O 0.1372 -0.0078 -1.4331|N -0.7429 1.1917 0.418|N -0.7429 -1.1871 0.4306|C -0.0236 -1.0E-4 -0.0179,0-1,1-1,2-1|C 1.3722 0.0032 0.6024,3-1|H 1.9463 0.8775 0.2719,4-1|H 1.3387 0.0091 1.698,4-1|H 1.9463 -0.8747 0.2813,4-1|H -0.2511 2.0236 0.0942,1-1|H -1.6584 1.2103 -0.0288,1-1|H -1.6584 -1.2106 -0.016,2-1|H -0.2511 -2.0224 0.1159,2-1|H -0.7572 -0.0098 -1.8136,0-1',
  '1,1-diaminoethyl(ethyl)amine|C4H13N3|19028362|3d|20|19|N 0.493 -0.5275 -0.2075|N -1.1543 0.1529 1.4237|N -1.7946 -1.0478 -0.5206|C -0.8734 -0.0354 9.0E-4,0-1,1-1,2-1|C 1.5582 0.3974 0.1548,0-1|C -1.1546 1.2735 -0.7504,3-1|C 2.9257 -0.2131 -0.101,4-1|H 0.6095 -1.4024 0.3025,0-1|H 1.4946 1.3152 -0.4385,4-1|H 1.4934 0.6747 1.2129,4-1|H -0.8923 1.1906 -1.8123,5-1|H -0.5959 2.1188 -0.3323,5-1|H -2.2173 1.5438 -0.698,5-1|H -2.1282 0.4279 1.5441,1-1|H -1.0487 -0.7395 1.9038,1-1|H -1.5934 -1.2119 -1.5062,2-1|H -1.6207 -1.9313 -0.0439,2-1|H 3.0729 -1.1191 0.4965,6-1|H 3.0505 -0.4749 -1.1571,6-1|H 3.7141 0.4981 0.1658,6-1',
  '1,1-diaminoethyl(methyl)amine|C3H11N3|21256209|3d|17|16|N -0.8699 -0.5465 0.5231|N 0.5478 -0.3386 -1.4223|N 1.4851 -0.6513 0.7354|C 0.3923 -0.0158 -0.0044,0-1,1-1,2-1|C 0.5261 1.5011 0.1894,3-1|C -2.0814 0.0511 -0.0212,0-1|H 0.3636 1.7873 1.2359,4-1|H -0.1906 2.0593 -0.4241,4-1|H 1.5261 1.8543 -0.0936,4-1|H -0.8911 -1.5527 0.3603,0-1|H 1.46 -0.0191 -1.7453,1-1|H 0.5443 -1.3512 -1.5346,1-1|H 1.3759 -0.4595 1.7304,2-1|H 1.4124 -1.6622 0.6309,2-1|H -2.1752 1.1048 0.2566,5-1|H -2.9519 -0.4634 0.3991,5-1|H -2.1384 -0.0442 -1.1097,5-1',
  '1,1-diaminoethylamine|C2H9N3|14495620|3d|14|13|N -0.4834 0.2429 1.3588|N -0.516 -1.2888 -0.4659|N -0.4977 1.0599 -0.8782|C -0.0164 -6.0E-4 -0.0010,0-1,1-1,2-1|C 1.5135 -0.0133 -0.0136,3-1|H 1.9255 0.9411 0.3372,4-1|H 1.915 -0.8019 0.6352,4-1|H 1.9076 -0.1886 -1.0225,4-1|H -0.1704 -0.5128 1.9667,0-1|H -1.5018 0.2151 1.3713,0-1|H -1.534 -1.2619 -0.4949,1-1|H -0.2074 -1.45 -1.4237,1-1|H -1.5161 1.0406 -0.8976,2-1|H -0.1905 0.8797 -1.8331,2-1',
  '1,1-diaminopropan-1-ol|C3H10N2O|20348136|3d|16|15|O 0.4563 0.1468 -1.4319|N 0.5588 1.3126 0.6304|N 1.5585 -0.8256 0.4232|C 0.4392 0.0080 -0.013,0-1,1-1,2-1|C -0.8719 -0.7023 0.3821,3-1|C -2.1409 0.0605 0.0092,4-1|H -0.9215 -1.6764 -0.1234,4-1|H -0.8934 -0.9008 1.4618,4-1|H -2.2237 0.9997 0.564,5-1|H -2.1726 0.2843 -1.0615,5-1|H -3.022 -0.543 0.2511,5-1|H 0.4322 1.2112 1.6364,1-1|H -0.1868 1.9271 0.3086,1-1|H 1.478 -1.7518 0.0055,2-1|H 1.5092 -0.9639 1.4318,2-1|H 1.2972 0.5804 -1.6546,0-1',
  '1,1-diaminopropan-2-ol|C3H10N2O|17882627|3d|16|15|O 1.3157 1.2511 -0.0906|N -1.494 1.1227 0.0831|N -1.422 -1.2502 0.067|C 0.6916 0.0343 0.3307,0-1|C -0.703 -0.0414 -0.3192,1-1,2-1,3-1|C 1.6116 -1.1165 -0.0711,3-1|H 0.6051 0.0678 1.4241,3-1|H -0.5995 -0.0131 -1.4106,4-1|H 1.7209 -1.1664 -1.16,5-1|H 1.2422 -2.0801 0.2908,5-1|H 2.6167 -0.9637 0.3377,5-1|H -2.3865 1.1077 -0.4083,1-1|H -1.0189 1.9758 -0.2091,1-1|H -0.9392 -2.0716 -0.2935,2-1|H -2.3408 -1.2478 -0.3739,2-1|H 2.1721 1.3151 0.3656,0-1',
  '1,1-diaminopropyl(methyl)amine|C4H13N3|21401783|3d|20|19|N -0.9466 -0.455 -0.7476|N -0.8963 1.2466 0.9582|N 0.4615 1.4366 -0.9621|C -0.0946 0.4791 -0.0012,0-1,1-1,2-1|C 1.0704 -0.1926 0.7715,3-1|C 2.0194 -1.0413 -0.0718,4-1|C -1.6139 -1.4734 0.0531,0-1|H 1.6724 0.58 1.2713,4-1|H 0.6771 -0.8236 1.5794,4-1|H -0.3908 -0.9116 -1.4698,0-1|H 1.4969 -1.8722 -0.5544,5-1|H 2.799 -1.4692 0.5673,5-1|H 2.5176 -0.4471 -0.8433,5-1|H -0.3111 1.9629 1.387,1-1|H -1.1973 0.6431 1.722,1-1|H 0.9606 0.935 -1.6951,2-1|H -0.308 1.9174 -1.426,2-1|H -2.2948 -1.0412 0.792,6-1|H -0.9051 -2.137 0.5563,6-1|H -2.2246 -2.0968 -0.6085,6-1',
  '1,1-diaminopropylamine|C3H11N3|19001091|3d|17|16|N -0.557 -0.9513 1.1033|N -1.5262 0.965 0.0945|N -0.5547 -0.7168 -1.2651|C -0.4327 -0.0020 0.0019,0-1,1-1,2-1|C 0.9016 0.7772 0.0661,3-1|C 2.169 -0.0721 -8.0E-4,4-1|H 0.9438 1.5067 -0.755,4-1|H 0.943 1.3646 0.9942,4-1|H 2.2308 -0.772 0.8375,5-1|H 2.2275 -0.6385 -0.9347,5-1|H 3.0507 0.5759 0.0467,5-1|H -0.4029 -0.4703 1.9884,0-1|H 0.1705 -1.6604 1.0334,0-1|H -1.4463 1.6447 -0.6607,1-1|H -1.4434 1.4932 0.9622,1-1|H 0.1484 -1.4524 -1.3136,2-1|H -1.4571 -1.1892 -1.2907,2-1',
  '1,1-diaminopropylurea|C4H12N4O|18954622|3d|21|20|O 1.7161 -0.2564 1.2064|N 0.4258 0.2853 -0.6572|N -1.8028 0.8729 -1.0872|N -0.7724 1.6067 0.918|N 2.6629 -0.1852 -0.8824|C -0.8744 0.494 -0.0243,1-1,2-1,3-1|C -1.3938 -0.7606 0.7105,5-1|C -1.5622 -1.9888 -0.1808,6-1|C 1.6008 -0.0679 -0.0031,0-2,1-1,4-1|H -0.7173 -1.0281 1.5316,6-1|H -2.3649 -0.5447 1.1772,6-1|H 0.4701 0.4099 -1.6635,1-1|H -2.3291 -1.8339 -0.9453,7-1|H -0.6244 -2.2583 -0.6759,7-1|H -1.8752 -2.8452 0.426,7-1|H -1.465 1.7243 -1.5337,2-1|H -1.805 0.159 -1.8138,2-1|H -0.4775 2.4421 0.4148,3-1|H -1.6944 1.8138 1.2995,3-1|H 2.5515 -0.0263 -1.8781,4-1|H 3.5897 -0.4367 -0.5553,4-1',
  '1,1-diaminourea|CH6N4O|18956492|3d|12|11|O 1.3416 -1.1471 2.0E-4|N -0.6716 0.0028 0|N -1.3027 1.2302 2.0E-4,1-1|N -1.4516 -1.1368 -1.0E-4,1-1|N 1.3687 1.135 -1.0E-4|C 0.7157 -0.0842 -2.0E-4,0-2,1-1,4-1|H -1.8042 1.3049 -0.8838,2-1|H -2.0164 1.1958 0.7267,2-1|H -1.9629 -1.1447 0.8814,3-1|H -2.1518 -1.0156 -0.7304,3-1|H 0.8559 2.0103 -6.0E-4,4-1|H 2.3816 1.1901 1.0E-4,4-1',
  '1,1-dibromoallene|C3H2Br2|20458568|3d|7|6|Br -1.3079 -1.6132 9.0E-4|Br -1.307 1.6138 9.0E-4|C -0.4245 -1.0E-4 -0.0020,0-1,1-1|C 0.8703 -3.0E-4 -6.0E-4,2-2|C 2.1692 -2.0E-4 9.0E-4,3-2|H 2.7208 -0.933 0.0038,4-1|H 2.7208 0.9326 -0.0018,4-1',
  '1,1-dibromoethane|C2H4Br2|11201|3d|8|7|Br -1.614 -0.8193 -0.125|Br 1.6135 -0.8201 -0.125|C 0 0.1221 0.4187,0-1,1-1|C 5.0E-4 1.5173 -0.1687,2-1|H 0 0.1466 1.5115,2-1|H -0.883 2.0804 0.1518,3-1|H 0.8843 2.0798 0.152,3-1|H 5.0E-4 1.4991 -1.2649,3-1',
  '1,1-dibromoethylene|C2H2Br2|11652|3d|6|5|Br 1.5899 0.8262 0|Br -1.5898 0.8264 0|C -1.0E-4 -0.157 0,0-1,1-1|C -1.0E-4 -1.4956 0,2-2|H -0.9249 -2.0637 1.0E-4,3-1|H 0.9246 -2.0639 0,3-1',
  '1,1-dibromoprop-1-ene|C3H4Br2|83226|3d|9|8|Br -2.0416 -0.9117 0|Br -0.4933 1.8452 0|C 2.1601 -0.1903 0|C 0.7613 -0.7207 0,2-1|C -0.3866 -0.0226 -1.0E-4,0-1,1-1,3-2|H 2.6903 -0.5541 -0.8859,2-1|H 2.6903 -0.5538 0.886,2-1|H 2.2184 0.9003 -2.0E-4,2-1|H 0.7051 -1.8087 1.0E-4,3-1',
  '1,1-dibromopropane|C3H6Br2|152925|3d|11|10|Br 2.0963 -0.8461 -0.0674|Br 0.3764 1.8675 -0.1326|C -0.7421 -0.7779 -0.2732|C 0.3914 -0.0093 0.3949,0-1,1-1,2-1|C -2.122 -0.2343 0.0783,2-1|H -0.6293 -0.7695 -1.3649,2-1|H -0.6997 -1.8304 0.0349,2-1|H 0.3173 -0.0334 1.4857,3-1|H -2.8938 -0.9114 -0.3031,4-1|H -2.2507 -0.1574 1.1626,4-1|H -2.3076 0.747 -0.3668,4-1',
  '1,1-dicarbamoylurea|C3H6N4O3|17973834|3d|16|15|O 2.0795 -0.9358 0.5201|O -1.8502 -1.3292 0.5201|O -0.2306 2.2675 0.5198|N 0.0015 0 0.0088|N 2.0067 1.0933 -0.5319|N -0.0575 -2.2836 -0.5311|N -1.95 1.1875 -0.5319|C 1.412 -0.0339 0.0087,0-2,3-1,4-1|C -0.7351 -1.2035 0.0088,1-2,3-1,5-1|C -0.6763 1.2377 0.0086,2-2,3-1,6-1|H 1.4772 1.8271 -0.9895,4-1|H 3.0166 1.1906 -0.5431,4-1|H 0.843 -2.1935 -0.9886,5-1|H -0.4796 -3.2062 -0.5421,5-1|H -2.3196 0.3621 -0.9908,6-1|H -2.5402 2.0128 -0.5428,6-1',
  '1,1-dichloro-1,2,2,2-tetrafluoro-ethane|C2Cl2F4|9775|3d|8|7|Cl -1.44 1.455 0.6037|Cl -1.438 -1.4559 0.5943|F -0.993 0.0060 -1.4608|F 1.356 1.0899 -0.5082|F 1.1151 -0.0084 1.3614|F 1.3385 -1.0918 -0.5139|C -0.7204 0.0024 -0.1277,0-1,1-1,2-1|C 0.7817 0.0028 0.0512,3-1,4-1,5-1,6-1',
  '1,1-dichloro-1,2,2,3-tetrafluoro-propane|C3H2Cl2F4|14794040|3d|11|10|Cl 1.5753 1.3381 -1.0946|Cl 1.5443 -1.5584 -0.7902|F -0.716 1.2 0.8882|F -0.7389 -0.9627 1.1156|F 1.7173 0.107 1.1393|F -2.6458 -0.0682 -0.494|C -0.4354 0.0355 0.2404,2-1,3-1|C 1.0615 -0.0111 -0.0505,0-1,1-1,4-1,6-1|C -1.3623 -0.0803 -0.9541,5-1,6-1|H -1.2274 -1.0194 -1.4957,8-1|H -1.2585 0.7618 -1.6425,8-1',
  '1,1-dichloro-1,2,2-trifluoro-ethane|C2HCl2F3|13132|3d|8|7|Cl -1.452 -1.4387 -0.4729|Cl -1.421 1.4732 -0.4209|F -0.471 -0.0263 1.4256|F 1.525 1.0857 -0.0614|F 1.5271 -1.0866 -0.0376|C -0.5562 -0.0013 0.0678,0-1,1-1,2-1|C 0.8479 -0.0061 -0.5006,3-1,4-1,5-1|H 0.875 -0.016 -1.5947,6-1',
  '1,1-dichloro-1,2,2-trifluoro-propane|C3H3Cl2F3|14618989|3d|11|10|Cl 1.4515 1.4567 -0.6549|Cl 1.4521 -1.4558 -0.6562|F -1.2702 1.0856 0.6386|F -1.2696 -1.0863 0.6382|F 1.0578 -4.0E-4 1.4059|C -0.7852 -1.0E-4 -0.0262,2-1,3-1|C 0.7366 1.0E-4 0.0806,0-1,1-1,4-1,5-1|C -1.373 3.0E-4 -1.426,5-1|H -1.0842 -0.8913 -1.9894,7-1|H -1.0846 0.8925 -1.9887,7-1|H -2.4666 1.0E-4 -1.3627,7-1',
  '1,1-dichloro-1,2,3,3-tetrafluoro-propane|C3H2Cl2F4|19816625|3d|11|10|Cl 1.5879 -1.6137 0.8698|Cl 2.4201 1.0842 0.1932|F -0.4439 1.6057 -0.1535|F 1.007 -0.4181 -1.3227|F -1.5792 -0.6357 -1.0779|F -2.5173 0.1395 0.7271|C -0.2019 0.4327 0.5076,2-1|C 1.1252 -0.1286 0.0017,0-1,1-1,3-1,6-1|C -1.3979 -0.4661 0.2547,4-1,5-1,6-1|H -0.148 0.6804 1.5736,6-1|H -1.3132 -1.4466 0.7293,8-1',
  '1,1-dichloro-1,2-difluoro-ethane|C2H2Cl2F2|33239|3d|8|7|Cl -1.8582 -0.7557 -0.5046|Cl -0.3483 1.7289 -0.334|F -0.2781 -0.1435 1.415|F 1.9883 -0.1262 -0.0845|C -0.3504 -0.0036 0.0636,0-1,1-1,2-1|C 0.8467 -0.6998 -0.5555,3-1,4-1|H 0.858 -0.6265 -1.6476,5-1|H 0.8816 -1.7555 -0.2695,5-1',
  '1,1-dichloro-1,2-difluoro-propane|C3H4Cl2F2|23208116|3d|11|10|Cl -1.6093 1.3089 -0.5098|Cl -0.7589 -0.3913 1.697|F 1.5413 -1.0352 -0.2167|F -1.0559 -1.1753 -0.7178|C 0.8651 0.1281 -0.459,2-1|C -0.5927 -0.0805 -0.0492,0-1,1-1,3-1,4-1|C 1.6104 1.2453 0.2555,4-1|H 0.9207 0.2864 -1.5418,4-1|H 1.6996 1.0491 1.3281,6-1|H 2.6333 1.309 -0.131,6-1|H 1.1309 2.217 0.11,6-1',
  '1,1-dichloro-1,3,3,3-tetrafluoro-propane|C3H2Cl2F4|116662|3d|11|10|Cl 1.3858 -1.7114 -0.0888|Cl 2.6974 0.7935 -0.7322|F 1.2219 0.4223 1.3253|F -2.3622 0.5948 -0.777|F -1.4562 0.4362 1.1986|F -1.4122 -1.2655 -0.1701|C -0.0092 0.593 -0.6747|C 1.2492 0.06 0.0139,0-1,1-1,2-1,6-1|C -1.3144 0.0771 -0.0949,3-1,4-1,5-1,6-1|H -0.0256 1.687 -0.5924,6-1|H 0.0165 0.3525 -1.7448,6-1',
  '1,1-dichloro-1,3,3-trifluoro-butane|C4H5Cl2F3|22027030|3d|14|13|Cl 1.4184 1.687 0.2142|Cl 2.692 -0.8691 0.7094|F -1.3862 -0.3112 -1.2602|F -1.3567 1.2788 0.2291|F 1.2455 -0.3496 -1.3361|C -0.0137 -0.636 0.6371|C -1.3165 -0.0671 0.0729,2-1,3-1,5-1|C 1.2598 -0.0722 -0.0041,0-1,1-1,4-1,5-1|C -2.5426 -0.6606 0.7377,6-1|H -0.0272 -1.7219 0.4768,5-1|H 0.0143 -0.4579 1.7197,5-1|H -3.4496 -0.2297 0.3012,8-1|H -2.5554 -0.4423 1.8099,8-1|H -2.5871 -1.744 0.59,8-1',
  '1,1-dichloro-1,3,3-trifluoro-propane|C3H3Cl2F3|23209027|3d|11|10|Cl 1.4054 0.522 -1.6395|Cl 2.4376 -0.9942 0.6113|F 0.9774 1.0965 0.8239|F -2.5543 -0.8245 -0.1555|F -1.649 1.0382 0.5071|C -0.2269 -0.8033 0.1294|C 1.072 -0.0036 0.0286,0-1,1-1,2-1,5-1|C -1.4621 -0.0312 -0.3053,3-1,4-1,5-1|H -0.3804 -1.1015 1.1744,5-1|H -0.1631 -1.7292 -0.4554,5-1|H -1.4274 0.3097 -1.3425,7-1',
  '1,1-dichloro-1,3-difluoro-propane|C3H4Cl2F2|14226151|3d|11|10|Cl 1.2572 -1.4592 0.8238|Cl 1.2348 1.4539 0.8481|F 1.6948 0.0179 -1.2148|F -2.8579 0.011 -0.1658|C -0.5649 -0.0044 -0.6208|C 0.8799 0.0025 -0.1216,0-1,1-1,2-1,4-1|C -1.644 -0.0217 0.4511,3-1,4-1|H -0.7272 0.8665 -1.2696,4-1|H -0.7154 -0.8645 -1.2866,4-1|H -1.589 0.8493 1.1087,6-1|H -1.6084 -0.9301 1.0579,6-1',
  '1,1-dichloro-1-fluoro-2-methyl-propane|C4H7Cl2F|21667893|3d|14|13|Cl -1.6804 1.226 -0.53|Cl -0.8296 -0.4596 1.6785|F -0.9946 -1.2195 -0.7594|C 0.8695 0.1841 -0.4272|C -0.599 -0.1184 -0.0579,0-1,1-1,2-1,3-1|C 1.4568 1.4148 0.2726,3-1|C 1.7774 -1.0275 -0.1765,3-1|H 0.9027 0.37 -1.5097,3-1|H 1.493 1.2873 1.3591,5-1|H 0.8809 2.3187 0.0538,5-1|H 2.4816 1.5955 -0.0708,5-1|H 1.8707 -1.2549 0.8902,6-1|H 1.3925 -1.9181 -0.684,6-1|H 2.7848 -0.838 -0.5633,6-1',
  '1,1-dichloro-1-fluoro-butane|C4H7Cl2F|2736825|3d|14|13|Cl -1.2957 -1.461 0.8118|Cl -1.2535 1.452 0.8566|F -1.7229 0.0335 -1.2153|C 0.5395 -0.0084 -0.6263|C 1.6242 -0.0407 0.4553,3-1|C -0.9069 0.0049 -0.1226,0-1,1-1,2-1,3-1|C 3.0154 0.0198 -0.1595,4-1|H 0.6707 -0.8696 -1.2952,3-1|H 0.6915 0.8725 -1.2646,3-1|H 1.543 -0.9561 1.051,4-1|H 1.5118 0.8053 1.1412,4-1|H 3.1518 0.9428 -0.732,6-1|H 3.1854 -0.8293 -0.8291,6-1|H 3.7778 -0.0086 0.6253,6-1',
  '1,1-dichloro-1-fluoro-ethane|C2H3Cl2F|15586|3d|8|7|Cl 1.456 -0.9123 0.2619|Cl -1.457 -0.9108 0.2621|F 1.0E-4 0.4636 -1.336|C 0 0.0629 -0.0358,0-1,1-1,2-1|C 9.0E-4 1.2967 0.8477,3-1|H 9.0E-4 1.0423 1.913,4-1|H 0.8785 1.9194 0.6412,4-1|H -0.8761 1.9204 0.6415,4-1',
  '1,1-dichloro-1-fluoro-propane|C3H5Cl2F|24653|3d|11|10|Cl 0.6775 1.4567 -0.8879|Cl 0.6778 -1.4566 -0.8879|F 1.3477 1.0E-4 1.1013|C -0.9651 -1.0E-4 0.7606|C 0.4174 0 0.104,0-1,1-1,2-1,3-1|C -2.1553 -1.0E-4 -0.1902,3-1|H -1.0426 -0.8714 1.4238,3-1|H -1.0427 0.8711 1.4239,3-1|H -3.0876 -3.0E-4 0.3844,5-1|H -2.1633 -0.8875 -0.8295,5-1|H -2.1636 0.8875 -0.8292,5-1',
  '1,1-dichloro-1-isocyano-ethane|C3H3Cl2N|21666689|3d|9|8|Cl 0.9939 -1.4571 0.7571|Cl 0.9941 1.4573 0.7565|N -1.0323 1.0E-4 0.0112|C 0.3975 0 -0.0742,0-1,1-1,2-1|C 0.8502 -4.0E-4 -1.5261,3-1|C -2.2033 0 0.0754,2-3|H 1.9426 -6.0E-4 -1.6113,4-1|H 0.4701 -0.8807 -2.0577,4-1|H 0.4703 0.8796 -2.0582,4-1',
  '1,1-dichloro-1-nitro-ethane|C2H3Cl2NO2|11674|3d|10|9|Cl 1.1094 0.7601 -1.4714|Cl 1.1086 0.7607 1.4714|O -1.5552 -1.0571 -1.0E-4|O -1.4335 1.1322 -3.0E-4|N -0.9162 0.0042 -1.0E-4,2-1,3-2|C 0.5977 -0.0801 1.0E-4,0-1,1-1,4-1|C 1.0893 -1.5199 5.0E-4,5-1|H 0.741 -2.0691 0.8835,6-1|H 0.7413 -2.0694 -0.8825,6-1|H 2.1849 -1.5625 6.0E-4,6-1',
  '1,1-dichloro-1-nitro-propane|C3H5Cl2NO2|61145|3d|13|12|Cl -0.2838 1.2258 1.472|Cl -0.2835 1.2259 -1.4719|O 1.3483 -1.5563 1.0E-4|O 2.1583 0.4804 -1.0E-4|N 1.2139 -0.3249 1.0E-4,2-1,3-2|C -1.2509 -0.8836 -1.0E-4|C -0.2018 0.2379 0,0-1,1-1,4-1,5-1|C -2.7006 -0.4052 -1.0E-4,5-1|H -1.1108 -1.5295 -0.8775,5-1|H -1.1109 -1.5296 0.8772,5-1|H -2.9301 0.1913 0.8875,7-1|H -2.93 0.1914 -0.8878,7-1|H -3.3747 -1.2682 -2.0E-4,7-1',
  '1,1-dichloro-1-nitroso-ethane|C2H3Cl2NO|120317|3d|9|8|Cl 1.2555 1.4533 -0.4059|Cl 1.2541 -1.4549 -0.4038|O -1.9805 3.0E-4 -0.0671|N -0.9482 -3.0E-4 -0.7463,2-2|C 0.3186 1.0E-4 0.0561,0-1,1-1,3-1|C 0.1005 0.0014 1.5669,4-1|H 1.0536 0.0015 2.1094,5-1|H -0.4614 0.885 1.8935,5-1|H -0.4621 -0.8812 1.8949,5-1',
  '1,1-dichloro-2,2,3,3-tetrafluoro-butane|C4H4Cl2F4|23036942|3d|14|13|Cl 1.5298 1.9314 -0.1547|Cl 2.8434 -0.6163 0.2713|F 0.1193 -1.7142 0.4234|F 0.3747 -0.6137 -1.4382|F -2.1323 -0.6479 -0.5629|F -1.3025 1.3577 -0.5432|C 0.1515 -0.4562 -0.1041,2-1,3-1|C -1.2326 0.1523 0.074,4-1,5-1,6-1|C 1.3246 0.2975 0.5206,0-1,1-1,6-1|C -1.6758 0.3093 1.5138,7-1|H 1.2006 0.3904 1.6026,8-1|H -2.7078 0.6742 1.5463,9-1|H -1.6493 -0.6477 2.0435,9-1|H -1.0574 1.0359 2.0485,9-1',
  '1,1-dichloro-2,2,3,3-tetrafluoro-propane|C3H2Cl2F4|77685|3d|11|10|Cl 2.5778 0.7751 0.4674|Cl 1.648 -1.765 -0.5846|F 0.1712 0.8278 -1.3402|F -0.3073 1.4119 0.7045|F -1.6199 -0.9103 1.135|F -2.332 0.2121 -0.5892|C -0.0491 0.3383 -0.0925,2-1,3-1|C 1.2028 -0.3648 0.4216,0-1,1-1,6-1|C -1.2915 -0.5252 -0.1219,4-1,5-1,6-1|H 1.0539 -0.7185 1.4459,7-1|H -1.1975 -1.4073 -0.7594,8-1',
  '1,1-dichloro-2,2,3-trifluoro-propane|C3H3Cl2F3|14794047|3d|11|10|Cl -1.6032 1.7963 -0.0657|Cl -2.3283 -1.0132 -0.0318|F 0.5589 -1.4622 0.4777|F 0.2853 -0.2783 -1.3326|F 2.5518 0.2716 -0.063|C 0.2715 -0.2111 0.0238,2-1,3-1|C -1.1182 0.1833 0.5129,0-1,1-1,5-1|C 1.3822 0.7138 0.4788,4-1,5-1|H -1.154 0.1917 1.6061,6-1|H 1.2433 1.7398 0.131,7-1|H 1.4953 0.7038 1.5662,7-1',
  '1,1-dichloro-2,2-difluoro-butane|C4H6Cl2F2|21732992|3d|14|13|Cl -1.6164 -1.8067 -0.0699|Cl -2.3599 0.9968 -0.0207|F 0.248 0.2892 -1.3372|F 0.5191 1.4686 0.4761|C 0.2476 0.2141 0.0195,2-1,3-1|C 1.3731 -0.7141 0.4714,4-1|C -1.1384 -0.1932 0.5137,0-1,1-1,4-1|C 2.727 -0.2547 -0.053,5-1|H 1.4107 -0.7443 1.5662,5-1|H 1.2042 -1.7336 0.1101,5-1|H -1.1693 -0.2063 1.607,6-1|H 2.7421 -0.2426 -1.1475,7-1|H 3.5146 -0.9335 0.289,7-1|H 2.9679 0.7509 0.3059,7-1',
  '1,1-dichloro-2,2-difluoro-ethane|C2H2Cl2F2|33240|3d|8|7|Cl 0.7553 1.6474 0.511|Cl 1.9564 -0.9084 -0.1947|F -1.7554 0.3569 -0.553|F -0.8362 -0.8214 1.032|C 0.605 0.2057 -0.5183,0-1,1-1|C -0.7251 -0.4802 -0.277,2-1,3-1,4-1|H 0.6801 0.5398 -1.5567,4-1|H -0.8451 -1.3825 -0.8839,5-1',
  '1,1-dichloro-2,2-difluoro-ethylene|C2Cl2F2|6592|3d|6|5|Cl 1.4912 1.4775 -1.0E-4|Cl 1.491 -1.4776 1.0E-4|F -1.4222 -1.1642 -2.0E-4|F -1.422 1.1643 0|C 0.5991 -1.0E-4 -1.0E-4,0-1,1-1|C -0.7371 1.0E-4 2.0E-4,2-1,3-1,4-2',
  '1,1-dichloro-2,2-difluoro-propane|C3H4Cl2F2|14794048|3d|11|10|Cl 1.5869 1.5453 0.0628|Cl 1.7266 -1.3524 -0.0131|F -1.2029 -1.1998 -0.4595|F -0.6586 -0.1231 1.3532|C -0.6563 -0.039 -0.0027,2-1,3-1|C 0.7741 0.0716 -0.5193,0-1,1-1,4-1|C -1.5698 1.0974 -0.4214,4-1|H 0.789 0.0872 -1.613,5-1|H -2.5925 0.8909 -0.0881,6-1|H -1.5952 1.2013 -1.5104,6-1|H -1.2707 2.0493 0.026,6-1',
  '1,1-dichloro-2,3,3,3-tetrafluoro-prop-1-ene|C3Cl2F4|10986936|3d|9|8|Cl -2.8783 -0.6027 3.0E-4|Cl -1.3677 1.9264 0.0015|F 2.13 -0.8969 -0.0067|F 1.3899 0.8265 1.0975|F 1.3969 0.8599 -1.0787|F -0.2944 -1.8637 -0.0056|C 1.1711 0.0631 -0.0040,2-1,3-1,4-1|C -0.2042 -0.5109 -0.0034,5-1,6-1|C -1.3434 0.1982 -7.0E-4,0-1,1-1,7-2',
  '1,1-dichloro-2,4-difluoro-butane|C4H6Cl2F2|18319357|3d|14|13|Cl 2.5478 -1.3093 -0.2342|Cl 2.0801 1.5249 0.1787|F 0.0733 -0.498 1.2669|F -2.8003 -0.7133 -0.3734|C 0.0305 -0.2938 -0.0805,2-1|C -1.0001 0.8002 -0.372,4-1|C 1.4363 0.0448 -0.5773,0-1,1-1,4-1|C -2.3675 0.4444 0.1918,3-1,5-1|H -0.3038 -1.2342 -0.5344,4-1|H -0.6976 1.7524 0.0749,5-1|H -1.0775 0.9419 -1.4558,5-1|H 1.4363 0.2013 -1.6599,6-1|H -3.098 1.2249 -0.0394,7-1|H -2.3358 0.3029 1.276,7-1',
  '1,1-dichloro-2-fluoro-but-1-ene|C4H5Cl2F|14973829|3d|12|11|Cl -2.4342 0.5009 0.3561|Cl -0.9206 -1.9701 -0.151|F 0.1543 1.8016 -0.0817|C 1.5599 -0.1132 -0.5625|C 2.3545 -0.4305 0.6944,3-1|C 0.2095 0.4529 -0.2232,2-1,3-1|C -0.9235 -0.2415 -0.0321,0-1,1-1,5-2|H 1.4801 -1.0061 -1.1914,3-1|H 2.1053 0.6275 -1.159,3-1|H 2.4864 0.462 1.3155,4-1|H 3.3483 -0.804 0.4271,4-1|H 1.8593 -1.1966 1.3002,4-1',
  '1,1-dichloro-2-fluoro-buta-1,3-diene|C4H3Cl2F|20274740|3d|10|9|Cl 2.2913 -1.0356 2.0E-4|Cl 1.5443 1.8084 1.0E-4|F -0.5265 -1.5544 1.0E-4|C -0.256 -0.2253 -2.0E-4,2-1|C -1.4108 0.6468 1.0E-4,3-1|C 1.0312 0.1565 -3.0E-4,0-1,1-1,3-2|C -2.6736 0.2037 1.0E-4,4-2|H -1.2525 1.7208 2.0E-4,4-1|H -3.4989 0.9082 3.0E-4,6-1|H -2.916 -0.8535 -1.0E-4,6-1',
  '1,1-dichloro-2-fluoro-ethane|C2H3Cl2F|67936|3d|8|7|Cl -1.0628 -1.4556 -0.2796|Cl -1.0626 1.4557 -0.2796|F 1.562 -1.0E-4 -0.6278|C -0.4764 1.0E-4 0.5593,0-1,1-1|C 1.0398 -1.0E-4 0.6278,2-1,3-1|H -0.9053 1.0E-4 1.5651,3-1|H 1.4172 0.8862 1.1476,4-1|H 1.417 -0.8865 1.1475,4-1',
  '1,1-dichloro-2-fluoro-ethylene|C2HCl2F|10931411|3d|6|5|Cl -1.959 -0.7393 0|Cl -0.2996 1.7105 0|F 1.944 -0.209 0|C -0.3968 -0.0113 1.0E-4,0-1,1-1|C 0.7113 -0.7509 -1.0E-4,2-1,3-2|H 0.766 -1.8299 -1.0E-4,4-1',
  '1,1-dichloro-2-fluoro-prop-1-ene|C3H3Cl2F|521133|3d|9|8|Cl 1.6355 1.3323 1.0E-4|Cl 1.4189 -1.601 -1.0E-4|F -1.227 1.32 -1.0E-4|C -1.7268 -1.0428 1.0E-4|C -0.7182 0.0621 -1.0E-4,2-1,3-1|C 0.6177 -0.0706 1.0E-4,0-1,1-1,4-2|H -1.2879 -2.0431 9.0E-4,3-1|H -2.3634 -0.9566 -0.886,3-1|H -2.3641 -0.9556 0.8857,3-1',
  '1,1-dichloro-2-hydroperoxy-ethylene|C2H2Cl2O2|20741235|3d|8|7|Cl 2.1937 1.2028 0|Cl 1.326 -1.6227 0|O -1.4317 -0.4448 0|O -2.6193 0.3863 0,2-1|C -0.3757 0.4257 0,2-1|C 0.9071 0.0528 0,0-1,1-1,4-2|H -0.6643 1.4693 3.0E-4,4-1|H -2.8266 0.2684 -0.9432,3-1',
  '1,1-dichloro-2-isocyanato-ethane|C3H3Cl2NO|20482110|3d|10|9|Cl -2.0511 -1.444 0.39|Cl -2.0094 1.4742 0.3818|O 3.0574 0.013 0.0139|N 0.7374 -0.0257 0.3823|C -0.0698 -0.017 -0.842,3-1|C -1.5598 0.0059 -0.5215,0-1,1-1,4-1|C 1.8953 -0.0064 0.1955,2-2,3-2|H 0.1532 -0.9064 -1.4483,4-1|H 0.1773 0.8611 -1.4556,4-1|H -2.1384 0.0114 -1.4497,5-1',
  '1,1-dichloro-2-isocyanato-ethylene|C3HCl2NO|5324795|3d|8|7|Cl 2.5947 1.3208 1.0E-4|Cl 1.9218 -1.555 3.0E-4|O -3.0643 0.4071 3.0E-4|N -0.923 -0.5603 -3.0E-4|C 0.0757 0.3706 2.0E-4,3-1|C 1.3842 0.0881 -5.0E-4,0-1,1-1,4-2|C -1.989 -0.0713 -1.0E-4,2-2,3-2|H -0.2077 1.4255 4.0E-4,4-1',
  '1,1-dichloro-2-methoxy-ethane|C3H6Cl2O|118742|3d|12|11|Cl 1.5816 1.4432 0.3721|Cl 1.5405 -1.4717 0.3625|O -1.1796 0.0249 0.4179|C -0.4326 0.0184 -0.7911,2-1|C 1.0682 -0.0044 -0.5287,0-1,1-1,3-1|C -2.5781 -0.0104 0.1674,2-1|H -0.6901 0.9098 -1.3768,3-1|H -0.7113 -0.8616 -1.3847,3-1|H 1.6147 -0.0089 -1.476,4-1|H -2.8868 0.8654 -0.4116,5-1|H -3.0999 0.0051 1.128,5-1|H -2.8502 -0.9284 -0.3623,5-1',
  '1,1-dichloro-2-methoxy-ethylene|C3H4Cl2O|21675634|3d|10|9|Cl -2.238 1.155 0|Cl -1.2775 -1.6405 0|O 1.404 -0.3447 0|C 2.6701 0.3192 0,2-1|C 0.3557 0.463 0,2-1|C -0.9143 0.048 0,0-1,1-1,4-2|H 3.4535 -0.4441 1.0E-4,3-1|H 2.7838 0.9335 0.8997,3-1|H 2.7838 0.9333 -0.8997,3-1|H 0.5933 1.5193 0,4-1',
  '1,1-dichloro-2-methyl-prop-1-ene|C4H6Cl2|134271|3d|12|11|Cl 1.5834 -1.4598 0|Cl 1.5838 1.4596 1.0E-4|C -0.706 0 0|C -1.5523 1.2524 -1.0E-4,2-1|C -1.5524 -1.2522 1.0E-4,2-1|C 0.6435 0 -1.0E-4,0-1,1-1,2-2|H -0.9778 2.1813 -3.0E-4,3-1|H -2.1939 1.2696 -0.8879,3-1|H -2.1936 1.2699 0.8878,3-1|H -2.1939 -1.2696 -0.8878,4-1|H -0.978 -2.1812 1.0E-4,4-1|H -2.1939 -1.2695 0.8879,4-1',
  '1,1-dichloro-2-methyl-propane|C4H8Cl2|11664|3d|14|13|Cl -1.9656 0.9437 0.3667|Cl -0.9489 -1.5545 -0.7208|C 0.7355 0.3988 0.3219|C -0.6508 -0.2615 0.4719,0-1,1-1,2-1|C 0.9666 1.0772 -1.0333,2-1|C 1.8632 -0.6037 0.5936,2-1|H 0.814 1.1784 1.0923,2-1|H -0.7368 -0.7221 1.4607,3-1|H 1.9475 1.5654 -1.0521,4-1|H 0.9426 0.3585 -1.8586,4-1|H 0.2184 1.8502 -1.232,4-1|H 2.8322 -0.0932 0.619,5-1|H 1.723 -1.0947 1.5624,5-1|H 1.9183 -1.3782 -0.1781,5-1',
  '1,1-dichloro-2-nitro-ethane|C2H3Cl2NO2|12231749|3d|10|9|Cl -2.6902 -0.7092 0.1972|Cl -1.1085 1.7021 -0.1488|O 2.0253 0.3586 0.882|O 1.5888 -0.3648 -1.1529|N 1.2965 -0.1966 0.0429,2-1,3-2|C -0.0056 -0.7148 0.5033,4-1|C -1.1063 -0.0753 -0.3237,0-1,1-1,5-1|H -0.1021 -0.4916 1.5717,5-1|H 0.03 -1.8015 0.3718,5-1|H -1.0063 -0.298 -1.3903,6-1',
  '1,1-dichloro-2-nitro-ethylene|C2HCl2NO2|12219571|3d|8|7|Cl 2.6749 -0.7216 2.0E-4|Cl 1.0239 1.7188 -7.0E-4|O -1.7802 0.021 1.1012|O -1.7802 0.0193 -1.1014|N -1.2611 -0.218 1.0E-4,2-1,3-2|C 0.0278 -0.8101 6.0E-4,4-1|C 1.0948 -0.0094 0,0-1,1-1,5-2|H -0.0064 -1.8893 0.0010,5-1',
  '1,1-dichloro-2-nitro-prop-1-ene|C3H3Cl2NO2|21698186|3d|11|10|Cl -1.0178 1.9805 -3.0E-4|Cl -2.7042 -0.4179 9.0E-4|O 1.7495 0.3463 1.1018|O 1.7498 0.3486 -1.1006|N 1.2513 0.0935 3.0E-4,2-1,3-2|C -0.0231 -0.5554 -5.0E-4,4-1|C 0.0935 -2.0405 -0.0013,5-1|C -1.099 0.2449 -2.0E-4,0-1,1-1,5-2|H 0.6336 -2.3875 -0.8892,6-1|H 0.6323 -2.3886 0.8869,6-1|H -0.8807 -2.5377 -0.0025,6-1',
  '1,1-dichloro-3,3,3-trifluoro-2-methyl-prop-1-ene|C4H3Cl2F3|19781243|3d|12|11|Cl 1.3654 -1.9156 -0.0032|Cl 2.9197 0.5613 -0.0027|F -2.1525 0.8206 0.0043|F -1.3665 -0.8875 -1.0859|F -1.3399 -0.8944 1.0878|C 0.21 0.5439 -4.0E-4|C -1.1535 -0.0999 0.0018,2-1,3-1,4-1,5-1|C 0.1688 2.0525 5.0E-4,5-1|C 1.3485 -0.181 -0.0022,0-1,1-1,5-2|H -0.3641 2.4115 -0.8867,7-1|H -0.3603 2.4106 0.8903,7-1|H 1.1508 2.5304 -0.0015,7-1',
  '1,1-dichloro-3,3,3-trifluoro-prop-1-ene|C3HCl2F3|120252|3d|9|8|Cl -2.8581 1.0144 0.0119|Cl -1.5941 -1.6405 -0.0044|F 2.1051 1.0823 0.0184|F 1.3699 -0.6255 -1.114|F 1.4325 -0.7064 1.0579|C 1.159 0.1078 0.0096,2-1,3-1,4-1|C -0.2129 0.6946 0.0139,5-1|C -1.4012 0.0731 0.0066,0-1,1-1,6-2|H -0.2158 1.7847 0.0223,6-1',
  '1,1-dichloro-3,3-difluoro-but-1-ene|C4H4Cl2F2|18671001|3d|12|11|Cl -2.93 0.92 -0.0329|Cl -1.4739 -1.636 0.0144|F 2.0047 0.9514 0.6784|F 1.2044 -1.0618 0.6999|C 1.1479 0.1168 0.0239,2-1,3-1|C 1.6883 -0.106 -1.3762,4-1|C -0.2268 0.7193 0.0059,4-1|C -1.4146 0.0963 -0.0136,0-1,1-1,6-2|H 2.7047 -0.5105 -1.3225,5-1|H 1.0785 -0.8246 -1.9332,5-1|H 1.7377 0.832 -1.939,5-1|H -0.2321 1.809 -0.0088,6-1',
  '1,1-dichloro-3,3-difluoro-propane|C3H4Cl2F2|14961193|3d|11|10|Cl -1.5513 -1.5688 0.5009|Cl -2.5936 1.0598 -0.1603|F 2.3581 0.4907 0.6847|F 1.6055 -0.4038 -1.1496|C 0.0543 0.6453 0.2773|C -1.1856 -0.0256 -0.3115,0-1,1-1,4-1|C 1.3126 -0.1975 0.1584,2-1,3-1,4-1|H 0.2308 1.5963 -0.2411,4-1|H -0.1038 0.897 1.3335,4-1|H -1.0469 -0.2367 -1.3759,5-1|H 1.2502 -1.1624 0.6668,6-1',
  '1,1-dichloro-3,3-dimethyl-urea|C3H6Cl2N2O|12279597|3d|14|13|Cl 1.2333 1.7252 0.7477|Cl 2.6696 -0.5076 -0.4549|O -0.0285 -1.8449 0.1092|N -1.225 0.1065 -0.1208|N 1.1577 0.1193 0.1,0-1,1-1|C -1.2865 1.3835 -0.8272,3-1|C -2.4922 -0.3732 0.4139,3-1|C -0.0283 -0.6087 0.0321,2-2,3-1,4-1|H -0.394 1.558 -1.4329,5-1|H -1.4425 2.1905 -0.1062,5-1|H -2.1418 1.3588 -1.5109,5-1|H -3.1747 -0.5733 -0.4168,6-1|H -2.916 0.3948 1.0671,6-1|H -2.3449 -1.2912 0.9891,6-1',
  '1,1-dichloro-3-ethyl-3-nitroso-urea|C3H5Cl2N3O2|21868330|3d|15|14|Cl 1.8789 -1.6262 0.8156|Cl 3.1757 0.502 -0.688|O 0.5646 1.9044 0.061|O -1.9307 -1.8681 -0.4078|N -0.6703 -0.0291 0.1071|N 1.732 -0.0674 0.0687,0-1,1-1|N -0.8001 -1.3802 -0.5108,3-2,4-1|C -1.851 0.5462 0.7421,4-1|C -2.6454 1.3532 -0.2666,7-1|C 0.5462 0.6651 0.0786,2-2,4-1,5-1|H -2.4634 -0.2301 1.2121,7-1|H -1.5153 1.2155 1.5435,7-1|H -2.0448 2.1588 -0.7013,8-1|H -3.0003 0.7232 -1.0889,8-1|H -3.5185 1.8052 0.2144,8-1',
  '1,1-dichloro-3-fluoro-buta-1,3-diene|C4H3Cl2F|23270407|3d|10|9|Cl 2.7268 0.918 -1.0E-4|Cl 1.2414 -1.6183 1.0E-4|F -1.4234 -1.1911 -1.0E-4|C 0.01 0.7441 0|C -1.3121 0.1552 1.0E-4,2-1,3-1|C 1.197 0.1174 0,0-1,1-1,3-2|C -2.4397 0.8748 0,4-2|H 0.0234 1.8342 -1.0E-4,3-1|H -3.4044 0.3786 -1.0E-4,6-1|H -2.431 1.9597 0,6-1',
  '1,1-dichloro-3-fluoro-prop-1-ene|C3H3Cl2F|21459282|3d|9|8|Cl 2.5123 0.4366 -0.1498|Cl 0.471 -1.6555 0.1647|F -2.0579 -0.4665 -0.2983|C -1.6224 0.719 0.2019,2-1|C -0.148 0.9337 0.0567,3-1|C 0.845 0.0326 0.0247,0-1,1-1,4-2|H -2.1564 1.5027 -0.3443,3-1|H -1.9154 0.78 1.2542,3-1|H 0.1334 1.9843 -0.0164,4-1',
  '1,1-dichloro-3-fluoro-propane|C3H5Cl2F|20348450|3d|11|10|Cl -1.6042 -1.4662 0.3482|Cl -1.6303 1.4487 0.3518|F 2.5997 -0.0077 0.099|C 0.4254 0.0109 -0.7627|C -1.0848 -0.0029 -0.5238,0-1,1-1,3-1|C 1.2943 0.0172 0.4875,2-1,3-1|H 0.7051 -0.8581 -1.3722,3-1|H 0.6913 0.8843 -1.3721,3-1|H -1.6057 -0.0064 -1.4856,4-1|H 1.1242 -0.8612 1.115,5-1|H 1.1473 0.9187 1.0877,5-1',
  '1,1-dichloro-3-hydroxy-acetone|C3H4Cl2O2|9920412|3d|11|10|Cl 1.6333 -1.5638 -0.5637|Cl 2.1771 1.1295 0.4308|O -2.6881 -0.0256 0.0283|O -0.4212 1.0524 -0.898|C -0.2871 0.1875 -0.0319,3-2|C -1.4829 -0.5319 0.5621,2-1,4-1|C 1.069 -0.2483 0.4723,0-1,1-1,4-1|H -1.4915 -0.3995 1.6476,5-1|H -1.4192 -1.5961 0.3213,5-1|H 1.0003 -0.599 1.5054,6-1|H -2.7718 0.8984 0.3198,2-1',
  '1,1-dichloro-3-imino-acetone|C3H3Cl2NO|21442079|3d|10|9|Cl -2.3935 -0.7544 0.3349|Cl -1.1809 1.7445 -0.5465|O 0.2992 -1.2871 -0.8594|N 2.4857 0.4379 -0.056|C -0.9834 0.308 0.465,0-1,1-1|C 0.2458 -0.4209 9.0E-4,2-2,4-1|C 1.5271 -0.0279 0.6612,3-2,5-1|H -0.8829 0.6093 1.5112,4-1|H 1.5787 -0.1595 1.7525,6-1|H 3.2859 0.6583 0.5469,3-1',
  '1,1-dichloro-4-fluoro-butane|C4H7Cl2F|22321169|3d|14|13|Cl -2.3066 -1.3259 -0.1335|Cl -1.9198 1.5445 -0.4701|F 2.7589 0.5632 0.2851|C -0.0141 -0.0563 0.6987|C 0.7654 -0.3133 -0.5981,3-1|C -1.5265 0.1283 0.5354,0-1,1-1,3-1|C 2.2427 -0.5405 -0.3176,2-1,4-1|H 0.3973 0.8346 1.191,3-1|H 0.1624 -0.8918 1.389,3-1|H 0.6676 0.5508 -1.2639,4-1|H 0.3694 -1.1875 -1.1244,4-1|H -1.9775 0.3041 1.5165,5-1|H 2.7951 -0.7063 -1.2468,6-1|H 2.4015 -1.3961 0.3452,6-1',
  '1,1-dichloroacetone|C3H4Cl2O|10567|3d|10|9|Cl -1.7113 1.1644 0.4073|Cl -1.213 -1.5445 -0.5674|O 0.9115 1.0181 -0.8862|C 0.738 0.1656 -0.0148,2-2|C -0.6339 -0.237 0.471,0-1,1-1,3-1|C 1.9086 -0.5665 0.59,3-1|H -0.5881 -0.5845 1.5065,4-1|H 2.8422 -0.167 0.184,5-1|H 1.845 -1.6303 0.3496,5-1|H 1.9099 -0.4236 1.6736,5-1',
  '1,1-dichloroallene|C3H2Cl2|552405|3d|7|6|Cl -1.2693 -1.4944 1.0E-4|Cl -1.2688 1.4946 1.0E-4|C -0.4499 1.0E-4 -2.0E-4,0-1,1-1|C 0.8447 -1.0E-4 -1.0E-4,2-2|C 2.1433 -2.0E-4 1.0E-4,3-2|H 2.6949 -0.9329 7.0E-4,4-1|H 2.695 0.9326 -4.0E-4,4-1',
  '1,1-dichlorobut-1-ene|C4H6Cl2|3033841|3d|12|11|Cl 2.4291 0.7604 -0.2996|Cl 0.8527 -1.7012 0.0634|C -1.5829 0.1951 0.5905|C -2.3893 -0.0174 -0.6816,2-1|C -0.2135 0.733 0.2828,2-1|C 0.9038 0.0301 0.0445,0-1,1-1,4-2|H -1.5309 -0.7393 1.1596,2-1|H -2.1018 0.9121 1.2378,2-1|H -3.3939 -0.3758 -0.4348,3-1|H -2.4938 0.9162 -1.2448,3-1|H -1.919 -0.7589 -1.3359,3-1|H -0.1512 1.8199 0.2457,4-1',
  '1,1-dichlorobuta-1,2-diene|C4H4Cl2|542837|3d|10|9|Cl -1.3738 1.7063 1.0E-4|Cl -2.1494 -1.1806 5.0E-4|C 2.6786 0.3344 4.0E-4|C 1.5362 -0.6251 -2.0E-4,2-1|C 0.2793 -0.2856 -4.0E-4,3-2|C -0.9709 0.0506 -5.0E-4,0-1,1-1,4-2|H 3.2994 0.1759 0.8875,2-1|H 3.2999 0.1764 -0.8864,2-1|H 2.3386 1.375 7.0E-4,2-1|H 1.7838 -1.6826 -5.0E-4,3-1',
  '1,1-dichlorobuta-1,3-diene|C4H4Cl2|22429|3d|10|9|Cl -2.361 1.0639 1.0E-4|Cl -1.235 -1.6563 1.0E-4|C 0.3004 0.5227 1.0E-4|C 1.5151 -0.2645 -2.0E-4,2-1|C -0.9577 0.0555 -3.0E-4,0-1,1-1,2-2|C 2.7381 0.2787 1.0E-4,3-2|H 0.4423 1.6028 3.0E-4,2-1|H 1.4507 -1.3475 -8.0E-4,3-1|H 3.6183 -0.3558 -1.0E-4,5-1|H 2.8917 1.3527 7.0E-4,5-1',
  '1,1-dichlorobutane|C4H8Cl2|10926|3d|14|13|Cl -1.6676 -1.4434 -0.3606|Cl -1.6258 1.4718 -0.3541|C 0.3895 -0.0175 0.7768|C 1.2743 -0.0275 -0.4757,2-1|C -1.1207 0.0047 0.5195,0-1,1-1,2-1|C 2.7504 0.012 -0.1059,3-1|H 0.6305 -0.8977 1.3873,2-1|H 0.6514 0.8557 1.3888,2-1|H 1.0532 0.8358 -1.1119,3-1|H 1.0855 -0.9274 -1.0707,3-1|H -1.6507 0.0102 1.4764,4-1|H 3.3676 4.0E-4 -1.0097,5-1|H 3.0252 -0.8546 0.5041,5-1|H 2.99 0.9196 0.4572,5-1',
  '1,1-dichloroethane-1,2-diol|C2H4Cl2O2|18924118|3d|10|9|Cl -0.5884 -1.4571 0.9147|Cl -0.5883 1.4574 0.9143|O -1.4167 -2.0E-4 -1.0777|O 2.0287 0 0.1366|C -0.3937 0 -0.0913,0-1,1-1,2-1|C 0.9585 -1.0E-4 -0.7967,3-1,4-1|H 1.0566 0.8793 -1.4443,5-1|H 1.0566 -0.8798 -1.444,5-1|H -2.2618 2.0E-4 -0.5975,2-1|H 2.855 2.0E-4 -0.3761,3-1',
  '1,1-dichloroethane|C2H4Cl2|6365|3d|8|7|Cl 1.4562 -0.7898 -0.1248|Cl -1.4564 -0.7894 -0.1249|C 0 0.0839 0.4042,0-1,1-1|C 3.0E-4 1.4954 -0.1545,2-1|H 0 0.1026 1.4977,2-1|H 4.0E-4 1.4989 -1.2504,3-1|H -0.8828 2.0487 0.1834,3-1|H 0.8834 2.0484 0.1836,3-1',
  '1,1-dichloroethanol|C2H4Cl2O|18997885|3d|9|8|Cl -1.4566 -0.9264 -0.2268|Cl 1.4561 -0.927 -0.2272|O 4.0E-4 0.5418 1.359|C 1.0E-4 0.0631 0.0229,0-1,1-1,2-1|C 1.0E-4 1.2484 -0.9279,3-1|H -0.0043 0.9349 -1.9775,4-1|H -0.8737 1.8878 -0.7554,4-1|H 0.8778 1.8844 -0.7628,4-1|H 0.8806 0.9197 1.5255,2-1',
  '1,1-dichloroethylamine|C2H5Cl2N|23290949|3d|10|9|Cl -1.4566 -0.8926 0.3158|Cl 1.4585 -0.8898 0.3159|N -5.0E-4 0.3728 -1.4361|C 3.0E-4 0.0688 -0.0155,0-1,1-1,2-1|C -0.0017 1.3408 0.82,3-1|H -0.0016 1.1139 1.8927,4-1|H 0.8806 1.9586 0.6143,4-1|H -0.8857 1.9562 0.6139,4-1|H 0.8129 0.943 -1.6641,2-1|H -0.8154 0.941 -1.6637,2-1',
  '1,1-dichloroethylene|C2H2Cl2|6366|3d|6|5|Cl 1.4796 0.7772 0|Cl -1.4801 0.7766 0|C 0 -0.1088 2.0E-4,0-1,1-1|C 4.0E-4 -1.445 -1.0E-4,2-2|H -0.9248 -2.0125 -1.0E-4,3-1|H 0.926 -2.012 -1.0E-4,3-1',
  '1,1-dichlorohydrazine|Cl2H2N2|11263476|3d|6|5|Cl 1.4455 0.7638 0.1163|Cl -1.4459 0.7632 0.1163|N 0 -0.1073 -0.3871,0-1,1-1|N 4.0E-4 -1.4197 0.1544,2-1|H -0.037 -1.3582 1.1708,3-1|H -0.8538 -1.8958 -0.1316,3-1',
  '1,1-dichloroprop-1-en-2-ol|C3H4Cl2O|45085256|3d|10|9|Cl 1.6906 -1.3321 0|Cl 1.4066 1.5915 0|O -1.3412 -1.2998 0|C -0.707 -0.0675 0,2-1|C -1.6833 1.0702 0,3-1|C 0.6344 0.0376 1.0E-4,0-1,1-1,3-2|H -2.3234 1.0136 -0.8872,4-1|H -2.3237 1.0134 0.887,4-1|H -1.2197 2.0592 2.0E-4,4-1|H -2.3024 -1.1521 -1.0E-4,2-1',
  '1,1-dichloroprop-1-ene|C3H4Cl2|11245|3d|9|8|Cl -1.93 -0.8623 4.0E-4|Cl -0.5 1.7132 0|C 2.1206 -0.143 5.0E-4|C 0.7309 -0.6968 -5.0E-4,2-1|C -0.4214 -0.0111 -4.0E-4,0-1,1-1,3-2|H 2.6574 -0.496 -0.8857,2-1|H 2.6566 -0.4972 0.8866,2-1|H 2.1569 0.9491 0.0012,2-1|H 0.6867 -1.7852 -6.0E-4,3-1',
  '1,1-dichloropropan-1-ol|C3H6Cl2O|44412|3d|12|11|Cl 0.648 -1.4562 -0.9097|Cl 0.6479 1.4566 -0.9092|O 1.4143 -3.0E-4 1.1021|C -0.9573 -2.0E-4 0.7767|C 0.4136 0 0.0906,0-1,1-1,2-1,3-1|C -2.1665 0 -0.1504,3-1|H -1.0257 -0.8701 1.4438,3-1|H -1.0257 0.8696 1.4441,3-1|H -3.0871 -1.0E-4 0.4427,5-1|H -2.1877 0.8878 -0.789,5-1|H -2.1876 -0.8874 -0.7894,5-1|H 2.2702 -2.0E-4 0.6416,2-1',
  '1,1-dichloropropan-2-ol|C3H6Cl2O|12931971|3d|12|11|Cl -0.8644 1.6265 0.6007|Cl -1.9692 -0.9099 -0.2925|O 0.8223 -0.9895 1.0166|C 0.7231 -0.4502 -0.2997,2-1|C -0.6265 0.2484 -0.5064,0-1,1-1,3-1|C 1.9147 0.4748 -0.5188,3-1|H 0.8094 -1.2884 -1.0019,3-1|H -0.6994 0.6385 -1.5259,4-1|H 1.9761 1.2516 0.2503,5-1|H 1.8746 0.9496 -1.5037,5-1|H 2.8481 -0.0952 -0.4488,5-1|H 0.0536 -1.5698 1.1509,2-1',
  '1,1-dichloropropan-2-one hydrazone|C3H6Cl2N2|17954480|3d|13|12|Cl -0.8886 1.6004 1.0644|Cl -2.1128 -0.1733 -0.9275|N 1.6022 -0.3499 -0.0372|N 1.9329 0.8581 -0.5272,2-1|C 0.3294 -0.5826 0.1027,2-2|C -0.6117 0.5282 -0.3131,0-1,1-1,4-1|C -0.2515 -1.8809 0.6378,4-1|H -0.2452 1.1317 -1.1448,5-1|H -0.6372 -2.4865 -0.1859,6-1|H -1.0432 -1.6744 1.3623,6-1|H 0.5392 -2.4467 1.1395,6-1|H 1.6526 1.5891 0.1269,3-1|H 2.9479 0.9181 -0.5958,3-1',
  '1,1-dichloropropane|C3H6Cl2|6573|3d|11|10|Cl 1.1173 -1.4576 -0.3085|Cl 1.1172 1.4576 -0.3086|C -0.9864 0 0.6912|C 0.5363 1.0E-4 0.5338,0-1,1-1,2-1|C -1.7845 -1.0E-4 -0.608,2-1|H -1.2843 0.8769 1.28,2-1|H -1.2842 -0.8768 1.2801,2-1|H 1.0035 1.0E-4 1.523,3-1|H -1.5753 -0.8875 -1.2121,4-1|H -2.8563 -1.0E-4 -0.3833,4-1|H -1.5754 0.8874 -1.2122,4-1',
  '1,1-dichloropropylamine|C3H7Cl2N|22099230|3d|13|12|Cl -0.6298 -1.4576 -0.9068|Cl -0.6304 1.4568 -0.9076|N -1.4846 2.0E-4 1.0644|C 0.9669 4.0E-4 0.7935|C -0.4004 0 0.0914,0-1,1-1,2-1,3-1|C 2.1782 2.0E-4 -0.1348,3-1|H 1.0439 -0.8764 1.4507,3-1|H 1.0422 0.8775 1.4503,3-1|H 2.1996 0.8875 -0.774,5-1|H 3.0984 8.0E-4 0.459,5-1|H 2.2 -0.8879 -0.773,5-1|H -2.3742 -0.0438 0.5696,2-1|H -1.4321 -0.8444 1.6323,2-1',
  '1,1-dicyano-N-hydroxy-methanimine oxide|C3HN3O2|6394310|3d|9|8|O -1.3759 -1.7267 3.0E-4|O 0.9288 -1.8866 -2.0E-4|N -0.0861 -1.1143 1.0E-4,0-1,1-1|N -2.1294 1.6278 1.0E-4|N 2.4318 1.1847 4.0E-4|C 0.0339 0.1927 -4.0E-4,2-2|C -1.1637 0.9843 -2.0E-4,3-3,5-1|C 1.3607 0.7382 -2.0E-4,4-3,5-1|H -1.1422 -2.6703 5.0E-4,0-1',
  '1,1-diethylhydrazine|C4H12N2|69222|3d|18|17|N -0.0016 0.0081 0.2389|N 0.012 -1.3404 -0.2541,0-1|C -1.2071 0.6782 -0.2472,0-1|C 1.2009 0.6812 -0.2466,0-1|C -2.4616 -0.0169 0.2541,2-1|C 2.4574 -0.0101 0.255,3-1|H -1.2197 1.7084 0.13,2-1|H -1.2349 0.7371 -1.3435,2-1|H 1.2278 0.7329 -1.3433,3-1|H 1.2117 1.7134 0.1249,3-1|H -2.6227 -0.9893 -0.2221,4-1|H -2.4362 -0.1582 1.3402,4-1|H -3.3387 0.5983 0.0246,4-1|H 2.4495 -0.1099 1.346,5-1|H 2.5936 -1.0041 -0.1834,5-1|H 3.3377 0.5837 -0.0142,5-1|H -0.6765 -1.9039 0.2404,1-1|H -0.2277 -1.3676 -1.2443,1-1',
  '1,1-difluoro-2-methyl-prop-1-ene|C4H6F2|13087755|3d|12|11|F 1.3932 -1.1644 -2.0E-4|F 1.3931 1.1644 3.0E-4|C -0.632 0 -2.0E-4|C -1.4317 1.2704 -2.0E-4,2-1|C -1.4318 -1.2703 3.0E-4,2-1|C 0.7092 0 -1.0E-4,0-1,1-1,2-2|H -0.7976 2.1628 -2.0E-4,3-1|H -2.0699 1.3163 -0.8886,3-1|H -2.0697 1.3165 0.8885,3-1|H -2.0701 -1.3166 -0.8881,4-1|H -0.7978 -2.1628 5.0E-4,4-1|H -2.0698 -1.316 0.8889,4-1',
  '1,1-difluoro-2-methyl-propane|C4H8F2|18506758|3d|14|13|F -1.6625 -0.5748 -0.4942|F -0.9103 0.9222 0.8975|C 0.6731 -0.2403 -0.4243|C -0.7152 0.3824 -0.3308,0-1,1-1,2-1|C 0.8613 -1.3198 0.6415,2-1|C 1.7535 0.8303 -0.2898,2-1|H 0.7697 -0.7188 -1.4065,2-1|H -0.8744 1.1591 -1.0844,3-1|H 0.777 -0.9041 1.6513,4-1|H 0.1085 -2.1079 0.5358,4-1|H 1.8477 -1.787 0.55,4-1|H 1.7019 1.3305 0.6833,5-1|H 2.7513 0.3904 -0.3915,5-1|H 1.6436 1.5925 -1.0684,5-1',
  '1,1-difluoroallene|C3H2F2|136273|3d|7|6|F -1.1837 1.1679 -3.0E-4|F -1.1832 -1.1681 -3.0E-4|C -0.5082 0 8.0E-4,0-1,1-1|C 0.7886 2.0E-4 2.0E-4,2-2|C 2.0866 1.0E-4 -3.0E-4,3-2|H 2.6386 0.9327 -0.0015,4-1|H 2.6385 -0.9326 -6.0E-4,4-1',
  '1,1-difluorobut-1-ene|C4H6F2|2782310|3d|12|11|F 2.1182 -0.5843 -0.3201|F 0.8848 1.3464 0.1242|C -1.486 -0.1698 0.5969|C -2.3196 0.1362 -0.6377,2-1|C -0.1464 -0.7317 0.2269,2-1|C 0.9489 0.0032 0.0098,0-1,1-1,4-2|H -2.0114 -0.8893 1.235,2-1|H -1.3664 0.7443 1.1905,2-1|H -3.299 0.5272 -0.3439,3-1|H -2.4821 -0.7646 -1.2391,3-1|H -1.8334 0.8862 -1.2708,3-1|H -0.0768 -1.8107 0.1169,4-1',
  '1,1-difluorobuta-1,2,3-triene|C4H2F2|18757442|3d|8|7|F 1.7154 -1.168 2.0E-4|F 1.7153 1.168 2.0E-4|C 1.0398 0 -4.0E-4,0-1,1-1|C -0.257 0 -2.0E-4,2-2|C -1.4577 1.0E-4 0,3-2|C -2.7558 -1.0E-4 2.0E-4,4-2|H -3.3084 0.9324 -6.0E-4,5-1|H -3.3081 -0.9326 0.0013,5-1',
  '1,1-difluorobuta-1,2-diene|C4H4F2|20197104|3d|10|9|F -1.393 1.3401 1.0E-4|F -1.9559 -0.927 6.0E-4|C 2.6267 0.396 5.0E-4|C 1.5019 -0.5842 -3.0E-4,2-1|C 0.2395 -0.2688 -4.0E-4,3-2|C -1.0192 0.0439 -5.0E-4,0-1,1-1,4-2|H 3.2504 0.2501 -0.8867,2-1|H 2.2676 1.4302 0.0016,2-1|H 3.2507 0.2482 0.8871,2-1|H 1.7696 -1.6368 -0.0013,3-1',
  '1,1-difluorobuta-1,3-diene|C4H4F2|11506444|3d|10|9|F -2.0861 0.8516 0|F -1.2015 -1.3071 0|C 0.229 0.5208 0|C 1.4167 -0.299 1.0E-4,2-1|C -1.0145 0.03 1.0E-4,0-1,1-1,2-2|C 2.6564 0.2036 0,3-2|H 0.3604 1.5996 0,2-1|H 1.2925 -1.3784 2.0E-4,3-1|H 3.5151 -0.4595 0,5-1|H 2.8443 1.2722 -2.0E-4,5-1',
  '1,1-difluorobutane|C4H8F2|18967886|3d|14|13|F 1.3089 1.2033 0.2303|F 2.0607 -0.8326 0.0835|C -0.265 -0.5427 0.1339|C -1.4185 0.3659 -0.2839,2-1|C 1.0717 -0.0049 -0.3375,0-1,1-1,2-1|C -2.7579 -0.189 0.1737,3-1|H -0.2469 -0.6338 1.2265,2-1|H -0.4086 -1.554 -0.264,2-1|H -1.4292 0.4757 -1.3745,3-1|H -1.2797 1.3666 0.1414,3-1|H 1.1313 0.0935 -1.4249,4-1|H -2.7921 -0.2823 1.2638,5-1|H -3.5697 0.4768 -0.1359,5-1|H -2.9433 -1.176 -0.262,5-1',
  '1,1-difluoroethane|C2H4F2|6368|3d|8|7|F -0.6785 -1.0884 -0.1258|F -0.6782 1.0886 -0.1258|C -0.0367 0 0.3645,0-1,1-1|C 1.3934 -1.0E-4 -0.1129,2-1|H -0.1142 0 1.4549,2-1|H 1.427 -2.0E-4 -1.2069,3-1|H 1.9196 0.8922 0.2377,3-1|H 1.9195 -0.8925 0.2379,3-1',
  '1,1-difluoroethylene|C2H2F2|6369|3d|6|5|F 1.1663 0.6741 0|F -1.1705 0.6669 0|C 1.0E-4 -0.0040 0,0-1,1-1|C 0.0042 -1.337 0,2-2|H -0.9258 -1.8939 0,3-1|H 0.9374 -1.8882 0,3-1',
  '1,1-difluoroprop-1-ene|C3H4F2|521131|3d|9|8|F -1.6536 -0.6943 -2.0E-4|F -0.5267 1.3494 0|C 2.0082 4.0E-4 -1.0E-4|C 0.6683 -0.6557 1.0E-4,2-1|C -0.4961 2.0E-4 2.0E-4,0-1,1-1,3-2|H 2.5718 -0.3043 -0.8872,2-1|H 2.5722 -0.3045 0.8867,2-1|H 1.9378 1.0925 0,2-1|H 0.653 -1.7421 0,3-1',
  '1,1-difluoropropane|C3H6F2|12545136|3d|11|10|F 1.6033 -0.6874 -0.0315|F 0.6336 1.2556 -0.1582|C -0.7296 -0.6584 -0.254|C 0.4965 0.0027 0.3418,0-1,1-1,2-1|C -2.0037 0.0874 0.1019,2-1|H -0.6264 -0.693 -1.3445,2-1|H -0.7917 -1.6962 0.0912,2-1|H 0.4633 0.0557 1.4335,3-1|H -2.8715 -0.4122 -0.3398,4-1|H -2.1473 0.1219 1.1866,4-1|H -1.9768 1.1153 -0.2739,4-1',
  '1,1-dihydroperoxy-2-methyl-propane|C4H10O4|25228791|3d|18|17|O -1.0884 0.9106 0.3853|O -0.4884 -1.3591 0.2151|O -1.1972 2.062 -0.4971,0-1|O -1.9072 -1.6301 0.0445,1-1|C 1.2088 0.3295 -0.17|C -0.2819 -0.0439 -0.311,0-1,1-1,4-1|C 1.6584 0.3647 1.2946,4-1|C 2.096 -0.6338 -0.9613,4-1|H 1.3556 1.3379 -0.577,4-1|H -0.566 -0.06 -1.3716,5-1|H 1.5563 -0.6158 1.7714,6-1|H 1.0704 1.0863 1.8708,6-1|H 2.7096 0.6641 1.3673,6-1|H 2.0385 -1.6541 -0.5679,7-1|H 1.7986 -0.6576 -2.015,7-1|H 3.1438 -0.3174 -0.9184,7-1|H -0.5679 2.6205 -0.0098,2-1|H -1.8099 -2.1635 -0.7629,3-1',
  '1,1-dihydroperoxypropane|C3H8O4|19601934|3d|15|14|O 0.0112 -1.3621 -0.2404|O 1.1359 0.6928 -0.4434|O 1.2636 -1.9237 0.2406,0-1|O 1.3357 1.8999 0.3438,1-1|C -1.2685 0.668 -0.3233|C 0.0298 0.0126 0.1548,0-1,1-1,4-1|C -2.5076 0.0126 0.2678,4-1|H -1.3264 0.6084 -1.4174,4-1|H -1.2686 1.7349 -0.0726,4-1|H 0.1066 0.0566 1.249,5-1|H -2.4864 0.0524 1.3615,6-1|H -3.4081 0.5335 -0.073,6-1|H -2.5914 -1.0349 -0.0378,6-1|H 0.8883 -2.3345 1.0382,2-1|H 0.9539 2.5096 -0.3104,3-1',
  '1,1-dihydroxy-2-isopropyl-hydrazine|C3H10N2O2|3794993|3d|17|16|O -1.4003 -0.7778 -1.079|O -2.3402 0.6259 0.5347|N -0.0177 0.7164 0.1383|N -1.1547 -0.1413 0.2029,0-1,1-1,2-1|C 1.149 -0.0837 -0.2314,2-1|C 1.4005 -1.1669 0.8139,4-1|C 2.3634 0.8274 -0.3795,4-1|H 1.0047 -0.5646 -1.2078,4-1|H 0.6038 -1.9176 0.8434,5-1|H 2.3299 -1.703 0.5896,5-1|H 1.505 -0.7395 1.818,5-1|H 2.194 1.5881 -1.1498,6-1|H 3.2475 0.2509 -0.6728,6-1|H 2.596 1.3425 0.5595,6-1|H -0.1823 1.4305 -0.5702,2-1|H -1.3392 -1.7093 -0.8082,0-1|H -2.7964 0.5969 -0.323,1-1',
  '1,1-dihydroxy-2-methyl-hydrazine|CH6N2O2|5127457|3d|11|10|O 0.5132 1.3554 -0.144|O 1.6623 -0.6755 -0.0308|N -0.689 -0.6874 -0.2572|N 0.4234 -0.0137 0.3314,0-1,1-1,2-1|C -1.91 0.0212 0.1007,2-1|H -0.5808 -0.6851 -1.2707,2-1|H -2.0247 0.1038 1.1874,4-1|H -2.771 -0.5432 -0.272,4-1|H -1.9631 1.0214 -0.3427,4-1|H 0.4367 1.823 0.7047,0-1|H 2.0255 -0.014 -0.6434,1-1',
  '1,1-dihydroxy-2-propyl-hydrazine|C3H10N2O2|3613965|3d|17|16|O 1.6518 1.3531 -0.238|O 2.7072 -0.7213 -0.0364|N 0.3502 -0.6282 -0.1387|N 1.5235 0.0274 0.3407,0-1,1-1,2-1|C -2.094 -0.5101 -0.2552|C -0.8147 0.1674 0.2296,2-1,4-1|C -3.324 0.3116 0.0981,4-1|H -0.8627 0.2952 1.3189,5-1|H -0.7715 1.1663 -0.2222,5-1|H -2.0579 -0.6488 -1.3427,4-1|H -2.1879 -1.5056 0.1955,4-1|H -3.4098 0.4437 1.1815,6-1|H -3.2823 1.3017 -0.367,6-1|H -4.2296 -0.1912 -0.2553,6-1|H 0.287 -1.5503 0.2912,2-1|H 1.6479 1.8826 0.5771,0-1|H 3.0681 -0.1232 -0.7122,1-1',
  '1,1-dihydroxy-3,3-dimethyl-urea|C3H8N2O3|21946359|3d|16|15|O 0.1311 -1.794 0.256|O 1.0969 1.5774 -0.2798|O 2.4651 -0.3911 -0.0299|N -1.1857 0.0842 0.0326|N 1.1871 0.1951 -0.0721,1-1,2-1|C -2.3907 -0.5705 -0.4609,3-1|C -1.3587 1.4685 0.4675,3-1|C 0.0549 -0.5697 0.0865,0-2,3-1,4-1|H -3.109 -0.6562 0.3592,5-1|H -2.1573 -1.5685 -0.8414,5-1|H -2.8166 0.0313 -1.2687,5-1|H -1.3086 2.1297 -0.4021,6-1|H -0.6241 1.744 1.2287,6-1|H -2.3477 1.5739 0.9263,6-1|H 1.6429 1.6643 -1.0792,1-1|H 2.9614 0.3234 0.4038,2-1',
  '1,1-dihydroxyacetone|C3H6O3|13180982|3d|12|11|O 1.1867 -1.2731 0.4266|O 1.5832 0.9429 -0.1858|O -1.058 1.2818 0.3519|C 0.7349 -0.1766 -0.3399,0-1,1-1|C -0.7171 0.1616 -0.0269,2-2,3-1|C -1.7298 -0.9364 -0.2259,4-1|H 0.7823 -0.466 -1.3942,3-1|H -1.5316 -1.7533 0.4719,5-1|H -2.7347 -0.548 -0.0382,5-1|H -1.6805 -1.2984 -1.2558,5-1|H 0.9391 -1.1077 1.352,0-1|H 1.3719 1.3562 0.6685,1-1',
  '1,1-dihydroxybutan-2-one|C4H8O3|21652202|3d|15|14|O -2.1518 0.7575 -0.1577|O -1.4374 -1.3795 0.4478|O 0.4263 1.424 0.3325|C 1.3716 -0.7102 -0.2836|C 0.2334 0.2707 -0.0516,2-2,3-1|C -1.1707 -0.2411 -0.3456,0-1,1-1,4-1|C 2.7286 -0.1214 0.0582,3-1|H 1.3553 -1.0083 -1.337,3-1|H 1.1989 -1.5967 0.3348,3-1|H -1.1854 -0.5346 -1.4029,5-1|H 2.7722 0.1815 1.1097,6-1|H 3.519 -0.8573 -0.119,6-1|H 2.94 0.7614 -0.5541,6-1|H -2.6206 0.8768 -1.0011,0-1|H -1.5993 -2.1274 -0.1518,1-1',
  '1,1-dihydroxyethylcarbamic acid|C3H7NO4|19778490|3d|15|14|O 2.0514 1.1191 0.0515|O 1.2241 -0.6396 -1.2401|O -2.4663 0.8702 0.0728|O -1.5771 -1.2087 -0.0713|N -0.2251 0.686 0.0435|C 1.0915 0.0673 -0.0124,0-1,1-1,4-1|C 1.3224 -0.8978 1.1465,5-1|C -1.4209 0.0033 0.0095,2-1,3-2,4-1|H 2.338 -1.3087 1.107,6-1|H 0.6375 -1.7506 1.1172,6-1|H 1.2129 -0.3907 2.1113,6-1|H -0.2604 1.6982 0.1102,4-1|H 2.8819 0.7568 0.4027,0-1|H 0.6471 -0.1934 -1.8825,1-1|H -3.3291 0.4041 0.0477,2-1',
  '1,1-dihydroxyhydrazine|H4N2O2|20488764|3d|8|7|O 0.5993 1.218 -0.1164|O 0.7793 -1.1136 -0.1167|N -0.0234 -0.0026 0.3578,0-1,1-1|N -1.3552 -0.1017 -0.1248,2-1|H -1.3416 -0.0621 -1.1428,3-1|H -1.88 0.7156 0.1828,3-1|H 1.2264 0.8414 -0.7565,0-1|H 1.0316 -1.503 0.7373,1-1',
  '1,1-dihydroxypropylcarbamic acid|C4H9NO4|21423651|3d|18|17|O 1.7953 -0.8492 1.0514|O 0.7377 -1.5771 -0.8913|O -2.622 0.2121 0.8755|O -1.7169 0.2469 -1.2013|N -0.4354 -0.2747 0.674|C 0.8541 -0.5041 0.0394,0-1,1-1,4-1|C 1.3849 0.722 -0.7159,5-1|C 1.5898 1.949 0.1641,6-1|C -1.5874 0.0751 0.0042,2-1,3-2,4-1|H 2.3516 0.4654 -1.1695,6-1|H 0.7255 0.9798 -1.5525,6-1|H 1.9932 2.7736 -0.4324,7-1|H 0.6464 2.2859 0.6044,7-1|H 2.2967 1.746 0.9744,7-1|H -0.4907 -0.3674 1.6833,4-1|H 1.3086 -1.3343 1.7383,0-1|H 0.0333 -2.1583 -0.5585,1-1|H -3.4538 0.46 0.4185,2-1',
  '1,1-dihydroxyurea|CH4N2O3|23617222|3d|10|9|O -1.2964 -1.2159 -0.293|O -1.4212 1.1375 0.2903|O 1.3314 1.0984 -0.2986|N -0.6625 2.0E-4 -0.0067,0-1,1-1|N 1.346 -1.0962 0.3257|C 0.7027 0.076 -0.0177,2-2,3-1,4-1|H 0.8258 -1.9355 0.5583,4-1|H 2.3584 -1.1537 0.354,4-1|H -2.0264 -0.8988 -0.851,0-1|H -2.1079 0.7414 0.8526,1-1',
  '1,1-diisocyanatoethane|C4H4N2O2|11948445|3d|12|11|O 2.1528 -1.5706 -0.2424|O -2.1545 -1.5686 -0.2408|N 1.214 0.4695 0.4511|N -1.2153 0.473 0.4477|C 9.0E-4 0.883 -0.2813,2-1,3-1|C 0.0039 2.4105 -0.3404,4-1|C 1.6817 -0.5498 0.1034,0-2,2-2|C -1.6834 -0.5471 0.1027,1-2,3-2|H 0.0015 0.5107 -1.319,4-1|H 0.8932 2.7779 -0.8634,5-1|H 0.0032 2.8468 0.665,5-1|H -0.8827 2.7811 -0.8659,5-1',
  '1,1-diisocyanatoethanol|C4H4N2O3|21447780|3d|13|12|O 0.0035 0.608 -1.4959|O -2.219 -1.6062 -0.1752|O 2.2215 -1.6025 -0.1744|N -1.2171 0.3492 0.6597|N 1.2147 0.3497 0.6621|C 1.0E-4 0.811 -0.0649,0-1,3-1,4-1|C -0.0040 2.3443 0.1038,5-1|C -1.7165 -0.6277 0.2415,1-2,3-2|C 1.7168 -0.6257 0.2433,2-2,4-2|H 0.8819 2.7926 -0.3613,6-1|H -0.8804 2.787 -0.3839,6-1|H -0.0171 2.6354 1.1603,6-1|H 0.8536 0.9409 -1.8311,0-1',
  '1,1-diisocyanatoethylene|C4H2N2O2|20256631|3d|10|9|O 2.3403 -1.2113 -0.4316|O -2.341 -1.2107 0.4313|N 0.9001 0.1832 0.799|N -0.8997 0.1831 -0.7986|C 2.0E-4 0.8667 1.0E-4,2-1,3-1|C 2.0E-4 2.2135 -3.0E-4,4-2|C 1.6177 -0.5123 0.1799,0-2,2-2|C -1.6178 -0.5121 -0.1799,1-2,3-2|H -0.6934 2.7763 -0.617,5-1|H 0.6939 2.7766 0.6159,5-1',
  '1,1-diisocyanoethylene|C4H2N2|23517454|3d|8|7|N -1.2587 -0.2689 -1.0E-4|N 1.2592 -0.268 -1.0E-4|C 0 0.469 1.0E-4,0-1,1-1|C -9.0E-4 1.8057 0,2-2|C -2.2642 -0.8691 1.0E-4,0-3|C 2.2646 -0.8687 0,1-3|H 0.9273 2.3671 0,3-1|H -0.9298 2.3659 0,3-1',
  '1,1-dimethoxy-2,2-dimethyl-hydrazine|C4H12N2O2|21330994|3d|20|19|O -1.1261 -0.9024 -0.3917|O -0.3912 1.3145 -0.4076|N 1.1532 -0.423 0.2335|N -0.2343 0.0371 0.2887,0-1,1-1,2-1|C 1.5612 -0.5362 -1.1716,2-1|C 2.0096 0.5667 0.8972,2-1|C -1.3861 -1.985 0.4931,0-1|C -1.5863 1.9283 0.0584,1-1|H 0.9611 -1.2814 -1.7058,4-1|H 2.5966 -0.8938 -1.227,4-1|H 1.5108 0.4097 -1.724,4-1|H 1.6972 0.7043 1.9391,5-1|H 2.0072 1.5469 0.406,5-1|H 3.0446 0.2072 0.9271,5-1|H -2.1496 -2.6207 0.0359,6-1|H -1.7714 -1.6217 1.4517,6-1|H -0.4873 -2.5899 0.6482,6-1|H -1.6555 2.9229 -0.391,7-1|H -1.5647 2.0427 1.1471,7-1|H -2.4657 1.3523 -0.246,7-1',
  '1,1-dimethoxy-2-nitro-ethane|C4H9NO4|11457722|3d|18|17|O -1.2327 1.1309 0.0577|O -0.8347 -1.1506 -0.4663|O 2.1035 -0.521 -0.5914|O 1.6279 1.6031 -0.2505|N 1.5203 0.3944 0.011,2-1,3-2|C -0.8007 -0.1457 0.5525,0-1,1-1|C 0.61 0.017 1.1116,4-1,5-1|C -2.5713 1.1018 -0.4198,0-1|C -0.4223 -2.4299 -0.0047,1-1|H -1.4753 -0.4384 1.3674,5-1|H 1.011 -0.8873 1.577,6-1|H 0.6532 0.8306 1.8444,6-1|H -2.6574 0.4493 -1.2936,7-1|H -2.8495 2.1159 -0.7191,7-1|H -3.2548 0.7716 0.3683,7-1|H 0.6615 -2.5001 0.1031,8-1|H -0.7218 -3.1664 -0.7564,8-1|H -0.917 -2.6879 0.937,8-1',
  '1,1-dimethoxyethane-1,2-diol|C4H10O4|23206782|3d|18|17|O -1.1521 0.8462 -0.1537|O 0.3349 -0.8844 -0.7876|O -0.4666 -0.7377 1.4515|O 1.4755 1.6885 -0.4936|C -0.0748 -0.0124 0.2788,0-1,1-1,2-1|C 1.0647 0.9532 0.6524,3-1,4-1|C -2.3191 0.1366 -0.5487,0-1|C 1.1375 -1.9899 -0.3991,1-1|H 1.9334 0.4158 1.0452,5-1|H 0.7318 1.6654 1.416,5-1|H 0.1401 -0.5204 2.1784,2-1|H -3.0758 0.8669 -0.8484,6-1|H -2.7189 -0.4512 0.2824,6-1|H -2.11 -0.5116 -1.4045,6-1|H 1.4383 -2.5254 -1.3039,7-1|H 0.5663 -2.6794 0.2292,7-1|H 2.0405 -1.6617 0.1217,7-1|H 2.1888 2.285 -0.2092,3-1',
  '1,1-dimethoxyethane|C4H10O2|10795|3d|16|15|O -0.7147 0.7476 -0.3022|O 1.353 -0.388 -0.1745|C 0.0059 -0.3239 0.3115,0-1,1-1|C -0.6552 -1.6475 -0.0513,2-1|C -2.0725 0.8124 0.1122,0-1|C 2.0834 0.7993 0.1043,1-1|H 0.027 -0.1926 1.4005,2-1|H -0.8027 -1.7246 -1.1346,3-1|H -1.6307 -1.7692 0.4285,3-1|H -0.024 -2.4897 0.2524,3-1|H -2.4663 1.79 -0.1807,4-1|H -2.163 0.7184 1.1989,4-1|H -2.6723 0.0514 -0.3945,4-1|H 2.0877 1.0064 1.1788,5-1|H 1.6668 1.6497 -0.4434,5-1|H 3.1154 0.651 -0.2252,5-1',
  '1,1-dimethoxyethanol|C4H10O3|18413361|3d|17|16|O -1.3777 -0.2411 0.3945|O 0.7834 0.6982 0.5861|O 0.0804 -0.3059 -1.4606|C -0.0020 -0.3336 -0.0316,0-1,1-1,2-1|C 0.4541 -1.7097 0.4728,3-1|C -2.0046 0.9799 0.0229,0-1|C 2.0665 0.9124 0.0159,1-1|H -0.1932 -2.5031 0.0824,4-1|H 0.4193 -1.7535 1.5669,4-1|H 1.4779 -1.9373 0.1603,4-1|H -3.037 0.9552 0.3823,5-1|H -2.022 1.0942 -1.0647,5-1|H -1.5004 1.8334 0.485,5-1|H 2.5813 1.6697 0.6136,6-1|H 1.9761 1.2906 -1.0064,6-1|H 2.6656 -0.0016 0.0303,6-1|H 0.4919 -1.129 -1.7718,2-1',
  '1,1-dimethoxyethyl(oxido)ammonium|C4H11NO3|23500926|3d|19|18|O 1.1702 -0.3755 0.8096|O -0.0042 0.9604 -0.7977|O -2.3897 -0.2853 0.1388|N -1.2274 -0.4463 0.807,2-1|C 0.0139 -0.2672 -0.0417,0-1,1-1,3-1|C 0.0094 -1.4102 -1.0717,4-1|C 2.4306 -0.314 0.1573,0-1|C -0.0028 2.1381 -0.0015,1-1|H -1.1504 -1.3793 1.2572,3-1|H -1.1381 0.2222 1.5955,3-1|H 0.83 -1.3031 -1.7897,5-1|H 0.1165 -2.3843 -0.5826,5-1|H -0.9117 -1.4145 -1.6647,5-1|H 3.2025 -0.208 0.9248,6-1|H 2.4969 0.5445 -0.5166,6-1|H 2.6281 -1.2409 -0.3878,6-1|H 0.0627 2.9994 -0.6721,7-1|H 0.8572 2.1631 0.6732,7-1|H -0.9319 2.2229 0.5687,7-1',
  '1,1-dimethoxyethylamine|C4H11NO2|11094558|3d|18|17|O -0.9514 0.311 -0.7488|O 0.9184 0.3791 0.7575|N -0.6628 -1.3775 0.9566|C -0.0039 -0.4472 0.0279,0-1,1-1,2-1|C 0.7479 -1.3392 -0.9725,3-1|C -1.7574 1.2097 0.0032,0-1|C 1.7092 1.264 -0.024,1-1|H 0.0738 -2.0541 -1.4596,4-1|H 1.1833 -0.7432 -1.7828,4-1|H 1.565 -1.8874 -0.4904,4-1|H -1.1488 -0.8478 1.6777,2-1|H -1.3755 -1.9074 0.4568,2-1|H -2.4473 0.6632 0.652,5-1|H -2.3517 1.7994 -0.7004,5-1|H -1.1456 1.8963 0.5947,5-1|H 1.0968 1.8507 -0.714,6-1|H 2.4769 0.712 -0.5728,6-1|H 2.2162 1.9537 0.6567,6-1',
  '1,1-dimethoxyethylene|C4H8O2|136706|3d|14|13|O -0.7316 0.764 -0.1581|O 1.3516 -0.312 0.3267|C -2.0E-4 -0.4019 -0.0049,0-1,1-1|C -2.1202 0.7308 0.1481,0-1|C 1.9951 0.861 -0.1596,1-1|C -0.4947 -1.6419 -0.1522,2-2|H -2.2954 0.2906 1.1352,3-1|H -2.6727 0.185 -0.6227,3-1|H -2.4884 1.7608 0.1625,3-1|H 1.8636 0.959 -1.2424,4-1|H 3.065 0.7733 0.0503,4-1|H 1.618 1.7507 0.3549,4-1|H 0.1403 -2.5117 -0.0153,5-1|H -1.5285 -1.8272 -0.4189,5-1',
  '1,1-dimethoxyethylphosphine|C4H11O2P|21611845|3d|18|17|P -1.7607 -1.0765 -0.8609|O -0.4536 0.906 0.7647|O 0.9229 -0.2576 -0.8314|C -0.2048 -0.3379 0.069,0-1,1-1,2-1|C 0.0746 -1.3765 1.181,3-1|C -0.7376 2.0158 -0.0762,1-1|C 2.1592 0.1267 -0.2462,2-1|H 0.3925 -2.3402 0.7672,4-1|H -0.8009 -1.5313 1.8232,4-1|H 0.8727 -1.0296 1.8476,4-1|H -1.9778 0.0294 -1.715,0-1|H -2.7096 -0.6908 0.1153,0-1|H -0.7269 2.9177 0.5425,5-1|H -1.7338 1.9261 -0.5159,5-1|H 0.0147 2.131 -0.8614,5-1|H 2.8672 0.327 -1.0554,6-1|H 2.5677 -0.6856 0.3606,6-1|H 2.058 1.0353 0.3534,6-1',
  '1,1-dimethoxyguanidine|C3H9N3O2|20395897|3d|17|16|O -1.1824 0.847 -0.584|O -0.3308 -1.3944 -0.564|N -0.2407 -0.0736 -0.122,0-1,1-1|N 1.1278 1.7692 0.3319|N 2.1265 -0.2951 -0.1004|C 1.046 0.4288 0.0365,2-1,3-1,4-2|C -2.1986 0.94 0.4089,0-1|C -0.3479 -2.2218 0.5931,1-1|H -2.9083 1.7118 0.0985,6-1|H -1.7766 1.2272 1.3777,6-1|H -2.7366 -0.0093 0.4958,6-1|H -0.4784 -3.2573 0.2662,7-1|H -1.1884 -1.9614 1.245,7-1|H 0.5929 -2.1567 1.1482,7-1|H 2.0226 2.2291 0.4595,3-1|H 0.2948 2.3394 0.4286,3-1|H 2.9439 0.3047 0.0573,4-1',
  '1,1-dimethoxyhydrazine|C2H8N2O2|17810951|3d|14|13|O -0.8222 0.5825 -0.5249|O 1.3501 -0.2793 -0.3017|N -0.0049 -0.3606 0.2266,0-1,1-1|N -0.515 -1.6832 0.0858,2-1|C -1.9774 0.8717 0.2513,0-1|C 1.9693 0.8689 0.263,1-1|H -2.4746 1.7379 -0.1951,4-1|H -1.7115 1.128 1.2827,4-1|H -2.6818 0.0346 0.2337,4-1|H 3.0137 0.8865 -0.0612,5-1|H 1.9495 0.8235 1.357,5-1|H 1.4863 1.7863 -0.0879,5-1|H 0.1316 -2.332 0.5325,3-1|H -1.3892 -1.7648 0.6022,3-1',
  '1,1-dimethoxyurea|C3H8N2O3|18668421|3d|16|15|O 0.802 -1.181 -0.478|O 0.9946 1.0442 0.5077|O -1.9428 -0.7217 -0.4964|N 0.1936 0.0012 -0.0081,0-1,1-1|N -1.6541 1.34 0.4363|C -1.1793 0.1386 -0.052,2-2,3-1,4-1|C 0.9024 -2.0961 0.606,0-1|C 1.8836 1.4747 -0.5155,1-1|H 1.4023 -2.9993 0.2455,6-1|H -0.09 -2.3737 0.9747,6-1|H 1.5013 -1.6688 1.4167,6-1|H 2.4098 2.364 -0.1575,7-1|H 1.3335 1.7411 -1.424,7-1|H 2.6257 0.7002 -0.7323,7-1|H -1.0253 2.0484 0.7993,4-1|H -2.6466 1.5494 0.4481,4-1',
  '1,1-dimethyl-2-vinyl-hydrazine|C4H10N2|18771607|3d|16|15|N -0.977 -0.0023 -0.3321|N 0.2446 -0.3582 0.241,0-1|C -1.9746 -0.991 0.0746,0-1|C -1.3382 1.3275 0.1576,0-1|C 1.3987 0.1271 -0.2789,1-1|C 2.6465 -0.103 0.1379,4-2|H -1.6963 -1.9884 -0.2854,2-1|H -2.9476 -0.7558 -0.371,2-1|H -2.0997 -1.0415 1.1632,2-1|H -0.6234 2.0869 -0.1797,3-1|H -1.3935 1.3704 1.2524,3-1|H -2.3137 1.6264 -0.2431,3-1|H 0.2742 -0.8803 1.1099,1-1|H 1.2611 0.7517 -1.1579,4-1|H 3.4913 0.3374 -0.3801,5-1|H 2.8458 -0.7315 0.999,5-1',
  '1,1-dimethyl-3-(methylamino)urea|C4H11N3O|20717124|3d|19|18|O 0.0858 -1.6557 0.0063|N 1.4558 0.2203 -0.0327|N -0.8684 0.4206 0.2949|N -2.1364 -0.127 0.4294,2-1|C 0.2117 -0.4293 0.0812,0-2,1-1,2-1|C 2.6947 -0.5153 -0.2491,1-1|C 1.583 1.6724 0.0588,1-1|C -3.0263 0.414 -0.5887,3-1|H 3.142 -0.1837 -1.1906,5-1|H 2.5116 -1.5914 -0.3003,5-1|H 3.3774 -0.3078 0.5798,5-1|H 1.2555 1.9992 1.0502,6-1|H 0.959 2.1405 -0.7083,6-1|H 2.6224 1.9777 -0.0937,6-1|H -0.781 1.425 0.3983,2-1|H -2.477 0.1412 1.3521,3-1|H -2.6761 0.1588 -1.5945,7-1|H -3.1149 1.5028 -0.5091,7-1|H -4.0252 -0.0159 -0.4668,7-1',
  '1,1-dimethyl-3-methylene-urea|C4H8N2O|22242520|3d|15|14|O 0.5372 1.5393 0|N -1.0361 -0.1461 0.0015|N 1.2586 -0.654 -0.0011|C -2.1573 0.7845 -0.0019,1-1|C -1.3861 -1.5639 0,1-1|C 0.2885 0.331 0.0022,0-2,1-1,2-1|C 2.4951 -0.2909 -7.0E-4,2-2|H -2.7587 0.6068 -0.8982,3-1|H -1.8236 1.8249 5.0E-4,3-1|H -2.7659 0.6049 0.8891,3-1|H -1.9886 -1.775 0.8884,4-1|H -0.5092 -2.2137 0.0076,4-1|H -1.9745 -1.7763 -0.8974,4-1|H 3.2834 -1.06 -0.0033,6-1|H 2.8336 0.7587 0.0024,6-1',
  '1,1-dimethyl-3-methylol-urea|C4H10N2O2|519464|3d|18|17|O -0.0509 1.5889 0.1442|O -2.8599 -0.107 -0.758|N 1.4602 -0.1658 -0.0457|N -0.8372 -0.5661 0.3113|C 0.1748 0.3751 0.1409,0-2,2-1,3-1|C 2.6315 0.6762 -0.2509,2-1|C 1.703 -1.6063 -0.0458,2-1|C -2.2216 -0.1952 0.5039,1-1,3-1|H 3.3498 0.4831 0.551,5-1|H 2.3627 1.7354 -0.2419,5-1|H 3.0787 0.4289 -1.218,5-1|H 2.7702 -1.8155 -0.165,6-1|H 1.155 -2.0626 -0.8754,6-1|H 1.3624 -2.0327 0.9024,6-1|H -0.6362 -1.5573 0.2622,3-1|H -2.2975 0.7697 1.0121,7-1|H -2.7094 -0.9685 1.1033,7-1|H -2.6355 -0.9194 -1.2425,1-1',
  '1,1-dimethyl-3-nitroso-urea|C3H7N3O2|171407|3d|15|14|O 0.2064 1.6932 0.0043|O -3.0969 -0.5532 -0.0055|N 1.4647 -0.2597 3.0E-4|N -0.8883 -0.33 0.0039|N -2.2008 0.2969 -0.0033,1-2,3-1|C 1.4982 -1.7163 0.0039,2-1|C 2.7627 0.41 -0.0108,2-1|C 0.254 0.4591 0.0072,0-2,2-1,3-1|H 2.5306 -2.078 0.0155,5-1|H 0.9988 -2.0905 -0.8947,5-1|H 0.9809 -2.0883 0.8933,5-1|H 2.6455 1.4965 -0.015,6-1|H 3.3084 0.1048 -0.9082,6-1|H 3.3196 0.113 0.8825,6-1|H -0.8921 -1.3427 0.0045,3-1',
  '1,1-dimethylguanidine|C3H9N3|14461|3d|15|14|N -0.6692 0.0147 -0.0055|N 1.373 -1.1705 0.0068|N 1.4543 1.1393 -0.0037|C -1.3967 -1.253 -0.0030,0-1|C -1.4936 1.2218 0.0071,0-1|C 0.7321 0.0476 -0.0018,0-1,1-1,2-2|H -2.4805 -1.0917 0.0063,3-1|H -1.1516 -1.8385 0.8893,3-1|H -1.1626 -1.835 -0.9004,3-1|H -1.9625 1.3422 0.9887,4-1|H -2.2794 1.1575 -0.753,4-1|H -0.9075 2.1214 -0.2047,4-1|H 0.8825 -2.0565 0.0045,1-1|H 2.3863 -1.2225 0.0112,1-1|H 2.4461 0.878 0.0010,2-1',
  '1,1-dimethylhydrazine|C2H8N2|5976|3d|12|11|N 0.0030 -0.0026 0.3662|N -0.1356 1.3409 -0.1214,0-1|C 1.265 -0.5563 -0.123,0-1|C -1.1324 -0.782 -0.1218,0-1|H 1.3201 -0.5807 -1.2182,2-1|H 1.4001 -1.5787 0.2478,2-1|H 2.1149 0.0269 0.2508,2-1|H -1.0733 -1.8124 0.2467,3-1|H -1.1843 -0.8138 -1.2171,3-1|H -2.0757 -0.3686 0.2543,3-1|H 0.6138 1.919 0.2569,1-1|H -0.0347 1.3631 -1.1358,1-1',
  '1,1-dimethylolguanidine|C3H9N3O2|17944129|3d|17|16|O -2.4096 0.6006 0.5168|O 1.871 1.5206 -0.3771|N -0.1312 0.2683 -0.0798|N 1.5983 -1.2466 0.4635|N -0.4228 -2.0831 -0.3278|C -1.4792 0.5755 -0.5575,0-1,2-1|C 0.6576 1.4196 0.3565,1-1,2-1|C 0.3159 -1.0549 0.0055,2-1,3-1,4-2|H -1.5031 1.5498 -1.0588,5-1|H -1.8165 -0.1641 -1.292,5-1|H 0.8963 1.3229 1.4215,6-1|H 0.1096 2.3594 0.228,6-1|H 1.9872 -2.1794 0.552,3-1|H 2.2099 -0.4758 0.7062,3-1|H -3.2792 0.8118 0.1363,0-1|H 2.3538 2.2882 -0.026,1-1|H 0.1225 -2.9393 -0.1794,4-1',
  '1,1-dimethylolurea|C3H8N2O3|3034365|3d|16|15|O -1.2687 1.7321 0.5549|O -2.0198 -1.1663 0.4633|O 1.8388 -1.2351 0.2846|N -0.0898 -0.0909 -0.3402|N 1.9364 1.0283 0.0923|C -0.7252 1.1875 -0.6376,0-1,3-1|C -0.9341 -1.2804 -0.4424,1-1,3-1|C 1.2623 -0.1753 0.0251,2-2,3-1,4-1|H -1.5436 1.0262 -1.3471,5-1|H -0.0445 1.9066 -1.0984,5-1|H -1.3208 -1.3552 -1.4631,6-1|H -0.3701 -2.1874 -0.2086,6-1|H 1.5 1.939 0.0286,4-1|H 2.9232 1.0394 0.3303,4-1|H -0.5526 1.742 1.2121,0-1|H -1.6383 -0.9524 1.3316,1-1',
  '1,1-dimethylurea|C3H8N2O|11737|3d|14|13|O 1.3668 -1.1451 0.0020|N -0.6582 0.0019 9.0E-4|N 1.4118 1.1257 -0.0050|C -1.5031 -1.1848 -0.0040,1-1|C -1.3583 1.2837 0.0027,1-1|C 0.741 -0.0813 0.0035,0-2,1-1,2-1|H -2.1315 -1.1671 -0.899,3-1|H -2.1312 -1.1748 0.8914,3-1|H -0.9012 -2.0971 -0.0080,3-1|H -1.091 1.8395 -0.9009,4-1|H -1.0612 1.8561 0.8864,4-1|H -2.4413 1.1311 0.0232,4-1|H 0.9503 2.0275 -0.0104,2-1|H 2.4264 1.1473 -0.0077,2-1',
  '1,1-dinitrobutane|C4H8N2O4|14323528|3d|18|17|O -0.5511 -2.2275 -0.6078|O -2.4529 0.7671 -0.8266|O -0.4198 -1.323 1.3928|O -1.3736 1.6368 0.8813|N -0.417 -1.2624 0.1558,0-1,2-2|N -1.4515 0.8997 -0.1109,1-1,3-2|C 1.0451 0.7764 -0.0383|C -0.2395 0.0867 -0.4917,4-1,5-1,6-1|C 2.2965 -0.0253 -0.4124,6-1|C 3.5639 0.6717 0.0578,8-1|H 1.1056 1.7726 -0.4956,6-1|H 1.0483 0.9325 1.0488,6-1|H -0.2664 -0.0472 -1.579,7-1|H 2.2652 -1.0242 0.0363,8-1|H 2.3393 -0.1581 -1.4996,8-1|H 3.6563 1.6644 -0.3942,9-1|H 4.445 0.087 -0.2244,9-1|H 3.5674 0.7875 1.1464,9-1',
  '1,1-dinitroethane|C2H4N2O4|61150|3d|12|11|O 2.0413 0.891 0.4487|O -1.5386 1.435 0.3412|O 1.2879 -0.2366 -1.2828|O -1.7714 -0.4207 -0.8164|N 1.2148 0.1586 -0.1119,0-1,2-2|N -1.1939 0.2907 0.0161,1-1,3-2|C 0.0201 -0.3024 0.6791,4-1,5-1|C -0.0601 -1.8157 0.7259,6-1|H 0.0874 0.1299 1.6829,6-1|H -0.9484 -2.1439 1.2772,7-1|H -0.0969 -2.2757 -0.2685,7-1|H 0.8184 -2.2279 1.2354,7-1',
  '1,1-dinitroethylene|C2H2N2O4|21330237|3d|10|9|O 2.2601 -0.3266 -0.3956|O -2.2574 -0.331 0.3919|O 1.2307 1.3118 0.6382|O -1.233 1.3174 -0.6311|N 1.2486 0.2046 0.0835,0-1,2-2|N -1.249 0.2036 -0.089,1-1,3-2|C 0 -0.5222 -2.0E-4,4-1,5-1|C 1.0E-4 -1.8577 0.0023,6-2|H -0.9149 -2.4381 -0.0705,7-1|H 0.9158 -2.4368 0.0771,7-1',
  '1,1-dinitropropane|C3H6N2O4|11757|3d|15|14|O 2.2118 -0.3367 -0.8373|O -1.0129 -1.9286 -0.6067|O 1.704 0.9371 0.8828|O -0.6065 -1.0731 1.3784|N 1.4079 0.2751 -0.1206,0-1,2-2|N -0.6032 -1.0305 0.1412,1-1,3-2|C -0.0545 0.2249 -0.4863,4-1,5-1|C -0.7821 1.4743 0.0013,6-1|C -2.2644 1.4575 -0.3526,7-1|H -0.1123 0.1145 -1.5747,6-1|H -0.3244 2.3636 -0.4503,7-1|H -0.699 1.5983 1.0887,7-1|H -2.7945 0.6501 0.1616,8-1|H -2.731 2.4023 -0.0557,8-1|H -2.4081 1.3347 -1.4309,8-1',
  '1,1-diphosphinoethanol|C2H8OP2|20814943|3d|13|12|P 1.5476 -1.041 0.0017|P -1.5609 -1.0243 -0.0165|O -0.0055 0.9881 1.1793|C 7.0E-4 0.1013 0.0501,0-1,1-1,2-1|C 0.0181 0.976 -1.2145,3-1|H 0.0192 0.3885 -2.1403,4-1|H -0.8509 1.6453 -1.2388,4-1|H 0.9006 1.628 -1.228,4-1|H 2.4992 -0.0304 0.2758,0-1|H 1.4439 -1.4952 1.3377,0-1|H -2.4872 -0.0021 -0.3322,1-1|H -1.385 -1.4727 -1.3471,1-1|H 0.8786 1.3899 1.2256,2-1',
  '1,1-diphosphorosoethane|C2H4O2P2|22987243|3d|10|9|P -1.5548 -0.8453 0.268|P 1.5549 -0.8453 0.2679|O -2.5542 0.0501 -0.3101,0-2|O 2.5541 0.05 -0.3102,1-2|C -1.0E-4 0.0897 -0.2532,0-1,1-1|C 2.0E-4 1.5008 0.3377,4-1|H -1.0E-4 0.1486 -1.3479,4-1|H 4.0E-4 1.487 1.4345,5-1|H 0.8789 2.0715 0.0159,5-1|H -0.8785 2.0716 0.0163,5-1',
  '1,2,2,2-tetraaminoethanol|C2H10N4O|20479946|3d|17|16|O -1.4697 -1.2298 -0.013|N 1.3542 -1.1564 0.4975|N 1.2725 1.2203 0.5251|N 0.6993 0.0334 -1.4495|N -1.6186 1.1402 -0.0206|C 0.6257 0.0141 0.0113,1-1,2-1,3-1|C -0.8635 -0.0219 0.4491,0-1,4-1,5-1|H -0.9189 -0.0431 1.5452,6-1|H 0.8938 -2.0019 0.1627,1-1|H 1.2971 -1.1909 1.5146,1-1|H 1.2549 1.2067 1.544,2-1|H 2.255 1.2082 0.256,2-1|H 0.1853 0.8401 -1.8021,3-1|H 0.2236 -0.7875 -1.8222,3-1|H -1.1902 1.9916 0.3403,4-1|H -2.5616 1.1068 0.3637,4-1|H -2.4185 -1.1607 0.187,0-1',
  '1,2,2,3-tetrachloro-1,1,3,3-tetrafluoro-propane|C3Cl4F4|69615|3d|11|10|Cl 0.083 -1.6405 1.4698|Cl -0.0814 -1.6861 -1.4159|Cl -1.6245 1.2471 -1.3479|Cl 1.57 1.3729 1.2547|F -1.2944 1.0517 1.1782|F -2.3599 -0.5982 0.2605|F 2.3694 -0.6077 -0.1493|F 1.3354 0.9454 -1.2534|C 8.0E-4 -0.5699 0.0097,0-1,1-1|C -1.3044 0.244 0.0848,2-1,4-1,5-1,8-1|C 1.3061 0.2412 -0.091,3-1,6-1,7-1,8-1',
  '1,2,2,3-tetrachloro-1,1,3-trifluoro-propane|C3HCl4F3|22743932|3d|11|10|Cl -0.0070 -2.1205 0.6472|Cl 0.6042 -0.7445 -1.821|Cl 1.6914 1.8629 -0.1144|Cl -1.7505 0.5667 1.6437|F 2.4645 -0.4885 0.4914|F -2.1526 -0.5101 -0.6398|F -1.1461 1.4096 -0.6962|C 0.164 -0.4742 -0.0848,0-1,1-1|C 1.3332 0.266 0.5889,2-1,4-1,7-1|C -1.2012 0.2325 -0.015,3-1,5-1,6-1,7-1|H 1.1482 0.4206 1.6557,8-1',
  '1,2,2,3-tetrachlorobutane|C4H6Cl4|12731302|3d|14|13|Cl 0.5397 -1.2457 1.6367|Cl -0.746 -1.7637 -0.9066|Cl 1.3697 1.8302 0.5123|Cl -2.3969 1.1022 -0.5886|C -0.2105 -0.4345 0.202,0-1,1-1|C 0.8282 0.4633 -0.5275,2-1,4-1|C -1.4643 0.3058 0.7081,3-1,4-1|C 2.0801 -0.2575 -1.0364,5-1|H 0.3529 0.936 -1.394,5-1|H -2.1557 -0.3863 1.2028,6-1|H -1.2126 1.0801 1.4394,6-1|H 2.7364 0.4422 -1.567,7-1|H 2.6638 -0.699 -0.2225,7-1|H 1.8303 -1.0524 -1.7451,7-1',
  '1,2,2,3-tetrachloropropane|C3H4Cl4|25717|3d|11|10|Cl -1.0395 -1.5456 -1.0063|Cl 1.039 -1.546 1.0061|Cl -2.0407 1.4203 0.1001|Cl 2.0411 1.42 -0.1|C 0 -0.463 0,0-1,1-1|C -0.8864 0.3572 0.9493,2-1,4-1|C 0.8865 0.3571 -0.9493,3-1,4-1|H -0.2894 0.9977 1.6062,5-1|H -1.4847 -0.2974 1.5932,5-1|H 0.2896 0.9978 -1.6061,6-1|H 1.4847 -0.2976 -1.5932,6-1',
  '1,2,2,3-tetrafluorobutane|C4H6F4|15722428|3d|14|13|F 0.2364 -0.2981 -1.3418|F 0.5842 -1.4226 0.4932|F -1.9976 -0.8411 0.0136|F 2.5045 0.3495 -0.0143|C 0.2395 -0.2001 0.0144,0-1,1-1|C -1.1689 0.1433 0.4727,2-1,4-1|C 1.2959 0.8044 0.4196,3-1,4-1|C -1.6939 1.4647 -0.0575,5-1|H -1.2291 0.1214 1.5657,5-1|H 1.3557 0.9098 1.5062,6-1|H 1.1367 1.7824 -0.0408,6-1|H -2.7466 1.5857 0.2186,7-1|H -1.1352 2.3151 0.3427,7-1|H -1.6467 1.4934 -1.151,7-1',
  '1,2,2,3-tetrafluoropropane|C3H4F4|13741834|3d|11|10|F -0.0171 0.8133 1.0909|F 0.017 0.8136 -1.0909|F 2.331 0.0107 -0.0026|F -2.3309 0.0107 0.0028|C 0 0.0079 -1.0E-4,0-1,1-1|C 1.2589 -0.8281 0.0196,2-1,4-1|C -1.2588 -0.8282 -0.0199,3-1,4-1|H 1.3295 -1.473 -0.8605,5-1|H 1.3302 -1.432 0.9283,5-1|H -1.3293 -1.4734 0.86,6-1|H -1.3303 -1.4317 -0.9288,6-1',
  '1,2,2,4-tetrachlorobutane|C4H6Cl4|579600|3d|14|13|Cl 0.8545 -0.6778 -1.7201|Cl 0.4558 -2.0584 0.8015|Cl 2.1951 1.8693 0.0268|Cl -3.3472 0.8547 0.153|C 0.6114 -0.426 0.0455,0-1,1-1|C -0.6706 0.3973 0.3068,4-1|C 1.8638 0.2305 0.6518,2-1,4-1|C -1.9629 -0.1895 -0.2653,3-1,5-1|H -0.5515 1.4052 -0.1105,5-1|H -0.7885 0.5305 1.3911,5-1|H 2.7614 -0.3679 0.4593,6-1|H 1.7608 0.3305 1.7379,6-1|H -2.1784 -1.1803 0.142,7-1|H -1.9344 -0.2562 -1.3557,7-1',
  '1,2,2,4-tetrafluorobutane|C4H6F4|21922288|3d|14|13|F 0.585 0.8461 1.0925|F 0.5725 0.8697 -1.0891|F 2.8022 -0.1922 0.0199|F -3.1983 -0.353 0.0068|C 0.4836 0.057 -0.0062,0-1,1-1|C -0.8659 -0.6506 -0.0088,4-1|C 1.6463 -0.9105 -0.023,2-1,4-1|C -2.0254 0.3334 0.0081,3-1,5-1|H -0.9531 -1.3065 0.865,5-1|H -0.9606 -1.2858 -0.8972,5-1|H 1.6373 -1.5683 0.8502,6-1|H 1.6623 -1.5088 -0.938,6-1|H -2.0058 0.96 0.9046,7-1|H -2.0151 0.9795 -0.8746,7-1',
  '1,2,2-triaminoethenol|C2H7N3O|20163833|3d|13|12|O 1.4077 1.1525 0|N -1.3782 1.19 0|N -1.4329 -1.1679 0|N 1.4337 -1.1497 0|C -0.6958 -0.0065 0,1-1,2-1|C 0.6655 -0.0183 0,0-1,3-1,4-2|H -0.8698 2.0654 5.0E-4,1-1|H -2.39 1.1797 8.0E-4,1-1|H -0.9782 -2.0711 6.0E-4,2-1|H -2.4431 -1.1053 9.0E-4,2-1|H 1.0014 -2.0639 -6.0E-4,3-1|H 2.4427 -1.0736 -8.0E-4,3-1|H 2.3434 0.8892 1.0E-4,0-1',
  '1,2,2-triaminoethylamine|C2H10N4|19982486|3d|16|15|N -1.4593 1.187 0.0835|N -1.4527 -1.1902 0.0715|N 1.4536 -1.1895 -0.0714|N 1.4585 1.1876 -0.0834|C -0.7031 0.0023 -0.321,0-1,1-1|C 0.703 0.0027 0.3208,2-1,3-1,4-1|H -0.6124 0.0028 -1.4145,4-1|H 0.6127 0.0072 1.4148,5-1|H -2.3777 1.1634 -0.3576,0-1|H -0.9993 2.0253 -0.2683,0-1|H -1.5762 -1.1932 1.0831,1-1|H -2.3885 -1.1442 -0.3293,1-1|H 0.9518 -2.0232 0.2317,2-1|H 2.3482 -1.1987 0.4162,2-1|H 2.3777 1.1628 0.356,3-1|H 0.9994 2.0256 0.2702,3-1',
  '1,2,2-triaminovinylamine|C2H8N4|17899866|3d|14|13|N -1.3978 1.1782 9.0E-4|N -1.3976 -1.1783 -7.0E-4|N 1.3978 -1.1784 0.0010|N 1.3977 1.1784 -7.0E-4|C -0.6845 0 -2.0E-4,0-1,1-1|C 0.6844 1.0E-4 -3.0E-4,2-1,3-1,4-2|H -0.9347 2.076 0.0022,0-1|H -2.409 1.1322 0.0017,0-1|H -0.9345 -2.076 -0.0024,1-1|H -2.4089 -1.1324 -0.0011,1-1|H 0.9347 -2.0761 0.0023,2-1|H 2.409 -1.1323 0.0020,2-1|H 0.9345 2.0762 -0.0023,3-1|H 2.409 1.1323 -6.0E-4,3-1',
  '1,2,2-trichloro-1,1,3,3-tetrafluoro-propane|C3HCl3F4|23237203|3d|11|10|Cl -0.6399 -0.7866 1.7846|Cl -0.2156 -2.0347 -0.795|Cl 1.7855 0.512 -1.6162|F 1.1896 1.3375 0.728|F 2.0808 -0.6442 0.6489|F -2.5081 -0.1515 -0.4558|F -1.3805 1.6048 0.1576|C -0.2116 -0.4538 0.0628,0-1,1-1|C 1.1898 0.1726 0.0255,2-1,3-1,4-1,7-1|C -1.2902 0.444 -0.5404,5-1,6-1,7-1|H -1.1104 0.6887 -1.5909,9-1',
  '1,2,2-trichloro-1,1-difluoro-butane|C4H5Cl3F2|21119103|3d|14|13|Cl 0.6745 0.1616 -1.932|Cl 0.7568 1.8805 0.4026|Cl -1.6434 -1.706 -0.3062|F -1.8744 0.8332 -0.5177|F -1.3422 0.113 1.464|C 0.3892 0.2003 -0.1542,0-1,1-1|C 1.3198 -0.8001 0.5672,5-1|C -1.0983 -0.0711 0.1381,2-1,3-1,4-1,5-1|C 2.818 -0.6113 0.3382,6-1|H 1.0792 -1.8249 0.2604,6-1|H 1.1307 -0.7548 1.6477,6-1|H 3.162 0.3703 0.6756,8-1|H 3.0881 -0.7319 -0.7146,8-1|H 3.3742 -1.3652 0.9058,8-1',
  '1,2,2-trichloro-1,1-difluoro-ethane|C2HCl3F2|9630|3d|8|7|Cl 1.4062 -1.6943 -0.1075|Cl 1.8996 1.1566 0.0942|Cl -1.8154 -1.0901 0.4115|F -1.0504 1.3455 0.471|F -0.582 0.2851 -1.3723|C 0.7648 -0.1557 0.5251,0-1,1-1|C -0.6229 0.153 -0.022,2-1,3-1,4-1,5-1|H 0.7523 -0.2148 1.6174,5-1',
  '1,2,2-trichloro-3-fluoro-propane|C3H4Cl3F|19782784|3d|11|10|Cl -0.1059 0.2334 -1.787|Cl -1.1136 1.6964 0.504|Cl 2.5192 -0.6954 0.0983|F -1.9177 -1.1671 0.0883|C -0.0708 0.3122 0.0081,0-1,1-1|C 1.3533 0.5933 0.5043,2-1,4-1|C -0.6646 -0.9728 0.5841,3-1,4-1|H 1.3712 0.6943 1.5949,5-1|H 1.7479 1.5229 0.0792,5-1|H -0.0788 -1.8574 0.3174,6-1|H -0.7385 -0.9326 1.676,6-1',
  '1,2,2-trichloropropane|C3H5Cl3|18505|3d|11|10|Cl 1.9069 -0.7604 0.5994|Cl 0.4456 1.7328 0.3553|Cl -2.3743 -0.0851 0.0575|C 0.4027 -0.015 -0.0554,0-1,1-1|C -0.7946 -0.6976 0.6181,2-1,3-1|C 0.4136 -0.1748 -1.5749,3-1|H -0.7701 -0.5642 1.7054,4-1|H -0.7918 -1.7744 0.4167,4-1|H 0.3742 -1.2323 -1.8603,5-1|H -0.4393 0.3254 -2.0461,5-1|H 1.3212 0.253 -2.0173,5-1',
  '1,2,2-trifluorobutane|C4H7F3|15722427|3d|14|13|F 0.0249 0.8138 -1.0972|F 0.0408 0.8151 1.0845|F 2.3575 0.0102 0.0162|C 0.0257 0.0079 -0.0058,0-1,1-1|C -1.2394 -0.8391 0.0040,3-1|C 1.2857 -0.8288 -0.0144,2-1,3-1|C -2.4951 0.0209 0.0126,4-1|H -1.2625 -1.4838 -0.8819,4-1|H -1.25 -1.4825 0.8911,4-1|H 1.3491 -1.473 0.8668,5-1|H 1.3644 -1.4332 -0.9221,5-1|H -2.5406 0.6601 -0.8749,6-1|H -3.3874 -0.6131 0.0195,6-1|H -2.5277 0.6613 0.8997,6-1',
  '1,2,2-trifluoropropane|C3H5F3|13394808|3d|11|10|F 0.4004 0.8168 1.0914|F 0.3693 0.8189 -1.0879|F -1.9437 0.0023 -0.0049|C 0.3871 0.01 0.0010,0-1,1-1|C -0.8677 -0.8317 0.0182,2-1,3-1|C 1.6545 -0.8163 -0.0178,3-1|H -0.9342 -1.4762 -0.8625,4-1|H -0.9374 -1.4366 0.9263,4-1|H 1.7268 -1.449 0.8722,5-1|H 1.7027 -1.4458 -0.9117,5-1|H 2.5297 -0.1586 -0.0285,5-1',
  '1,2,2-trihydroxyethylurea|C3H8N2O4|20264075|3d|17|16|O 1.3627 1.8182 -0.5228|O 0.968 -1.7935 -0.2219|O 2.0825 -0.2773 1.1797|O -1.8934 -0.7297 -0.9557|N -0.4968 0.6707 0.2671|N -2.6464 0.2682 0.9702|C 0.6786 0.5737 -0.5813,0-1,4-1|C 1.6335 -0.5381 -0.1423,1-1,2-1,6-1|C -1.6886 0.0077 0.0070,3-2,4-1,5-1|H 0.3496 0.3973 -1.6115,6-1|H 2.5061 -0.5465 -0.8063,7-1|H -0.4312 1.2403 1.1046,4-1|H 0.6977 2.5099 -0.6798,0-1|H 1.6538 -2.4727 -0.3381,1-1|H 2.9385 -0.7259 1.2855,2-1|H -2.4582 0.8799 1.7572,5-1|H -3.5708 -0.1462 0.9172,5-1',
  '1,2,3,3-tetrachloro-1,1,2-trifluoro-propane|C3HCl4F3|249738|3d|11|10|Cl 0.1038 -2.1587 0.3915|Cl 2.8877 -0.5384 0.2798|Cl 1.5139 1.9764 -0.0385|Cl -1.7479 0.333 1.7047|F 0.418 -0.4619 -1.5018|F -2.145 -0.5814 -0.6574|F -1.2775 1.3999 -0.5741|C 0.1609 -0.4403 -0.1582,0-1,4-1|C 1.3199 0.2958 0.5413,1-1,2-1,7-1|C -1.2338 0.1756 0.0127,3-1,5-1,6-1,7-1|H 1.1715 0.3436 1.6237,8-1',
  '1,2,3,3-tetrachloro-1,1-difluoro-propane|C3H2Cl4F2|22158439|3d|11|10|Cl -0.4993 -1.9806 -0.4443|Cl 1.8031 1.3693 1.0969|Cl -1.5423 1.1275 -1.3483|Cl -2.8594 -0.1298 0.9246|F 1.2272 0.4591 -1.229|F 2.1213 -0.9742 0.1398|C -0.1609 -0.4644 0.4748,0-1|C 1.2251 0.0466 0.0628,1-1,4-1,5-1,6-1|C -1.3147 0.5466 0.3227,2-1,3-1,6-1|H -0.1073 -0.7911 1.5202,6-1|H -1.1203 1.4317 0.9339,8-1',
  '1,2,3,3-tetrachlorobutane|C4H6Cl4|25737|3d|14|13|Cl -0.953 -1.8653 0.0669|Cl 1.3505 -0.0618 -1.7081|Cl 1.561 1.7059 0.587|Cl -3.1171 0.483 0.1317|C -0.4507 -0.1629 0.4048,0-1|C 1.0508 0.0527 0.0627,1-1,2-1,4-1|C -1.4151 0.7912 -0.3197,3-1,4-1|C 1.9737 -0.9427 0.7746,5-1|H -0.5843 -0.042 1.487,4-1|H -1.3611 0.685 -1.4067,6-1|H -1.2108 1.835 -0.0674,6-1|H 3.0306 -0.7067 0.5998,7-1|H 1.8081 -0.9274 1.8581,7-1|H 1.8207 -1.9711 0.4307,7-1',
  '1,2,3,3-tetrafluorobutane|C4H6F4|21922271|3d|14|13|F -0.7064 1.5007 -0.0064|F 1.7885 0.8486 0.5669|F 1.1425 -0.0059 -1.3278|F -2.7306 -0.326 0.1649|C -0.4563 0.2162 0.3865,0-1|C 0.9841 -0.1007 0.0172,1-1,2-1,4-1|C -1.4917 -0.6726 -0.2756,3-1,4-1|C 1.4699 -1.4604 0.4743,5-1|H -0.5861 0.2024 1.4734,4-1|H -1.3433 -1.7281 -0.0353,6-1|H -1.4859 -0.5447 -1.3617,6-1|H 2.5345 -1.5709 0.2427,7-1|H 0.9412 -2.2709 -0.0351,7-1|H 1.3554 -1.5771 1.5562,7-1',
  '1,2,3,4-tetrachlorobutane|C4H6Cl4|18854|3d|14|13|Cl -0.0982 -1.8972 -1.1302|Cl 0.0937 -0.6965 2.0738|Cl 2.49 1.4708 -0.1073|Cl -2.5153 1.151 -0.8734|C 0.4034 -0.2439 -0.636,0-1|C -0.3845 0.234 0.6086,1-1,4-1|C 1.9219 -0.1916 -0.4229,2-1,4-1|C -1.9111 0.1735 0.4875,3-1,5-1|H 0.1567 0.3963 -1.4898,4-1|H -0.1153 1.272 0.8309,5-1|H 2.4385 -0.5233 -1.33,6-1|H 2.2675 -0.8293 0.3952,6-1|H -2.3824 0.5742 1.3914,7-1|H -2.2808 -0.8472 0.3514,7-1',
  '1,2,3,4-tetrafluorobutane|C4H6F4|21922283|3d|14|13|F -0.782 -1.3318 0.8213|F 0.3464 1.1602 0.5335|F -2.1689 0.9402 0.2683|F 2.869 0.3378 -0.0982|C -0.6698 -0.7416 -0.4017,0-1|C 0.5424 0.1823 -0.3946,1-1,4-1|C -1.9679 -0.0087 -0.6845,2-1,4-1|C 1.8309 -0.5384 -0.0442,3-1,5-1|H -0.5304 -1.5408 -1.1373,4-1|H 0.652 0.6836 -1.3618,5-1|H -1.9521 0.4841 -1.6606,6-1|H -2.8168 -0.6964 -0.6406,6-1|H 2.0406 -1.3528 -0.7434,7-1|H 1.7974 -0.9365 0.974,7-1',
  '1,2,3-trichloro-1,1,2,3-tetrafluoro-propane|C3HCl3F4|11435941|3d|11|10|Cl -0.0586 -2.1701 0.3802|Cl -1.6847 1.8498 -0.0429|Cl 1.7069 0.3995 1.6946|F -0.446 -0.4846 -1.4987|F -2.473 -0.5453 0.3225|F 2.1319 -0.4782 -0.6766|F 1.1617 1.456 -0.5714|C -0.1705 -0.4574 -0.1595,0-1,3-1|C -1.3564 0.2038 0.5462,1-1,4-1,7-1|C 1.1887 0.2265 0.0055,2-1,5-1,6-1,7-1|H -1.2153 0.2603 1.6292,8-1',
  '1,2,3-trichloro-1,1,2-trifluoro-propane|C3H2Cl3F3|25147036|3d|11|10|Cl -0.6932 1.7258 0.8027|Cl 1.6784 -0.517 1.6146|Cl -3.0163 -0.4857 0.173|F -0.6314 0.4732 -1.4315|F 1.3487 -1.2243 -0.8232|F 1.8608 0.8678 -0.536|C -0.3691 0.2204 -0.1132,0-1,3-1|C 1.1129 -0.1469 -0.0271,1-1,4-1,5-1,6-1|C -1.2908 -0.9133 0.3405,2-1,6-1|H -1.1337 -1.8031 -0.2765,8-1|H -1.1314 -1.1839 1.388,8-1',
  '1,2,3-trichloro-1,1,3,3-tetrafluoro-propane|C3HCl3F4|18987862|3d|11|10|Cl -0.076 -2.2299 -0.2088|Cl -1.5198 0.2636 1.6578|Cl 1.6457 1.7559 -0.5122|F -2.3554 -0.449 -0.6562|F -1.3615 1.4714 -0.5944|F 1.3101 0.0446 1.3643|F 2.3437 -0.6932 -0.3998|C 0.0013 -0.4632 -0.5588,0-1|C -1.2989 0.2066 -0.1006,1-1,3-1,4-1,7-1|C 1.3108 0.0933 0.0086,2-1,5-1,6-1,7-1|H 0.0473 -0.4122 -1.6524,7-1',
  '1,2,3-trichloro-1,1,3-trifluoro-propane|C3H2Cl3F3|22052836|3d|11|10|Cl -0.5513 1.9984 -0.3072|Cl -1.7105 -0.9926 -1.2977|Cl 1.7611 -1.4843 0.9111|F -2.45 0.0451 0.9253|F 2.1169 0.9291 0.1592|F 1.1458 -0.3523 -1.3045|C -0.1635 0.4433 0.5173,0-1|C -1.3412 -0.5278 0.3778,1-1,3-1,6-1|C 1.1927 -0.0588 0.0187,2-1,4-1,5-1,6-1|H -0.0723 0.7244 1.5724,6-1|H -1.1553 -1.4496 0.9352,7-1',
  '1,2,3-trichloro-1,3-difluoro-propane|C3H3Cl3F2|18185840|3d|11|10|Cl 0.3886 -2.0045 0.2158|Cl 1.7229 0.8198 1.3991|Cl -1.8994 1.6521 -0.3615|F 2.2156 0.0423 -0.9955|F -2.2781 -0.8236 0.1178|C -0.0293 -0.3625 -0.3993,0-1|C 1.1834 0.5652 -0.2765,1-1,3-1,5-1|C -1.3038 0.1113 0.3002,2-1,4-1,5-1|H -0.2396 -0.525 -1.4621,5-1|H 0.971 1.5496 -0.7016,6-1|H -1.1678 0.238 1.378,7-1',
  '1,2,3-trichloro-1-fluoro-propane|C3H4Cl3F|13024457|3d|11|10|Cl 0.7318 -1.9927 0.0376|Cl -1.6638 1.6349 0.2077|Cl 2.2144 0.8859 -0.8259|F -1.9165 -0.8351 -0.3748|C 0.1811 -0.3681 0.5834,0-1|C -0.9348 0.1094 -0.3474,1-1,3-1,4-1|C 1.3878 0.5657 0.7194,2-1,4-1|H -0.2407 -0.5413 1.5799,4-1|H -0.5911 0.2549 -1.3754,5-1|H 2.1314 0.1364 1.3993,6-1|H 1.0916 1.5334 1.1344,6-1',
  '1,2,3-trichloro-2-(chloromethyl)propane|C4H6Cl4|251049|3d|14|13|Cl -0.0855 1.7697 -1.0033|Cl -2.8151 0.3161 0.0666|Cl 0.1058 -2.5051 -0.0942|Cl 2.7873 0.4342 0.0658|C -0.0118 0.2736 0.0233,0-1|C -1.2604 0.262 0.9399,1-1,4-1|C 0.0472 -0.9349 -0.9373,2-1,4-1|C 1.2325 0.3844 0.9391,3-1,4-1|H -1.281 -0.6264 1.5787,5-1|H -1.2559 1.1324 1.6058,5-1|H -0.8297 -0.967 -1.592,6-1|H 0.9234 -0.8938 -1.5918,6-1|H 1.2878 -0.4616 1.6317,7-1|H 1.1879 1.294 1.5488,7-1',
  '1,2,3-trichloro-2-fluoro-propane|C3H4Cl3F|12641672|3d|11|10|Cl -0.0048 -1.7311 0.2381|Cl 2.755 0.0179 -0.0884|Cl -2.7547 0.0187 -0.088|F 0.0037 0.3173 -1.3257|C 2.0E-4 0.0443 0.0102,0-1,3-1|C 1.2547 0.6633 0.6296,1-1,4-1|C -1.254 0.6696 0.6242,2-1,4-1|H 1.2724 1.7433 0.4534,5-1|H 1.3023 0.4879 1.7092,5-1|H -1.3018 0.5023 1.705,6-1|H -1.2708 1.7482 0.4396,6-1',
  '1,2,3-trichloro-2-methyl-propane|C4H7Cl3|74636|3d|14|13|Cl -1.1532 1.5119 -0.9312|Cl 2.218 -1.136 -0.0962|Cl -1.8192 -1.6485 -0.0444|C -0.0327 0.4935 0.0648,0-1|C 0.9425 -0.1935 -0.9116,1-1,3-1|C -0.8735 -0.4802 0.9158,2-1,3-1|C 0.718 1.4529 1.0027,3-1|H 0.429 -0.8715 -1.6001,4-1|H 1.463 0.5517 -1.5237,4-1|H -0.2362 -1.0668 1.5853,5-1|H -1.5868 0.0644 1.5445,5-1|H 1.3412 2.1571 0.4394,6-1|H 0.0202 2.0414 1.6104,6-1|H 1.3693 0.9149 1.6997,6-1',
  '1,2,3-trichlorobut-2-ene|C4H5Cl3|127831|3d|12|11|Cl 0.2133 -2.1237 0.0731|Cl -2.422 -0.415 -0.4652|Cl 2.4896 0.604 -0.7704|C 0.1943 -0.3856 0.2408,0-1|C -0.931 0.3307 0.0484,1-1,3-2|C 1.5232 0.174 0.6586,2-1,3-1|C -1.0674 1.8157 0.2146,4-1|H 1.4216 1.069 1.2784,5-1|H 2.0998 -0.5452 1.2501,5-1|H -1.7435 2.0438 1.0455,6-1|H -0.1177 2.318 0.4134,6-1|H -1.4765 2.2671 -0.6962,6-1',
  '1,2,3-trichlorobutane|C4H7Cl3|29031|3d|14|13|Cl -0.6976 2.0398 -0.3561|Cl -0.9003 -1.2313 -1.3787|Cl 2.5397 -0.781 0.4493|C 0.1889 0.6445 0.349,0-1|C -0.6595 -0.6452 0.2983,1-1,3-1|C 1.5481 0.4756 -0.3396,2-1,3-1|C -2.0192 -0.5024 0.9777,4-1|H 0.3538 0.9131 1.3991,3-1|H -0.1281 -1.4502 0.8159,4-1|H 2.122 1.4059 -0.2711,5-1|H 1.4648 0.224 -1.4005,5-1|H -2.6896 0.1753 0.4395,6-1|H -1.9027 -0.1273 2.0,6-1|H -2.5209 -1.4748 1.0406,6-1',
  '1,2,3-trichloroprop-1-ene|C3H3Cl3|7286|3d|9|8|Cl -2.5348 -0.1066 0.662|Cl 0.1268 1.6741 -0.1542|Cl 2.6508 -0.1478 0.3567|C -1.3574 -0.5754 -0.5861,0-1|C 0.0044 -0.0594 -0.2402,1-1,3-1|C 1.1102 -0.7848 -0.0382,2-1,4-2|H -1.6978 -0.1725 -1.5451,3-1|H -1.3675 -1.6676 -0.6535,3-1|H 1.1248 -1.8659 -0.0924,5-1',
  '1,2,3-trichloropropane|C3H5Cl3|7285|3d|11|10|Cl 1.339 -1.7023 0.1748|Cl -2.4412 0.4305 -0.0577|Cl 1.386 1.6281 0.5961|C 0.0797 -0.5852 -0.4534,0-1|C -1.0745 -0.5364 0.549,1-1,3-1|C 0.711 0.7653 -0.8088,2-1,3-1|H -0.2778 -1.0469 -1.381,3-1|H -0.7705 -0.1116 1.5104,4-1|H -1.4636 -1.5424 0.7384,4-1|H 1.5284 0.6292 -1.5249,5-1|H -0.0193 1.4315 -1.2771,5-1',
  '1,2,3-trifluoro-2-(fluoromethyl)propane|C4H6F4|21731142|3d|14|13|F 0.0074 -0.0301 -1.3728|F 2.3578 -0.0084 0.0095|F -1.2028 -2.0167 0.0058|F -1.1878 2.0255 0.0131|C 0.0065 -1.0E-4 -0.0067,0-1|C 1.2758 -0.696 0.4666,1-1,4-1|C -1.24 -0.7363 0.466,2-1,4-1|C -0.017 1.4621 0.4185,3-1,4-1|H 1.3465 -1.7103 0.0628,5-1|H 1.3392 -0.7384 1.5581,5-1|H -1.3104 -0.7687 1.5574,6-1|H -2.1484 -0.2806 0.0615,6-1|H 0.0496 1.5739 1.5049,7-1|H 0.793 2.0266 -0.0524,7-1',
  '1,2,3-trifluorobutane|C4H7F3|21922270|3d|14|13|F -0.286 1.1184 -0.8085|F 1.2376 -1.1518 -0.6865|F -2.5821 0.0497 0.1533|C -0.2711 0.3413 0.3124,0-1|C 1.0825 -0.3495 0.404,1-1,3-1|C -1.4142 -0.6478 0.2015,2-1,3-1|C 2.2333 0.6396 0.4238,4-1|H -0.4322 1.0086 1.1652,3-1|H 1.1258 -0.9901 1.291,4-1|H -1.4566 -1.3207 1.0624,5-1|H -1.3498 -1.2349 -0.7188,5-1|H 2.2523 1.2366 -0.4937,6-1|H 3.1871 0.1046 0.475,6-1|H 2.1645 1.314 1.2824,6-1',
  '1,2,3-trifluoropropane|C3H5F3|12759425|3d|11|10|F -0.0583 -1.3833 0.3194|F -2.2167 0.2499 0.1031|F 1.857 0.5048 0.6253|C -0.0321 -0.2994 -0.5076,0-1|C -0.9527 0.7539 0.0733,1-1,3-1|C 1.4027 0.1742 -0.6135,2-1,3-1|H -0.404 -0.6301 -1.4821,3-1|H -0.9648 1.6643 -0.5323,4-1|H -0.6787 1.0029 1.1023,4-1|H 1.497 1.0515 -1.2594,5-1|H 2.0467 -0.6244 -0.9917,5-1',
  '1,2,3-trimethyl-1-nitro-isourea|C4H9N3O3|24753113|3d|19|18|O -1.5684 -0.9048 0.3703|O 1.5102 1.5776 -0.2991|O 2.8703 -0.1397 -0.1332|N 0.6662 -0.4607 0.1797|N 1.748 0.3804 -0.0932,1-1,2-2,3-1|N -1.0104 1.3017 0.0702|C -0.6193 0.0789 0.2078,0-1,3-1,5-2|C 0.9267 -1.8845 0.3554,3-1|C -2.0929 -1.5523 -0.7995,0-1|C -2.4305 1.6034 0.1419,5-1|H 0.9183 -2.3912 -0.6152,7-1|H 0.1837 -2.3619 1.0032,7-1|H 1.8913 -2.0767 0.8389,7-1|H -3.1729 -1.3878 -0.8322,8-1|H -1.8982 -2.625 -0.7217,8-1|H -1.6349 -1.1612 -1.7133,8-1|H -2.9112 1.1373 1.0084,9-1|H -2.9436 1.2975 -0.7749,9-1|H -2.5594 2.6854 0.2463,9-1',
  '1,2,3-trimethylguanidine|C4H11N3|123236|3d|18|17|N -1.2254 0.5402 -9.0E-4|N 1.098 0.8035 -4.0E-4|N 0.1087 -1.3779 0|C 0.0192 -0.0759 -6.0E-4,0-1,1-1,2-2|C -2.4878 -0.1629 8.0E-4,0-1|C 1.051 2.2483 7.0E-4,1-1|C 1.4364 -1.9753 4.0E-4,2-1|H -1.2857 1.5533 -0.0014,0-1|H 2.0359 0.4129 1.0E-4,1-1|H -2.5804 -0.789 0.8932,4-1|H -2.5814 -0.7913 -0.8899,4-1|H -3.3135 0.5548 3.0E-4,4-1|H 0.5418 2.6211 0.8945,5-1|H 0.5424 2.6224 -0.8929,5-1|H 2.0686 2.6507 0.0014,5-1|H 2.001 -1.7009 -0.8966,6-1|H 1.3349 -3.0651 7.0E-4,6-1|H 2.0007 -1.7005 0.8975,6-1',
  '1,2,3-trimethylisourea|C4H10N2O|22120552|3d|17|16|O -0.8848 -0.982 -3.0E-4|N 1.3362 -0.2323 2.0E-4|N -0.4739 1.2867 -4.0E-4|C -0.0101 0.0753 0,0-1,1-1,2-2|C 2.3892 0.7573 0,1-1|C -0.4332 -2.3476 1.0E-4,0-1|C -1.9234 1.4425 3.0E-4,2-1|H 1.6459 -1.1982 3.0E-4,1-1|H 2.3261 1.3883 -0.8917,4-1|H 3.3653 0.263 4.0E-4,4-1|H 2.3257 1.389 0.8912,4-1|H -1.3177 -2.9905 2.0E-4,5-1|H 0.1456 -2.5547 0.9046,5-1|H 0.146 -2.5551 -0.904,5-1|H -2.3734 1.0025 0.8965,6-1|H -2.3741 1.0031 -0.8957,6-1|H -2.1665 2.5096 9.0E-4,6-1',
  '1,2,4-trichloro-1,1,2-trifluoro-butane|C4H4Cl3F3|2782622|3d|14|13|Cl 0.1552 -1.6762 -1.2478|Cl 1.6895 1.3094 -1.4202|Cl -3.8611 0.7946 -0.0433|F 0.1218 -1.1367 1.2503|F 1.4463 1.1909 1.128|F 2.4839 -0.4885 0.2202|C 0.1342 -0.4581 0.0645,0-1,3-1|C -1.1283 0.4215 -0.0057,6-1|C 1.4305 0.3561 0.0548,1-1,4-1,5-1,6-1|C -2.4718 -0.3129 -7.0E-4,2-1,7-1|H -1.1147 1.1022 0.8557,7-1|H -1.0929 1.0512 -0.9031,7-1|H -2.5682 -0.9253 0.9009,9-1|H -2.57 -0.9684 -0.8699,9-1',
  '1,2,4-trichlorobut-1-ene|C4H5Cl3|21718139|3d|12|11|Cl -2.1398 1.2895 0.7385|Cl 0.7049 -1.5092 0.9266|Cl 2.8255 0.7271 0.2494|C -0.9495 -0.476 -0.994|C -2.1442 -0.3035 -0.0562,0-1,3-1|C 0.3898 -0.3343 -0.3176,1-1,3-1|C 1.3133 0.6064 -0.5468,2-1,5-2|H -1.0066 -1.4635 -1.4684,3-1|H -1.0277 0.2554 -1.809,3-1|H -2.1658 -1.0674 0.7267,4-1|H -3.077 -0.3818 -0.6232,4-1|H 1.1879 1.386 -1.2873,6-1',
  '1,2,4-trichlorobutane|C4H7Cl3|15707|3d|14|13|Cl 0.8331 -1.7804 -0.6085|Cl 2.3817 1.2031 -0.761|Cl -3.2543 0.6864 -0.2805|C 0.6143 -0.4626 0.5875,0-1|C -0.5995 0.4116 0.2337,3-1|C 1.9159 0.3343 0.7231,1-1,3-1|C -1.8912 -0.3924 0.1057,2-1,4-1|H 0.4196 -0.9622 1.5433,3-1|H -0.7206 1.1785 1.0095,4-1|H -0.4251 0.9426 -0.7099,4-1|H 2.7494 -0.3223 0.9936,5-1|H 1.8162 1.0849 1.5139,5-1|H -2.1291 -0.9063 1.0417,6-1|H -1.8457 -1.1307 -0.6981,6-1',
  '1,2-bis(methylperoxy)ethane|C4H10O4|20519614|3d|18|17|O 1.7704 0.4015 0.1167|O -1.7717 -0.4028 0.1164|O 2.9096 -0.5085 0.117,0-1|O -2.909 0.5085 0.1176,1-1|C 0.6221 -0.434 0.1267,0-1|C -0.6215 0.434 0.1271,1-1,4-1|C 4.0045 0.2596 -0.3606,2-1|C -4.0045 -0.2583 -0.3609,3-1|H 0.6293 -1.0852 -0.7553,4-1|H 0.6366 -1.076 1.0153,4-1|H -0.6295 1.0857 -0.7545,5-1|H -0.6366 1.0748 1.0164,5-1|H 4.8932 -0.3761 -0.3818,6-1|H 4.1889 1.1062 0.3071,6-1|H 3.7988 0.6167 -1.3739,6-1|H -4.8926 0.3783 -0.3818,7-1|H -4.1899 -1.1052 0.306,7-1|H -3.799 -0.6148 -1.3745,7-1',
  '1,2-diamino-1,1-dinitroso-propan-2-ol|C3H8N4O3|21538152|3d|18|17|O 1.5642 1.2762 -0.6349|O -1.7001 1.9125 -0.0105|O -1.4738 -2.0907 0.0198|N 1.6688 0.0868 1.4141|N -0.7938 -0.0574 -1.4906|N -1.0032 1.1744 0.6953,1-2|N -0.8693 -1.2647 0.7133,2-2|C 1.1571 0.0728 0.0356,0-1,3-1|C -0.4232 -0.0249 -0.0556,4-1,5-1,6-1,7-1|C 1.8733 -1.0851 -0.6865,7-1|H 2.9628 -0.9874 -0.5932,9-1|H 1.6829 -1.0717 -1.7651,9-1|H 1.5916 -2.0661 -0.2907,9-1|H 2.6835 0.1835 1.403,3-1|H 1.4775 -0.8052 1.8685,3-1|H -0.455 -0.9151 -1.9227,4-1|H -0.3342 0.7111 -1.9781,4-1|H 2.5112 1.3987 -0.452,0-1',
  '1,2-diamino-2,2-dichloro-ethane-1,1-diol|C2H6Cl2N2O2|22614115|3d|14|13|Cl 1.4527 1.4264 -0.7021|Cl 1.4308 -1.4874 -0.6289|O -1.3903 -1.1212 0.6578|O -1.3212 1.1976 0.5845|N -1.2434 -0.0401 -1.4346|N 1.1839 0.0318 1.4672|C -0.8316 0.0019 -0.0292,2-1,3-1,4-1|C 0.7191 -0.0090 0.0853,0-1,1-1,5-1,6-1|H -0.9149 -0.9084 -1.8552,4-1|H -2.2605 -0.0612 -1.4892,4-1|H 0.7989 -0.7643 1.9743,5-1|H 0.8078 0.8621 1.9234,5-1|H -2.2145 -1.3508 0.1971,2-1|H -2.1244 1.4504 0.0993,3-1',
  '1,2-diamino-2-methyl-propan-1-ol|C4H12N2O|22167166|3d|19|18|O -1.5166 1.1796 0.0169|N 1.2626 1.1733 0.605|N -1.6077 -1.1863 -0.0693|C 0.6095 -0.0053 0.0082,1-1|C -0.8828 -0.0266 0.4457,0-1,2-1,3-1|C 1.3698 -1.2433 0.511,3-1|C 0.7651 0.1086 -1.5174,3-1|H -0.9471 -0.047 1.5403,4-1|H 1.2551 -1.3704 1.5937,5-1|H 2.4433 -1.1686 0.2979,5-1|H 1.0167 -2.1597 0.0261,5-1|H 0.253 0.9924 -1.9143,6-1|H 1.8212 0.1875 -1.804,6-1|H 0.3638 -0.7713 -2.0315,6-1|H 2.2514 1.189 0.357,1-1|H 1.2255 1.1109 1.6219,1-1|H -1.5832 -1.191 -1.0869,2-1|H -1.162 -2.0486 0.2372,2-1|H -2.4677 1.0673 0.1846,0-1',
  '1,2-diaminoallylamine|C3H9N3|21684541|3d|15|14|N 1.4206 0.8401 0.8378|N 1.3935 -0.8275 -0.8708|N -1.0074 0.9671 -0.9299|C 0.6957 -0.316 0.3107,0-1,1-1|C -0.7604 -0.0023 0.0065,2-1,3-1|C -1.742 -0.6613 0.6457,4-2|H 0.7506 -1.1005 1.076,3-1|H 2.3875 0.5731 1.0194,0-1|H 1.029 1.1036 1.7416,0-1|H 0.9872 -1.7218 -1.1448,1-1|H 2.3628 -1.0251 -0.6253,1-1|H -1.9605 1.2125 -1.1671,2-1|H -0.2322 1.4345 -1.3829,2-1|H -2.7864 -0.4485 0.4407,5-1|H -1.5275 -1.4255 1.3852,5-1',
  '1,2-diaminobut-1-enylamine|C4H11N3|21742403|3d|18|17|N 0.2157 -1.8296 -0.012|N -2.1677 -0.3533 0.3249|N -0.998 1.6341 -0.1598|C 1.4797 0.1579 -0.5854|C 0.1539 -0.4665 -0.1767,0-1,3-1|C 2.3009 0.5911 0.6211,3-1|C -0.9844 0.2663 -0.0121,1-1,2-1,4-2|H 2.0622 -0.5597 -1.1781,3-1|H 1.3274 1.0123 -1.2545,3-1|H 1.7746 1.3484 1.2114,5-1|H 2.5226 -0.2586 1.2756,5-1|H 3.2528 1.0211 0.2936,5-1|H -0.6038 -2.355 0.2602,0-1|H 1.0968 -2.3121 -0.1387,0-1|H -2.2196 -1.3553 0.4463,1-1|H -2.9963 0.2153 0.4459,1-1|H -0.1535 2.1537 -0.3554,2-1|H -1.869 2.1281 -0.0111,2-1',
  '1,2-diaminobut-3-enylamine|C4H11N3|17802929|3d|18|17|N 0.1622 1.9066 0.071|N -2.264 0.3083 -0.2696|N -1.0248 -1.6904 0.0218|C 0.2163 0.4643 -0.2132,0-1|C -1.0501 -0.2581 0.3202,1-1,2-1,3-1|C 1.4819 -0.0965 0.3915,3-1|C 2.4786 -0.6342 -0.3218,5-2|H 0.2504 0.3499 -1.3058,3-1|H -1.109 -0.1362 1.4086,4-1|H 1.5855 -0.0541 1.4736,5-1|H -0.7174 2.2859 -0.278,0-1|H 0.8995 2.3829 -0.448,0-1|H -2.2422 0.1763 -1.2799,1-1|H -3.0739 -0.2095 0.0684,1-1|H -1.892 -2.1159 0.346,2-1|H -1.0006 -1.8248 -0.988,2-1|H 3.3634 -1.0183 0.174,6-1|H 2.4306 -0.7012 -1.4029,6-1',
  '1,2-diaminobutan-1-ol|C4H12N2O|20563065|3d|19|18|O 1.56 0.5639 -1.0581|N -0.6461 1.6251 0.3986|N 1.7419 -1.2522 0.4634|C -0.2518 0.2164 0.5248,1-1|C -1.0848 -0.6781 -0.4182,3-1|C 1.2673 0.1146 0.2624,0-1,2-1,3-1|C -2.5865 -0.5897 -0.1728,4-1|H -0.449 -0.0928 1.5597,3-1|H -0.8863 -0.4187 -1.4655,4-1|H -0.7847 -1.7249 -0.2902,4-1|H 1.8052 0.7711 0.9569,5-1|H -2.8261 -0.7937 0.8755,6-1|H -2.9831 0.3952 -0.4368,6-1|H -3.1093 -1.3288 -0.7888,6-1|H -0.0806 2.1964 1.0256,1-1|H -1.6102 1.7434 0.7059,1-1|H 1.5528 -1.5433 1.4216,2-1|H 2.7542 -1.2774 0.3501,2-1|H 2.4988 0.3691 -1.2185,0-1',
  '1,2-diaminobutan-2-ol|C4H12N2O|19872315|3d|19|18|O 0.0445 0.3757 1.4412|N -0.5219 1.6149 -0.5069|N 2.1593 -0.9597 -0.0057|C 0.014 0.3527 0.0135,0-1,1-1|C -0.8559 -0.8348 -0.4572,3-1|C 1.4727 0.2403 -0.4832,2-1,3-1|C -2.3128 -0.789 -0.0017,4-1|H -0.434 -1.7685 -0.064,4-1|H -0.8305 -0.9087 -1.5518,4-1|H 2.0532 1.1044 -0.1355,5-1|H 1.5028 0.2432 -1.5794,5-1|H -2.829 -1.7035 -0.3117,6-1|H -2.8463 0.0568 -0.4452,6-1|H -2.3865 -0.7146 1.0876,6-1|H -1.4379 1.7903 -0.0971,1-1|H 0.0703 2.3883 -0.2065,1-1|H 0.4705 1.2088 1.7051,0-1|H 2.1631 -0.9656 1.0134,2-1|H 3.1353 -0.9294 -0.2973,2-1',
  '1,2-diaminobutane-1,1,2,3-tetrol|C4H12N2O4|23175244|3d|22|21|O -0.115 -1.7137 0.6697|O -1.4418 1.6 -0.1687|O 1.2044 1.4273 -0.6516|O 2.2417 -0.6442 -0.4875|N -0.359 -0.8138 -1.505|N 1.5425 0.4679 1.484|C -0.1569 -0.4896 -0.0837,0-1,4-1|C -1.3936 0.3051 0.4364,1-1,6-1|C 1.2385 0.1965 0.0808,2-1,3-1,5-1,6-1|C -2.7608 -0.3354 0.2256,7-1|H -1.2703 0.4562 1.5163,7-1|H -3.5362 0.2537 0.7287,9-1|H -3.0381 -0.3588 -0.8335,9-1|H -2.7942 -1.3529 0.6258,9-1|H -0.5175 0.0447 -2.0313,4-1|H -1.1968 -1.3814 -1.6164,4-1|H 0.5427 -2.2853 0.2382,0-1|H 1.5769 -0.4118 1.9973,5-1|H 2.4713 0.8798 1.5567,5-1|H -2.167 2.0951 0.2493,1-1|H 1.8045 2.0391 -0.1933,2-1|H 3.0651 -0.4656 -0.0034,3-1',
  '1,2-diaminobutane-1,1-diol|C4H12N2O2|19776226|3d|20|19|O -1.9013 -0.8137 0.6434|O -1.2437 0.0812 -1.4017|N 0.664 -1.6353 -0.0394|N -1.3592 1.4849 0.5119|C 0.4125 -0.2396 0.3566,2-1|C -1.0517 0.1477 0.0091,0-1,1-1,3-1,4-1|C 1.5221 0.6763 -0.2097,4-1|C 2.9574 0.2985 0.1297,6-1|H 0.5053 -0.225 1.4521,4-1|H 1.4299 0.7266 -1.3021,6-1|H 1.3611 1.696 0.1598,6-1|H 3.0893 0.2004 1.2117,7-1|H 3.2485 -0.6439 -0.3435,7-1|H 3.6445 1.0725 -0.2274,7-1|H -0.0621 -2.2345 0.3518,2-1|H 1.5424 -1.9569 0.3643,2-1|H -0.7825 2.1758 0.0355,3-1|H -1.1212 1.5435 1.501,3-1|H -2.7283 -0.3494 0.8565,0-1|H -1.9327 0.7323 -1.6168,1-1',
  '1,2-diaminoethane-1,1,2,2-tetrol|C2H8N2O4|20365885|3d|16|15|O -1.217 -0.7225 1.1603|O -1.2063 -0.7161 -1.1748|O 1.2061 0.7118 1.1752|O 1.2396 0.7185 -1.1568|N -1.3174 1.3448 -0.0041|N 1.3054 -1.3418 0.0021|C -0.7822 -0.0172 -0.0032,0-1,1-1,4-1|C 0.7719 0.0225 0.0013,2-1,3-1,5-1,6-1|H -2.3347 1.3075 0.0372,4-1|H -1.0136 1.8266 0.841,4-1|H 0.9567 -1.8385 -0.817,5-1|H 0.9409 -1.8442 0.8107,5-1|H -2.0862 -0.3592 1.3989,0-1|H -2.0698 -0.3451 -1.4223,1-1|H 2.0566 0.3149 1.4279,2-1|H 2.0969 0.3226 -1.3872,3-1',
  '1,2-diaminoethane-1,1,2-triol|C2H8N2O3|19983644|3d|15|14|O -0.6641 -0.0536 -1.434|O -1.2076 -1.2169 0.5196|O 1.4601 1.232 -0.0252|N -1.3625 1.1477 0.4934|N 1.5761 -1.1349 -2.0E-4|C -0.6375 -0.0184 -0.0078,0-1,1-1,3-1|C 0.8355 0.044 0.4542,2-1,4-1,5-1|H 0.8777 0.062 1.5503,6-1|H -0.9068 1.9967 0.1607,3-1|H -1.2998 1.1749 1.5103,3-1|H 1.1373 -1.9763 0.3717,4-1|H 2.5193 -1.1082 0.3846,4-1|H -1.4952 0.3723 -1.7039,0-1|H -2.1524 -1.0343 0.6568,1-1|H 2.4047 1.1595 0.1927,2-1',
  '1,2-diaminoethane-1,1-diol|C2H8N2O2|23074816|3d|14|13|O -0.5092 -0.8366 1.1638|O -0.4918 -0.8271 -1.1731|N -1.5337 0.9356 -3.0E-4|N 2.0716 -0.055 0.0052|C -0.4215 -0.0178 -4.0E-4,0-1,1-1,2-1|C 0.8846 0.801 0.0048,3-1,4-1|H 0.9354 1.4447 -0.8816,5-1|H 0.9339 1.4345 0.898,5-1|H -1.4601 1.5469 -0.8125,2-1|H -1.4659 1.5399 0.8177,2-1|H 2.9064 0.5257 -0.0638,3-1|H 2.0637 -0.6465 -0.8247,3-1|H -1.4513 -0.8815 1.399,0-1|H -1.4304 -0.8692 -1.4228,1-1',
  '1,2-diaminoethane-1,2-diol|C2H8N2O2|13468045|3d|14|13|O 0.811 -1.1835 0.7595|O -0.8111 1.1837 0.7593|N 1.744 0.6821 -0.3822|N -1.7439 -0.6823 -0.3821|C 0.6927 -0.3318 -0.3772,0-1,2-1|C -0.6927 0.3317 -0.3772,1-1,3-1,4-1|H 0.8018 -0.9593 -1.2696,4-1|H -0.8017 0.959 -1.2698,5-1|H 2.6526 0.2244 -0.4406,2-1|H 1.6596 1.2595 -1.2178,2-1|H -2.6525 -0.2248 -0.4406,3-1|H -1.6594 -1.2598 -1.2178,3-1|H 1.7344 -1.4862 0.7875,0-1|H -1.7346 1.4864 0.7871,1-1',
  '1,2-diaminoethanol|C2H8N2O|11343985|3d|13|12|O -0.5181 1.3568 0.1532|N -1.6975 -0.7008 0.0366|N 1.9641 0.0163 -0.1051|C -0.4845 0.0195 -0.3362,0-1,1-1|C 0.736 -0.6917 0.2515,2-1,3-1|H -0.4093 0.0631 -1.4288,3-1|H 0.7952 -1.7247 -0.1097,4-1|H 0.6708 -0.7162 1.3455,4-1|H -2.5033 -0.2473 -0.3916,1-1|H -1.666 -1.6463 -0.3427,1-1|H 2.0661 0.0341 -1.1191,2-1|H 2.7667 -0.4995 0.2538,2-1|H -1.3658 1.738 -0.1319,0-1',
  '1,2-diaminoethyl(dimethyl)amine|C4H13N3|18504900|3d|20|19|N 1.2065 0.1287 -0.245|N -0.7132 1.5662 -0.4631|N -2.5289 -0.5687 0.1702|C -0.2492 0.1708 -0.4879,0-1,1-1|C -1.1025 -0.6834 0.4744,2-1,3-1|C 1.6094 0.5723 1.0893,0-1|C 1.7778 -1.1859 -0.5378,0-1|H -0.4266 -0.1852 -1.5117,3-1|H -0.9528 -0.3811 1.5166,4-1|H -0.8238 -1.739 0.3929,4-1|H 1.2801 -0.112 1.8785,5-1|H 1.2288 1.5735 1.3164,5-1|H 2.7019 0.6435 1.1467,5-1|H 1.5137 -1.5091 -1.5509,6-1|H 1.4504 -1.9557 0.169,6-1|H 2.8723 -1.1403 -0.5033,6-1|H -1.6772 1.6128 -0.7897,1-1|H -0.1637 2.1073 -1.1296,1-1|H -2.8431 0.3826 0.3567,2-1|H -3.0556 -1.1663 0.8063,2-1',
  '1,2-diaminoethylamine|C2H9N3|10001931|3d|14|13|N -0.6144 1.3762 -0.1489|N -1.6641 -0.7611 -0.0326|N 1.9876 0.0476 0.1069|C -0.4769 0.0056 0.3338,0-1,1-1|C 0.7678 -0.6682 -0.2592,2-1,3-1|H -0.3976 0.023 1.4267,3-1|H 0.7032 -0.7132 -1.3533,4-1|H 0.8433 -1.7003 0.104,4-1|H -1.4772 1.7759 0.2173,0-1|H -0.711 1.371 -1.1634,0-1|H -1.7661 -0.7667 -1.0466,1-1|H -2.4917 -0.2928 0.3337,1-1|H 2.7966 -0.4617 -0.2466,2-1|H 2.0818 0.066 1.1215,2-1',
  '1,2-diaminoethylurea|C3H10N4O|18380128|3d|18|17|O -1.5329 0.7491 1.0099|N -0.2626 -0.675 -0.3197|N 1.763 -1.7246 0.2189|N 1.1299 1.9335 -0.2635|N -2.5124 -0.4185 -0.7074|C 1.0244 -0.4702 0.3277,1-1,2-1|C 1.8264 0.652 -0.343,3-1,5-1|C -1.4358 -0.0463 0.0771,0-2,1-1,4-1|H 0.8553 -0.235 1.3851,5-1|H 2.8076 0.7533 0.1359,6-1|H 1.9978 0.4204 -1.4011,6-1|H -0.2954 -1.3013 -1.1178,1-1|H 1.2451 -2.4603 0.6974,2-1|H 2.656 -1.6407 0.7029,2-1|H 1.7193 2.6635 -0.6612,3-1|H 0.9844 2.1834 0.7138,3-1|H -2.412 -1.0767 -1.4727,4-1|H -3.4395 -0.0421 -0.5396,4-1',
  '1,2-diaminopropan-1-ol|C3H10N2O|432774|3d|16|15|O -0.8513 -1.0967 0.8433|N 1.6787 -0.8009 -0.3865|N -1.7609 0.7042 -0.395|C 0.6845 0.2783 -0.4277,1-1|C -0.7309 -0.3296 -0.3539,0-1,2-1,3-1|C 0.9798 1.2447 0.7197,3-1|H 0.8013 0.8145 -1.377,3-1|H -0.894 -1.0087 -1.1994,4-1|H 0.8755 0.7643 1.699,5-1|H 2.0026 1.6323 0.6466,5-1|H 0.3064 2.1077 0.6939,5-1|H 1.4492 -1.5086 -1.0829,1-1|H 1.6542 -1.2684 0.5184,1-1|H -2.6793 0.2631 -0.3932,2-1|H -1.6913 1.2225 -1.2698,2-1|H -0.2839 -1.8801 0.7473,0-1',
  '1,2-diaminopropan-2-ol|C3H10N2O|17864655|3d|16|15|O -0.4496 -0.0459 -1.439|N -1.5265 0.837 0.485|N 2.0825 -0.0817 0.0129|C -0.4208 0.0152 -0.0134,0-1,1-1|C 0.9004 0.6788 0.4172,2-1,3-1|C -0.586 -1.4034 0.5372,3-1|H 0.9777 1.6767 -0.0325,4-1|H 0.9304 0.8022 1.5063,4-1|H -1.5515 -1.8311 0.2406,5-1|H 0.1758 -2.077 0.1288,5-1|H -0.5196 -1.4275 1.6304,5-1|H -1.5156 0.8531 1.5044,1-1|H -2.4148 0.4139 0.2188,1-1|H 2.9213 0.4454 0.2518,2-1|H 2.0878 -0.1876 -1.0007,2-1|H -1.3459 -0.3219 -1.6951,0-1',
  '1,2-diaminopropane-1,1,2,3-tetrol|C3H10N2O4|20217105|3d|19|18|O -0.595 -0.8247 -1.3705|O 1.9386 -0.9688 -0.1338|O 1.3052 0.7188 1.3461|O -2.7252 0.4293 0.0681|N -0.6664 -1.3087 0.9531|N 1.4031 1.1812 -0.9777|C -0.3861 -0.2839 -0.0622,0-1,4-1|C 1.1004 0.1748 0.0399,1-1,2-1,5-1,6-1|C -1.3745 0.882 0.1371,3-1,6-1|H -1.2321 1.3734 1.1056,8-1|H -1.2656 1.6273 -0.657,8-1|H -0.0115 -2.0811 0.8374,4-1|H -0.4887 -0.9262 1.8814,4-1|H 0.8635 2.0269 -0.8045,5-1|H 1.1162 0.8373 -1.8929,5-1|H -1.4817 -1.2239 -1.3716,0-1|H 2.7638 -0.646 -0.5331,1-1|H 1.9998 1.3929 1.2566,2-1|H -3.2937 1.2077 0.1973,3-1',
  '1,2-diaminovinylamine|C2H7N3|18680352|3d|12|11|N 1.6077 -0.7881 -1.0E-4|N 0.6072 1.3703 0|N -1.9645 -0.0038 -1.0E-4|C 0.4835 0.0025 1.0E-4,0-1,1-1|C -0.7339 -0.5809 1.0E-4,2-1,3-2|H -0.8214 -1.6637 1.0E-4,4-1|H 1.5269 -1.7972 5.0E-4,0-1|H 2.518 -0.3459 6.0E-4,0-1|H -0.2129 1.9626 -6.0E-4,1-1|H 1.5334 1.7783 -0.0010,1-1|H -2.7906 -0.5888 -0.0010,2-1|H -2.0568 1.0037 -8.0E-4,2-1',
  '1,2-dibromoacetylene|C2Br2|61169|3d|4|3|Br 2.4999 -5.0E-4 1.0E-4|Br -2.4999 -4.0E-4 0|C 0.6 5.0E-4 -1.0E-4,0-1|C -0.5999 4.0E-4 0,1-1,2-3',
  '1,2-dibromoethane|C2H4Br2|7839|3d|8|7|Br 2.3064 -0.1219 0.014|Br -2.3065 0.1218 0.014|C 0.4894 0.5743 -0.014,0-1|C -0.4893 -0.5742 -0.014,1-1,2-1|H 0.4037 1.1943 -0.9112,2-1|H 0.3867 1.2098 0.8705,2-1|H -0.3865 -1.2098 0.8705,3-1|H -0.4036 -1.1941 -0.9112,3-1',
  '1,2-dibromoethylene|C2H2Br2|10897|3d|6|5|Br 2.2934 0.0954 0|Br -2.2936 -0.0952 0|C 0.5136 -0.4257 0,0-1|C -0.5135 0.4255 0,1-1,2-2|H 0.3831 -1.5012 0,2-1|H -0.3829 1.5009 0,3-1',
  '1,2-dibromopropane|C3H6Br2|6553|3d|11|10|Br -0.621 1.7449 0.1386|Br 2.3393 0.0225 -0.1351|C -0.519 -0.151 -0.3641,0-1|C 0.6445 -0.8148 0.353,1-1,2-1|C -1.8438 -0.8015 0.0077,2-1|H -0.38 -0.1578 -1.4501,2-1|H 0.5708 -0.733 1.4418,3-1|H 0.738 -1.8695 0.0783,3-1|H -2.0346 -0.7467 1.0855,4-1|H -2.6816 -0.3142 -0.5034,4-1|H -1.8478 -1.8579 -0.2814,4-1',
  '1,2-dichloro-1,1,2,2-tetrafluoro-ethane|C2Cl2F4|6429|3d|8|7|Cl 1.5468 -1.3431 0.6456|Cl -1.5471 -1.3437 -0.6444|F 1.2628 1.191 0.4442|F 1.0436 0.097 -1.4234|F -1.0434 0.0987 1.4233|F -1.2627 1.1906 -0.4454|C 0.7512 0.0546 -0.0988,0-1,2-1,3-1|C -0.7512 0.0549 0.0988,1-1,4-1,5-1,6-1',
  '1,2-dichloro-1,1,2,3-tetrafluoro-propane|C3H2Cl2F4|19816627|3d|11|10|Cl 0.7946 1.5601 1.0516|Cl -1.6279 -0.827 1.4801|F 0.699 0.6638 -1.3405|F -1.7974 1.0082 -0.3026|F -1.3487 -0.979 -1.0601|F 2.619 -0.5722 0.098|C 0.4151 0.2261 -0.0767,0-1,2-1|C -1.0729 -0.1134 -0.0477,1-1,3-1,4-1,6-1|C 1.3192 -0.9667 0.198,5-1,6-1|H 1.1653 -1.7546 -0.5452,8-1|H 1.1811 -1.3879 1.1975,8-1',
  '1,2-dichloro-1,1,2-trifluoro-butane|C4H5Cl2F3|44717523|3d|14|13|Cl 0.7154 1.6333 0.9868|Cl -1.6267 -0.7223 1.5515|F 0.6329 0.6601 -1.3777|F -1.3266 -1.1145 -0.9603|F -1.85 0.92 -0.4048|C 0.3905 0.2454 -0.0968,0-1,2-1|C 1.3373 -0.9267 0.1975,5-1|C -1.0871 -0.1441 -0.0379,1-1,3-1,4-1,5-1|C 2.8142 -0.5511 0.1419,6-1|H 1.1636 -1.7142 -0.546,6-1|H 1.1329 -1.3617 1.1821,6-1|H 3.0982 0.1155 0.9612,8-1|H 3.43 -1.4526 0.228,8-1|H 3.0624 -0.0646 -0.8067,8-1',
  '1,2-dichloro-1,1,2-trifluoro-ethane|C2HCl2F3|9631|3d|8|7|Cl -1.5316 1.3754 -0.4586|Cl 1.7787 1.2859 0.1159|F -0.5882 -0.1493 1.3838|F -1.2534 -1.1666 -0.4214|F 1.3994 -1.2272 -0.1365|C -0.6103 -0.0577 0.0301,0-1,2-1,3-1|C 0.8054 -0.0605 -0.5133,1-1,4-1,5-1|H 0.8195 -0.0259 -1.6066,6-1',
  '1,2-dichloro-1,1,2-trifluoro-propane|C3H3Cl2F3|19786093|3d|11|10|Cl -1.4653 1.4311 0.6335|Cl 1.5742 1.2563 -0.8119|F -1.2225 -1.112 0.6639|F 1.2475 -1.2454 -0.3805|F 1.1044 0.0169 1.3831|C -0.7547 -0.0537 -0.0644,0-1,2-1|C 0.7654 -0.0555 0.0687,1-1,3-1,4-1,5-1|C -1.249 -0.2377 -1.4923,5-1|H -2.3392 -0.3479 -1.5111,7-1|H -0.9779 0.6002 -2.1419,7-1|H -0.8374 -1.1562 -1.9246,7-1',
  '1,2-dichloro-1,1,3,3-tetrafluoro-propane|C3H2Cl2F4|19816628|3d|11|10|Cl -0.6379 1.9807 0.0656|Cl 1.7372 -1.5848 -0.6824|F 2.0774 0.932 -0.3308|F 1.1195 -0.1228 1.3174|F -2.5086 -0.1971 -0.6867|F -1.4341 -0.706 1.1399|C -0.2076 0.355 -0.5756,0-1|C 1.1678 -0.0317 -0.0375,1-1,2-1,3-1,6-1|C -1.3138 -0.6254 -0.2099,4-1,5-1,6-1|H -0.1682 0.4808 -1.6623,6-1|H -1.1375 -1.6299 -0.6023,8-1',
  '1,2-dichloro-1,1,3-trifluoro-propane|C3H3Cl2F3|21954155|3d|11|10|Cl -1.1175 1.8639 0.101|Cl 1.7019 -1.4152 0.5737|F 1.7096 1.0774 0.0188|F 0.5798 -0.1689 -1.3653|F -1.8398 -0.9522 -0.6506|C -0.4154 0.3324 0.7279,0-1|C 0.8608 0.0182 -0.0508,1-1,2-1,3-1,5-1|C -1.4794 -0.7557 0.6454,4-1,5-1|H -0.1686 0.5296 1.7763,5-1|H -1.125 -1.7098 1.0449,7-1|H -2.3794 -0.4746 1.202,7-1',
  '1,2-dichloro-1,1-difluoro-ethane|C2H2Cl2F2|15442|3d|8|7|Cl 1.9758 -0.7597 0.0026|Cl -2.302 -0.0998 0.0012|F 0.321 0.8649 1.0916|F 0.3267 0.8681 -1.0903|C 0.407 0.065 -3.0E-4,0-1,2-1,3-1|C -0.7285 -0.9384 -0.0048,1-1,4-1|H -0.7039 -1.5739 0.8851,5-1|H -0.7049 -1.565 -0.901,5-1',
  '1,2-dichloro-1,1-difluoro-propane|C3H4Cl2F2|110951|3d|11|10|Cl -1.9905 -0.9622 0.0973|Cl 1.9034 0.9584 0.3967|F 0.5703 -0.3405 -1.3663|F 0.8997 -1.3865 0.5166|C -0.7626 0.2901 0.4871,0-1|C 0.6011 -0.1742 -0.0196,1-1,2-1,3-1,4-1|C -1.2213 1.6148 -0.1117,4-1|H -0.7503 0.3602 1.5798,4-1|H -1.2495 1.572 -1.206,6-1|H -2.225 1.8771 0.2412,6-1|H -0.5562 2.4349 0.1761,6-1',
  '1,2-dichloro-1,2,3,3-tetrafluoro-propane|C3H2Cl2F4|150182|3d|11|10|Cl -0.2317 -1.597 -1.1952|Cl -1.8462 1.3581 -1.0307|F 0.3869 -1.0053 1.2148|F -2.2034 -0.4388 0.753|F 1.5347 1.3544 0.6962|F 2.3205 -0.2619 -0.527|C 0.0448 -0.3556 0.0612,0-1,2-1|C -1.2323 0.4296 0.3549,1-1,3-1,6-1|C 1.2267 0.5165 -0.3273,4-1,5-1,6-1|H -1.0728 1.1273 1.1825,7-1|H 1.0602 1.1107 -1.2299,8-1',
  '1,2-dichloro-1,2-difluoro-ethane|C2H2Cl2F2|33241|3d|8|7|Cl -2.1139 0.463 -0.3627|Cl 2.1138 -0.463 -0.3627|F -0.5608 -1.249 0.7364|F 0.5607 1.2489 0.7364|C -0.5986 -0.465 -0.3737,0-1,2-1|C 0.5987 0.465 -0.3737,1-1,3-1,4-1|H -0.6074 -1.1177 -1.2517,4-1|H 0.6075 1.1177 -1.2516,5-1',
  '1,2-dichloro-1,2-difluoro-ethylene|C2Cl2F2|11736|3d|6|5|Cl -2.0479 -0.6514 -3.0E-4|Cl 2.0479 0.6515 -3.0E-4|F -0.7095 1.6356 1.0E-4|F 0.7095 -1.6356 1.0E-4|C -0.6029 0.2881 2.0E-4,0-1,2-1|C 0.6028 -0.2882 2.0E-4,1-1,3-1,4-2',
  '1,2-dichloro-1,3,3,3-tetrafluoro-prop-1-ene|C3Cl2F4|521137|3d|9|8|Cl 0.092 -2.2466 -0.0038|Cl 1.5686 1.8386 -0.0031|F -2.1387 -0.7086 -0.0024|F -1.2985 0.9848 -1.0777|F -1.2672 0.9612 1.0968|F 2.5372 -0.6127 -0.0031|C -1.1089 0.1778 -0.0018,2-1,3-1,4-1|C 0.2161 -0.5135 -0.0025,0-1,6-1|C 1.3993 0.119 -0.0024,1-1,5-1,7-2',
  '1,2-dichloro-1,3,3-trifluoro-propane|C3H3Cl2F3|18688752|3d|11|10|Cl 0.8471 1.9222 0.3296|Cl -2.2112 -1.151 0.6174|F -1.433 0.5972 -1.0857|F 0.9565 -0.5821 -1.3136|F 2.1958 -0.7228 0.4732|C 0.0957 0.3316 0.6971,0-1|C -1.3646 0.3706 0.2533,1-1,2-1,5-1|C 0.9137 -0.7657 0.0288,3-1,4-1,5-1|H 0.159 0.2158 1.7843,5-1|H -1.9105 1.1753 0.7554,6-1|H 0.5282 -1.7682 0.2293,7-1',
  '1,2-dichloro-1,3,4,4-tetrafluoro-butane|C4H4Cl2F4|21099919|3d|14|13|Cl -0.3232 -2.0264 0.1733|Cl -2.4088 1.7474 -0.326|F 0.6611 0.6694 1.316|F -2.9415 -0.7473 -0.1258|F 2.8599 0.9962 -0.1897|F 2.2585 -1.0865 -0.0552|C -0.6231 -0.3473 -0.3925,0-1|C 0.5605 0.5668 -0.0399,2-1,6-1|C -1.9491 0.1167 0.2173,1-1,3-1,6-1|C 1.9056 0.1111 -0.5775,4-1,5-1,7-1|H -0.7246 -0.4213 -1.4807,6-1|H 0.3836 1.5816 -0.4096,7-1|H -1.8986 0.1421 1.3105,8-1|H 1.9156 0.0389 -1.6686,9-1',
  '1,2-dichloro-1,4-difluoro-butane|C4H6Cl2F2|20026960|3d|14|13|Cl -0.5117 -1.6457 -0.9735|Cl -1.9449 1.3953 -0.9207|F -2.5288 -0.3853 0.8229|F 3.3576 0.5232 -0.0055|C -0.2283 -0.4182 0.3053,0-1|C 1.0199 0.4179 -6.0E-4,4-1|C -1.4875 0.4312 0.5021,1-1,2-1,4-1|C 2.3238 -0.3183 0.2701,3-1,5-1|H -0.0708 -0.9931 1.2246,4-1|H 1.0203 1.3197 0.6249,5-1|H 1.0166 0.7769 -1.037,5-1|H -1.3526 1.1268 1.3359,6-1|H 2.4058 -0.619 1.3186,7-1|H 2.4342 -1.2013 -0.3651,7-1',
  '1,2-dichloro-1-fluoro-ethane|C2H3Cl2F|79004|3d|8|7|Cl -2.0484 0.5936 0.0152|Cl 2.2422 0.0745 -0.1014|F -0.3853 -1.3431 0.1743|C -0.4495 -0.0906 -0.3505,0-1,2-1|C 0.641 0.7656 0.2624,1-1,3-1|H -0.351 -0.1679 -1.4374,3-1|H 0.622 1.7876 -0.1274,4-1|H 0.5535 0.7965 1.3525,4-1',
  '1,2-dichloro-1-fluoro-ethylene|C2HCl2F|79005|3d|6|5|Cl -0.5573 -1.6236 0|Cl 2.1567 -0.0098 0|F -1.6993 0.7714 0|C -0.5278 0.0986 1.0E-4,0-1,2-1|C 0.6277 0.7634 -1.0E-4,1-1,3-2|H 0.7005 1.8423 -1.0E-4,4-1',
  '1,2-dichloro-1-fluoro-propane|C3H5Cl2F|22075342|3d|11|10|Cl -1.1058 -1.2648 0.924|Cl 1.2838 1.1212 0.9559|F 1.4862 -0.9312 -0.5691|C -0.7387 -0.1679 -0.4446,0-1|C 0.744 0.2058 -0.47,1-1,2-1,3-1|C -1.6695 1.037 -0.3962,3-1|H -0.9587 -0.7508 -1.3454,3-1|H 0.9672 0.8167 -1.3499,4-1|H -1.572 1.6 0.5377,5-1|H -2.7152 0.722 -0.4848,5-1|H -1.4597 1.7194 -1.2267,5-1',
  '1,2-dichloro-1-hydroperoxy-ethane|C2H4Cl2O2|542768|3d|10|9|Cl 1.2504 1.6304 -0.0222|Cl -2.4584 -0.598 0.1308|O 0.5343 -0.8621 -0.3818|O 1.8513 -1.1781 0.1501,2-1|C 0.1014 0.3056 0.3135,0-1,2-1|C -1.2789 0.7023 -0.1904,1-1,4-1|H 0.0946 0.1173 1.393,4-1|H -1.6441 1.609 0.3009,5-1|H -1.2799 0.8568 -1.2741,5-1|H 1.5475 -1.8702 0.762,3-1',
  '1,2-dichloro-1-isocyanato-ethane|C3H3Cl2NO|12568759|3d|10|9|Cl -1.0951 -2.1934 -0.1156|Cl -1.2695 2.1411 -0.0701|O 2.5866 0.329 -0.3435|N 0.533 -0.251 0.6416|C -0.5706 -0.4895 -0.3011,0-1,3-1|C -1.7426 0.4251 0.0409,1-1,4-1|C 1.5582 0.0387 0.1479,2-2,3-2|H -0.278 -0.3599 -1.3517,4-1|H -2.5811 0.2698 -0.6453,5-1|H -2.0964 0.2611 1.0642,5-1',
  '1,2-dichloro-1-isocyano-ethane|C3H3Cl2N|21414614|3d|9|8|Cl -1.3811 -1.7445 -0.0772|Cl 2.349 0.4593 0.093|N -0.7291 0.7624 0.0873|C -0.1746 -0.5208 0.4026,0-1,2-1|C 1.1289 -0.7657 -0.3421,1-1,3-1|C -1.1931 1.8093 -0.1637,2-3|H -0.0354 -0.5995 1.4858,3-1|H 1.5476 -1.7474 -0.0999,4-1|H 0.9905 -0.7036 -1.4264,4-1',
  '1,2-dichloro-1-methoxy-ethane|C3H6Cl2O|162049|3d|12|11|Cl -1.2021 -1.6865 -0.0224|Cl 2.4414 0.6419 0.1173|O -0.564 0.8443 -0.3141|C -0.0893 -0.3345 0.3371,0-1,2-1|C 1.2877 -0.6788 -0.2156,1-1,3-1|C -1.8737 1.2137 0.0976,2-1|H -0.0586 -0.1852 1.4224,3-1|H 1.6894 -1.5905 0.2368,4-1|H 1.2643 -0.7985 -1.3034,4-1|H -1.9772 1.1725 1.1866,5-1|H -2.6328 0.5941 -0.3876,5-1|H -2.0442 2.2463 -0.221,5-1',
  '1,2-dichloro-1-nitroso-ethane|C2H3Cl2NO|20534544|3d|9|8|Cl 0.243 -1.8514 -0.0374|Cl 2.5721 0.4735 0.2938|O -2.2611 0.5551 0.4027|N -1.4232 0.183 -0.4266,2-2|C -0.1017 -0.1181 0.2026,0-1,3-1|C 0.9709 0.7579 -0.4353,1-1,4-1|H -0.1682 0.0614 1.2813,4-1|H 0.7397 1.82 -0.3001,5-1|H 1.0619 0.5729 -1.5115,5-1',
  '1,2-dichloro-2-fluoro-propane|C3H5Cl2F|101669|3d|11|10|Cl 1.9363 -0.8123 -0.2914|Cl -2.3429 -0.0863 -0.0462|F 0.3226 0.2727 1.3726|C 0.4025 0.0555 0.0301,0-1,2-1|C -0.7623 -0.835 -0.3929,1-1,3-1|C 0.4439 1.4054 -0.6723,3-1|H -0.7337 -1.0561 -1.4646,4-1|H -0.7468 -1.7797 0.1596,4-1|H 0.477 1.296 -1.7612,5-1|H 1.3214 1.9803 -0.3547,5-1|H -0.4263 2.0161 -0.4116,5-1',
  '1,2-dichloro-2-methyl-propane|C4H8Cl2|117943|3d|14|13|Cl -1.9056 0.9381 -0.0121|Cl 2.3774 0.0982 -0.0019|C -0.4007 -0.0646 0.0011,0-1|C 0.7897 0.9085 0.0496,1-1,2-1|C -0.4013 -0.9131 -1.2751,2-1|C -0.4594 -0.9672 1.2384,2-1|H 0.7703 1.5095 0.9653,3-1|H 0.7666 1.5983 -0.8012,3-1|H -0.3498 -0.2845 -2.1714,4-1|H 0.448 -1.6038 -1.3033,4-1|H -1.3103 -1.522 -1.3475,4-1|H -1.3607 -1.5913 1.2341,5-1|H -0.4667 -0.3773 2.162,5-1|H 0.4004 -1.644 1.2838,5-1',
  '1,2-dichloro-2-nitroso-propane|C3H5Cl2NO|85777|3d|12|11|Cl -1.4118 1.6623 -0.3849|Cl 2.4541 -0.34 -0.0337|O -0.9954 -1.816 -0.0394|N -0.657 -0.8541 -0.7372,2-2|C -0.2345 0.3623 0.0502,0-1,3-1|C 1.1535 0.8218 -0.4232,1-1,4-1|C -0.3089 0.1637 1.5682,4-1|H 1.1816 0.9688 -1.5089,5-1|H 1.4345 1.7694 0.0493,5-1|H 0.3296 -0.6593 1.9084,6-1|H 0.011 1.0677 2.0996,6-1|H -1.3295 -0.0676 1.8979,6-1',
  '1,2-dichloro-3,3,3-trifluoro-prop-1-ene|C3HCl2F3|521135|3d|9|8|Cl 0.7624 -1.89 1.0E-4|Cl 3.0722 0.4255 0|F -1.8317 -0.9594 -1.0E-4|F -1.3867 0.8704 1.0906|F -1.3865 0.8704 -1.0906|C -1.035 0.141 0,2-1,3-1,4-1|C 0.4196 -0.1913 1.0E-4,0-1,5-1|C 1.3857 0.7334 -1.0E-4,1-1,6-2|H 1.1788 1.7964 -2.0E-4,7-1',
  '1,2-dichloro-3,3-difluoro-butane|C4H6Cl2F2|9790|3d|14|13|Cl -0.6932 -2.0497 -0.1282|Cl -2.2577 0.9026 -0.6573|F 1.9071 -0.739 -0.1374|F 0.5422 0.4966 -1.2939|C -0.2815 -0.5071 0.7001,0-1|C 0.8899 0.1607 -0.0258,2-1,3-1,4-1|C -1.5434 0.3431 0.8743,1-1,4-1|C 1.4366 1.3928 0.6682,5-1|H 0.0626 -0.815 1.6939,4-1|H -2.3179 -0.2221 1.4037,6-1|H -1.328 1.2331 1.4731,6-1|H 2.3196 1.7585 0.1339,7-1|H 0.705 2.2055 0.6816,7-1|H 1.7434 1.1648 1.6934,7-1',
  '1,2-dichloro-3,3-difluoro-prop-1-ene|C3H2Cl2F2|256814|3d|9|8|Cl -0.6537 1.8874 -0.2598|Cl -2.8019 -0.5264 0.2461|F 1.9703 0.5829 0.6523|F 1.5594 -1.3645 -0.2187|C 1.2512 -0.0424 -0.3189,2-1,3-1|C -0.2119 0.2147 -0.1532,0-1,4-1|C -1.1135 -0.7517 0.0523,1-1,5-2|H 1.6102 0.3091 -1.2908,4-1|H -0.8518 -1.8002 0.1179,6-1',
  '1,2-dichloro-3-nitro-propane|C3H5Cl2NO2|4351999|3d|13|12|Cl 2.2278 1.4661 0.4047|Cl 1.808 -1.8357 0.1768|O -2.0637 0.7763 -0.741|O -2.0028 -1.0486 0.492|N -1.5565 0.0533 0.1324,2-1,3-2|C 0.7611 0.6924 -0.2874,0-1|C -0.3173 0.5276 0.7784,4-1,5-1|C 1.1434 -0.6315 -0.956,1-1,5-1|H 0.421 1.383 -1.0675,5-1|H -0.5703 1.4866 1.2445,6-1|H -0.0452 -0.1752 1.5717,6-1|H 0.2864 -1.0927 -1.4559,7-1|H 1.9066 -0.4629 -1.7235,7-1',
  '1,2-dichloroacetylene|C2Cl2|24227|3d|4|3|Cl 2.3535 -1.0E-4 0|Cl -2.3535 -1.0E-4 0|C 0.6 1.0E-4 -1.0E-4,0-1|C -0.6 1.0E-4 1.0E-4,1-1,2-3',
  '1,2-dichlorobutane|C4H8Cl2|12017|3d|14|13|Cl -0.1608 -1.7772 -0.3316|Cl 2.2042 0.5782 -0.7572|C -0.078 -0.2446 0.5953,0-1|C -0.9471 0.8428 -0.0534,2-1|C 1.3847 0.175 0.7725,1-1,2-1|C -2.403 0.4259 -0.2255,3-1|H -0.4874 -0.4774 1.5849,2-1|H -0.9113 1.7442 0.5704,3-1|H -0.5573 1.1246 -1.038,3-1|H 1.9635 -0.62 1.2543,4-1|H 1.4465 1.0623 1.4108,4-1|H -2.8278 0.0793 0.722,5-1|H -2.996 1.2812 -0.5664,5-1|H -2.5181 -0.3663 -0.9708,5-1',
  '1,2-dichloroethane-1,2-diol|C2H4Cl2O2|21841817|3d|10|9|Cl 1.2502 1.1482 0.9341|Cl -1.2506 -1.1485 0.9337|O 1.5069 -1.0339 -0.4722|O -1.5066 1.0341 -0.4722|C 0.7453 0.1639 -0.4616,0-1,2-1|C -0.7453 -0.1638 -0.4618,1-1,3-1,4-1|H 0.9971 0.7448 -1.3548,4-1|H -0.9969 -0.7444 -1.355,5-1|H 2.4335 -0.777 -0.3291,2-1|H -2.4333 0.7774 -0.3292,3-1',
  '1,2-dichloroethane|C2H4Cl2|11|3d|8|7|Cl 1.6464 -0.711 0.1375|Cl -1.6463 -0.7111 -0.1375|C 0.6836 0.7111 -0.331,0-1|C -0.6837 0.7111 0.331,1-1,2-1|H 0.5957 0.7093 -1.422,2-1|H 1.2473 1.6007 -0.0354,2-1|H -1.2475 1.6007 0.0354,3-1|H -0.5958 0.7094 1.4219,3-1',
  '1,2-dichloroethanol|C2H4Cl2O|156449|3d|9|8|Cl 2.0418 -0.6246 -0.0198|Cl -2.2526 -0.0771 0.0998|O 0.4094 1.3928 -0.1704|C 0.4498 0.0759 0.3584,0-1,2-1|C -0.6484 -0.7669 -0.2681,1-1,3-1|H 0.3491 0.1258 1.4472,3-1|H -0.635 -1.7942 0.1081,4-1|H -0.5649 -0.7844 -1.3593,4-1|H 1.223 1.8367 0.1233,2-1',
  '1,2-dichloroethyl-methyloximino-oxido-ammonium|C3H6Cl2N2O2|3671089|3d|15|14|Cl 1.9065 -1.9971 -0.4369|Cl 1.5277 2.321 -0.061|O -2.2274 -0.0242 0.3088|O -0.075 -0.5294 1.4675|N -0.0747 -0.3057 0.2087,3-1|N -1.0896 -0.0413 -0.5133,2-1,4-2|C 1.2114 -0.3573 -0.5332,0-1,4-1|C 2.1742 0.6629 0.0631,1-1,6-1|C -3.353 0.2709 -0.5037,2-1|H 1.0235 -0.1462 -1.592,6-1|H 2.3742 0.4734 1.1228,7-1|H 3.1306 0.6525 -0.4695,7-1|H -3.4809 -0.4989 -1.271,8-1|H -3.2376 1.2538 -0.9712,8-1|H -4.2435 0.2861 0.1301,8-1',
  '1,2-dichloroethylamine|C2H5Cl2N|22726158|3d|10|9|Cl -0.7365 1.5784 -0.1424|Cl 2.2253 0.0982 0.1257|N -1.7084 -0.8276 -0.0158|C -0.4958 -0.1135 0.359,0-1,2-1|C 0.7155 -0.7354 -0.3266,1-1,3-1|H -0.3833 -0.1242 1.4476,3-1|H 0.6342 -0.6933 -1.4182,4-1|H 0.8322 -1.7847 -0.0363,4-1|H -1.8223 -0.798 -1.0282,2-1|H -1.6163 -1.8131 0.2281,2-1',
  '1,2-dichloroethylene|C2H2Cl2|10900|3d|6|5|Cl 2.1437 0.1015 -2.0E-4|Cl -2.1439 -0.1011 -2.0E-4|C 0.5135 -0.4232 2.0E-4,0-1|C -0.5132 0.4227 2.0E-4,1-1,2-2|H 0.4242 -1.5014 1.0E-4,2-1|H -0.4237 1.5009 1.0E-4,3-1',
  '1,2-dichlorohydrazine|Cl2H2N2|19602652|3d|6|5|Cl 2.1118 0.1188 0.0094|Cl -2.1119 -0.1184 0.0094|N 0.4743 -0.5285 -0.0094,0-1|N -0.4742 0.528 -0.0094,1-1,2-1|H 0.3156 -1.1139 0.8093,2-1|H -0.3282 1.1031 -0.8378,3-1',
  '1,2-dichloroprop-1-ene|C3H4Cl2|11243|3d|9|8|Cl 1.9774 0.7693 0|Cl -2.2744 0.094 0|C 0.533 -1.5305 0|C 0.4379 -0.0378 -1.0E-4,0-1,2-1|C -0.674 0.705 1.0E-4,1-1,3-2|H 1.0713 -1.8787 -0.8881,2-1|H 1.0715 -1.8787 0.8879,2-1|H -0.4451 -2.0197 2.0E-4,2-1|H -0.6707 1.788 1.0E-4,4-1',
  '1,2-dichloroprop-2-en-1-ol|C3H4Cl2O|22074777|3d|10|9|Cl -1.6763 0.4464 -1.1493|Cl 1.1255 1.511 0.3645|O -1.2139 -0.3542 1.2958|C -0.7024 -0.5206 -0.0193,0-1,2-1|C 0.7404 -0.1228 -0.0728,1-1,3-1|C 1.7266 -0.9598 -0.419,4-2|H -0.8379 -1.5706 -0.2979,3-1|H 2.764 -0.6421 -0.4413,5-1|H 1.5179 -1.9893 -0.6907,5-1|H -2.1821 -0.4108 1.2277,2-1',
  '1,2-dichloropropan-1-ol|C3H6Cl2O|183916|3d|12|11|Cl 1.1173 -1.2682 0.9306|Cl -1.2412 1.1769 0.9471|O -1.5559 -0.9481 -0.5389|C 0.7381 -0.1856 -0.4498,0-1|C -0.742 0.2155 -0.4642,1-1,2-1,3-1|C 1.6836 1.0095 -0.4248,3-1|H 0.9442 -0.7853 -1.3434,3-1|H -0.95 0.8219 -1.3517,4-1|H 2.7242 0.681 -0.525,5-1|H 1.4711 1.6866 -1.2588,5-1|H 1.6068 1.582 0.5052,5-1|H -2.4736 -0.6551 -0.4077,2-1',
  '1,2-dichloropropan-2-ol|C3H6Cl2O|19034568|3d|12|11|Cl -1.9292 0.8239 0.311|Cl 2.3553 0.0867 0.0497|O -0.3615 -0.3158 -1.4239|C -0.4033 -0.0586 -0.0244,0-1,2-1|C 0.7691 0.8477 0.3555,1-1,3-1|C -0.4304 -1.3839 0.732,3-1|H 0.7601 1.7676 -0.2384,4-1|H 0.7418 1.1167 1.4163,4-1|H -1.3176 -1.9703 0.4643,5-1|H 0.4281 -2.0116 0.4701,5-1|H -0.4312 -1.2319 1.8164,5-1|H -1.2089 -0.7283 -1.6629,2-1',
  '1,2-dichloropropane-1,3-diol|C3H6Cl2O2|21798708|3d|13|12|Cl 0.3016 1.5176 1.0143|Cl -1.6506 -1.2362 0.916|O -2.0103 0.6882 -0.8046|O 2.6889 -0.1883 -0.3007|C 0.3253 0.2926 -0.3058,0-1|C -1.0644 -0.3275 -0.4966,1-1,2-1,4-1|C 1.4094 -0.7465 -0.0227,3-1,4-1|H 0.5839 0.8667 -1.2028,4-1|H -1.0442 -1.0256 -1.3398,5-1|H 1.2873 -1.6128 -0.6814,6-1|H 1.3937 -1.0942 1.0155,6-1|H -2.8873 0.2692 -0.7794,2-1|H 3.3473 -0.8813 -0.1218,3-1',
  '1,2-dichloropropane|C3H6Cl2|6564|3d|11|10|Cl -1.2275 1.3536 0.2707|Cl 1.9195 0.1738 0.6005|C -0.6179 -0.1547 -0.4756,0-1|C 0.8671 -0.0329 -0.822,1-1,2-1|C -0.9412 -1.3398 0.4265,2-1|H -1.1765 -0.2709 -1.4108,2-1|H 1.2082 -0.9329 -1.3438,3-1|H 1.0427 0.821 -1.4845,3-1|H -0.4991 -1.2366 1.4228,4-1|H -2.0244 -1.4437 0.5549,4-1|H -0.5706 -2.2715 -0.0139,4-1',
  '1,2-didiazobutane|C4H6N4|20522554|3d|14|13|N 1.5066 -0.7819 0.0503|N -1.8088 -0.5493 -0.1273|N 2.399 -1.4914 0.0887,0-2|N -2.7892 -0.6401 0.4484,1-2|C 0.5001 1.3765 0.6709|C 0.39 2.49 -0.3543,4-1|C 0.4785 0.0386 0.0079,0-2,4-1|C -0.6761 -0.4424 -0.7848,1-2,6-1|H -0.3315 1.4334 1.3808,4-1|H 1.4301 1.4874 1.2393,4-1|H 1.1982 2.4271 -1.0907,5-1|H 0.448 3.4662 0.1368,5-1|H -0.5598 2.4396 -0.8968,5-1|H -0.5311 -0.6917 -1.8432,7-1',
  '1,2-diethylhydrazine|C4H12N2|15374|3d|18|17|N -0.6029 -0.3889 5.0E-4|N 0.6029 0.3887 0.0173,0-1|C -1.7338 0.5296 -0.0084,0-1|C 1.7339 -0.5296 3.0E-4,1-1|C -3.0531 -0.2239 -7.0E-4,2-1|C 3.053 0.2241 -0.0090,3-1|H -1.7022 1.1901 0.8673,2-1|H -1.7041 1.1625 -0.9041,2-1|H 1.7129 -1.1765 0.8863,3-1|H 1.6934 -1.1764 -0.8853,3-1|H -0.6463 -0.9644 0.8417,0-1|H 0.6392 0.9762 -0.816,1-1|H -3.142 -0.8739 -0.8776,4-1|H -3.1498 -0.844 0.8969,4-1|H -3.8913 0.4801 -0.0161,4-1|H 3.1407 0.8581 -0.8977,5-1|H 3.1509 0.8604 0.8771,5-1|H 3.8913 -0.48 -0.0131,5-1',
  '1,2-difluoro-2-methyl-propane|C4H8F2|12756878|3d|14|13|F 0.3966 0.0075 1.3691|F -1.9589 0.0025 -0.0010|C 0.3922 0.0021 0.0033,0-1|C -0.8814 0.6982 -0.4562,1-1,2-1|C 1.6387 0.7421 -0.4653,2-1|C 0.4128 -1.4523 -0.45,2-1|H -0.9507 1.7079 -0.0408,3-1|H -0.9505 0.7529 -1.5467,3-1|H 1.6397 1.7705 -0.0883,4-1|H 2.5426 0.2622 -0.075,4-1|H 1.7039 0.7721 -1.5577,4-1|H -0.4446 -1.9995 -0.0437,5-1|H 1.3105 -1.9585 -0.0785,5-1|H 0.3943 -1.5357 -1.5414,5-1',
  '1,2-difluoroacetylene|C2F2|136491|3d|4|3|F 1.9378 0 0|F -1.9378 0 0|C 0.6 0 -1.0E-4,0-1|C -0.6 0 0,1-1,2-3',
  '1,2-difluorobutane|C4H8F2|21922267|3d|14|13|F -0.0336 1.2936 0.2613|F -2.3644 0.0086 -0.2589|C -0.0295 0.0259 -0.2423,0-1|C 1.2294 -0.6823 0.2447,2-1|C -1.2905 -0.6643 0.238,1-1,2-1|C 2.4887 0.0185 -0.2428,3-1|H -0.041 0.1138 -1.3335,2-1|H 1.244 -0.6982 1.3407,3-1|H 1.2353 -1.7213 -0.1034,3-1|H -1.3484 -1.6989 -0.1113,4-1|H -1.3686 -0.6414 1.3286,4-1|H 2.5262 0.0405 -1.3365,5-1|H 3.3783 -0.5081 0.1171,5-1|H 2.5335 1.049 0.1237,5-1',
  '1,2-difluoroethane|C2H4F2|12223|3d|8|7|F 1.3484 -0.5549 0.1498|F -1.3485 -0.5548 -0.1498|C 0.6962 0.5549 -0.2902,0-1|C -0.6961 0.5549 0.2902,1-1,2-1|H 0.6679 0.5074 -1.3819,2-1|H 1.2637 1.4339 0.0257,2-1|H -1.2635 1.434 -0.0255,3-1|H -0.6678 0.5073 1.3819,3-1',
  '1,2-difluoroethylene|C2H2F2|14841|3d|6|5|F -1.7824 0.1174 0|F 1.7825 -0.1172 0|C -0.5366 -0.3898 0,0-1|C 0.5366 0.3896 0,1-1,2-2|H -0.5459 -1.4688 -1.0E-4,2-1|H 0.5457 1.4687 0,3-1',
  '1,2-difluoropropane|C3H6F2|18960304|3d|11|10|F -0.4864 -1.2989 0.1595|F 1.8892 0.0017 -0.1265|C -0.4356 -0.0286 -0.3324,0-1|C 0.7682 0.6604 0.2762,1-1,2-1|C -1.7353 0.6655 0.0233,2-1|H -0.3209 -0.1086 -1.4177,2-1|H 0.8517 1.7006 -0.0505,3-1|H 0.7421 0.621 1.3688,3-1|H -1.8802 0.6882 1.1084,4-1|H -1.7562 1.6913 -0.3564,4-1|H -2.5829 0.1178 -0.401,4-1',
  '1,2-dihydroperoxyacetylene|C2H2O4|5772786|3d|8|7|O 1.8535 0.3151 0.5174|O -1.8534 0.2646 -0.545|O 2.5027 -0.5984 -0.4043,0-1|O -2.503 -0.5573 0.4588,1-1|C 0.5768 0.296 0.1522,0-1|C -0.5767 0.28 -0.179,1-1,4-3|H 2.9092 0.0887 -0.9605,2-1|H -2.9095 0.1795 0.9471,3-1',
  '1,2-dihydroperoxyethane|C2H6O4|20690198|3d|12|11|O 1.7286 0.5604 -0.0037|O -1.7286 -0.5604 -0.0037|O 2.9374 -0.2455 -0.0029,0-1|O -2.9374 0.2454 -0.0029,1-1|C 0.6583 -0.3764 0.0066,0-1|C -0.6583 0.3764 0.0066,1-1,4-1|H 0.7244 -1.0244 -0.8753,4-1|H 0.7296 -1.0141 0.8957,4-1|H -0.7233 1.0249 -0.8751,5-1|H -0.7306 1.0136 0.8958,5-1|H 3.1146 -0.1585 0.9493,2-1|H -3.1075 0.1712 -0.9576,3-1',
  '1,2-dihydroxyethylurea|C3H8N2O3|18380938|3d|16|15|O 1.6401 1.5273 -0.2557|O 2.1388 -1.2437 -0.5775|O -1.8546 -0.1523 1.2233|N -0.3229 0.294 -0.4665|N -2.4979 -0.2403 -0.9794|C 0.8236 0.555 0.3815,0-1,3-1|C 1.6482 -0.6997 0.6434,1-1,5-1|C -1.5753 -0.0403 0.0308,2-2,3-1,4-1|H 0.4779 0.9703 1.3343,5-1|H 2.5147 -0.4582 1.2675,6-1|H 1.0466 -1.4654 1.1437,6-1|H -0.1936 0.3399 -1.4722,3-1|H 1.0525 2.2551 -0.5206,0-1|H 2.6569 -2.0343 -0.3492,1-1|H -2.2468 -0.1425 -1.9574,4-1|H -3.4586 -0.4912 -0.7714,4-1',
  '1,2-diisocyanatoethane|C4H4N2O2|11521073|3d|12|11|O 3.6875 0.3845 0.148|O -3.6876 0.3845 -0.1479|N 1.3915 0.2466 -0.3331|N -1.3915 0.2466 0.3329|C 0.7307 -0.9446 0.2061,2-1|C -0.7307 -0.9446 -0.2061,3-1,4-1|C 2.538 0.3135 -0.0917,0-2,2-2|C -2.538 0.3135 0.0917,1-2,3-2|H 0.8011 -0.9561 1.3024,4-1|H 1.2076 -1.858 -0.1738,4-1|H -0.8011 -0.9562 -1.3023,5-1|H -1.2076 -1.8579 0.1739,5-1',
  '1,2-diisocyanoethane|C4H4N2|22341986|3d|10|9|N 1.422 0.0702 0.0791|N -1.4221 0.0703 -0.0794|C 0.6471 -1.0873 0.3952,0-1|C -0.6474 -1.0875 -0.3951,1-1,2-1|C 2.0562 1.017 -0.1791,0-3|C -2.0558 1.0173 0.1792,1-3|H 0.442 -1.0867 1.4717,2-1|H 1.2331 -1.9824 0.1618,2-1|H -0.4423 -1.0873 -1.4715,3-1|H -1.2334 -1.9824 -0.1613,3-1',
  '1,2-dimethoxy-1,2-dimethyl-hydrazine|C4H12N2O2|20543930|3d|20|19|O 1.2906 0.2312 -0.7625|O -1.2905 -0.2314 -0.7626|N 0.7243 -0.0469 0.5568,0-1|N -0.7244 0.0469 0.5568,1-1,2-1|C 1.0867 -1.4454 0.7989,2-1|C -1.0868 1.4456 0.7986,3-1|C 2.6792 0.4876 -0.5931,0-1|C -2.6791 -0.4876 -0.593,1-1|H 2.16 -1.5586 0.9813,4-1|H 0.8007 -2.1029 -0.0312,4-1|H 0.5946 -1.8162 1.7068,4-1|H -2.16 1.559 0.9811,5-1|H -0.8008 2.103 -0.0316,5-1|H -0.5946 1.8165 1.7064,5-1|H 3.013 1.0888 -1.4442,6-1|H 3.2491 -0.446 -0.6049,6-1|H 2.8873 1.0559 0.3204,6-1|H -3.0132 -1.0887 -1.444,7-1|H -3.2491 0.4459 -0.6046,7-1|H -2.8871 -1.0561 0.3205,7-1',
  '1,2-dimethoxyethane-1,1-diol|C4H10O4|17949228|3d|18|17|O -1.5316 0.8756 -0.0465|O 1.916 -0.2718 0.0194|O -0.484 -0.8411 1.2346|O -0.5453 -1.0238 -1.1066|C -0.5021 -0.1221 2.0E-4,0-1,2-1,3-1|C 0.8282 0.6428 -0.0376,1-1,4-1|C -2.847 0.3395 -0.0196,0-1|C 3.1658 0.4009 -0.0439,1-1|H 0.8909 1.3396 0.8083,5-1|H 0.8929 1.2276 -0.9642,5-1|H 0.3682 -0.7127 1.6827,2-1|H 0.2723 -0.9331 -1.6235,3-1|H -3.5561 1.1714 -0.0404,6-1|H -3.0129 -0.2343 0.8967,6-1|H -3.0265 -0.2894 -0.8964,6-1|H 3.9619 -0.3467 0.0075,7-1|H 3.276 1.0866 0.8018,7-1|H 3.2606 0.9469 -0.9874,7-1',
  '1,2-dimethoxyethane-1,2-diol|C4H10O4|21263609|3d|18|17|O -1.4387 0.7944 -0.1384|O 1.2955 0.5892 0.5381|O -0.8594 -1.1454 1.0919|O 1.4021 -1.4641 -0.6382|C -0.7546 -0.4626 -0.1543,0-1,2-1|C 0.721 -0.2189 -0.4909,1-1,3-1,4-1|C -2.8414 0.6517 -0.3179,0-1|C 2.4755 1.2557 0.1096,1-1|H -1.1739 -1.1157 -0.9312,4-1|H 0.7633 0.3206 -1.4464,5-1|H -1.6811 -1.6644 1.0687,2-1|H 2.1358 -1.3189 -1.2591,3-1|H -3.2953 1.6457 -0.2795,6-1|H -3.2726 0.0407 0.4805,6-1|H -3.0592 0.2074 -1.2938,6-1|H 2.8651 1.8373 0.9493,7-1|H 2.2511 1.9413 -0.7131,7-1|H 3.2377 0.5335 -0.1972,7-1',
  '1,2-dimethoxyethane|C4H10O2|8071|3d|16|15|O 1.7485 0.4951 -0.0107|O -1.7485 -0.4951 -0.0107|C 0.6437 -0.4009 -3.0E-4,0-1|C -0.6437 0.4009 -4.0E-4,1-1,2-1|C 2.9854 -0.2036 0.0111,0-1|C -2.9854 0.2035 0.0111,1-1|H 0.679 -1.0525 -0.8819,2-1|H 0.6837 -1.0417 0.8889,2-1|H -0.679 1.0524 -0.882,3-1|H -0.6838 1.0418 0.8888,3-1|H 3.7958 0.5303 -0.0010,4-1|H 3.0805 -0.8432 -0.8718,4-1|H 3.0713 -0.8034 0.9224,4-1|H -3.0713 0.8031 0.9225,5-1|H -3.7957 -0.5305 -0.0011,5-1|H -3.0805 0.8432 -0.8717,5-1',
  '1,2-dimethoxyethanol|C4H10O3|14928821|3d|17|16|O -1.6225 -0.7129 0.2206|O 1.8424 0.2475 -0.2989|O -0.6083 1.4258 0.2435|C -0.5559 0.101 -0.274,0-1,2-1|C 0.7533 -0.5214 0.1924,1-1,3-1|C -2.9005 -0.2291 -0.1699,0-1|C 3.0915 -0.3109 0.0863,1-1|H -0.5789 0.1456 -1.3698,3-1|H 0.7892 -0.5384 1.289,4-1|H 0.825 -1.5557 -0.1652,4-1|H -3.1088 0.7371 0.2986,5-1|H -3.655 -0.9444 0.1688,5-1|H -2.9651 -0.1443 -1.2589,5-1|H -1.1521 1.9534 -0.3657,2-1|H 3.2041 -1.3188 -0.3248,6-1|H 3.1807 -0.3358 1.1767,6-1|H 3.8889 0.3205 -0.3148,6-1',
  '1,2-dimethoxyethylene|C4H8O2|522390|3d|14|13|O -1.762 -0.4431 -0.2167|O 1.762 0.4431 -0.2166|C -0.6034 0.2814 -0.2161,0-1|C 0.6034 -0.2813 -0.2162,1-1,2-2|C -2.8288 0.2159 0.4328,0-1|C 2.8288 -0.216 0.4327,1-1|H -0.748 1.353 -0.2194,2-1|H 0.748 -1.3529 -0.2197,3-1|H -3.6936 -0.454 0.4419,4-1|H -3.1112 1.1279 -0.1045,4-1|H -2.5711 0.4548 1.4705,4-1|H 3.6936 0.4539 0.442,5-1|H 3.1112 -1.1279 -0.1047,5-1|H 2.5711 -0.4551 1.4704,5-1',
  '1,2-dimethoxyguanidine|C3H9N3O2|13301062|3d|17|16|O -2.0498 0.3331 -0.5327|O 1.8171 0.6639 -0.03|N -0.7246 0.503 -0.1695,0-1|N -0.7884 -1.7604 0.0868|N 1.3233 -0.6439 0.0856,1-1|C 0.0172 -0.6448 0.0104,2-1,3-1,4-2|C -2.8275 0.9393 0.492,0-1|C 3.2328 0.6099 0.0575,1-1|H -0.3162 1.422 -0.3005,2-1|H -3.8838 0.8133 0.2385,6-1|H -2.6133 2.0113 0.5568,6-1|H -2.6446 0.4566 1.458,6-1|H -0.3912 -2.6847 0.2156,3-1|H -1.7975 -1.6919 0.0149,3-1|H 3.6416 0.0031 -0.7564,7-1|H 3.539 0.1991 1.0246,7-1|H 3.6245 1.6265 -0.0319,7-1',
  '1,2-dimethyl-1-(methylamino)guanidine|C4H12N4|21341300|3d|20|19|N -0.6713 0.4775 -0.2092|N -1.7976 -0.3171 -0.4973,0-1|N 1.6483 0.5457 0.1625|N 0.5588 -1.5182 -0.3293|C 0.5788 -0.1521 -0.111,0-1,2-2,3-1|C -0.8477 1.9107 -0.017,0-1|C -2.3883 -0.7856 0.752,1-1|C 2.919 -0.1607 0.2493,2-1|H -2.4786 0.2378 -1.0139,1-1|H -0.2566 2.4671 -0.7518,5-1|H -0.5238 2.2011 0.9878,5-1|H -1.8941 2.2144 -0.131,5-1|H -1.6906 -1.3915 1.3391,6-1|H -3.2552 -1.4144 0.5261,6-1|H -2.7347 0.0495 1.3705,6-1|H 1.3962 -2.0873 -0.2846,3-1|H -0.3006 -1.9937 -0.5821,3-1|H 3.1815 -0.6343 -0.7024,7-1|H 2.9098 -0.9077 1.0498,7-1|H 3.7094 0.559 0.4842,7-1',
  '1,2-dimethyl-1-(methyleneamino)guanidine|C4H10N4|18740788|3d|18|17|N 0.6675 0.333 -0.0977|N -1.6725 0.5981 0.0696|N -0.6742 -1.5671 -0.0831|N 1.7494 -0.44 -0.4301,0-1|C -0.6358 -0.1859 -0.0334,0-1,1-2,2-1|C 0.9022 1.7763 -0.0509,0-1|C -2.988 -0.0238 0.1341,1-1|C 2.6515 -0.4906 0.4915,3-2|H 0.5051 2.1941 0.8801,5-1|H 0.4072 2.2657 -0.8963,5-1|H 1.9672 2.0281 -0.1024,5-1|H -1.5424 -2.0887 -0.0443,2-1|H 0.181 -2.1065 -0.1637,2-1|H -3.0859 -0.6659 1.0155,6-1|H -3.2065 -0.5971 -0.7728,6-1|H -3.7474 0.7602 0.2155,6-1|H 3.5662 -1.0803 0.3248,7-1|H 2.5619 0.0243 1.4639,7-1',
  '1,2-dimethyl-1-nitro-guanidine|C3H8N4O2|21641331|3d|17|16|O 0.9958 1.5438 -0.704|O 2.5203 0.4754 0.4533|N 0.5504 -0.5544 -0.0028|N 1.4067 0.5573 -0.0795,0-1,1-2,2-1|N -1.3987 0.764 0.365|N -1.5513 -1.4436 -0.5074|C -0.8467 -0.3537 -0.0222,2-1,4-2,5-1|C 1.1722 -1.8657 0.1974,2-1|C -2.8488 0.8767 0.3001,4-1|H 1.5378 -2.254 -0.7586,7-1|H 0.465 -2.5887 0.6178,7-1|H 2.0094 -1.8261 0.9027,7-1|H -2.5628 -1.4439 -0.5739,5-1|H -1.0788 -2.2481 -0.9042,5-1|H -3.3391 0.1352 0.9394,8-1|H -3.2135 0.7852 -0.7282,8-1|H -3.1442 1.8659 0.6636,8-1',
  '1,2-dimethyl-3-(methylamino)guanidine|C4H12N4|12393161|3d|20|19|N 0.8838 -0.4008 -0.4062|N -1.3867 -0.8894 -0.1527|N 1.976 0.457 -0.4116,0-1|N -0.7014 1.339 0.0259|C -0.3973 0.0851 -0.1707,0-1,1-1,3-2|C -1.1912 -2.2612 0.251,1-1|C 2.917 0.0010 0.603,2-1|C -2.1003 1.6692 0.2614,3-1|H 1.0484 -1.376 -0.6328,0-1|H -2.3616 -0.6074 -0.172,1-1|H 2.4182 0.4082 -1.3288,2-1|H -2.1611 -2.748 0.3927,5-1|H -0.6436 -2.317 1.1969,5-1|H -0.6468 -2.8199 -0.516,5-1|H 3.2689 -1.0168 0.4016,6-1|H 2.4695 0.0319 1.6024,6-1|H 3.7895 0.6618 0.6128,6-1|H -2.5037 1.1546 1.14,7-1|H -2.7184 1.4706 -0.6205,7-1|H -2.1742 2.7428 0.4645,7-1',
  '1,2-dimethyl-3-nitro-guanidine|C3H8N4O2|15164686|3d|17|16|O 2.7643 -0.8248 -0.0282|O 1.8694 1.1794 0.123|N -1.7502 -0.8005 -0.2103|N 0.5792 -0.6616 -0.0996|N -0.7159 1.3309 0.0301|N 1.8041 -0.0479 0.0055,0-1,1-2,3-1|C -0.6365 0.0342 -0.0861,2-1,3-1,4-2|C -1.8866 -2.17 0.2324,2-1|C -2.0278 1.9604 0.0331,4-1|H -2.6448 -0.3517 -0.3875,2-1|H 0.5236 -1.6704 -0.2098,3-1|H -1.521 -2.2849 1.2572,7-1|H -1.3351 -2.847 -0.4264,7-1|H -2.9402 -2.4648 0.2111,7-1|H -2.5341 1.8342 -0.9293,8-1|H -1.9045 3.0355 0.1979,8-1|H -2.6588 1.5791 0.8427,8-1',
  '1,2-dimethylguanidine|C3H9N3|230867|3d|15|14|N 1.3268 0.3848 -2.0E-4|N -0.7034 -0.8013 2.0E-4|N -0.6048 1.5934 0|C -0.057 0.3273 1.0E-4,0-1,1-2,2-1|C 2.1975 -0.7665 0,0-1|C -2.1591 -0.7376 -2.0E-4,1-1|H 1.7778 1.2954 -3.0E-4,0-1|H 2.0289 -1.3786 -0.891,4-1|H 2.0292 -1.3781 0.8916,4-1|H 3.2427 -0.4434 -2.0E-4,4-1|H -2.5394 -0.2373 0.8965,5-1|H -2.559 -1.7565 -4.0E-4,5-1|H -2.5389 -0.2371 -0.8969,5-1|H -0.0157 2.4192 5.0E-4,2-1|H -1.6066 1.7486 5.0E-4,2-1',
  '1,2-dimethylhydrazine|C2H8N2|1322|3d|12|11|N -0.5047 -0.51 -0.0064|N 0.5046 0.5099 -0.0064,0-1|C -1.8073 0.1424 0.0064,0-1|C 1.8074 -0.1423 0.0064,1-1|H -0.4232 -1.0621 -0.8604,0-1|H 0.4135 1.0724 0.8398,1-1|H -1.947 0.789 -0.8672,2-1|H -1.9502 0.7357 0.9164,2-1|H -2.5938 -0.6188 -0.0128,2-1|H 1.9614 -0.7483 -0.8933,3-1|H 1.9359 -0.7765 0.8907,3-1|H 2.5936 0.6192 0.0247,3-1',
  '1,2-dimethylolguanidine|C3H9N3O2|14298521|3d|17|16|O 3.4676 -0.2178 -0.2042|O -2.9746 -0.2176 -0.6881|N 1.2287 0.4835 -0.0066|N -0.7604 -0.7399 0.2637|N -0.722 1.6524 0.129|C -0.1459 0.3993 0.1388,2-1,3-2,4-1|C 2.1234 -0.648 -0.0466,0-1,2-1|C -2.2169 -0.712 0.4139,1-1,3-1|H 1.6554 1.4002 -0.1052,2-1|H 2.0559 -1.2281 0.8791,6-1|H 1.8781 -1.3011 -0.8893,6-1|H -2.4939 -0.1424 1.3093,7-1|H -2.5468 -1.7418 0.5879,7-1|H -0.1577 2.4891 0.0271,4-1|H -1.7236 1.7844 0.2153,4-1|H 3.6368 0.4359 0.4952,0-1|H -3.9128 -0.2827 -0.441,1-1',
  '1,2-dinitroacetylene|C2N2O4|20521154|3d|8|7|O -2.5993 1.0482 0.3552|O 2.5993 1.0482 -0.3553|O -2.5994 -1.0483 -0.3551|O 2.5994 -1.0483 0.355|N -2.0462 0 -2.0E-4,0-1,2-2|N 2.0461 0 2.0E-4,1-1,3-2|C -0.6 2.0E-4 0,4-1|C 0.6 2.0E-4 2.0E-4,5-1,6-3',
  '1,2-dinitrobutane|C4H8N2O4|19756707|3d|18|17|O 2.105 1.2792 -0.9077|O 1.9091 0.8114 1.2364|O -2.629 -0.8027 0.5664|O -2.5874 0.8181 -0.9254|N 1.5417 0.7413 0.0555,0-1,1-2|N -2.0984 0.1816 0.0236,2-1,3-2|C 0.3098 -0.0358 -0.2236,4-1|C 0.5667 -1.4847 0.2051,6-1|C -0.8041 0.6428 0.5568,5-1,6-1|C 1.6866 -2.1511 -0.5871,7-1|H 0.1326 0.0169 -1.3055,6-1|H -0.3425 -2.0763 0.0484,7-1|H 0.7979 -1.5519 1.2756,7-1|H -0.7839 0.4107 1.6278,8-1|H -0.7932 1.734 0.4454,8-1|H 2.6581 -1.6897 -0.3863,9-1|H 1.4921 -2.0971 -1.663,9-1|H 1.7608 -3.2081 -0.3111,9-1',
  '1,2-dinitroethane|C2H4N2O4|61420|3d|12|11|O -2.4556 -1.0711 0.089|O 2.372 1.1146 -0.1126|O -2.3415 1.1292 0.1096|O 2.4314 -1.0876 -0.0712|N -1.8613 0.0030 -0.101,0-1,2-2|N 1.8582 0.0023 0.0923,1-1,3-2|C -0.472 -0.0616 -0.5938,4-1|C 0.4688 -0.0287 0.5879,5-1,6-1|H -0.3684 -0.9807 -1.1813,6-1|H -0.3274 0.7903 -1.2679,6-1|H 0.3262 0.8607 1.2121,7-1|H 0.3626 -0.9121 1.2274,7-1',
  '1,2-dinitropropane|C3H6N2O4|12086477|3d|15|14|O -2.5536 -1.081 -0.0574|O -2.128 0.9948 -0.6615|O 2.2255 -1.2101 0.2629|O 2.6426 0.8674 -0.3408|N -1.8137 -0.0909 -0.1524,0-1,1-2|N 1.8936 -0.1186 -0.2307,2-1,3-2|C -0.4471 -0.2051 0.4073,4-1|C 0.5181 0.0117 -0.7432,5-1,6-1|C -0.3374 0.8317 1.5159,6-1|H -0.3545 -1.2125 0.831,6-1|H 0.4037 -0.7426 -1.5298,7-1|H 0.4263 1.0036 -1.2008,7-1|H -0.3823 1.857 1.1306,8-1|H 0.6071 0.7261 2.0601,8-1|H -1.1463 0.7175 2.2471,8-1',
  '1,2-dinitrosoethylene|C2N2O2|138191|3d|6|5|O -2.5137 -0.7373 0.1368|O 2.5135 -0.7375 -0.1368|N -2.0476 0.3687 -0.1547,0-2|N 2.0477 0.3687 0.1546,1-2|C -0.5983 0.3686 -0.0453,2-1|C 0.5984 0.3689 0.0454,3-1,4-2',
  '1,2-diphosphinoethane-1,2-dione|C2H4O2P2|20275619|3d|10|9|P -1.8989 -0.9593 -0.6916|P 1.8988 -0.9612 0.6893|O -1.1234 0.8539 1.053|O 1.1236 0.8567 -1.0507|C -0.7217 0.1049 0.1791,0-1,2-2|C 0.7217 0.105 -0.1791,1-1,3-2,4-1|H -1.3789 -0.854 -2.0035,0-1|H -2.9999 -0.0729 -0.7562,0-1|H 2.7356 -1.3064 -0.3982,1-1|H 1.1062 -2.1272 0.812,1-1',
  '1,3,3,3-tetrafluoroprop-1-ene|C3H2F4|2776729|3d|9|8|F -1.7432 1.0759 -0.0572|F -1.1925 -0.7889 -1.0404|F -1.1569 -0.6518 1.1338|F 2.8479 0.1583 -0.0125|C -0.8789 0.0311 -0.0055,0-1,1-1,2-1|C 0.5339 0.4939 -0.0295,4-1|C 1.5898 -0.3185 0.0113,3-1,5-2|H 0.7057 1.5651 -0.0836,5-1|H 1.5754 -1.3966 0.0658,6-1',
  '1,3,3,3-tetrafluoroprop-1-yne|C3F4|533999|3d|7|6|F 1.431 -0.2226 1.2431|F 1.4315 -0.9654 -0.814|F 1.4319 1.1877 -0.4288|F -3.0399 -1.0E-4 1.0E-4|C 0.9497 0 0,0-1,1-1,2-1|C -0.5019 3.0E-4 -1.0E-4,4-1|C -1.7022 1.0E-4 -2.0E-4,3-1,5-3',
  '1,3,3-triaminopropan-1-ol|C3H11N3O|20331827|3d|18|17|O 1.4479 0.9555 -0.9222|N -1.5083 1.005 0.8851|N -2.4208 -0.7702 -0.4123|N 2.4523 -0.7161 0.4385|C 0.0119 -0.7083 0.0227|C -1.2667 0.1052 -0.2398,1-1,2-1,4-1|C 1.2838 0.1289 0.2279,0-1,3-1,4-1|H -0.134 -1.359 0.8966,4-1|H 0.167 -1.3731 -0.8394,4-1|H -1.1433 0.7037 -1.1488,5-1|H 1.1681 0.7869 1.0956,6-1|H -2.3756 1.5152 0.7246,1-1|H -1.6539 0.4569 1.7319,1-1|H -2.27 -1.3837 -1.212,2-1|H -3.2407 -0.207 -0.6329,2-1|H 2.3198 -1.2832 1.2749,3-1|H 3.2662 -0.1293 0.6155,3-1|H 2.3129 1.39 -0.833,0-1',
  '1,3,3-trichloro-1,1,2,2-tetrafluoro-propane|C3HCl3F4|67909|3d|11|10|Cl 1.745 0.3738 1.6867|Cl -1.5361 1.9293 -0.1907|Cl -2.84 -0.6031 0.3448|F -0.4219 -0.6463 -1.4355|F -0.1181 -1.7061 0.4408|F 2.1165 -0.6794 -0.6152|F 1.2957 1.3299 -0.6511|C -0.1594 -0.4591 -0.1115,3-1,4-1|C 1.2321 0.1461 0.0063,0-1,5-1,6-1,7-1|C -1.3139 0.315 0.5253,1-1,2-1,7-1|H -1.1631 0.4401 1.6005,9-1',
  '1,3,3-trichloro-1,1-difluoro-butane|C4H5Cl3F2|22027034|3d|14|13|Cl 1.5598 -1.4545 0.8394|Cl 1.4924 1.4541 0.8468|Cl -2.7798 -0.0301 -0.9942|F -1.332 -1.0671 0.8384|F -1.3274 1.1096 0.7726|C -0.0601 -0.0326 -0.8868|C 1.3183 -0.0025 -0.1852,0-1,1-1,5-1|C -1.3063 -0.0031 0.0016,2-1,3-1,4-1,5-1|C 2.4351 0.0262 -1.2326,6-1|H -0.1026 -0.9334 -1.5145,5-1|H -0.1089 0.8284 -1.568,5-1|H 3.4281 0.0454 -0.7678,8-1|H 2.3544 0.9104 -1.8756,8-1|H 2.3917 -0.8553 -1.8828,8-1',
  '1,3,3-trichloro-1,1-difluoro-propane|C3H3Cl3F2|150185|3d|11|10|Cl -1.6188 -0.1946 1.6091|Cl 1.6275 1.6198 -0.0266|Cl 2.8795 -0.9962 -0.0871|F -2.105 -0.737 -0.8427|F -1.2032 1.2066 -0.5016|C 0.1964 -0.7054 -0.399|C -1.1682 -0.0879 -0.0996,0-1,3-1,4-1,5-1|C 1.3918 -0.1052 0.3474,1-1,2-1,5-1|H 0.3679 -0.6237 -1.4809,5-1|H 0.139 -1.7821 -0.1901,5-1|H 1.2755 -0.1969 1.4303,7-1',
  '1,3,3-trichlorobutane|C4H7Cl3|27126|3d|14|13|Cl 1.2491 1.5216 -0.7669|Cl 1.2761 -1.3797 -0.9983|Cl -3.2239 -0.0421 0.2397|C -0.5296 -0.0645 0.6038|C 0.9304 -0.0113 0.11,0-1,1-1,3-1|C -1.5974 0.0728 -0.4821,2-1,3-1|C 1.8953 -0.0967 1.2937,4-1|H -0.6881 -1.0095 1.1417,3-1|H -0.6823 0.7327 1.3446,3-1|H -1.523 -0.7209 -1.2296,5-1|H -1.5435 1.039 -0.9895,5-1|H 1.7531 -1.0277 1.8547,6-1|H 1.7399 0.733 1.9932,6-1|H 2.9416 -0.063 0.9679,6-1',
  '1,3,3-trifluorobutane|C4H7F3|21922300|3d|14|13|F 0.8806 0.1799 1.3463|F 0.3871 -1.308 -0.1674|F -2.0761 -0.6294 -0.1289|C -0.3416 0.9058 -0.5338|C 0.7468 -0.0115 0.0092,0-1,1-1,3-1|C -1.6868 0.6473 0.1269,2-1,3-1|C 2.0899 0.2159 -0.6524,4-1|H -0.063 1.9529 -0.3728,3-1|H -0.4478 0.7363 -1.6113,3-1|H -2.4519 1.3181 -0.2741,5-1|H -1.6374 0.7775 1.2119,5-1|H 2.8359 -0.4635 -0.2274,6-1|H 2.4427 1.2387 -0.489,6-1|H 2.0388 0.0201 -1.7279,6-1',
  '1,3,3-trifluoroprop-1-yne|C3HF3|22996964|3d|7|6|F 1.6947 -1.0887 -0.2262|F 1.6946 1.089 -0.226|F -2.7973 2.0E-4 -0.1495|C 1.1614 0 0.383,0-1,1-1|C -0.2819 -3.0E-4 0.1893,3-1|C -1.4716 -2.0E-4 0.0294,2-1,4-3|H 1.4556 -1.0E-4 1.4352,3-1',
  '1,3,4-triaminobutan-2-one|C4H11N3O|22420184|3d|19|18|O -0.6861 0.3162 1.3602|N 1.1575 1.8795 -0.2417|N 1.6517 -1.8237 -0.0327|N -2.8401 -0.4178 -0.071|C 0.8623 0.4688 -0.4821,1-1|C 1.9608 -0.4052 0.1313,2-1,4-1|C -0.5052 0.2087 0.1466,0-2,4-1|C -1.6009 -0.2265 -0.8106,3-1,6-1|H 0.8049 0.2933 -1.5627,4-1|H 2.9259 -0.1901 -0.342,5-1|H 2.0659 -0.1999 1.2033,5-1|H -1.3032 -1.1599 -1.2968,7-1|H -1.7383 0.5545 -1.5639,7-1|H 0.4799 2.4603 -0.7346,1-1|H 2.0682 2.1108 -0.6368,1-1|H 2.4251 -2.3813 0.3272,2-1|H 1.5767 -2.0447 -1.0248,2-1|H -2.7262 -1.181 0.5954,3-1|H -3.5738 -0.7129 -0.714,3-1',
  '1,3,4-trichlorobut-1-yne|C4H3Cl3|23264239|3d|10|9|Cl 1.2334 -2.1796 0.1469|Cl 1.5438 2.1458 -0.0764|Cl -3.3718 0.3253 0.1785|C 0.9345 -0.5017 -0.3972,0-1|C 1.8211 0.4482 0.3999,1-1,3-1|C -0.496 -0.2322 -0.2032,3-1|C -1.6651 -0.0059 -0.0485,2-1,5-3|H 1.1892 -0.4615 -1.4614,3-1|H 1.6216 0.3852 1.4752,4-1|H 2.8813 0.2326 0.2337,4-1',
  '1,3,4-trihydroxybutan-2-one|C4H8O4|162406|3d|16|15|O 1.6282 -1.4006 0.1785|O 1.688 1.2374 -0.9702|O -0.8295 -1.2044 -0.817|O -2.7902 0.4704 -0.118|C 0.8449 -0.3292 0.682,0-1|C 1.5651 0.9886 0.4261,1-1,4-1|C -0.5473 -0.3886 0.061,2-2,4-1|C -1.5592 0.6263 0.5576,3-1,6-1|H 0.7385 -0.4827 1.7617,4-1|H 1.05 1.8375 0.8852,5-1|H 2.581 0.9461 0.8317,5-1|H -1.1965 1.6367 0.3579,7-1|H -1.7183 0.4946 1.6311,7-1|H 1.2117 -2.2299 0.4697,0-1|H 0.7947 1.3807 -1.3254,1-1|H -3.1521 -0.3974 0.1305,3-1',
  '1,3-diamino-1,3-dichloro-acetone|C3H6Cl2N2O|18006262|3d|14|13|Cl -2.0547 -1.3016 -0.7529|Cl 2.0544 1.3027 -0.7515|O 1.0E-4 -0.0014 1.5553|N -2.1669 1.0876 0.2927|N 2.1671 -1.0877 0.2914|C -1.2625 0.2525 -0.4785,0-1,3-1|C 1.2625 -0.252 -0.4789,1-1,4-1|C 0 -2.0E-4 0.3224,2-2,5-1,6-1|H -1.032 0.7242 -1.4373,5-1|H 1.0289 -0.721 -1.4388,6-1|H -2.3826 0.6359 1.1802,3-1|H -1.715 1.9724 0.5191,3-1|H 3.0269 -1.2278 -0.2373,4-1|H 1.7572 -2.0125 0.4165,4-1',
  '1,3-diamino-2-ammonio-3-keto-prop-1-en-1-olate|C3H7N3O2|28330588|3d|15|14|O -2.3937 0.4288 -0.0415|O 1.3841 -1.4273 0.4054|N 0.0607 1.8833 0.2474|N -1.4004 -1.4547 -0.2102|N 2.3457 0.4574 -0.4564|C -0.0264 0.4741 0.0764,2-1|C -1.2479 -0.1 -0.0514,0-1,3-1,5-2|C 1.2779 -0.2618 0.0302,1-2,4-1,5-1|H 0.8627 2.1491 0.8349,2-1|H -0.7774 2.2742 0.6996,2-1|H 0.1705 2.3653 -0.655,2-1|H -0.595 -2.0663 -0.2418,3-1|H -2.3337 -1.8369 -0.2966,3-1|H 2.2724 1.4117 -0.7935,4-1|H 3.2661 0.0342 -0.5159,4-1',
  '1,3-diamino-2-diazonio-3-keto-prop-1-en-1-olate|C3H4N4O2|5150024|3d|13|12|O -1.5629 1.7086 5.0E-4|O 1.3363 1.8865 -5.0E-4|N -2.3649 -0.2778 -4.0E-4|N 2.386 -0.1515 1.0E-4|N 0.0589 -1.5716 -2.0E-4|N 0.1106 -2.643 2.0E-4,4-3|C -0.0122 -0.1062 0,4-1|C -1.2274 0.4937 1.0E-4,0-1,2-1,6-2|C 1.2755 0.6615 3.0E-4,1-2,3-1,6-1|H -3.2693 0.1765 -9.0E-4,2-1|H -2.2962 -1.2879 -0.0013,2-1|H 3.3207 0.2436 -3.0E-4,3-1|H 2.3214 -1.1647 0,3-1',
  '1,3-diamino-4-hydroxy-butan-2-one|C4H10N2O2|19073912|3d|18|17|O 1.6056 1.8812 0.1308|O -0.9315 -1.2043 0.84|N 1.3783 -1.7273 -0.4472|N -2.7809 0.554 0|C 0.9144 -0.3446 -0.4534,2-1|C -0.5369 -0.3729 0.0214,1-2,4-1|C 1.7925 0.5083 0.4585,0-1,4-1|C -1.4415 0.7058 -0.55,3-1,5-1|H 0.9359 0.0325 -1.4821,4-1|H 2.8543 0.2828 0.3112,6-1|H 1.5433 0.3651 1.5156,6-1|H -1.4695 0.6101 -1.6393,7-1|H -1.0452 1.6867 -0.2765,7-1|H 2.3456 -1.7671 -0.7663,2-1|H 0.838 -2.2742 -1.117,2-1|H -3.1748 -0.3373 -0.2997,3-1|H -3.388 1.2747 -0.3884,3-1|H 2.176 2.3965 0.7263,0-1',
  '1,3-diaminoacetone|C3H8N2O|198423|3d|14|13|O 1.0E-4 1.2709 0.0040|N 2.4268 0.1208 -0.0049|N -2.4269 0.1208 -0.0073|C 1.2805 -0.7762 1.0E-4,1-1|C -1.2805 -0.7762 0.0047,2-1|C 0 0.0401 0.0034,0-2,3-1,4-1|H 1.2963 -1.4002 -0.8979,3-1|H 1.3026 -1.4115 0.8903,3-1|H -1.303 -1.4057 0.8989,4-1|H -1.2958 -1.4059 -0.8895,4-1|H 3.2849 -0.4293 -0.0034,1-1|H 2.4397 0.6645 0.8574,1-1|H -2.4404 0.6702 0.8513,2-1|H -3.2849 -0.4295 -0.0027,2-1',
  '1,3-diaminobutan-1-ol|C4H12N2O|21799566|3d|19|18|O -1.4641 -0.9015 0.975|N 1.5414 -1.0538 -0.8609|N -2.4626 0.702 -0.468|C 1.2562 -0.1163 0.2258,1-1|C -0.0194 0.6916 -0.0718,3-1|C -1.3007 -0.1419 -0.2206,0-1,2-1,4-1|C 2.4492 0.8199 0.4205,3-1|H 0.1292 1.2913 -0.9803,4-1|H -0.1612 1.4033 0.7538,4-1|H 1.1212 -0.6882 1.1512,3-1|H -1.2019 -0.8467 -1.0523,5-1|H 2.6458 1.4129 -0.4798,6-1|H 3.3574 0.2548 0.6583,6-1|H 2.2655 1.5138 1.2479,6-1|H 0.8112 -1.7627 -0.9079,1-1|H 2.4069 -1.5547 -0.6629,1-1|H -3.2838 0.1148 -0.6059,2-1|H -2.3317 1.221 -1.3353,2-1|H -2.334 -1.3313 0.9165,0-1',
  '1,3-diaminobutan-2-ol|C4H12N2O|21255968|3d|19|18|O -0.2533 1.7145 -0.4475|N -2.0522 -0.0804 0.8324|N 2.271 -0.8258 0.4476|C 0.2439 0.6024 0.3014,0-1|C -0.78 -0.5544 0.275,1-1,3-1|C 1.6177 0.2509 -0.2836,2-1,3-1|C -1.047 -1.1072 -1.1253,4-1|H 0.3792 0.9482 1.3347,3-1|H -0.4232 -1.3728 0.9105,4-1|H 1.5404 -0.0037 -1.3466,5-1|H 2.2564 1.1418 -0.2435,5-1|H -1.8162 -1.8879 -1.0973,6-1|H -1.389 -0.3264 -1.8133,6-1|H -0.1474 -1.564 -1.549,6-1|H -1.9084 0.2372 1.7902,1-1|H -2.7142 -0.8539 0.8833,1-1|H -1.124 1.9446 -0.0806,0-1|H 3.1888 -1.0009 0.0402,2-1|H 1.7449 -1.6908 0.3339,2-1',
  '1,3-diaminobutan-2-one|C4H10N2O|18683672|3d|17|16|O -0.4324 1.1807 0.7306|N 1.9804 0.8893 -0.5401|N -2.6773 -0.0929 -0.0066|C 1.1251 -0.2851 -0.3897,1-1|C -0.2658 0.1892 0.019,0-2,3-1|C 1.6925 -1.2213 0.6668,3-1|C -1.4227 -0.6598 -0.48,2-1,4-1|H 1.0595 -0.7975 -1.3553,3-1|H 1.7546 -0.7329 1.6463,5-1|H 1.0558 -2.1048 0.7848,5-1|H 2.6956 -1.5655 0.3927,5-1|H -1.4081 -0.6781 -1.5736,6-1|H -1.3084 -1.6761 -0.093,6-1|H 1.6353 1.468 -1.3052,1-1|H 2.9198 0.5969 -0.807,1-1|H -3.4526 -0.6608 -0.3463,2-1|H -2.8084 0.8335 -0.4115,2-1',
  '1,3-diaminooxyacetone|C3H8N2O3|11228783|3d|16|15|O -2.4087 0.2806 -0.0045|O 2.4087 0.2806 0.0040|O 0 1.4622 3.0E-4|N -3.6024 -0.5553 0.0013,0-1|N 3.6024 -0.5554 -9.0E-4,1-1|C 0 0.2321 -3.0E-4,2-2|C -1.2837 -0.5725 0.0049,0-1,5-1|C 1.2837 -0.5724 -0.0048,1-1,5-1|H -1.2915 -1.1917 0.9092,6-1|H -1.2891 -1.2072 -0.8886,6-1|H 1.2915 -1.1922 -0.9086,7-1|H 1.2891 -1.2064 0.8893,7-1|H -4.0854 -0.1935 -0.8196,3-1|H -4.0879 -0.1787 0.814,3-1|H 4.0854 -0.1926 0.8196,4-1|H 4.0879 -0.1795 -0.814,4-1',
  '1,3-diaminooxypropan-2-ol|C3H10N2O3|13273098|3d|18|17|O 0.0231 -1.5009 0.3185|O 2.4003 -0.2058 -0.2808|O -2.4117 -0.2078 -0.2899|N 3.5745 0.5384 0.1447,1-1|N -3.5811 0.5347 0.151,2-1|C 0.0016 -0.2137 -0.3027,0-1|C 1.2557 0.5363 0.1266,1-1,5-1|C -1.2624 0.5188 0.1327,2-1,5-1|H 0 -0.3932 -1.383,5-1|H 1.2773 0.6447 1.2186,6-1|H 1.2758 1.531 -0.3351,6-1|H -1.2817 1.5227 -0.3091,7-1|H -1.287 0.6076 1.2265,7-1|H 0.0179 -1.3701 1.2822,0-1|H 4.0721 0.6235 -0.7403,3-1|H 4.0617 -0.1749 0.6849,3-1|H -4.0728 -0.1865 0.6765,4-1|H -4.0782 0.6413 -0.7319,4-1',
  '1,3-diaminopropan-1-ol|C3H10N2O|10419133|3d|16|15|O -1.2452 1.3098 -0.2174|N -2.1398 -0.8891 -0.0816|N 2.7155 -0.2262 -0.1683|C 0.2838 -0.5523 -0.1361|C -1.0654 0.0078 0.3279,0-1,1-1,3-1|C 1.451 0.3499 0.2755,2-1,3-1|H 0.4276 -1.5588 0.278,3-1|H 0.2866 -0.6442 -1.231,3-1|H -1.0708 0.0977 1.4195,4-1|H 1.345 1.3448 -0.169,5-1|H 1.4692 0.4697 1.3643,5-1|H -3.035 -0.492 0.2002,1-1|H -2.1633 -0.9488 -1.0987,1-1|H 2.8462 -1.1406 0.2624,2-1|H 3.4852 0.3561 0.159,2-1|H -2.152 1.5832 0.0012,0-1',
  '1,3-diaminopropan-2-ol|C3H10N2O|61157|3d|16|15|O -0.6268 1.5965 0.0447|N -2.1926 -0.7458 -0.1272|N 2.1452 -0.8546 -0.1304|C 0.0167 0.3694 -0.3063,0-1|C -0.8064 -0.7609 0.3198,1-1,3-1|C 1.4639 0.3955 0.1994,2-1,3-1|H -0.0017 0.2857 -1.4002,3-1|H -0.3772 -1.7388 0.0796,4-1|H -0.8081 -0.6616 1.4115,4-1|H 1.4838 0.5533 1.2837,5-1|H 1.9996 1.2409 -0.2474,5-1|H -2.2237 -0.8371 -1.1422,1-1|H -2.607 0.162 0.0821,1-1|H 3.1199 -0.7935 0.1608,2-1|H 2.1562 -0.9813 -1.1417,2-1|H -0.1192 2.3188 -0.3629,0-1',
  '1,3-diaminopropane-1,1,2-triol|C3H10N2O3|19612683|3d|18|17|O 0.6829 1.5727 0.0457|O -1.8994 0.8591 -0.5636|O -1.1131 -0.1154 1.4038|N -1.3664 -1.4573 -0.5361|N 2.8235 -0.2811 -0.1712|C 0.4236 0.2341 -0.3989,0-1|C -1.0297 -0.133 -0.0219,1-1,2-1,3-1,5-1|C 1.4785 -0.6792 0.2423,4-1,5-1|H 0.5265 0.2438 -1.4919,5-1|H 1.3252 -1.7243 -0.0417,7-1|H 1.4351 -0.6092 1.3343,7-1|H -0.7794 -2.1647 -0.0989,3-1|H -1.1728 -1.4979 -1.5356,3-1|H 1.5933 1.794 -0.2152,0-1|H 2.9075 -0.362 -1.1838,4-1|H 3.5034 -0.929 0.2247,4-1|H -2.7479 0.4169 -0.7347,1-1|H -1.7978 -0.761 1.6468,2-1',
  '1,3-diaminopropane-1,2-diol|C3H10N2O2|19612680|3d|17|16|O 0.5292 1.5648 0.1716|O -2.0818 0.8136 -0.2012|N -1.5469 -1.4942 -0.0861|N 2.6522 -0.2812 -0.2455|C 0.2415 0.2225 -0.2401,0-1|C -1.1509 -0.146 0.2989,1-1,2-1,4-1|C 1.3566 -0.6795 0.3024,3-1,4-1|H 0.2279 0.2206 -1.3375,4-1|H -1.1632 -0.053 1.3911,5-1|H 1.1797 -1.7277 0.0441,6-1|H 1.4097 -0.5979 1.3937,6-1|H -2.4867 -1.6798 0.2618,2-1|H -0.9422 -2.1778 0.3662,2-1|H 1.4056 1.7949 -0.1818,0-1|H 2.6367 -0.3731 -1.2605,3-1|H 3.3709 -0.9218 0.0887,3-1|H -2.9667 0.5093 0.0621,1-1',
  '1,3-diaminopropylamine|C3H11N3|19354539|3d|17|16|N -1.2908 -1.3218 -0.2168|N -2.1493 0.8935 -0.087|N 2.7313 0.208 -0.1858|C 0.3024 0.5518 -0.1331|C -1.0625 0.0133 0.3294,0-1,1-1,3-1|C 1.4689 -0.3448 0.2933,2-1,3-1|H 0.4496 1.5581 0.2824,3-1|H 0.3081 0.6616 -1.2268,3-1|H -1.0655 -0.0544 1.4233,4-1|H 1.4993 -0.4299 1.3851,5-1|H 1.3591 -1.3528 -0.1185,5-1|H -2.2114 -1.6488 0.0726,0-1|H -1.3138 -1.2714 -1.2345,0-1|H -2.0143 1.8197 0.3161,1-1|H -3.0293 0.5425 0.2879,1-1|H 3.5017 -0.3674 0.1519,2-1|H 2.8724 1.1359 0.2115,2-1',
  '1,3-diaminourea|CH6N4O|73948|3d|12|11|O 1.0E-4 -1.348 1.0E-4|N 1.1467 0.6707 2.0E-4|N -1.1467 0.6708 2.0E-4|N 2.3843 0.0616 -5.0E-4,1-1|N -2.3843 0.0616 -5.0E-4,2-1|C 0 -0.1166 5.0E-4,0-2,1-1,2-1|H 1.1033 1.6843 4.0E-4,1-1|H -1.1032 1.6843 4.0E-4,2-1|H 2.8866 0.4132 -0.8146,3-1|H 2.8873 0.4125 0.8134,3-1|H -2.8873 0.4126 0.8133,4-1|H -2.8866 0.4131 -0.8146,4-1',
  '1,3-dibromoallene|C3H2Br2|19864598|3d|7|6|Br 2.1709 -0.9709 0|Br -2.1707 -0.9709 0|C 1.2949 0.6495 0,0-1|C -1.295 0.6493 0,1-1|C 0 0.643 0,2-2,3-2|H 1.9033 1.5435 -0.0010,2-1|H -1.9034 1.5433 -1.0E-4,3-1',
  '1,3-dibromoprop-1-ene|C3H4Br2|5201028|3d|9|8|Br 2.609 -0.7056 0.0937|Br -2.7744 -0.434 -0.0652|C 1.3001 0.7281 -0.0158,0-1|C -0.0178 0.1365 -0.3812,2-1|C -1.1169 0.275 0.3686,1-1,3-2|H 1.6491 1.4204 -0.786,2-1|H 1.2979 1.2295 0.9556,2-1|H -0.0765 -0.4085 -1.3209,3-1|H -1.1153 0.82 1.3047,4-1',
  '1,3-dibromoprop-1-yne|C3H2Br2|11275630|3d|7|6|Br -2.5788 -0.8375 0|Br 2.9589 -0.387 1.0E-4|C -1.4555 0.7524 1.0E-4,0-1|C -0.0438 0.385 -1.0E-4,2-1|C 1.1192 0.087 -1.0E-4,1-1,3-3|H -1.7284 1.3237 -0.8907,2-1|H -1.7283 1.3236 0.891,2-1',
  '1,3-dibromopropane|C3H6Br2|8001|3d|11|10|Br -2.8332 0.5071 -0.0124|Br 2.8332 0.5071 -0.0125|C 0 0.2369 0.0326|C -1.2499 -0.6256 -0.0040,0-1,2-1|C 1.2498 -0.6255 -0.0038,1-1,2-1|H 0 0.8604 0.9361,2-1|H 1.0E-4 0.9296 -0.8191,2-1|H -1.3003 -1.2359 -0.9099,3-1|H -1.3289 -1.2698 0.8759,3-1|H 1.3002 -1.236 -0.9097,4-1|H 1.3289 -1.2696 0.8762,4-1',
  '1,3-dicarbamoylurea|C3H6N4O3|68400|3d|16|15|O 1.0E-4 -1.43 -7.0E-4|O 2.7979 -1.0625 9.0E-4|O -2.798 -1.0625 0.0011|N 1.155 0.597 -0.0010|N -1.155 0.5969 -9.0E-4|N 3.3883 1.1582 0.0011|N -3.3883 1.1582 6.0E-4|C 0 -0.2003 -0.0013,0-2,3-1,4-1|C 2.4702 0.1225 0,1-2,3-1,5-1|C -2.4702 0.1225 3.0E-4,2-2,4-1,6-1|H 1.0266 1.6047 -0.0016,3-1|H -1.0266 1.6045 -0.0014,4-1|H 4.3861 0.9749 0.0022,5-1|H 3.097 2.1298 4.0E-4,5-1|H -4.3861 0.975 0.0015,6-1|H -3.0969 2.1299 -1.0E-4,6-1',
  '1,3-dichloro-1,1,2,2-tetrafluoro-butane|C4H4Cl2F4|12571347|3d|14|13|Cl 2.8566 -0.4909 0.3161|Cl -1.7872 0.3939 1.6526|F 0.4315 -0.7247 -1.3915|F 0.163 -1.6424 0.5654|F -1.2953 1.3062 -0.696|F -2.0877 -0.7141 -0.6342|C 0.1712 -0.4432 -0.0836,2-1,3-1|C 1.3096 0.4125 0.4812,0-1,6-1|C -1.2318 0.1385 -0.0097,1-1,4-1,5-1,6-1|C 1.4702 1.7643 -0.2003,7-1|H 1.1756 0.5558 1.5576,7-1|H 1.5631 1.6591 -1.2865,9-1|H 2.3616 2.2862 0.1657,9-1|H 0.6167 2.4158 0.0084,9-1',
  '1,3-dichloro-1,1,2,2-tetrafluoro-propane|C3H2Cl2F4|14746745|3d|11|10|Cl 1.6558 -1.6161 0.4768|Cl -3.0083 -0.3691 -0.1722|F -0.682 1.4703 -0.26|F -0.5609 0.1751 1.4884|F 1.3241 0.0163 -1.4647|F 1.8464 0.9437 0.4342|C -0.3695 0.2108 0.141,2-1,3-1|C 1.1032 -0.0444 -0.1253,0-1,4-1,5-1,6-1|C -1.3088 -0.7865 -0.5181,1-1,6-1|H -1.1935 -0.7771 -1.6054,8-1|H -1.1568 -1.8023 -0.1453,8-1',
  '1,3-dichloro-1,1,2,3-tetrafluoro-propane|C3H2Cl2F4|22743925|3d|11|10|Cl -2.8827 -0.0562 0.7126|Cl 1.7509 1.449 0.9325|F -0.471 -1.5864 -0.1988|F -1.3536 0.7846 -1.1607|F 2.066 -1.0009 0.27|F 1.2031 0.2636 -1.2777|C -0.1981 -0.4346 0.4864,2-1|C -1.3043 0.5655 0.1797,0-1,3-1,6-1|C 1.1898 0.0154 0.0561,1-1,4-1,5-1,6-1|H -0.1898 -0.6973 1.5502,6-1|H -1.1451 1.5259 0.6764,7-1',
  '1,3-dichloro-1,1,2-trifluoro-propane|C3H3Cl2F3|21459251|3d|11|10|Cl -1.5806 -1.6725 0.4164|Cl 3.0744 -0.3537 0.183|F 0.7011 1.5056 0.0615|F -1.8215 0.8753 0.6288|F -1.1779 0.1574 -1.3241|C 0.4245 0.2059 0.386,2-1|C -1.0293 -0.0379 0.0124,0-1,3-1,4-1,5-1|C 1.4093 -0.68 -0.364,1-1,5-1|H 0.5525 0.1169 1.4705,5-1|H 1.2217 -1.7435 -0.1981,7-1|H 1.382 -0.4743 -1.4379,7-1',
  '1,3-dichloro-1,1,3,3-tetrafluoro-propane|C3H2Cl2F4|11063101|3d|11|10|Cl -2.7167 -1.054 -0.0204|Cl 2.717 -1.0537 -0.0204|F -1.2949 0.8035 -1.0662|F -1.2711 0.733 1.1123|F 1.2948 0.8035 -1.0662|F 1.2709 0.7328 1.1122|C 1.0E-4 -0.8892 -0.0449|C -1.2639 -0.038 -0.0033,0-1,2-1,3-1,6-1|C 1.264 -0.038 -0.0032,1-1,4-1,5-1,6-1|H 0 -1.4862 -0.9648,6-1|H 0 -1.5671 0.8173,6-1',
  '1,3-dichloro-1,1,3-trifluoro-butane|C4H5Cl2F3|22027035|3d|14|13|Cl 1.5377 1.6184 0.2519|Cl -2.7565 -0.6312 0.7547|F 1.3156 -0.44 -1.2632|F -1.2692 1.3499 0.1259|F -1.2907 -0.2825 -1.3175|C -0.0364 -0.6102 0.661|C 1.3003 -0.14 0.066,0-1,2-1,5-1|C -1.2745 8.0E-4 0.0084,1-1,3-1,4-1,5-1|C 2.4736 -0.8652 0.7128,6-1|H -0.0447 -0.3936 1.7369,5-1|H -0.0924 -1.6997 0.5393,5-1|H 3.4201 -0.5683 0.2476,8-1|H 2.3822 -1.9472 0.5671,8-1|H 2.5348 -0.6671 1.788,8-1',
  '1,3-dichloro-1,1,3-trifluoro-propane|C3H3Cl2F3|18185841|3d|11|10|Cl 1.6087 0.2806 -1.5931|Cl -2.9279 0.7686 0.0937|F 1.1547 -1.2271 0.4368|F 2.0636 0.6957 0.8909|F -1.4269 -1.302 -0.0043|C -0.2325 0.6818 0.4127|C 1.137 0.0883 0.1028,0-1,2-1,3-1,5-1|C -1.3768 0.0141 -0.3395,1-1,4-1,5-1|H -0.2163 1.7606 0.2148,5-1|H -0.4013 0.5633 1.4908,5-1|H -1.2657 0.0876 -1.4241,7-1',
  '1,3-dichloro-1,1-difluoro-propane|C3H4Cl2F2|69959|3d|11|10|Cl 1.371 -1.5991 -0.257|Cl -3.1773 0.0847 -0.1987|F 1.1189 0.4433 1.2808|F 1.786 0.8796 -0.7432|C -0.4929 0.4174 -0.4382|C 0.9376 0.1014 -0.0205,0-1,2-1,3-1,4-1|C -1.5433 -0.3273 0.3769,1-1,4-1|H -0.6138 0.2033 -1.5077,4-1|H -0.6504 1.4975 -0.3242,4-1|H -1.4393 -1.4114 0.2864,6-1|H -1.4851 -0.0579 1.4356,6-1',
  '1,3-dichloro-1,2,2,3-tetrafluoro-propane|C3H2Cl2F4|14794039|3d|11|10|Cl 1.8447 -1.4177 0.9598|Cl -1.8446 -1.4181 -0.9594|F 0.3125 1.1935 1.0418|F -0.3124 1.1934 -1.042|F 2.2138 0.4599 -0.7349|F -2.2139 0.4602 0.7347|C 0 0.3739 1.0E-4,2-1,3-1|C 1.2383 -0.4226 -0.3786,0-1,4-1,6-1|C -1.2384 -0.4225 0.3786,1-1,5-1,6-1|H 1.062 -1.0683 -1.2427,7-1|H -1.0622 -1.0679 1.243,8-1',
  '1,3-dichloro-1,2,2-trifluoro-propane|C3H3Cl2F3|14794046|3d|11|10|Cl 1.8553 1.6072 -0.0691|Cl -2.8606 0.3789 -0.048|F -0.2278 -0.2238 -1.3417|F -0.562 -1.4551 0.426|F 2.0106 -0.9421 -0.0054|C -0.2054 -0.2069 0.016,2-1,3-1|C 1.2161 0.048 0.4882,0-1,4-1,5-1|C -1.2262 0.7938 0.5339,1-1,5-1|H 1.2861 0.0104 1.5791,6-1|H -1.2632 0.7892 1.6268,7-1|H -1.0206 1.8073 0.1814,7-1',
  '1,3-dichloro-1,2,3-trifluoro-propane|C3H3Cl2F3|18356507|3d|11|10|Cl -2.715 -0.7468 0.1954|Cl 2.715 -0.7469 0.1954|F 0 -0.9878 -1.0441|F -1.2757 1.3077 -0.3129|F 1.2759 1.3077 -0.3128|C -1.0E-4 -0.5862 0.2592,2-1|C -1.2622 0.2261 0.5099,0-1,3-1,5-1|C 1.2621 0.2261 0.5098,1-1,4-1,5-1|H -1.0E-4 -1.4879 0.8825,5-1|H -1.3099 0.5839 1.5426,6-1|H 1.3098 0.5838 1.5424,7-1',
  '1,3-dichloro-1,2-difluoro-propane|C3H4Cl2F2|14000522|3d|11|10|Cl -1.6621 -1.4127 -0.5411|Cl 2.9396 -3.0E-4 0.0564|F 0.2944 0.8293 -1.0641|F -2.0087 0.9512 0.3731|C 0.2596 0.397 0.2292,2-1|C -1.1501 -0.0932 0.5322,0-1,3-1,4-1|C 1.3273 -0.6712 0.4144,1-1,4-1|H 0.4744 1.2699 0.8557,4-1|H -1.2352 -0.4423 1.5654,5-1|H 1.3405 -1.05 1.4403,6-1|H 1.1891 -1.5077 -0.2748,6-1',
  '1,3-dichloro-1,3-dinitroso-propane|C3H4Cl2N2O2|12331700|3d|13|12|Cl 1.3216 1.5276 1.2704|Cl -1.3219 -1.5271 1.2708|O 3.2669 -0.7672 -0.5089|O -3.2668 0.767 -0.5092|N 2.4652 0.1554 -0.695,2-2|N -2.465 -0.1557 -0.695,3-2|C 0 0 -0.594|C 1.2924 0.0803 0.2304,0-1,4-1,6-1|C -1.2923 -0.0803 0.2304,1-1,5-1,6-1|H -0.06 0.8716 -1.2629,6-1|H 0.0601 -0.8718 -1.2627,6-1|H 1.414 -0.7946 0.8766,7-1|H -1.4141 0.7948 0.8763,8-1',
  '1,3-dichloro-1-fluoro-butane|C4H7Cl2F|22239182|3d|14|13|Cl -1.6968 -1.2529 -0.9426|Cl 1.8046 -0.9147 1.183|F 2.2691 0.7408 -0.7066|C 0.0086 0.7221 -0.1|C -1.2419 -0.0648 0.3153,0-1,3-1|C 1.2769 -0.1028 -0.306,1-1,2-1,3-1|C -2.4204 0.8724 0.5568,4-1|H -0.1929 1.274 -1.0279,3-1|H 0.2164 1.4956 0.6515,3-1|H -1.0542 -0.6327 1.2316,4-1|H 1.1575 -0.8595 -1.0854,5-1|H -2.6743 1.4409 -0.3447,6-1|H -2.1865 1.5892 1.3512,6-1|H -3.3099 0.3135 0.8674,6-1',
  '1,3-dichloro-1-fluoro-propane|C3H5Cl2F|21835864|3d|11|10|Cl 1.3361 -1.5379 -0.0832|Cl -2.3783 -0.0802 0.8305|F 1.9275 0.9199 0.3|C -0.1953 0.6687 -0.652|C 0.8302 0.1134 0.3319,0-1,2-1,3-1|C -1.5201 -0.0839 -0.7271,1-1,3-1|H 0.2525 0.6986 -1.6537,3-1|H -0.3875 1.7178 -0.3926,3-1|H 0.4582 0.1093 1.3595,4-1|H -2.178 0.3933 -1.46,5-1|H -1.3808 -1.1247 -1.0321,5-1',
  '1,3-dichloro-1-methyl-urea|C2H4Cl2N2O|20495131|3d|11|10|Cl -1.509 1.744 7.0E-4|Cl 2.8512 0.3375 -0.0015|O 0.5617 -1.5608 0.0013|N -1.0952 0.058 -6.0E-4,0-1|N 1.1638 0.663 7.0E-4,1-1|C -2.2105 -0.8714 -0.0014,3-1|C 0.238 -0.3703 8.0E-4,2-2,3-1,4-1|H -2.8149 -0.7 0.894,5-1|H -1.8628 -1.9075 -0.0036,5-1|H -2.8165 -0.6966 -0.895,5-1|H 0.8628 1.6321 4.0E-4,4-1',
  '1,3-dichloro-1-nitro-propane|C3H5Cl2NO2|20040530|3d|13|12|Cl -0.2435 1.7406 0.9242|Cl 2.9898 -0.8001 0.5806|O -2.0494 -1.2073 0.6487|O -2.0851 0.3087 -0.9447|N -1.5329 -0.3014 -0.0185,2-1,3-2|C 0.7848 -0.0773 -0.8875|C -0.1176 0.0737 0.3376,0-1,4-1,5-1|C 2.2539 0.263 -0.6404,1-1,5-1|H 0.4254 0.5616 -1.705,5-1|H 0.7159 -1.1077 -1.2616,5-1|H 0.1874 -0.5695 1.1684,6-1|H 2.3802 1.2967 -0.3067,7-1|H 2.8254 0.1377 -1.5652,7-1',
  '1,3-dichloro-1-nitroso-urea|CHCl2N3O2|18519591|3d|9|8|Cl -0.9213 1.8779 3.0E-4|Cl 3.2753 0.1731 -0.0014|O 0.8612 -1.5653 7.0E-4|O -2.9299 -0.1644 -6.0E-4|N -0.679 0.1666 1.0E-4,0-1|N 1.6141 0.6132 9.0E-4,1-1|N -1.8399 -0.7461 -4.0E-4,3-2,4-1|C 0.6195 -0.355 4.0E-4,2-2,4-1,5-1|H 1.3809 1.6006 0.0012,5-1',
  '1,3-dichloro-2,2-difluoro-propane|C3H4Cl2F2|10855631|3d|11|10|Cl -2.7138 -0.1389 -0.0018|Cl 2.7137 -0.1389 0.0014|F -0.0124 -0.7681 -1.0926|F 0.0124 -0.7684 1.0926|C 0 0.037 2.0E-4,2-1,3-1|C -1.2578 0.8887 0.0144,0-1,4-1|C 1.2578 0.8886 -0.0141,1-1,4-1|H -1.31 1.5314 -0.8689,5-1|H -1.3083 1.5054 0.9161,5-1|H 1.3102 1.5311 0.8694,6-1|H 1.3081 1.5057 -0.9156,6-1',
  '1,3-dichloro-2-(chloromethyl)prop-1-ene|C4H5Cl3|25802|3d|12|11|Cl 2.7893 -0.2916 -0.4672|Cl -1.4756 2.0659 0.2497|Cl -2.0369 -1.6571 -0.2187|C 0.1632 -0.0855 0.1308|C 1.5309 0.2421 0.6703,0-1,3-1|C -0.4869 0.9632 -0.735,1-1,3-1|C -0.484 -1.237 0.37,2-1,3-2|H 1.7099 -0.2739 1.6192,4-1|H 1.6497 1.3151 0.8493,4-1|H -1.1227 0.5474 -1.5219,5-1|H 0.272 1.5658 -1.2454,5-1|H -0.0657 -2.0277 0.9802,6-1',
  '1,3-dichloro-2-(chloromethyl)propane|C4H7Cl3|13815176|3d|14|13|Cl 2.755 -0.5216 -0.3231|Cl -2.7742 -0.4793 -0.3161|Cl 0.0491 2.1786 0.5654|C -0.0092 -0.4752 -0.2701|C 1.2389 -0.855 0.5493,0-1,3-1|C -1.2609 -0.8357 0.5525,1-1,3-1|C 0.0013 0.9882 -0.7578,2-1,3-1|H -0.0161 -1.1051 -1.171,3-1|H 1.2811 -0.3134 1.4993,4-1|H 1.2322 -1.9257 0.7782,4-1|H -1.292 -0.2902 1.5008,5-1|H -1.2702 -1.9058 0.7837,5-1|H 0.8655 1.1868 -1.3983,6-1|H -0.8795 1.2159 -1.3646,6-1',
  '1,3-dichloro-2-fluoro-butane|C4H7Cl2F|21459295|3d|14|13|Cl 2.3417 -0.6699 -0.3887|Cl -2.3325 0.4612 -0.8871|F -0.3534 -1.6589 0.0549|C -0.1748 -0.4093 0.5788,2-1|C 0.8497 0.328 -0.2911,0-1,3-1|C -1.5498 0.2413 0.6965,1-1,3-1|C 1.2192 1.7075 0.2367,4-1|H 0.2277 -0.5505 1.589,3-1|H 0.4953 0.4053 -1.3229,4-1|H -1.4931 1.2186 1.1833,5-1|H -2.2136 -0.3994 1.2845,5-1|H 1.5953 1.6559 1.2642,6-1|H 1.9933 2.1717 -0.3843,6-1|H 0.3529 2.3762 0.2278,6-1',
  '1,3-dichloro-2-fluoro-propane|C3H5Cl2F|12927174|3d|11|10|Cl -2.711 -0.1247 0.3111|Cl 2.711 -0.1247 0.311|F -1.0E-4 -1.2336 -0.3513|C -1.0E-4 0.0076 0.2137,2-1|C -1.2544 0.7377 -0.2424,0-1,3-1|C 1.2545 0.7376 -0.2421,1-1,3-1|H -2.0E-4 -0.1211 1.3022,3-1|H -1.2948 1.7546 0.1588,4-1|H -1.3073 0.7811 -1.3342,4-1|H 1.2949 1.7543 0.1593,5-1|H 1.3074 0.7813 -1.3339,5-1',
  '1,3-dichloro-2-methyl-propane|C4H8Cl2|69218|3d|14|13|Cl -2.3388 0.6763 -0.0699|Cl 1.5986 1.4451 0.5751|C 0.0564 -0.6452 -0.4174|C -1.1278 -0.4741 0.5459,0-1,2-1|C 0.769 0.6653 -0.7935,1-1,2-1|C 1.0426 -1.6675 0.1598,2-1|H -0.3368 -1.0679 -1.3523,2-1|H -1.6394 -1.4298 0.6987,3-1|H -0.8001 -0.1098 1.5245,3-1|H 0.0836 1.3979 -1.228,4-1|H 1.5372 0.4629 -1.5476,4-1|H 1.4129 -1.3728 1.1468,5-1|H 1.9025 -1.7997 -0.5053,5-1|H 0.5575 -2.6438 0.2699,5-1',
  '1,3-dichloroacetone|C3H4Cl2O|10793|3d|10|9|Cl 2.6982 0.2242 0.0115|Cl -2.6984 0.2244 0.0112|O 4.0E-4 1.2188 -0.0097|C 0 -0.0111 -0.0051,2-2|C 1.2751 -0.8282 -0.0043,0-1,3-1|C -1.2754 -0.8281 -0.0037,1-1,3-1|H 1.3054 -1.4582 0.8881,4-1|H 1.3145 -1.4453 -0.9053,4-1|H -1.3057 -1.4574 0.8893,5-1|H -1.3148 -1.4459 -0.9043,5-1',
  '1,3-dichloroallene|C3H2Cl2|55061|3d|7|6|Cl 2.1173 -0.8946 0|Cl -2.1172 -0.8946 0|C 1.2936 0.5977 0,0-1|C -1.2936 0.5976 0,1-1|C 0 0.5938 0,2-2,3-2|H 1.9237 1.4757 0.0016,2-1|H -1.9238 1.4757 5.0E-4,3-1',
  '1,3-dichlorobut-2-ene|C4H6Cl2|13556|3d|12|11|Cl -1.257 -1.5754 0.1719|Cl 2.7414 0.2044 0.5646|C 0.2459 0.5574 -0.3495|C -0.9848 0.1327 -0.02,0-1,2-2|C 1.4615 -0.2847 -0.5657,1-1,2-1|C -2.2071 0.9655 0.1987,3-1|H 0.3864 1.6291 -0.4846,2-1|H 1.3094 -1.357 -0.4347,4-1|H 1.8406 -0.1244 -1.5797,4-1|H -2.9954 0.6905 -0.5096,5-1|H -1.9924 2.0304 0.0604,5-1|H -2.5885 0.8328 1.2164,5-1',
  '1,3-dichlorobuta-1,2-diene|C4H4Cl2|19688795|3d|10|9|Cl 2.1697 1.0806 -0.0015|Cl -2.7654 -0.4096 -0.0014|C 1.4104 -1.5504 -2.0E-4|C 0.9526 -0.1357 0.0013,0-1,2-1|C -0.274 0.2909 0.0011,3-2|C -1.4932 0.7243 8.0E-4,1-1,4-2|H 2.0111 -1.7615 -0.8909,2-1|H 2.0183 -1.7611 0.8856,2-1|H 0.5628 -2.2442 0.0035,2-1|H -1.7956 1.7619 6.0E-4,5-1',
  '1,3-dichlorobutane|C4H8Cl2|14480|3d|14|13|Cl 1.2095 1.6095 -0.0859|Cl -2.3681 0.018 0.8664|C -0.2037 -0.6671 -0.6803|C 0.8172 -0.0903 0.3123,0-1,2-1|C -1.56 0.0366 -0.7176,1-1,2-1|C 2.1052 -0.9068 0.3052,3-1|H 0.2197 -0.6498 -1.6932,2-1|H -0.3698 -1.7254 -0.4391,2-1|H 0.4142 -0.0901 1.3294,3-1|H -1.4681 1.0789 -1.035,4-1|H -2.2224 -0.4698 -1.4265,4-1|H 2.8289 -0.5061 1.0233,5-1|H 2.5749 -0.9095 -0.6846,5-1|H 1.9041 -1.9466 0.5843,5-1',
  '1,3-dichloroprop-1-ene|C3H4Cl2|24883|3d|9|8|Cl 2.4944 0.6457 0.0976|Cl -2.6497 0.383 -0.0683|C 1.3042 -0.6687 -0.0135,0-1|C -0.0305 -0.1163 -0.3903,2-1|C -1.1184 -0.2438 0.3744,1-1,3-2|H 1.2858 -1.185 0.9511,2-1|H 1.6498 -1.3725 -0.7761,2-1|H -0.1026 0.3963 -1.3469,3-1|H -1.1364 -0.7451 1.3328,4-1',
  '1,3-dichloroprop-1-yne|C3H2Cl2|21459259|3d|7|6|Cl -2.4267 0.7905 0|Cl 2.8234 0.3377 0|C -1.4669 -0.7016 0,0-1|C -0.0486 -0.3535 0,2-1|C 1.1188 -0.0731 0,1-1,3-3|H -1.7372 -1.2785 0.8886,2-1|H -1.7372 -1.2784 -0.8886,2-1',
  '1,3-dichloropropan-1-ol|C3H6Cl2O|185600|3d|12|11|Cl -1.2955 1.5615 -0.087|Cl 2.3848 0.0619 0.8341|O -1.9909 -0.9158 0.2965|C 0.1975 -0.6731 -0.6497|C -0.826 -0.1009 0.3314,0-1,2-1,3-1|C 1.53 0.0664 -0.7252,1-1,3-1|H 0.3811 -1.7245 -0.3903,3-1|H -0.2452 -0.7052 -1.6544,3-1|H -0.4474 -0.0995 1.3572,4-1|H 2.1848 -0.4212 -1.454,5-1|H 1.4023 1.1068 -1.0364,5-1|H -2.6758 -0.4444 0.8003,2-1',
  '1,3-dichloropropan-2-ol|C3H6Cl2O|7289|3d|12|11|Cl -2.2337 -0.6145 -0.6971|Cl 2.5976 -0.3094 -0.1928|O 0.0913 1.4081 -0.4416|C 0.0518 0.3546 0.5193,2-1|C -1.4104 -0.0181 0.7678,0-1,3-1|C 0.9034 -0.8208 0.0444,1-1,3-1|H 0.4639 0.7531 1.4544,3-1|H -1.9732 0.86 1.0993,4-1|H -1.4915 -0.7951 1.5337,4-1|H 0.8968 -1.6387 0.7704,5-1|H 0.5706 -1.199 -0.9258,5-1|H 1.0257 1.6366 -0.5846,2-1',
  '1,3-dichloropropan-2-one oxime|C3H5Cl2NO|314838|3d|12|11|Cl 2.6849 0.175 -0.4647|Cl -1.8755 1.666 0.2888|O -1.3832 -1.7119 -0.2441|N -0.1938 -1.3272 0.3756,2-1|C 0.1067 -0.0922 0.107,3-2|C 1.3809 0.461 0.6986,0-1,4-1|C -0.7201 0.8293 -0.7613,1-1,4-1|H 1.2925 1.5345 0.8819,5-1|H 1.6259 -0.0509 1.6332,5-1|H -0.0805 1.577 -1.2378,6-1|H -1.2645 0.2894 -1.5389,6-1|H -1.4661 -2.6355 0.0476,2-1',
  '1,3-dichloropropane-1,2,3-triol|C3H6Cl2O3|20228548|3d|14|13|Cl -1.7603 -0.8546 1.3279|Cl 2.7036 0.678 0.1825|O -0.1503 1.6245 0.3831|O -2.3096 0.3901 -0.8953|O 1.5033 -1.5107 -0.5511|C 0.0394 0.4109 -0.3471,2-1|C -1.2696 -0.3902 -0.3185,0-1,3-1,5-1|C 1.2436 -0.3481 0.2184,1-1,4-1,5-1|H 0.2347 0.6983 -1.3878,5-1|H -1.1717 -1.3089 -0.9051,6-1|H 1.0964 -0.6323 1.2641,7-1|H -0.3484 1.3847 1.3046,2-1|H -3.1408 -0.0844 -0.7251,3-1|H 2.367 -1.8503 -0.2619,4-1',
  '1,3-dichloropropane-1,2-diol|C3H6Cl2O2|23133336|3d|13|12|Cl -2.3947 -0.5335 0.4001|Cl 2.3298 0.475 0.884|O 0.3376 -1.7347 -0.0392|O -1.1104 1.6235 -0.2773|C 0.1553 -0.422 -0.5674,2-1|C -0.8482 0.3515 0.2923,0-1,3-1,4-1|C 1.5306 0.2403 -0.6925,1-1,4-1|H -0.2515 -0.529 -1.5812,4-1|H -0.497 0.4788 1.32,5-1|H 2.2036 -0.3826 -1.29,6-1|H 1.4522 1.2213 -1.1703,6-1|H 0.9309 -2.2157 -0.6411,2-1|H -1.8716 1.9928 0.2014,3-1',
  '1,3-dichloropropane-2,2-diol|C3H6Cl2O2|522789|3d|13|12|Cl -2.7557 -0.0927 -0.0016|Cl 2.7449 -0.0727 -6.0E-4|O 0.0376 -0.7937 1.187|O 0.0087 -0.8128 -1.1728|C -0.0111 -0.0032 9.0E-4,2-1,3-1|C -1.2612 0.8866 0.0086,0-1,4-1|C 1.2369 0.8885 -0.0214,1-1,4-1|H -1.3013 1.5231 -0.8805,5-1|H -1.301 1.5105 0.9067,5-1|H 1.2742 1.5395 0.8574,6-1|H 1.2711 1.5016 -0.9272,6-1|H -0.8724 -1.0549 1.4076,2-1|H -0.9063 -1.0773 -1.3674,3-1',
  '1,3-dichloropropane|C3H6Cl2|8881|3d|11|10|Cl 1.9995 -0.7805 -0.3861|Cl -2.0019 -0.7762 0.3899|C 0 1.0614 -0.0023|C 1.0699 0.2504 0.7255,0-1,2-1|C -1.0675 0.2448 -0.727,1-1,2-1|H -0.4881 1.722 0.7255,2-1|H 0.4869 1.7195 -0.7331,2-1|H 1.7814 0.9259 1.2106,3-1|H 0.64 -0.3912 1.4995,3-1|H -0.6361 -0.4032 -1.4948,4-1|H -1.7772 0.9169 -1.2195,4-1',
  '1,3-dichlorourea|CH2Cl2N2O|12507869|3d|8|7|Cl 2.7045 -0.0169 5.0E-4|Cl -2.7045 -0.0168 7.0E-4|O -1.0E-4 -1.3072 -4.0E-4|N 1.1462 0.7088 -1.0E-4,0-1|N -1.1462 0.7087 -6.0E-4,1-1|C 1.0E-4 -0.0766 -1.0E-4,2-2,3-1,4-1|H 1.0886 1.7219 2.0E-4,3-1|H -1.0886 1.7218 -5.0E-4,4-1',
  '1,3-didiazopropane|C3H4N4|5463886|3d|11|10|N 2.1095 -0.1787 -0.0907|N -2.1095 -0.1786 -0.0908|N 2.8603 -1.0253 0.0504,0-2|N -2.8603 -1.0255 0.0505,1-2|C -1.0E-4 0.8102 0.5836|C 1.2394 0.7989 -0.2514,0-2,4-1|C -1.2394 0.799 -0.2515,1-2,4-1|H -1.0E-4 1.7451 1.1538,4-1|H -1.0E-4 -0.0291 1.2865,4-1|H 1.4226 1.6053 -0.9759,5-1|H -1.4225 1.6054 -0.9759,6-1',
  '1,3-difluoro-2-(fluoromethyl)prop-1-ene|C4H5F3|19788880|3d|12|11|F -2.5476 0.3011 -0.0015|F 2.0984 -0.7495 -0.0023|F 1.366 1.5384 5.0E-4|C -0.2186 -0.2055 7.0E-4|C -1.6336 -0.7082 6.0E-4,0-1,3-1|C 0.8401 -1.2711 0.0016,1-1,3-1|C 0.0954 1.0948 4.0E-4,2-1,3-2|H -1.8215 -1.3188 -0.8878,4-1|H -1.8224 -1.3164 0.8905,4-1|H 0.7469 -1.9039 -0.8863,5-1|H 0.75 -1.8994 0.8929,5-1|H -0.5998 1.9213 0,6-1',
  '1,3-difluoro-2-(fluoromethyl)propane|C4H7F3|21667894|3d|14|13|F 2.3019 0.2622 -0.2119|F -0.4696 -1.6389 -0.5579|F -1.7607 0.6097 -0.6979|C 0.1155 0.2864 0.6857|C 1.0652 0.7955 -0.3955,0-1,3-1|C 0.0111 -1.2381 0.6487,1-1,3-1|C -1.2634 0.9232 0.5288,2-1,3-1|H 0.5239 0.5658 1.6644,3-1|H 0.7288 0.5185 -1.3995,4-1|H 1.165 1.8844 -0.3518,4-1|H -0.6681 -1.6098 1.4219,5-1|H 0.9886 -1.7082 0.793,5-1|H -1.21 2.0137 0.6012,6-1|H -1.9655 0.5565 1.2837,6-1',
  '1,3-difluoro-2-methyl-propane|C4H8F2|17896132|3d|14|13|F 1.3115 -0.976 -0.4907|F -1.3104 -0.9772 -0.491|C -4.0E-4 0.7055 0.5311|C 1.2529 -0.1652 0.5987,0-1,2-1|C -1.2649 -0.1492 0.5861,1-1,2-1|C 0.0114 1.5621 -0.7343,2-1|H -0.0011 1.3729 1.4016,2-1|H 2.1602 0.4467 0.6092,3-1|H 1.2518 -0.7983 1.4912,3-1|H -1.2884 -0.7685 1.488,4-1|H -2.1656 0.4722 0.5694,4-1|H 0.0102 0.9445 -1.6388,5-1|H 0.9011 2.2001 -0.762,5-1|H -0.8679 2.2138 -0.7692,5-1',
  '1,3-difluorobutane|C4H8F2|13698351|3d|14|13|F 0.9588 -1.3007 0.1724|F -2.0537 0.0119 -0.7554|C -0.2431 0.6731 0.5869|C 0.7917 -0.0291 -0.2879,0-1,2-1|C -1.5939 -0.021 0.5233,1-1,2-1|C 2.1402 0.6658 -0.2392,3-1|H 0.0964 0.6842 1.6287,2-1|H -0.3564 1.7107 0.2529,2-1|H 0.445 -0.0963 -1.3244,3-1|H -2.3244 0.4907 1.1563,4-1|H -1.5287 -1.0674 0.8352,4-1|H 2.5313 0.685 0.7834,5-1|H 2.0735 1.6927 -0.6105,5-1|H 2.8669 0.1195 -0.8491,5-1',
  '1,3-difluoroprop-1-yne|C3H2F2|20594762|3d|7|6|F -2.1318 -0.6271 0|F 2.4633 -0.2281 0|C -1.4571 0.5537 1.0E-4,0-1|C -0.0259 0.2681 -1.0E-4,2-1|C 1.1514 0.0335 0,1-1,3-3|H -1.7572 1.1136 -0.8895,2-1|H -1.757 1.1134 0.8899,2-1',
  '1,3-difluoropropane|C3H6F2|68041|3d|11|10|F 1.653 0.6255 0.4022|F -1.6443 0.6421 -0.389|C -4.0E-4 -0.9905 -0.0082|C 1.1085 -0.1295 -0.5886,0-1,2-1|C -1.1168 -0.1477 0.5837,1-1,2-1|H -0.4065 -1.6264 -0.8022,2-1|H 0.4097 -1.6377 0.7743,2-1|H 1.9024 -0.7511 -1.0121,3-1|H 0.7367 0.5449 -1.3656,3-1|H -0.7537 0.4999 1.3871,4-1|H -1.9179 -0.7807 0.9756,4-1',
  '1,3-dihydroxy-1,3-dimethyl-urea|C3H8N2O3|20615736|3d|16|15|O -1.2717 -1.5296 0|O 1.2717 -1.5297 0|O 0 1.8076 1.0E-4|N -1.1806 -0.133 0,0-1|N 1.1806 -0.133 0,1-1|C 0 0.5693 1.0E-4,2-2,3-1,4-1|C -2.4961 0.4741 -1.0E-4,3-1|C 2.4961 0.4742 -1.0E-4,4-1|H -3.0339 0.1473 -0.8948,6-1|H -2.4321 1.5648 0.0054,6-1|H -3.0374 0.1379 0.8889,6-1|H 3.034 0.1473 0.8945,7-1|H 2.4321 1.5648 -0.0057,7-1|H 3.0372 0.138 -0.8891,7-1|H -1.297 -1.7054 -0.9561,0-1|H 1.2971 -1.7053 0.9561,1-1',
  '1,3-dihydroxy-1-methyl-urea|C2H6N2O3|352948|3d|13|12|O 1.3799 1.4908 0.0037|O -0.56 -1.517 0.0059|O -2.5522 0.2682 -0.0095|N 1.0305 0.1338 0.0010,0-1|N -1.2138 0.6829 0.0012,2-1|C 2.1839 -0.7402 -0.0107,3-1|C -0.2684 -0.3185 0.0085,1-2,3-1,4-1|H 1.8883 -1.7921 -0.0068,5-1|H 2.791 -0.5295 0.8743,5-1|H 2.7726 -0.5315 -0.9085,5-1|H -1.0319 1.6633 0.1804,4-1|H 1.4726 1.6508 -0.951,0-1|H -2.7369 0.3084 -0.9632,2-1',
  '1,3-dihydroxy-1-methylol-urea|C2H6N2O4|20439558|3d|14|13|O 0.8609 -1.6385 0.1694|O 2.7235 0.2802 -0.6536|O -0.8288 1.5147 0.123|O -2.931 -0.097 -0.2469|N 0.6203 -0.2585 0.2147,0-1|N -1.6391 -0.6199 -0.1043,3-1|C 1.8244 0.5211 0.4164,1-1,4-1|C -0.6302 0.298 0.0813,2-2,4-1,5-1|H 1.6001 1.5901 0.4633,6-1|H 2.2892 0.2001 1.3536,6-1|H -1.5072 -1.5999 -0.3243,5-1|H 1.1215 -1.7409 -0.7619,0-1|H 3.526 0.7991 -0.4743,1-1|H -3.2497 -0.1743 0.6684,3-1',
  '1,3-dihydroxyacetone|C3H6O3|670|3d|12|11|O -2.4087 0.0956 -0.0031|O 2.4087 0.0955 0.0027|O 0 1.2771 3.0E-4|C 0 0.047 -2.0E-4,2-2|C -1.2837 -0.7576 0.0057,0-1,3-1|C 1.2837 -0.7575 -0.0053,1-1,3-1|H -1.3178 -1.3664 0.9131,4-1|H -1.3182 -1.4051 -0.8749,4-1|H 1.3178 -1.3671 -0.9121,5-1|H 1.3182 -1.404 0.8759,5-1|H -2.4082 0.5715 -0.8512,0-1|H 2.4082 0.5723 0.8503,1-1',
  '1,3-dihydroxybutan-2-one|C4H8O3|22103887|3d|15|14|O 2.0547 -0.8545 0.1763|O -2.6337 0.157 -0.0581|O -0.4807 -1.3923 -0.3784|C 1.1457 0.2153 0.3853,0-1|C -0.2632 -0.2579 0.0479,2-2,3-1|C 1.5668 1.4032 -0.4622,3-1|C -1.3895 0.7292 0.2892,1-1,4-1|H 1.1773 0.4691 1.4495,3-1|H 1.4484 1.1852 -1.5297,5-1|H 0.9779 2.2956 -0.2309,5-1|H 2.6245 1.6363 -0.2992,5-1|H -1.2384 1.6176 -0.3281,6-1|H -1.4051 0.9985 1.3488,6-1|H 2.0837 -1.0418 -0.7776,0-1|H -3.3188 0.8194 0.1353,1-1',
  '1,3-dihydroxypropan-2-one hydrazone|C3H8N2O2|263921|3d|15|14|O -2.4557 -0.1284 0.4477|O 1.3388 1.7389 -0.2998|N 0.4534 -1.2749 -0.284|N 1.706 -1.3724 0.1951,2-1|C -0.1343 -0.1272 -0.1177,2-2|C -1.5416 0.22 -0.5718,0-1,4-1|C 0.6334 0.9441 0.6306,1-1,4-1|H -1.7845 -0.3371 -1.4812,5-1|H -1.6194 1.2906 -0.778,5-1|H 1.3049 0.5809 1.4125,6-1|H -0.0909 1.5935 1.1344,6-1|H -2.439 -1.0965 0.5383,0-1|H 2.0487 1.1959 -0.6806,1-1|H 2.0325 -2.329 0.0637,3-1|H 2.3359 -0.7897 -0.3552,3-1',
  '1,3-dihydroxypropan-2-one oxime|C3H7NO3|44630259|3d|14|13|O 2.1937 -0.2053 -0.474|O -0.0101 1.9219 -0.4001|O -2.2228 -0.3813 -0.2444|N -1.0197 -1.0879 -0.2077,2-1|C -0.0582 -0.3592 0.2716,3-2|C 1.3244 -0.9692 0.3365,0-1,4-1|C -0.2074 1.0809 0.7182,1-1,4-1|H 1.6768 -0.9449 1.3718,5-1|H 1.3083 -2.0026 -0.0215,5-1|H 0.5511 1.3067 1.474,6-1|H -1.1935 1.2672 1.151,6-1|H 3.0854 -0.5788 -0.3699,0-1|H -0.0388 2.839 -0.0784,1-1|H -2.8279 -1.0446 -0.617,2-1',
  '1,3-dihydroxyurea|CH4N2O3|12706|3d|10|9|O 2.3552 -0.0038 -0.0016|O -2.355 -0.0034 -0.0016|O -2.0E-4 -1.308 5.0E-4|N 1.1412 0.6962 6.0E-4,0-1|N -1.1409 0.6959 6.0E-4,1-1|C -4.0E-4 -0.077 0.0014,2-2,3-1,4-1|H 1.1782 1.6917 0.1847,3-1|H -1.1749 1.7012 -0.1231,4-1|H 2.5517 -0.0040 -0.9538,0-1|H -2.8893 0.5758 -0.5708,1-1',
  '1,3-diisocyanatourea|C3H2N4O3|19865983|3d|12|11|O -3.0E-4 1.8234 2.0E-4|O -4.1673 -1.088 2.0E-4|O 4.1669 -1.0883 2.0E-4|N -1.1472 -0.1919 -4.0E-4|N 1.1474 -0.1917 -3.0E-4|N -2.358 0.4114 2.0E-4,3-1|N 2.3582 0.4117 1.0E-4,4-1|C 0 0.5924 -3.0E-4,0-2,3-1,4-1|C -3.2596 -0.3395 1.0E-4,1-2,5-2|C 3.2598 -0.3394 1.0E-4,2-2,6-2|H -1.1059 -1.2073 -7.0E-4,3-1|H 1.1062 -1.207 -7.0E-4,4-1',
  '1,3-diketoguanidine|CHN3O2|20164247|3d|7|6|O 2.2577 0.0018 -1.0E-4|O -2.2618 -0.0084 -1.0E-4|N 1.2426 0.7075 0,0-2|N -1.2517 0.7041 0,1-2|N 0.0157 -1.3487 0|C -0.0026 -0.0562 1.0E-4,2-1,3-1,4-2|H -0.9387 -1.7249 0,4-1',
  '1,3-diketourea|CN2O3|18475351|3d|6|5|O 0 1.2738 0|O 2.2525 0.0321 0|O -2.2524 0.0322 0|N 1.2523 -0.6944 0,1-2|N -1.2524 -0.6945 0,2-2|C -1.0E-4 0.0509 0,0-2,3-1,4-1',
  '1,3-dimethoxy-1-methyl-urea|C4H10N2O3|21954610|3d|19|18|O 1.5241 1.1073 0.5423|O -2.345 -0.213 -0.0876|O -0.2727 -1.8791 -0.3216|N 1.2389 -0.2294 0.1993,0-1|N -1.0306 0.2386 0.1304,1-1|C 2.4298 -1.0528 0.103,3-1|C -0.0391 -0.7055 -0.0218,2-2,3-1,4-1|C 1.727 1.8547 -0.6537,0-1|C -3.2325 0.8793 0.1097,1-1|H 3.0446 -0.7031 -0.7302,5-1|H 2.1711 -2.1016 -0.0627,5-1|H 2.9961 -0.9611 1.0341,5-1|H -0.8825 1.2072 0.3905,4-1|H 1.7985 2.9118 -0.3826,7-1|H 0.8913 1.7356 -1.3505,7-1|H 2.6642 1.5624 -1.1362,7-1|H -4.2534 0.5275 -0.0619,8-1|H -3.0173 1.6827 -0.6022,8-1|H -3.161 1.2519 1.1366,8-1',
  '1,3-dimethoxy-1-methylol-urea|C4H10N2O4|22292236|3d|20|19|O -1.0537 -1.4134 0.497|O -2.7566 1.1624 0.8024|O 2.5754 0.5033 -0.0052|O 0.2865 1.7054 -0.6723|N -0.9684 -0.1061 -0.0227,0-1|N 1.3446 -0.1627 0.1368,2-1|C -2.2649 0.4689 -0.3342,1-1,4-1|C 0.2272 0.5606 -0.2161,3-2,4-1,5-1|C -1.0038 -2.3398 -0.5845,0-1|C 3.6137 -0.3785 0.3988,2-1|H -2.1594 1.1884 -1.1514,6-1|H -2.9764 -0.3116 -0.6166,6-1|H 1.3377 -1.0992 0.5248,5-1|H -0.99 -3.349 -0.1633,8-1|H -0.097 -2.2065 -1.1828,8-1|H -1.8889 -2.2476 -1.2207,8-1|H -3.6179 1.5402 0.5556,1-1|H 4.5695 0.1393 0.2813,9-1|H 3.6238 -1.2743 -0.2305,9-1|H 3.4951 -0.6547 1.4515,9-1',
  '1,3-dimethoxyurea|C3H8N2O3|14150605|3d|16|15|O -2.3617 0.2072 0.2081|O 2.3418 0.2533 -0.0906|O -0.032 1.5179 -0.0906|N -1.1366 -0.4842 0.2125,0-1|N 1.1409 -0.4618 0.0679,1-1|C -0.011 0.2953 0.0512,2-2,3-1,4-1|C -3.3633 -0.6585 -0.3083,0-1|C 3.4219 -0.6692 -0.0501,1-1|H -1.1498 -1.4969 0.2559,3-1|H 1.1801 -1.4682 0.1838,4-1|H -3.107 -0.9824 -1.3223,6-1|H -4.3069 -0.1074 -0.3474,6-1|H -3.4945 -1.5264 0.3458,6-1|H 4.3544 -0.1117 -0.1735,7-1|H 3.3394 -1.3938 -0.8667,7-1|H 3.4506 -1.1854 0.9149,7-1',
  '1,3-dimethyl-1-(methylamino)urea|C4H11N3O|19753861|3d|19|18|O 1.1514 -1.5283 -0.3353|N -0.8036 -0.394 0.1899|N -1.4111 0.8184 0.5536,1-1|N 1.2627 0.7165 0.176|C 0.5811 -0.4822 -0.0154,0-2,1-1,3-1|C -1.6666 -1.5556 0.0343,1-1|C -1.8065 1.5891 -0.6197,2-1|C 2.6926 0.8362 0.0165,3-1|H -2.2338 0.6012 1.1149,2-1|H -2.1818 -1.7452 0.9808,5-1|H -1.0919 -2.4447 -0.238,5-1|H -2.4017 -1.3573 -0.751,5-1|H 0.7434 1.5256 0.5016,3-1|H -0.9491 1.8319 -1.2556,6-1|H -2.2536 2.5344 -0.297,6-1|H -2.5498 1.0556 -1.2209,6-1|H 3.1737 0.4894 0.9344,7-1|H 2.937 1.8866 -0.1568,7-1|H 3.0309 0.2278 -0.8261,7-1',
  '1,3-dimethyl-1-(methyleneamino)urea|C4H9N3O|21718308|3d|17|16|O -1.2677 1.5071 0.1247|N 0.7357 0.3354 -0.091|N -1.3203 -0.7924 -0.0484|N 1.2674 -0.9259 -0.2202,1-1|C -0.6667 0.437 0.0051,0-2,1-1,2-1|C 1.5672 1.5299 -0.0521,1-1|C -2.7562 -0.9214 0.0314,2-1|C 2.4406 -1.1697 0.2506,3-2|H 1.9845 1.6363 0.953,5-1|H 0.9769 2.4218 -0.2796,5-1|H 2.3699 1.4407 -0.7895,5-1|H -0.7599 -1.6372 -0.1053,2-1|H -3.0474 -0.899 1.0845,6-1|H -3.0455 -1.8762 -0.4133,6-1|H -3.2399 -0.0976 -0.4996,6-1|H 2.8672 -2.1787 0.1383,7-1|H 3.0642 -0.4322 0.7809,7-1',
  '1,3-dimethyl-1-methylazo-urea|C4H10N4O|190594|3d|19|18|O -2.0585 -1.199 -0.0020|N 0.2038 -0.651 0.0011|N -1.4365 1.0217 0.0011|N 1.0933 0.3974 0.0022,1-1|N 2.2913 0.0513 0.0028,3-2|C -1.1687 -0.3452 3.0E-4,0-2,1-1,2-1|C 0.6691 -2.0331 -0.0010,1-1|C -2.7795 1.5504 -7.0E-4,2-1|C 3.1857 1.2074 -0.0039,4-1|H 1.2691 -2.2112 0.8962,6-1|H 1.2687 -2.2087 -0.899,6-1|H -0.172 -2.7313 -0.0017,6-1|H -0.6565 1.6705 -0.036,2-1|H -3.4096 0.974 0.6816,7-1|H -3.1798 1.4796 -1.0152,7-1|H -2.7439 2.5959 0.3133,7-1|H 3.0315 1.8184 -0.8995,8-1|H 4.2234 0.8613 -0.0032,8-1|H 3.0334 1.8274 0.8858,8-1',
  '1,3-dimethyl-1-methylol-urea|C4H10N2O2|12460911|3d|18|17|O 1.9201 1.4978 0.6218|O -1.2043 -1.4939 0.3159|N 0.7825 -0.3953 -0.1868|N -1.2765 0.7542 -0.165|C 1.5115 0.8177 -0.5539,0-1,2-1|C -0.6098 -0.455 0.0136,1-2,2-1,3-1|C 1.5843 -1.6031 -0.0364,2-1|C -2.7079 0.8776 -0.0093,3-1|H 2.404 0.5442 -1.1261,4-1|H 0.9176 1.4874 -1.1795,4-1|H 2.046 -1.8401 -0.9994,6-1|H 0.9809 -2.4554 0.2853,6-1|H 2.3634 -1.4184 0.7089,6-1|H -0.7603 1.6187 -0.2638,3-1|H -3.0374 1.7849 -0.5208,7-1|H -2.936 0.948 1.0573,7-1|H -3.2099 0.0041 -0.4334,7-1|H 1.1276 1.6061 1.174,0-1',
  '1,3-dimethyl-1-nitroso-urea|C3H7N3O2|83273|3d|15|14|O 1.2947 1.4858 -8.0E-4|O -2.5949 -0.9728 -3.0E-4|N -0.7011 0.3075 0.0014|N 1.381 -0.8116 0.0011|N -1.3606 -1.0298 -8.0E-4,1-2,2-1|C 0.6994 0.4033 0.0011,0-2,2-1,3-1|C -1.543 1.4973 -6.0E-4,2-1|C 2.8246 -0.8796 -0.0012,3-1|H 0.8769 -1.6903 0.0298,3-1|H -0.9405 2.4093 0.0017,6-1|H -2.1731 1.4916 0.8938,6-1|H -2.1675 1.4924 -0.899,6-1|H 3.2181 -0.2603 -0.8115,7-1|H 3.1272 -1.9196 -0.1417,7-1|H 3.1968 -0.5066 0.9565,7-1',
  '1,3-dimethyleneguanidine|C3H5N3|18731852|3d|11|10|N -1.1198 0.167 0.4978|N 1.1201 0.1668 -0.4981|N -0.0010 -1.7554 0|C 1.0E-4 -0.4609 1.0E-4,0-1,1-1,2-2|C -1.7487 0.9419 -0.3187,0-2|C 1.7494 0.9407 0.319,1-2|H -2.6507 1.4755 0.0187,4-1|H -1.4327 1.1056 -1.3631,4-1|H 2.6516 1.4743 -0.018,5-1|H 1.4337 1.1034 1.3637,5-1|H 0.8866 -2.0854 -0.395,2-1',
  '1,3-dimethyleneurea|C3H4N2O|22117999|3d|10|9|O 0.0339 1.3383 -0.0712|N 1.1395 -0.6754 5.0E-4|N -1.1845 -0.6028 -0.2286|C -0.0018 0.1079 -0.0872,0-2,1-1,2-1|C 2.2757 -0.0815 0.1334,1-2|C -2.2627 -0.0866 0.2531,2-2|H 3.1938 -0.6854 0.2048,4-1|H 2.4042 1.0127 0.1836,4-1|H -3.2171 -0.6264 0.1517,5-1|H -2.2947 0.8825 0.779,5-1',
  '1,3-dimethylolurea|C3H8N2O3|8827|3d|16|15|O 3.1512 -0.0665 -0.5721|O -3.1512 -0.0666 0.572|O 1.0E-4 -1.3407 1.0E-4|N 1.1135 0.6755 0.2862|N -1.1136 0.6755 -0.286|C -1.0E-4 -0.1104 -1.0E-4,2-2,3-1,4-1|C 2.4035 0.1165 0.6174,0-1,3-1|C -2.4035 0.1166 -0.6175,1-1,4-1|H 1.0261 1.6854 0.231,3-1|H -1.0262 1.6854 -0.2307,4-1|H 2.2874 -0.8481 1.1185,6-1|H 2.9295 0.8153 1.2732,6-1|H -2.2873 -0.8481 -1.1187,7-1|H -2.9295 0.8154 -1.2732,7-1|H 3.0973 0.7681 -1.0677,0-1|H -3.0973 0.768 1.0677,1-1',
  '1,3-dimethylurea|C3H8N2O|7293|3d|14|13|O -0.0046 1.3641 -1.0E-4|N 1.1501 -0.6502 -1.0E-4|N -1.1484 -0.6546 -1.0E-4|C -6.0E-4 0.1339 2.0E-4,0-2,1-1,2-1|C 2.4842 -0.0961 1.0E-4,1-1|C -2.4806 -0.0972 1.0E-4,2-1|H 1.0509 -1.6598 -0.0397,1-1|H -1.0483 -1.6638 0.0444,2-1|H 2.8541 -0.0949 -1.0282,4-1|H 3.1219 -0.7331 0.6174,4-1|H 2.4828 0.9239 0.3919,4-1|H -2.807 0.012 1.0373,5-1|H -3.1451 -0.7882 -0.5236,5-1|H -2.4907 0.8782 -0.4926,5-1',
  '1,3-dinitropropane|C3H6N2O4|138670|3d|15|14|O -2.8586 1.123 0.3865|O 2.8662 1.1197 0.3768|O -2.8993 -1.0798 0.4025|O 2.882 -1.083 0.4223|N -2.4159 0.0105 0.0504,0-1,2-2|N 2.421 0.0077 0.0427,1-1,3-2|C 0.0025 -0.0556 0.0148|C -1.2482 -0.0206 -0.846,4-1,6-1|C 1.2502 -0.022 -0.8501,5-1,6-1|H 0.0025 -0.9563 0.6438,6-1|H 0.0041 0.7974 0.7075,6-1|H -1.2905 0.8735 -1.4767,7-1|H -1.3363 -0.9074 -1.4819,7-1|H 1.2917 0.8718 -1.4811,8-1|H 1.3362 -0.9093 -1.4856,8-1',
  '1,3-dinitrosopropane|C3H6N2O2|22708953|3d|13|12|O 3.3051 0.045 0.4175|O -3.2998 0.1582 -0.3874|N 2.4277 0.3594 -0.3913,0-2|N -2.4284 0.236 0.4828,1-2|C -0.0055 0.3059 0.0179|C 1.2352 -0.5215 -0.2866,2-1,4-1|C -1.2343 -0.583 0.1471,3-1,4-1|H 0.1438 0.8743 0.9463,4-1|H -0.1635 1.0513 -0.7735,4-1|H 1.4069 -1.276 0.4892,5-1|H 1.1406 -1.03 -1.2514,5-1|H -1.1159 -1.3025 0.9636,6-1|H -1.4195 -1.1368 -0.7798,6-1',
  '1,4,4-triaminobutylamine|C4H14N4|21552842|3d|22|21|N -2.3071 1.3344 0.1253|N -2.9643 -0.9504 0.0822|N 2.2767 -1.3399 -0.1338|N 2.9839 0.9339 -0.0788|C -0.5773 -0.4464 0.2154|C 0.5846 0.4677 -0.2087,4-1|C -1.94 0.0019 -0.3404,0-1,1-1,4-1|C 1.9434 -0.0011 0.3389,2-1,3-1,5-1|H -0.3814 -1.4696 -0.13,4-1|H -0.6133 -0.4871 1.3127,4-1|H 0.4002 1.4867 0.1531,5-1|H 0.6163 0.5215 -1.3053,5-1|H -1.9006 0.0042 -1.4354,6-1|H 1.9027 -0.0177 1.4338,7-1|H -3.2297 1.572 -0.2367,0-1|H -1.6688 2.0272 -0.2623,0-1|H -3.0348 -0.9428 1.099,1-1|H -3.871 -0.6437 -0.2673,1-1|H 2.3367 -1.3347 -1.1511,2-1|H 3.2034 -1.5943 0.2049,2-1|H 3.8724 0.6539 0.3341,3-1|H 2.7788 1.8631 0.2861,3-1',
  '1,4,4-trichlorobuta-1,2-diene|C4H3Cl3|23056441|3d|10|9|Cl 2.298 1.4575 0.2578|Cl 2.2982 -1.4574 0.2579|Cl -2.92 0 1.0788|C 1.2835 0 0.3383,0-1,1-1|C 0.3045 -1.0E-4 -0.7906,3-1|C -0.9896 0 -0.6437,4-2|C -2.2746 0 -0.4986,2-1,5-2|H 0.7829 0 1.3114,3-1|H 0.6981 0 -1.8043,4-1|H -3.0019 -0.0016 -1.298,6-1',
  '1,4-diaminobutan-1-ol|C4H12N2O|22138594|3d|19|18|O 1.7199 1.3472 -0.2397|N 2.7842 -0.7644 -0.0214|N -3.3603 0.2883 0.1131|C 0.3317 -0.6218 -0.145|C -0.9121 0.2029 0.2099,3-1|C 1.6253 0.0476 0.3337,0-1,1-1,3-1|C -2.1887 -0.4998 -0.2507,2-1,4-1|H 0.3639 -0.7434 -1.2358,3-1|H 0.2459 -1.6232 0.295,3-1|H -0.9459 0.3599 1.2955,4-1|H -0.8507 1.193 -0.2585,4-1|H 1.5931 0.1683 1.4224,5-1|H -2.1709 -0.6446 -1.3365,6-1|H -2.265 -1.4874 0.2166,6-1|H 2.7108 -1.6796 0.4209,1-1|H 3.6268 -0.3314 0.354,1-1|H -4.1985 -0.1671 -0.2456,2-1|H -3.3148 1.2004 -0.3395,2-1|H 2.5994 1.6916 -0.0098,0-1',
  '1,4-diaminobutan-2-ol|C4H12N2O|164656|3d|19|18|O -0.4364 -1.8399 -0.1134|N -2.235 1.3931 0.1378|N 2.9391 0.7104 -0.1808|C -0.6557 -0.4949 0.3081,0-1|C 0.5107 0.3645 -0.1992,3-1|C -1.9852 0.0104 -0.2613,1-1,3-1|C 1.8626 -0.1436 0.3087,2-1,4-1|H -0.6819 -0.4909 1.4037,3-1|H 0.5225 0.3528 -1.2974,4-1|H 0.38 1.4068 0.1157,4-1|H -1.985 -0.0618 -1.3552,5-1|H -2.8019 -0.6316 0.0886,5-1|H 2.0485 -1.1681 -0.0292,6-1|H 1.8796 -0.1491 1.4037,6-1|H -0.4225 -1.851 -1.0857,0-1|H -2.2724 1.4539 1.1545,1-1|H -3.1524 1.6807 -0.2,1-1|H 2.7792 1.6707 0.1217,2-1|H 2.9226 0.732 -1.1999,2-1',
  '1,4-diaminobutan-2-one|C4H10N2O|151733|3d|17|16|O -0.6719 -1.317 0.0049|N 3.2277 0.3123 -0.0145|N -2.9845 0.0554 -0.0128|C 0.796 0.596 0.0232|C 1.9539 -0.3962 -0.0047,1-1,3-1|C -0.562 -0.0915 0.0078,0-2,3-1|C -1.7592 0.8411 -0.0039,2-1,5-1|H 0.8491 1.2132 0.9276,3-1|H 0.844 1.255 -0.8517,3-1|H 1.9124 -1.0506 0.873,4-1|H 1.8863 -1.036 -0.8919,4-1|H -1.7301 1.4732 0.8879,6-1|H -1.7152 1.4702 -0.8974,6-1|H 3.2882 0.899 -0.8457,1-1|H 3.9889 -0.3616 -0.0846,1-1|H -3.0116 -0.553 0.8045,2-1|H -2.9979 -0.5559 -0.8282,2-1',
  '1,4-diaminobutane-1,1,2,2-tetrol|C4H12N2O4|19612684|3d|22|21|O -0.1191 1.2431 -1.2057|O -0.0416 1.3164 1.1256|O -2.5241 0.5839 0.0308|O -1.4898 -1.1344 1.2087|N -1.5473 -1.2206 -1.1526|N 3.6262 -0.6729 0.0315|C -0.104 0.4528 -0.0116,0-1,1-1|C 1.141 -0.4699 -0.0081,6-1|C -1.441 -0.3469 0.0155,2-1,3-1,4-1,6-1|C 2.4998 0.2486 -0.0341,5-1,7-1|H 1.1047 -1.138 -0.8778,7-1|H 1.1134 -1.0984 0.8917,7-1|H 2.6019 0.8398 -0.9491,9-1|H 2.5689 0.9403 0.8119,9-1|H -2.4495 -1.6935 -1.1411,4-1|H -1.5308 -0.6541 -1.9996,4-1|H 0.7731 1.585 -1.3692,0-1|H -0.9493 1.5797 1.3522,1-1|H -3.2704 0.1531 -0.4181,2-1|H -2.0117 -1.9266 0.9978,3-1|H 4.4975 -0.1507 -0.0507,5-1|H 3.5963 -1.3082 -0.7649,5-1',
  '1,4-diaminobutane-1,2,3,4-tetrol|C4H12N2O4|19612681|3d|22|21|O 0.5492 -1.322 1.0867|O -0.5251 1.3144 1.0926|O 3.0064 -0.6931 0.0921|O -3.0099 0.695 0.1008|N 2.1663 1.163 -1.1414|N -2.1751 -1.1566 -1.1422|C 0.6213 -0.4511 -0.053,0-1|C -0.6269 0.4506 -0.0499,1-1,6-1|C 1.9698 0.2836 0.0055,2-1,4-1,6-1|C -1.976 -0.2838 0.0088,3-1,5-1,7-1|H 0.6011 -1.104 -0.9345,6-1|H -0.6093 1.1072 -0.9286,7-1|H 2.031 0.8735 0.9265,8-1|H -2.0345 -0.8773 0.9276,9-1|H 1.3277 -1.9041 1.057,0-1|H -1.3049 1.8955 1.0865,1-1|H 3.0915 1.5863 -1.0868,4-1|H 2.1556 0.6101 -1.9973,4-1|H -3.1006 -1.5794 -1.0884,5-1|H -2.1653 -0.5992 -1.9953,5-1|H 3.8495 -0.2142 0.0229,2-1|H -3.8544 0.2183 0.0319,3-1',
  '1,4-diaminobutane-1,2,3-triol|C4H12N2O3|19612685|3d|21|20|O 0.0463 -1.1966 -1.184|O -0.7113 1.5512 -1.0407|O 1.8093 1.0056 1.1219|N 2.679 -0.8907 0.0036|N -2.5195 -0.8801 1.0874|C 0.2212 -0.4153 0.0051,0-1|C -0.8908 0.6506 0.0528,1-1,5-1|C 1.6566 0.1473 -0.0113,2-1,3-1,5-1|C -2.2909 0.0281 -0.0347,4-1,6-1|H 0.109 -1.0831 0.8685,5-1|H -0.8005 1.2365 0.9754,6-1|H 1.8061 0.754 -0.9118,7-1|H -3.0466 0.8222 -0.0223,8-1|H -2.4267 -0.504 -0.9828,8-1|H 0.6406 -1.9631 -1.1199,0-1|H 3.6007 -0.4563 -0.0126,3-1|H 2.6161 -1.4507 -0.8452,3-1|H -1.4082 2.2267 -0.9809,1-1|H -3.4762 -1.2289 1.0484,4-1|H -2.4376 -0.3673 1.9645,4-1|H 2.7442 1.2709 1.1474,2-1',
  '1,4-diaminobutane-1,2-diol|C4H12N2O2|19612682|3d|20|19|O 0.2296 -1.793 -0.2014|O 1.8973 -0.1844 1.2208|N 1.9613 1.4605 -0.4856|N -3.2043 0.647 0.4088|C 0.3388 -0.4192 -0.588,0-1|C -0.7865 0.3838 0.0859,4-1|C 1.7442 0.0529 -0.1786,1-1,2-1,4-1|C -2.1804 -0.1476 -0.2618,3-1,5-1|H 0.2277 -0.3702 -1.6773,4-1|H -0.7176 1.4383 -0.2074,5-1|H -0.6675 0.3404 1.1764,5-1|H 2.496 -0.5608 -0.6876,6-1|H -2.3391 -0.1077 -1.3449,7-1|H -2.2848 -1.1906 0.054,7-1|H 1.864 1.611 -1.4888,2-1|H 2.919 1.7144 -0.2484,2-1|H 0.3278 -1.8373 0.7652,0-1|H -4.1262 0.3169 0.1266,3-1|H -3.1419 1.6168 0.1016,3-1|H 2.7423 0.2195 1.4817,1-1',
  '1,4-diaminobutane-2,3-diol|C4H12N2O2|4140858|3d|20|19|O 0.1388 -1.273 1.2853|O -0.1808 1.5527 0.9605|N 2.4084 0.3337 -1.1639|N -2.3897 -0.6145 -1.0662|C 0.4577 -0.6169 0.0551,0-1|C -0.4476 0.6238 -0.0931,1-1,4-1|C 1.9647 -0.3228 0.058,2-1,4-1|C -1.9515 0.317 -0.0357,3-1,5-1|H 0.2406 -1.3277 -0.7506,4-1|H -0.2378 1.1329 -1.0412,5-1|H 2.5087 -1.2681 0.1729,6-1|H 2.2413 0.2825 0.9291,6-1|H -2.5124 1.2546 -0.1341,7-1|H -2.2172 -0.0828 0.95,7-1|H 0.2961 -0.6396 2.0065,0-1|H 0.7082 1.9171 0.8144,1-1|H 3.4168 0.4766 -1.1221,2-1|H 1.9969 1.2635 -1.2267,2-1|H -2.1796 -0.2303 -1.9865,3-1|H -3.4027 -0.7169 -1.0225,3-1',
  '1,4-diaminobutylamine|C4H13N3|19078818|3d|20|19|N -1.7498 -1.3679 0.2334|N -2.8035 0.7575 0.0361|N 3.389 -0.3066 -0.0948|C -0.3357 0.6289 0.1513|C 0.9188 -0.1732 -0.2259,3-1|C -1.6349 -0.0304 -0.3404,0-1,1-1,3-1|C 2.2161 0.4917 0.2404,2-1,4-1|H -0.3649 0.7576 1.2418,3-1|H -0.2556 1.6351 -0.2805,3-1|H 0.9475 -0.3032 -1.3154,4-1|H 0.8659 -1.177 0.2132,4-1|H -1.6032 -0.1182 -1.4322,5-1|H 2.311 1.4816 -0.2195,6-1|H 2.1875 0.6355 1.326,6-1|H -1.8038 -1.2977 1.2487,0-1|H -2.6278 -1.7873 -0.0693,0-1|H -3.6407 0.324 -0.3504,1-1|H -2.741 1.685 -0.3816,1-1|H 4.2312 0.1982 0.1781,2-1|H 3.4429 -0.4286 -1.1052,2-1',
  '1,4-dichloro-1,1,2,2-tetrafluoro-butane|C4H4Cl2F4|12571348|3d|14|13|Cl 1.6671 -1.7339 -0.8261|Cl -3.8202 -0.7174 0.1966|F 0.0729 0.8571 -1.4038|F 0.052 1.5279 0.6677|F 2.444 0.6069 -0.1496|F 1.5555 -0.5638 1.4563|C 0.1104 0.4181 -0.1191,2-1,3-1|C -1.1165 -0.4462 0.1619,6-1|C 1.4418 -0.2647 0.1373,0-1,4-1,5-1,6-1|C -2.4072 0.3159 -0.1213,1-1,7-1|H -1.1046 -0.7668 1.2105,7-1|H -1.1003 -1.3437 -0.4661,7-1|H -2.4593 0.6333 -1.167,9-1|H -2.4933 1.2005 0.5167,9-1',
  '1,4-dichloro-1,1-difluoro-butane|C4H6Cl2F2|11116368|3d|14|13|Cl 1.659 1.0097 -1.3334|Cl -3.1858 0.926 0.2623|F 1.7727 -1.2375 -0.0939|F 2.0815 0.5241 1.1437|C -0.1225 0.0246 0.5182|C -1.048 -0.6007 -0.5316,4-1|C 1.3457 0.0347 0.1109,0-1,2-1,3-1,4-1|C -2.5026 -0.6811 -0.0762,1-1,5-1|H -0.4278 1.0498 0.756,4-1|H -0.2133 -0.5454 1.4514,4-1|H -1.0017 -0.0309 -1.4668,5-1|H -0.7004 -1.6149 -0.762,5-1|H -2.5935 -1.28 0.8351,7-1|H -3.118 -1.1443 -0.8532,7-1',
  '1,4-dichloro-1-fluoro-butane|C4H7Cl2F|18522798|3d|14|13|Cl 3.0794 -0.7498 0.0273|Cl -3.6266 0.3059 -0.1024|F 1.6446 1.3567 0.268|C 0.3678 -0.6115 0.1122|C -0.9168 0.1607 -0.2008,3-1|C 1.5981 0.1516 -0.3593,0-1,2-1,3-1|C -2.1466 -0.6136 0.255,1-1,4-1|H 0.4258 -0.7695 1.1963,3-1|H 0.3317 -1.5979 -0.3658,3-1|H -0.888 1.1378 0.2971,4-1|H -0.9756 0.3492 -1.2799,4-1|H 1.5764 0.3284 -1.4386,5-1|H -2.1217 -0.7956 1.3337,6-1|H -2.2207 -1.5763 -0.2597,6-1',
  '1,4-dichloro-2,2,3,3-tetrafluoro-butane|C4H4Cl2F4|23036955|3d|14|13|Cl 3.226 0.8835 -0.094|Cl -3.2264 0.8806 0.106|F 0.973 -0.2553 1.4631|F 1.259 -1.3732 -0.3873|F -1.2701 -1.3406 0.4397|F -0.9736 -0.317 -1.4631|C 0.7499 -0.2195 0.1239,2-1,3-1|C -0.7498 -0.2183 -0.1271,4-1,5-1,6-1|C 1.4873 0.9616 -0.4845,0-1,6-1|C -1.4751 0.9981 0.4232,1-1,7-1|H 1.1312 1.9134 -0.0846,8-1|H 1.3984 0.9668 -1.5743,8-1|H -1.3485 1.0793 1.5062,9-1|H -1.1403 1.9217 -0.0543,9-1',
  '1,4-dichlorobut-1-yne|C4H4Cl2|55074|3d|10|9|Cl -2.0613 -1.4131 0.204|Cl 3.1239 -0.5603 -0.1183|C -0.9631 1.095 0.242|C -1.9992 0.2353 -0.4708,0-1,2-1|C 0.3951 0.5457 0.1202,2-1|C 1.5045 0.0975 0.0228,1-1,4-3|H -1.2264 1.1939 1.3018,2-1|H -0.9852 2.1047 -0.1841,2-1|H -1.7718 0.1429 -1.5377,3-1|H -2.9965 0.6729 -0.3668,3-1',
  '1,4-dichlorobut-2-ene|C4H6Cl2|15122|3d|12|11|Cl -2.8454 -0.9537 -0.1529|Cl 2.8408 -0.9575 0.1541|C -0.5799 0.4695 -0.3352|C 0.5821 0.4767 0.3345,2-2|C -1.9173 0.4825 0.3286,0-1,2-1|C 1.9197 0.4825 -0.3292,1-1,3-1|H -0.5666 0.4709 -1.4228,2-1|H 0.5691 0.4949 1.4219,3-1|H -2.4821 1.3669 0.0199,4-1|H -1.8438 0.4822 1.4203,4-1|H 1.8459 0.4808 -1.4208,5-1|H 2.4885 1.3649 -0.0223,5-1',
  '1,4-dichlorobut-2-yne|C4H4Cl2|13182|3d|10|9|Cl 2.6401 -1.1169 -0.0033|Cl -2.6401 -1.1169 0.0033|C 2.0609 0.5602 0.0039,0-1|C -2.0608 0.5602 -0.0039,1-1|C 0.6005 0.5566 0.0011,2-1|C -0.6006 0.5567 -0.0011,3-1,4-3|H 2.4614 1.061 -0.8815,2-1|H 2.4581 1.0522 0.8957,2-1|H -2.4615 1.0609 0.8815,3-1|H -2.4581 1.0522 -0.8958,3-1',
  '1,4-dichlorobuta-1,2-diene|C4H4Cl2|55073|3d|10|9|Cl -2.4616 -0.9803 -0.4828|Cl 2.4073 -1.1109 0.2776|C -1.6734 0.0911 0.6936,0-1|C -0.6783 0.9621 0.0026,2-1|C 0.5785 0.6651 -0.1626,3-2|C 1.8275 0.3729 -0.3283,1-1,4-2|H -2.4469 0.7002 1.1701,2-1|H -1.2037 -0.5318 1.4612,2-1|H -1.0421 1.9004 -0.407,3-1|H 2.5613 0.9895 -0.8276,5-1',
  '1,4-dichlorobuta-1,3-diyne|C4Cl2|123523|3d|6|5|Cl 3.6395 9.0E-4 0|Cl -3.6396 0.0013 0|C 0.686 -8.0E-4 -1.0E-4|C -0.6859 -0.0011 -2.0E-4,2-1|C 1.886 2.0E-4 2.0E-4,0-1,2-3|C -1.8859 -5.0E-4 1.0E-4,1-1,3-3',
  '1,4-dichlorobutane|C4H8Cl2|8059|3d|14|13|Cl 2.491 -0.9316 -0.4502|Cl -2.4912 -0.9314 0.4504|C 0.3936 0.4472 0.6581|C -0.3935 0.447 -0.6581,2-1|C 1.9053 0.4845 0.4527,0-1,2-1|C -1.9052 0.4843 -0.4529,1-1,3-1|H 0.1451 -0.4372 1.2556,2-1|H 0.1017 1.322 1.2518,2-1|H -0.1449 -0.4377 -1.2552,3-1|H -0.1016 1.3216 -1.2521,3-1|H 2.2014 1.3792 -0.1033,4-1|H 2.4192 0.4961 1.4185,4-1|H -2.2013 1.3793 0.1027,5-1|H -2.419 0.4955 -1.4188,5-1',
  '1,4-didiazoniobuta-1,3-diene-2,3-diolate|C4H2N4O2|148339|3d|12|11|O 1.1632 -1.6025 0.5694|O -1.1634 -1.6023 -0.5694|N 2.8467 0.7136 -0.1159|N -2.8465 0.714 0.1159|N 3.9182 0.7854 -0.0054,2-3|N -3.9182 0.7851 0.0055,3-3|C 0.7414 -0.5137 0.0792,0-1|C -0.7415 -0.5136 -0.0793,1-1,6-1|C 1.3972 0.6169 -0.2646,2-1,6-2|C -1.3972 0.617 0.2646,3-1,7-2|H 0.9044 1.4836 -0.6934,8-1|H -0.9042 1.4837 0.6933,9-1',
  '1,4-difluorobuta-1,3-diyne|C4F2|144084|3d|6|5|F 3.224 4.0E-4 1.0E-4|F -3.224 5.0E-4 1.0E-4|C 0.6861 -5.0E-4 -1.0E-4|C -0.6861 -4.0E-4 -1.0E-4,2-1|C 1.8862 0 0,0-1,2-3|C -1.8862 0 1.0E-4,1-1,3-3',
  '1,4-difluorobutane|C4H8F2|9753|3d|14|13|F 2.2166 -0.7539 -0.3756|F -2.2227 -0.7311 0.4109|C 0.4262 0.3884 0.6272|C -0.423 0.3474 -0.6445,2-1|C 1.9111 0.3815 0.3068,0-1,2-1|C -1.9081 0.3677 -0.3248,1-1,3-1|H 0.1843 1.2829 1.212,2-1|H 0.1921 -0.4866 1.2445,2-1|H -0.1922 -0.5669 -1.2034,3-1|H -0.1778 1.2013 -1.2861,3-1|H 2.5082 0.3951 1.2229,4-1|H 2.1946 1.2373 -0.3128,4-1|H -2.5043 0.3405 -1.2412,5-1|H -2.1861 1.2549 0.2517,5-1',
  '1,4-dihydroperoxybutane|C4H10O4|22594715|3d|18|17|O 3.006 -0.5469 0.0013|O -3.0061 0.5469 -0.0022|O 4.1876 0.2989 0.0221,0-1|O -4.1877 -0.2989 0.0192,1-1|C 0.6135 -0.4526 -0.0256|C -0.6134 0.4526 -0.0163,4-1|C 1.9054 0.3516 -0.0038,0-1,4-1|C -1.9053 -0.3517 0.0051,1-1,5-1|H 0.5935 -1.1276 0.8393,4-1|H 0.6018 -1.1 -0.9113,4-1|H -0.5882 1.1186 0.8554,5-1|H -0.6069 1.1092 -0.8954,5-1|H 1.9488 0.9789 0.894,6-1|H 1.9694 0.9946 -0.889,6-1|H -1.9655 -1.0004 -0.8762,7-1|H -1.9526 -0.9731 0.9067,7-1|H 4.3531 0.2153 0.9767,2-1|H -4.3579 -0.208 0.9725,3-1',
  '1,4-dihydroxybutan-2-one|C4H8O3|11963037|3d|15|14|O 2.3734 0.6707 0.566|O -2.7797 0.3234 0.1142|O -0.276 1.1238 -0.4008|C 0.7627 -1.0295 -0.0379|C 2.0965 -0.3718 -0.3609,0-1,3-1|C -0.4098 -0.0621 -0.1032,2-2,3-1|C -1.7671 -0.6545 0.2226,1-1,5-1|H 0.5739 -1.8476 -0.7403,3-1|H 0.7915 -1.4301 0.9817,3-1|H 2.0837 0.0589 -1.3676,4-1|H 2.9033 -1.1091 -0.3036,4-1|H -1.9871 -1.475 -0.4659,6-1|H -1.755 -1.0278 1.25,6-1|H 3.2327 1.052 0.3177,0-1|H -2.8323 0.5877 -0.8202,1-1',
  '1,4-dinitrobutane|C4H8N2O4|138177|3d|18|17|O -3.6029 -1.1094 0.1873|O 3.6054 1.1047 -0.1927|O -3.6134 1.0936 0.2212|O 3.6203 -1.0981 -0.1536|N -3.1024 -0.0013 -0.0725,0-1,2-2|N 3.0939 0.0043 0.0789,1-1,3-2|C -0.6913 0.024 0.2823|C 0.7101 -0.0405 -0.3351,6-1|C -1.7995 0.0183 -0.7591,4-1,6-1|C 1.7798 0.0045 0.7433,5-1,7-1|H -0.8175 -0.827 0.9648,6-1|H -0.7734 0.928 0.9,6-1|H 0.8065 -0.9584 -0.929,7-1|H 0.8361 0.7991 -1.0309,7-1|H -1.7515 -0.8683 -1.3998,8-1|H -1.7687 0.9106 -1.3927,8-1|H 1.7156 0.9128 1.3512,9-1|H 1.737 -0.8677 1.4036,9-1',
  '1,4-dinitrosobutane|C4H8N2O2|22094664|3d|16|15|O -3.9039 0.1301 0.4614|O 3.912 -0.1073 -0.443|N -3.0924 0.1222 -0.4682,0-2|N 3.0876 -0.1276 0.4751,1-2|C -0.6526 0.3555 -0.1815|C 0.6535 -0.3686 0.1489,4-1|C -1.8407 -0.5929 -0.106,2-1,4-1|C 1.8365 0.5886 0.1134,3-1,5-1|H -0.7985 1.1895 0.5172,4-1|H -0.5848 0.7948 -1.1853,4-1|H 0.812 -1.1865 -0.5658,5-1|H 0.5764 -0.8297 1.1421,5-1|H -1.7362 -1.4128 -0.8238,6-1|H -1.9415 -1.0206 0.8975,6-1|H 1.7172 1.3899 0.8497,7-1|H 1.9479 1.0416 -0.8778,7-1',
  '1,4-diphosphorosobutane|C4H8O2P2|21452139|3d|16|15|P -3.416 0.6615 -0.0043|P 3.416 -0.6616 0.0043|O -4.4106 -0.405 0.034,0-2|O 4.4109 0.4054 0.0072,1-2|C -0.6234 0.4447 -0.0225|C 0.6235 -0.4446 -0.019,4-1|C -1.8991 -0.3951 -0.0228,0-1,4-1|C 1.8987 0.3946 0.023,1-1,5-1|H -0.6049 1.0983 0.8593,4-1|H -0.6016 1.0988 -0.9037,4-1|H 0.6178 -1.0799 -0.9142,5-1|H 0.5892 -1.1169 0.8482,5-1|H -1.9214 -1.0367 -0.9112,6-1|H -1.9113 -1.0495 0.8565,6-1|H 1.9067 1.0143 0.9271,7-1|H 1.925 1.0703 -0.8398,7-1',
  '1-(1,1-diaminoethyl)vinylamine|C4H11N3|19392054|3d|18|17|N 1.0856 0.7322 -1.195|N 1.0859 0.7321 1.195|N -1.5785 1.1495 0|C 0.6153 0.0139 0,0-1,1-1|C 1.3253 -1.3549 -1.0E-4,3-1|C -0.9211 -0.0589 1.0E-4,2-1,3-1|C -1.6124 -1.2139 0,5-2|H 2.4174 -1.2416 0.0037,4-1|H 1.0689 -1.9468 -0.8875,4-1|H 1.0648 -1.9468 0.8862,4-1|H 2.097 0.8488 -1.1414,0-1|H 0.9136 0.1684 -2.0271,0-1|H 0.7684 0.2555 2.038,1-1|H 0.6895 1.6699 1.2151,1-1|H -2.5905 1.1767 -0.0051,2-1|H -1.0468 2.0099 -0.0354,2-1|H -2.6988 -1.2108 1.0E-4,6-1|H -1.1377 -2.1874 -1.0E-4,6-1',
  '1-(1,2-dihydroxyethylamino)ethane-1,2-diol|C4H11NO4|13023288|3d|20|19|O -1.3646 0.9898 1.0429|O 1.41 0.9875 -1.0502|O -3.6287 -0.0113 -0.2249|O 3.6045 -0.0116 0.2746|N -0.0043 -0.6651 -0.0384|C -1.2193 0.1497 -0.1029,0-1,4-1|C 1.2142 0.1385 0.0824,1-1,4-1|C -2.4308 -0.7808 -0.1717,2-1,5-1|C 2.419 -0.7967 0.1882,3-1,6-1|H -1.2165 0.803 -0.9826,5-1|H 1.1844 0.7814 0.9689,6-1|H 0.0565 -1.2565 -0.8667,4-1|H -2.4959 -1.4219 0.7146,7-1|H -2.397 -1.4175 -1.0616,7-1|H 2.5173 -1.4229 -0.705,8-1|H 2.3597 -1.4448 1.0687,8-1|H -1.2622 0.4217 1.8254,0-1|H 1.332 0.4283 -1.8417,1-1|H -3.6419 0.5603 0.5618,2-1|H 3.5381 0.5304 1.0793,3-1',
  '1-(1-aminoethoxy)ethane-1,2-diol|C4H11NO3|20380711|3d|19|18|O -0.167 0.3514 0.2386|O 0.633 -1.8285 -0.2066|O 2.4438 1.305 0.0697|N -2.2097 -0.8931 0.4726|C -1.4813 0.1256 -0.2805,0-1,3-1|C 0.8465 -0.4309 -0.3933,0-1,1-1|C 2.1711 -0.0751 0.2688,2-1,5-1|C -2.2364 1.4456 -0.1692,4-1|H -1.4346 -0.1594 -1.3384,4-1|H 0.8717 -0.1993 -1.4639,5-1|H 2.9897 -0.6693 -0.1506,6-1|H 2.1314 -0.2593 1.3483,6-1|H -2.2844 1.7917 0.87,7-1|H -1.7157 2.2275 -0.7335,7-1|H -3.2561 1.361 -0.5588,7-1|H -1.6846 -1.7659 0.4457,3-1|H -2.2566 -0.621 1.4537,3-1|H 0.9824 -2.0822 0.6639,1-1|H 3.2935 1.4934 0.5034,2-1',
  '1-(1-aminoethoxy)ethanol|C4H11NO2|19692087|3d|18|17|O -0.0156 0.5607 0.2762|O -1.3999 -1.2884 -0.2394|N 1.5816 -1.2281 0.4329|C 1.1681 -0.0215 -0.2799,0-1,2-1|C -1.2225 0.1209 -0.349,0-1,1-1|C 2.2758 1.0192 -0.1577,3-1|C -2.3876 0.8372 0.3168,4-1|H 1.0235 -0.2505 -1.3424,3-1|H -1.194 0.3825 -1.4126,4-1|H 2.4396 1.3072 0.8874,5-1|H 1.9955 1.9339 -0.692,5-1|H 3.2204 0.6535 -0.5736,5-1|H -2.4214 0.6099 1.3884,6-1|H -2.2855 1.9226 0.2184,6-1|H -3.3413 0.5217 -0.1174,6-1|H 1.7216 -1.0089 1.4185,2-1|H 0.8254 -1.9103 0.3993,2-1|H -1.8192 -1.4771 0.6167,1-1',
  '1-(1-aminoethoxy)ethylamine|C4H12N2O|17857504|3d|19|18|O 0 -1.0E-4 0.5105|N -1.8038 -1.2107 -0.513|N 1.8037 1.2107 -0.513|C -1.1973 0.0959 -0.2673,0-1,1-1|C 1.1972 -0.0959 -0.2675,0-1,2-1|C -2.1817 0.9484 0.5251,3-1|C 2.1818 -0.9482 0.5252,4-1|H -0.9961 0.5984 -1.2214,3-1|H 0.9994 -0.5968 -1.2226,4-1|H -2.4016 0.4985 1.5004,5-1|H -3.1227 1.0895 -0.0166,5-1|H -1.7497 1.9349 0.7278,5-1|H 2.3925 -0.5065 1.5062,6-1|H 3.1269 -1.0779 -0.0122,6-1|H 1.7551 -1.9394 0.7158,6-1|H -1.1679 -1.7763 -1.0731,1-1|H -2.6511 -1.0974 -1.0682,1-1|H 1.1342 1.8041 -1.0007,2-1|H 1.9928 1.6695 0.3772,2-1',
  '1-(1-aminoethylamino)ethanol|C4H12N2O|18406435|3d|19|18|O -1.5307 0.147 1.3366|N -0.0092 -0.4503 -0.4297|N 1.6741 1.285 -0.3819|C 1.1999 0.0466 0.236,1-1,2-1|C -1.2261 0.272 -0.0504,0-1,1-1|C 2.2956 -1.0168 0.1337,3-1|C -2.4038 -0.2835 -0.8443,4-1|H 1.014 0.2223 1.3021,3-1|H -1.1251 1.338 -0.281,4-1|H -0.1397 -1.4374 -0.2076,1-1|H 2.543 -1.2458 -0.9097,5-1|H 3.2135 -0.6815 0.6301,5-1|H 1.9842 -1.9489 0.6189,5-1|H -2.5864 -1.3362 -0.599,6-1|H -2.2375 -0.1976 -1.9231,6-1|H -3.3227 0.2584 -0.5944,6-1|H 2.5338 1.5885 0.0742,2-1|H 0.9942 2.0269 -0.225,2-1|H -2.3381 0.6611 1.5082,0-1',
  '1-(1-aminovinylamino)ethanol|C4H10N2O|21612081|3d|17|16|O -2.2572 0.9038 -0.4131|N 0.0017 0.5514 0.1295|N 1.5646 -1.129 -0.6635|C -1.2353 -0.0799 -0.276,0-1,1-1|C -1.6907 -1.0814 0.7728,3-1|C 1.2935 0.0595 -0.0242,1-1,2-1|C 2.3233 0.7755 0.4744,5-2|H -1.1214 -0.5636 -1.2519,3-1|H -0.0847 1.4285 0.6352,1-1|H -1.8588 -0.5893 1.7378,4-1|H -0.9531 -1.8765 0.9196,4-1|H -2.6418 -1.5402 0.4819,4-1|H -3.0654 0.45 -0.7072,0-1|H 2.5192 -1.4548 -0.7521,2-1|H 0.803 -1.6857 -1.0279,2-1|H 2.1639 1.719 0.9876,6-1|H 3.3499 0.4343 0.3806,6-1',
  '1-(1-aminovinyloxy)vinylamine|C4H8N2O|20221196|3d|15|14|O 0 -0.7559 0|N 1.2797 1.126 0.7327|N -1.2798 1.1259 -0.7327|C 1.2175 -0.0736 0.0779,0-1,1-1|C -1.2175 -0.0736 -0.078,0-1,2-1|C 2.2933 -0.6744 -0.4502,3-2|C -2.2933 -0.6745 0.4503,4-2|H 2.1653 1.609 0.8207,1-1|H 0.4526 1.4999 1.1792,1-1|H -2.1653 1.6089 -0.8205,2-1|H -0.4527 1.5 -1.1791,2-1|H 2.2115 -1.6386 -0.9413,5-1|H 3.2759 -0.2161 -0.4043,5-1|H -2.2114 -1.6386 0.9414,6-1|H -3.2759 -0.2162 0.4045,6-1',
  '1-(1-chloroethyl)-1-methyl-hydrazine|C3H9ClN2|21122801|3d|15|14|Cl 1.7067 -1.1953 0.1459|N -0.6884 -0.0695 0.3243|N -1.2594 -1.3108 -0.1545,1-1|C 0.6048 0.141 -0.352,0-1,1-1|C 1.2981 1.4533 0.0179,3-1|C -1.6617 0.9812 0.0184,1-1|H 0.5069 0.0813 -1.4432,3-1|H 1.4015 1.5624 1.1035,4-1|H 2.3007 1.5044 -0.4222,4-1|H 0.7422 2.318 -0.3585,4-1|H -2.6376 0.7539 0.4654,5-1|H -1.8038 1.1233 -1.0598,5-1|H -1.3526 1.9367 0.4549,5-1|H -1.5194 -1.225 -1.1367,2-1|H -2.1166 -1.5112 0.3591,2-1',
  '1-(1-chloroethyl)-1-nitroso-urea|C3H6ClN3O2|18518838|3d|15|14|Cl -1.8379 0.9196 1.4024|O 1.9248 1.4106 -0.0286|O -1.3938 -1.8176 -0.0125|N 0.168 -0.119 -0.0242|N -0.1837 -1.5775 0.0159,2-2,3-1|N 2.4307 -0.8002 0.0746|C -0.8735 0.9156 -0.0977,0-1,3-1|C -1.7601 0.8257 -1.3344,6-1|C 1.5256 0.2428 0.0045,1-2,3-1,5-1|H -0.3875 1.8959 -0.1211,6-1|H -2.4037 -0.0584 -1.337,7-1|H -2.4138 1.7025 -1.4015,7-1|H -1.149 0.7946 -2.2429,7-1|H 2.1683 -1.7784 0.1061,5-1|H 3.4274 -0.6098 0.0987,5-1',
  '1-(1-hydrazinoethylamino)ethanol|C4H13N3O|23202601|3d|21|20|O -1.5103 -1.4217 -0.2464|N -0.5206 0.7672 -0.2452|N 1.3983 -0.6793 -0.4356|N 2.4616 -1.2302 0.352,2-1|C 0.845 0.5135 0.2332,1-1,2-1|C -1.5292 -0.1189 0.3336,0-1,1-1|C 1.7696 1.6945 -0.0895,4-1|C -2.9144 0.4749 0.098,5-1|H 0.82 0.3894 1.3243,4-1|H -0.7646 1.7326 -0.0214,1-1|H -1.3782 -0.2223 1.4146,5-1|H 1.8395 1.8695 -1.1696,6-1|H 1.393 2.6147 0.3721,6-1|H 2.7828 1.5319 0.2944,6-1|H 0.6659 -1.3845 -0.509,2-1|H -3.1318 0.5575 -0.9733,7-1|H -3.0132 1.4655 0.5539,7-1|H -3.687 -0.1755 0.5233,7-1|H -2.1901 -1.9532 0.2017,0-1|H 2.8657 -2.0188 -0.1516,3-1|H 2.0776 -1.617 1.2138,3-1',
  '1-(1-hydroxyethoxy)ethanol|C4H10O3|17899871|3d|17|16|O -1.0E-4 -0.6238 -2.0E-4|O 1.5196 0.9569 -0.9005|O -1.5196 0.9565 0.9008|C 1.1715 0.1594 0.2261,0-1,1-1|C -1.1714 0.1595 -0.2261,0-1,2-1|C 2.3201 -0.8044 0.4756,3-1|C -2.3201 -0.8042 -0.4758,4-1|H 1.0328 0.8113 1.0948,3-1|H -1.0327 0.8117 -1.0946,4-1|H 2.4569 -1.4815 -0.3755,5-1|H 2.1203 -1.427 1.3537,5-1|H 3.2614 -0.2656 0.6235,5-1|H -2.4569 -1.4816 0.375,6-1|H -2.1205 -1.4264 -1.3542,6-1|H -3.2614 -0.2652 -0.6233,6-1|H 2.0119 0.4059 -1.5317,1-1|H -2.0116 0.4052 1.5319,2-1',
  '1-(1-hydroxyethyl)-1-methyl-guanidine|C4H11N3O|21449246|3d|19|18|O 2.2144 0.4128 0.8201|N -0.0441 0.3652 -0.0142|N -1.4459 -1.5061 0.3801|N -2.4153 0.5413 -0.1368|C 1.1832 -0.4004 0.2562,0-1,1-1|C 1.7137 -1.0234 -1.027,4-1|C 0.1295 1.7815 -0.3497,1-1|C -1.3355 -0.171 0.0714,1-1,2-1,3-2|H 0.9969 -1.1779 1.0025,4-1|H 1.9933 -0.2516 -1.753,5-1|H 2.6173 -1.6093 -0.827,5-1|H 0.9709 -1.6775 -1.4938,5-1|H 0.0303 2.3928 0.5526,6-1|H -0.6157 2.1117 -1.0812,6-1|H 1.1097 1.976 -0.7979,6-1|H 2.985 -0.158 0.9816,0-1|H -2.3587 -1.9414 0.4645,2-1|H -0.6521 -2.1325 0.4268,2-1|H -3.2345 -0.0654 -0.022,3-1',
  '1-(1-hydroxyethyl)-1-methyl-urea|C4H10N2O2|19369082|3d|18|17|O 2.1876 0.4425 0.8126|O -2.3724 0.5083 -0.1322|N -0.0479 0.3704 -0.0268|N -1.4406 -1.4938 0.3842|C 1.1782 -0.4005 0.2611,0-1,2-1|C 1.7336 -1.0562 -0.9959,4-1|C 0.1105 1.7847 -0.3623,2-1|C -1.349 -0.1553 0.0593,1-2,2-1,3-1|H 0.9653 -1.1608 1.0168,4-1|H 2.0246 -0.3027 -1.7362,5-1|H 2.6338 -1.6353 -0.7638,5-1|H 0.999 -1.7225 -1.4582,5-1|H 0.438 2.3246 0.5308,6-1|H -0.8275 2.2251 -0.7101,6-1|H 0.8584 1.8847 -1.154,6-1|H 2.9606 -0.1135 1.0096,0-1|H -0.646 -2.1173 0.4539,3-1|H -2.3508 -1.9321 0.4815,3-1',
  '1-(1-hydroxyethyl)-1-nitroso-urea|C3H7N3O3|21115926|3d|16|15|O -2.0038 -0.4342 -0.9384|O 1.9555 -1.2925 -0.2308|O -1.5183 1.7265 0.1919|N 0.1353 0.1466 -0.0692|N -0.2955 1.5559 0.2029,2-2,3-1|N 2.3625 0.919 0.0927|C -0.8592 -0.9195 -0.2452,0-1,3-1|C -1.2828 -1.5492 1.075,6-1|C 1.5063 -0.1526 -0.079,1-2,3-1,5-1|H -0.4108 -1.6972 -0.8739,6-1|H -1.7791 -0.8134 1.7174,7-1|H -0.4226 -1.952 1.6186,7-1|H -2.0016 -2.3576 0.9046,7-1|H -2.6137 -1.1817 -1.0596,0-1|H 2.0541 1.8773 0.2087,5-1|H 3.367 0.7743 0.0976,5-1',
  '1-(1-hydroxyethylamino)ethanol|C4H11NO2|18183743|3d|18|17|O 1.4744 -0.9856 0.8939|O -1.5226 -0.9866 -0.8766|N 0.0053 0.6711 -0.0359|C 1.2063 -0.1451 -0.2274,0-1,2-1|C -1.1931 -0.1305 0.2146,1-1,2-1|C 2.4055 0.7765 -0.4282,3-1|C -2.3759 0.8002 0.4596,4-1|H 1.0934 -0.7839 -1.1109,3-1|H -1.0534 -0.7534 1.1053,4-1|H -0.1434 1.2594 -0.8554,2-1|H 2.5792 1.3977 0.4581,5-1|H 2.2706 1.4311 -1.2955,5-1|H 3.3175 0.1886 -0.5807,5-1|H -2.5962 1.4036 -0.4286,6-1|H -2.1905 1.4722 1.304,6-1|H -3.2805 0.2205 0.6745,6-1|H 2.2734 -1.501 0.69,0-1|H -2.3158 -1.4905 -0.6263,1-1',
  '1-(1-hydroxyvinyloxy)ethenol|C4H6O3|21922176|3d|13|12|O 0.0108 0.7573 -0.1905|O -1.3215 -1.2383 -0.3848|O 1.2272 -1.2441 0.4108|C -1.2099 0.1029 -0.06,0-1,1-1|C 1.2068 0.0783 0.0058,0-1,2-1|C -2.2754 0.8053 0.3464,3-2|C 2.3619 0.7386 -0.1278,4-2|H -2.1899 1.8601 0.5861,5-1|H -3.2519 0.3445 0.4492,5-1|H 2.3741 1.7848 -0.4157,6-1|H 3.3187 0.2572 0.0438,6-1|H -2.2442 -1.5114 -0.2426,1-1|H 2.1525 -1.525 0.5146,2-1',
  '1-(2,2-dichloroethyl)-1-nitroso-urea|C3H5Cl2N3O2|20975315|3d|15|14|Cl -3.3781 -0.337 0.2314|Cl -1.7044 1.8533 -0.7243|O 1.2037 1.8932 0.5111|O 0.2636 -2.5655 -0.1472|N 0.6549 -0.3422 0.2104|N 1.1146 -1.6774 -0.2671,3-2,4-1|N 2.7674 0.5142 -0.3931|C -0.6936 -0.2198 0.7482,4-1|C -1.7422 0.1222 -0.3052,0-1,1-1,7-1|C 1.5141 0.7589 0.1359,2-2,4-1,6-1|H -0.9459 -1.1517 1.2685,7-1|H -0.6856 0.551 1.5302,7-1|H -1.557 -0.4317 -1.2303,8-1|H 3.0755 -0.3956 -0.7166,6-1|H 3.4431 1.2668 -0.4773,6-1',
  '1-(2,2-dihydroxyethyl)-1-methyl-guanidine|C4H11N3O2|449017|3d|20|19|O 1.3871 -1.0949 0.9399|O 3.0671 0.0236 -0.2663|N -0.5796 0.6458 -0.2143|N -2.7114 -0.126 0.4452|N -1.2786 -1.6244 -0.5764|C 0.7578 0.4983 -0.7857,2-1|C 1.764 0.1148 0.295,0-1,1-1,5-1|C -0.9086 1.9734 0.3012,2-1|C -1.4978 -0.4105 -0.1386,2-1,3-1,4-2|H 0.747 -0.2668 -1.5723,5-1|H 1.0759 1.4195 -1.2898,5-1|H 1.7886 0.8957 1.0635,6-1|H -0.077 2.6761 0.1777,7-1|H -1.1304 1.9272 1.3726,7-1|H -1.7678 2.3923 -0.2331,7-1|H 1.0258 -1.6945 0.2659,0-1|H 3.701 0.2141 0.4458,1-1|H -2.9553 0.7897 0.8023,3-1|H -3.4236 -0.8432 0.535,3-1|H -2.1115 -2.1951 -0.3956,4-1',
  '1-(2-aminoethoxy)-1-methyl-guanidine|C4H12N4O|22178717|3d|21|20|O -0.3264 0.2153 -0.7357|N 0.8401 0.5407 -0.0377,0-1|N -3.7491 -0.2513 0.5437|N 1.3258 -1.7518 -0.0561|N 3.0591 -0.2538 0.3208|C -1.4194 0.3962 0.1629,0-1|C -2.6121 -0.3927 -0.3536,2-1,5-1|C 1.0916 1.9629 0.069,1-1|C 1.7903 -0.4655 0.0867,1-1,3-1,4-2|H -1.1559 0.0469 1.1705,5-1|H -1.6805 1.4592 0.2131,5-1|H -2.8808 -0.0501 -1.3594,6-1|H -2.3447 -1.4513 -0.4473,6-1|H 0.183 2.5432 0.2484,7-1|H 1.5526 2.3303 -0.8535,7-1|H 1.7752 2.1687 0.8992,7-1|H -4.5511 -0.7452 0.1545,2-1|H -4.0198 0.7294 0.6047,2-1|H 1.9459 -2.551 0.0171,3-1|H 0.3462 -1.9388 -0.2406,3-1|H 3.54 -1.1589 0.3647,4-1',
  '1-(2-aminoethoxy)ethanol|C4H11NO2|21989213|3d|18|17|O -0.2901 0.4336 0.2524|O -1.8732 -1.3289 0.2374|N 3.3072 -0.2093 -0.1735|C 0.863 -0.1846 -0.3031,0-1|C -1.5025 -0.0681 -0.3121,0-1,1-1|C 2.0994 0.4083 0.3535,2-1,3-1|C -2.604 0.949 -0.0546,4-1|H 0.819 -1.2659 -0.1259,3-1|H 0.8882 -0.0053 -1.3849,3-1|H -1.3888 -0.1921 -1.3954,4-1|H 2.1278 1.4916 0.1888,5-1|H 2.0515 0.2606 1.4382,5-1|H -2.7373 1.1117 1.0209,6-1|H -2.3533 1.9166 -0.5007,6-1|H -3.5609 0.6012 -0.4562,6-1|H 4.1244 0.2367 0.241,2-1|H 3.3693 -0.0428 -1.1771,2-1|H -2.3702 -1.1694 1.0572,1-1',
  '1-(2-aminoethyl)-1-methyl-guanidine|C4H12N4|23337731|3d|20|19|N -0.3844 0.5553 -0.2143|N 3.1919 -0.4162 0.1277|N -1.0231 -1.7178 -0.2331|N -2.5918 -0.151 0.4198|C 0.9677 0.2191 -0.6567,0-1|C 1.8634 -0.0558 0.5422,1-1,4-1|C -0.6471 1.9761 0.0064,0-1|C -1.3765 -0.4096 0.0081,0-1,2-1,3-2|H 1.3823 1.0567 -1.2347,4-1|H 0.9652 -0.6177 -1.3645,4-1|H 1.4432 -0.8616 1.1548,5-1|H 1.913 0.8319 1.183,5-1|H 0.2685 2.5762 -0.0205,6-1|H -1.1092 2.1312 0.987,6-1|H -1.3252 2.3538 -0.7653,6-1|H 3.1653 -1.2607 -0.4419,1-1|H 3.7605 -0.6398 0.9432,1-1|H -1.6992 -2.4639 -0.1064,2-1|H -0.0764 -2.0146 -0.433,2-1|H -3.108 -1.0339 0.498,3-1',
  '1-(2-aminoethyl)-1-methyl-urea|C4H11N3O|20351991|3d|19|18|O -2.5372 -0.1464 -0.3933|N -0.3996 0.5554 0.2024|N 3.195 -0.3972 -0.1016|N -1.0137 -1.7185 0.2119|C 0.9435 0.1985 0.6514,1-1|C 1.8488 -0.0579 -0.5497,2-1,4-1|C -0.6444 1.9762 -0.0067,1-1|C -1.3925 -0.41 -0.0144,0-2,1-1,3-1|H 0.9199 -0.6595 1.3301,4-1|H 1.3337 1.0337 1.2476,4-1|H 1.8963 0.8269 -1.194,5-1|H 1.4575 -0.8798 -1.1588,5-1|H -0.5101 2.5022 0.9429,6-1|H -1.6617 2.1502 -0.3665,6-1|H 0.0641 2.36 -0.7456,6-1|H 3.5834 0.3773 0.4353,2-1|H 3.8012 -0.5149 -0.9124,2-1|H -0.0683 -2.0218 0.4074,3-1|H -1.6893 -2.4662 0.0895,3-1',
  '1-(2-aminoethyl)-3-carbamoyl-urea|C4H10N4O2|3436473|3d|20|19|O -0.0578 1.322 0.3143|O -2.8374 1.1947 -0.1486|N 0.9138 -0.7868 0.4129|N 4.3929 0.2657 -0.3975|N -1.3525 -0.5974 0.0448|N -3.5935 -0.9673 -0.3341|C 2.2736 -0.3594 0.6497,2-1|C 3.0225 -0.1551 -0.6589,3-1,6-1|C -0.1531 0.0968 0.2632,0-2,2-1,4-1|C -2.6086 -0.0132 -0.1458,1-2,4-1,5-1|H 2.7521 -1.1367 1.2557,6-1|H 2.2569 0.5671 1.2352,6-1|H 2.5222 0.606 -1.2679,7-1|H 3.0281 -1.0832 -1.2417,7-1|H 0.7322 -1.7832 0.3417,2-1|H 4.8957 0.3479 -1.2802,3-1|H 4.8763 -0.4522 0.1408,3-1|H -1.3059 -1.6119 0.0233,4-1|H -3.3834 -1.9597 -0.3281,5-1|H -4.5605 -0.7006 -0.4852,5-1',
  '1-(2-aminoethyl)-3-methyl-urea|C4H11N3O|11857456|3d|19|18|O -0.867 1.3002 0.3392|N 0.0933 -0.8111 0.2786|N 3.5991 0.3356 -0.2291|N -2.1435 -0.5657 -0.1902|C 1.4321 -0.401 0.6316,1-1|C 2.2501 -0.0658 -0.6068,2-1,4-1|C -0.9641 0.087 0.1588,0-2,1-1,3-1|C -3.4 0.1209 -0.382,3-1|H 1.8849 -1.232 1.1839,4-1|H 1.3737 0.4621 1.3049,4-1|H 1.7779 0.745 -1.1725,5-1|H 2.3035 -0.932 -1.2758,5-1|H -0.0786 -1.7954 0.0985,1-1|H -2.1317 -1.5769 -0.2796,3-1|H 4.0424 -0.4118 0.3039,2-1|H 3.5551 1.138 0.3982,2-1|H -3.9836 0.0291 0.5373,7-1|H -3.9342 -0.3614 -1.2039,7-1|H -3.2366 1.1768 -0.6105,7-1',
  '1-(2-aminoethylamino)ethane-1,1,2,2-tetrol|C4H12N2O4|21114791|3d|22|21|O -0.7669 -1.4499 1.0044|O -1.7002 -1.1001 -1.094|O -2.6806 0.528 0.9844|O -1.5735 1.6591 -0.7325|N 0.5319 -0.3975 -0.7202|N 3.9364 0.4873 0.5129|C -0.7974 -0.5649 -0.1187,0-1,1-1,4-1|C 1.5331 0.1766 0.1683,4-1|C -1.4169 0.7642 0.363,2-1,3-1,6-1|C 2.934 -0.1029 -0.3675,5-1,7-1|H 0.849 -1.3103 -1.0462,4-1|H 1.4572 -0.2462 1.1776,7-1|H 1.3793 1.2593 0.2452,7-1|H -0.7752 1.2287 1.1208,8-1|H 3.0495 0.3138 -1.3748,9-1|H 3.1119 -1.1823 -0.4307,9-1|H -0.0744 -2.1071 0.8228,0-1|H -1.1693 -1.6536 -1.6909,1-1|H -2.8375 1.2626 1.6016,2-1|H -1.548 2.561 -0.3706,3-1|H 3.8043 1.4971 0.5556,5-1|H 4.8636 0.3371 0.1175,5-1',
  '1-(2-aminoethylamino)ethanol|C4H12N2O|174512|3d|19|18|O 1.7532 -1.3487 -0.237|N 0.3056 0.5699 -0.1339|N -3.316 -0.2822 0.0931|C -0.8727 -0.2085 0.2218,1-1|C 1.5397 -0.0602 0.3343,0-1,1-1|C -2.1366 0.506 -0.2474,2-1,3-1|C 2.7268 0.8238 -0.031,4-1|H -0.9144 -0.3441 1.3098,3-1|H -0.8257 -1.2036 -0.2379,3-1|H 1.5141 -0.1774 1.4235,4-1|H 0.3458 0.6937 -1.1451,1-1|H -2.115 0.6592 -1.3322,5-1|H -2.2191 1.4928 0.2219,5-1|H 3.6602 0.3687 0.3188,6-1|H 2.6391 1.8195 0.4158,6-1|H 2.8223 0.9338 -1.1175,6-1|H -3.3432 -0.4408 1.0998,2-1|H -3.246 -1.2055 -0.3336,2-1|H 1.6656 -1.2514 -1.2005,0-1',
  '1-(2-chloroethyl)-1-methyl-hydrazine|C3H9ClN2|148599|3d|15|14|Cl -2.9164 0.239 -0.2114|N 1.0671 0.0107 0.3302|N 1.2543 -1.2872 -0.2547,1-1|C -0.2211 0.5311 -0.1223,1-1|C -1.3447 -0.3775 0.3522,0-1,3-1|C 2.1607 0.8839 -0.0939,1-1|H -0.2507 0.6318 -1.2164,3-1|H -0.3754 1.5334 0.2977,3-1|H -1.2651 -1.3967 -0.0361,4-1|H -1.3835 -0.4255 1.4453,4-1|H 2.0485 1.8784 0.3527,5-1|H 2.2099 1.0025 -1.1832,5-1|H 3.1247 0.493 0.2523,5-1|H 1.3614 -1.2097 -1.2658,2-1|H 2.1182 -1.6975 0.0975,2-1',
  '1-(2-chloroethyl)-1-nitroso-urea|C3H6ClN3O2|75394|3d|15|14|Cl -3.5064 0.7288 -0.0473|O 1.1607 1.9813 0.2182|O -0.1367 -2.4342 0.0885|N 0.4314 -0.222 0.1763|N 0.7975 -1.6436 -0.0834,2-2,3-1|N 2.6473 0.3676 -0.3736|C -0.9321 0.0831 0.5891,3-1|C -1.8519 0.3545 -0.5895,0-1,6-1|C 1.3901 0.7845 0.0216,1-2,3-1,5-1|H -1.32 -0.7222 1.2238,6-1|H -0.8984 0.977 1.2249,6-1|H -1.9107 -0.514 -1.2527,7-1|H -1.4955 1.2042 -1.1803,7-1|H 2.8914 -0.6002 -0.5492,5-1|H 3.3926 1.0438 -0.5054,5-1',
  '1-(2-chloroethyl)-2-methyl-hydrazine|C3H9ClN2|431148|3d|15|14|Cl 3.2582 0.2956 -0.0034|N -0.7051 -0.3932 0.0168|N -1.7866 0.5497 9.0E-4,1-1|C 0.5463 0.3529 0.0031,1-1|C 1.7249 -0.6082 -0.0063,0-1,3-1|C -3.0377 -0.1969 -0.0111,2-1|H 0.6117 0.9947 0.8915,3-1|H 0.5954 1.001 -0.8819,3-1|H -0.7538 -0.9777 -0.8179,1-1|H 1.7211 -1.2532 0.8782,4-1|H 1.7177 -1.2418 -0.8989,4-1|H -1.7511 1.1152 0.8492,2-1|H -3.1342 -0.8429 0.8686,5-1|H -3.1315 -0.8082 -0.9155,5-1|H -3.8781 0.5045 -0.0037,5-1',
  '1-(2-chloroethyl)-3-hydroxy-urea|C3H7ClN2O2|388217|3d|15|14|Cl 2.9587 1.2271 -0.3975|O -1.0943 -1.2359 -0.5707|O -3.117 0.5292 -0.3366|N 0.2703 0.113 0.7291|N -1.8762 0.7673 0.2699,2-1|C 1.4271 -0.7493 0.6967,3-1|C 2.3495 -0.4448 -0.4717,0-1,5-1|C -0.9181 -0.2067 0.0807,1-2,3-1,4-1|H 1.954 -0.619 1.6482,5-1|H 1.0951 -1.7917 0.6403,5-1|H 0.3296 0.9908 1.2361,3-1|H 1.8292 -0.5601 -1.4274,6-1|H 3.2145 -1.1142 -0.4632,6-1|H -1.7093 1.6962 0.6382,4-1|H -3.6011 0.1383 0.4105,2-1',
  '1-(2-chloroethyl)-3-nitro-urea|C3H6ClN3O3|20536095|3d|16|15|Cl -3.5297 1.3953 0.6693|O 0.2103 -1.5021 0.2736|O 2.7119 -0.8125 0.6299|O 3.2637 1.2205 -0.0864|N -1.0431 0.1528 -0.7501|N 1.1793 0.5407 -0.3397|N 2.4902 0.2817 0.1096,2-1,3-2,5-1|C -2.2942 -0.5691 -0.7675,4-1|C -3.124 -0.3288 0.4824,0-1,7-1|C 0.1357 -0.3785 -0.221,1-2,4-1,5-1|H -2.8402 -0.2484 -1.6614,7-1|H -2.0861 -1.6397 -0.8698,7-1|H -1.0247 1.0944 -1.1293,4-1|H -2.5819 -0.6353 1.3822,8-1|H -4.0629 -0.8878 0.434,8-1|H 1.0373 1.4523 -0.7618,5-1',
  '1-(2-chloroethyl)-3-nitroso-urea|C3H6ClN3O2|15461438|3d|15|14|Cl -3.2057 -1.5387 -0.378|O 0.4311 1.5006 -0.5908|O 3.6366 -0.8867 -0.0174|N -0.7203 -0.0138 0.7336|N 1.5041 -0.3612 0.2866|N 2.7874 -0.0386 -0.3084,2-2,4-1|C -1.9924 0.6657 0.6793,3-1|C -2.8518 0.2035 -0.4853,0-1,6-1|C 0.411 0.4692 0.0805,1-2,3-1,4-1|H -2.5 0.4775 1.6317,6-1|H -1.8194 1.7447 0.6025,6-1|H -0.6519 -0.8813 1.2567,3-1|H -2.3484 0.3756 -1.4415,7-1|H -3.8068 0.7365 -0.4938,7-1|H 1.4616 -1.2066 0.8448,4-1',
  '1-(2-hydrazinoethylamino)ethanol|C4H13N3O|23200124|3d|21|20|O 2.3601 1.3031 -0.3026|N 0.8407 -0.551 -0.1009|N -2.7384 0.4362 0.2284|N -3.9307 -0.2227 -0.1964,2-1|C -0.2957 0.2845 0.2615,1-1|C 2.1115 0.0424 0.3146,0-1,1-1|C -1.5993 -0.3927 -0.1506,2-1,4-1|C 3.2519 -0.8999 -0.0539,5-1|H -0.3025 0.4532 1.3458,4-1|H -0.2233 1.2631 -0.2292,4-1|H 2.1126 0.1903 1.4008,5-1|H -1.5968 -0.5629 -1.2358,6-1|H -1.6676 -1.3726 0.3408,6-1|H 0.849 -0.7038 -1.1089,1-1|H 3.3232 -1.0301 -1.14,7-1|H 3.1266 -1.8836 0.4104,7-1|H 4.2116 -0.4852 0.2739,7-1|H -2.673 1.3382 -0.2426,2-1|H 3.2079 1.6355 0.0384,0-1|H -4.071 -1.0613 0.3663,3-1|H -4.728 0.3804 0.0028,3-1',
  '1-(2-hydroxyethoxy)ethanol|C4H10O3|15357219|3d|17|16|O -0.2982 0.555 -0.0939|O -1.6938 -1.3547 -0.2387|O 3.2378 -0.2614 0.083|C -1.5121 -0.0637 0.3352,0-1,1-1|C 0.8487 -0.22 0.2293,0-1|C 2.0887 0.5042 -0.2584,2-1,4-1|C -2.671 0.8406 -0.0565,3-1|H -1.49 -0.1761 1.425,3-1|H 0.9063 -0.3734 1.3136,4-1|H 0.7962 -1.2075 -0.2439,4-1|H 2.1661 1.4943 0.203,5-1|H 2.056 0.6408 -1.3444,5-1|H -2.5665 1.829 0.4018,6-1|H -2.6986 0.987 -1.1422,6-1|H -3.6285 0.402 0.2413,6-1|H -2.1073 -1.2445 -1.1113,1-1|H 4.0125 0.2281 -0.2422,2-1',
  '1-(2-hydroxyethoxy)ethenol|C4H8O3|168712|3d|15|14|O -0.3046 0.6409 0.0057|O 3.2004 -0.3228 0.0063|O -1.611 -1.3833 -0.0046|C 0.8077 -0.2472 0.0047,0-1|C 2.0887 0.5643 -0.0131,1-1,3-1|C -1.535 0 2.0E-4,0-1,2-1|C -2.6461 0.748 7.0E-4,5-2|H 0.7882 -0.883 0.8993,3-1|H 0.78 -0.8996 -0.8777,3-1|H 2.1482 1.237 0.8488,4-1|H 2.1461 1.1826 -0.9147,4-1|H 3.1517 -0.8356 0.8311,1-1|H -2.5892 1.8316 0.0049,6-1|H -3.6327 0.2974 -0.0030,6-1|H -2.5497 -1.6381 -0.0076,2-1',
  '1-(2-hydroxyethyl)-1-methyl-guanidine|C4H11N3O|83440|3d|19|18|O -1.8308 -1.0796 0.7506|N 0.2158 0.6433 -0.2204|N 2.3126 -0.1488 0.5219|N 0.8902 -1.6435 -0.5192|C -1.0877 0.5156 -0.8695,1-1|C -2.1619 0.1644 0.1475,0-1,4-1|C 0.5482 1.9744 0.2837,1-1|C 1.1136 -0.4257 -0.0947,1-1,2-1,3-2|H -1.0388 -0.2641 -1.6391,4-1|H -1.354 1.4437 -1.3889,4-1|H -3.1353 0.0681 -0.3427,5-1|H -2.2304 0.9242 0.9325,5-1|H -0.2756 2.6824 0.1396,6-1|H 1.4196 2.3783 -0.2418,6-1|H 0.7519 1.9407 1.3592,6-1|H 2.562 0.7709 0.8647,2-1|H 3.0101 -0.8749 0.6475,2-1|H -2.5338 -1.2818 1.3911,0-1|H 1.7079 -2.2234 -0.3015,3-1',
  '1-(2-hydroxyethyl)-1-methyl-urea|C4H10N2O2|13415147|3d|18|17|O 3.1692 -0.3885 -0.0824|O -2.5421 -0.1357 -0.3778|N -0.3949 0.554 0.1969|N -1.0191 -1.7172 0.2037|C 0.9514 0.1891 0.6294,2-1|C 1.8656 -0.0724 -0.5536,0-1,4-1|C -0.6356 1.9767 -0.0034,2-1|C -1.3945 -0.406 -0.0128,1-2,2-1,3-1|H 0.9399 -0.6653 1.3133,4-1|H 1.3547 1.0126 1.2332,4-1|H 1.9376 0.7994 -1.2119,5-1|H 1.5081 -0.9142 -1.1545,5-1|H 0.0681 2.3593 -0.7477,6-1|H -0.489 2.4979 0.947,6-1|H -1.6555 2.157 -0.3526,6-1|H 3.4918 0.377 0.4231,0-1|H -0.0735 -2.0237 0.3933,3-1|H -1.6986 -2.462 0.0848,3-1',
  '1-(2-hydroxyethyl)-1-nitroso-urea|C3H7N3O3|83695|3d|16|15|O -1.1903 -1.9317 0.763|O 1.4435 -1.4974 -0.4959|O -1.0656 2.3225 0.0612|N 0.1155 0.3908 -0.2516|N 0.0347 1.7924 0.2501,2-2,3-1|N 2.3451 0.3283 0.5132|C -1.0589 -0.1915 -0.8874,3-1|C -1.9265 -0.8787 0.1534,0-1,6-1|C 1.3024 -0.3347 -0.106,1-2,3-1,5-1|H -0.7154 -0.9349 -1.6165,6-1|H -1.6199 0.5691 -1.4399,6-1|H -2.8147 -1.308 -0.3203,7-1|H -2.2448 -0.181 0.9346,7-1|H -1.7784 -2.3507 1.4143,0-1|H 2.2853 1.2812 0.8528,5-1|H 3.2363 -0.1368 0.6525,5-1',
  '1-(2-hydroxyethyl)-2-methyl-guanidine|C4H11N3O|533843|3d|19|18|O 3.0794 0.4491 -0.6447|N 0.3696 0.3415 0.2116|N -1.6713 -0.78 -0.1131|N -1.5308 1.5975 0.1561|C 1.2155 -0.8275 0.1712,1-1|C 2.6644 -0.4286 0.3943,0-1,4-1|C -1.0082 0.3235 0.0718,1-1,2-2,3-1|C -3.1184 -0.6755 -0.2472,2-1|H 1.1129 -1.3079 -0.8083,4-1|H 0.9081 -1.5409 0.9431,4-1|H 3.3084 -1.3133 0.3796,5-1|H 2.7891 0.0858 1.353,5-1|H 0.8269 1.2398 0.3432,1-1|H -0.9305 2.4017 0.3034,3-1|H -2.5248 1.78 0.0763,3-1|H 4.0085 0.6774 -0.4706,0-1|H -3.5768 -0.2625 0.6573,7-1|H -3.5343 -1.6769 -0.3964,7-1|H -3.3986 -0.0722 -1.1169,7-1',
  '1-(2-hydroxyethyl)-3-methyl-urea|C4H10N2O2|13415148|3d|18|17|O 2.773 1.078 0.432|O -0.992 -1.319 0.5064|N 0.2975 0.1789 -0.7088|N -1.8895 0.6937 -0.2244|C 1.5094 -0.6064 -0.7188,2-1|C 2.3888 -0.2901 0.477,0-1,4-1|C -0.873 -0.2478 -0.0868,1-2,2-1,3-1|C -3.2141 0.5128 0.3233,3-1|H 2.0304 -0.3595 -1.6497,4-1|H 1.2532 -1.6706 -0.7304,4-1|H 3.2972 -0.8991 0.456,5-1|H 1.87 -0.4735 1.4235,5-1|H 0.3041 1.084 -1.1689,2-1|H -1.7057 1.5327 -0.7657,3-1|H -3.8663 0.1464 -0.4732,7-1|H -3.5763 1.4812 0.6761,7-1|H -3.2008 -0.2046 1.1474,7-1|H 1.9593 1.6101 0.4549,0-1',
  '1-(2-hydroxyethyl)-3-methylol-urea|C4H10N2O3|5091727|3d|19|18|O -3.2557 1.0618 -0.3073|O 3.6026 -0.0987 0.3726|O 0.5388 -1.2767 -0.6417|N -0.7139 0.1644 0.6791|N 1.4381 0.7291 0.1014|C -1.9155 -0.6357 0.7323,3-1|C -2.8599 -0.3 -0.4074,0-1,5-1|C 0.4303 -0.2257 -0.0115,2-2,3-1,4-1|C 2.7351 0.5816 -0.5176,1-1,4-1|H -2.3893 -0.4194 1.6955,5-1|H -1.6464 -1.6963 0.702,5-1|H -0.7085 1.0566 1.1638,3-1|H -3.7594 -0.9202 -0.3547,6-1|H -2.3894 -0.4532 -1.384,6-1|H 1.2675 1.5538 0.6682,4-1|H 2.654 0.0084 -1.445,8-1|H 3.1374 1.5759 -0.7284,8-1|H -2.45 1.604 -0.359,0-1|H 3.525 0.346 1.2335,1-1',
  '1-(2-hydroxyethyl)-3-nitro-urea|C3H7N3O4|21128722|3d|17|16|O -3.3976 -1.1375 0.7014|O 0.1609 1.493 0.1641|O 2.6825 0.8978 0.5489|O 3.2817 -1.1706 -0.0106|N -1.0566 -0.2688 -0.7141|N 1.178 -0.5669 -0.2946|N 2.4853 -0.2397 0.1194,2-1,3-2,5-1|C -2.3257 0.418 -0.7784,4-1|C -3.1201 0.2427 0.5028,0-1,7-1|C 0.1117 0.3321 -0.239,1-2,4-1,5-1|H -2.869 -0.0144 -1.625,7-1|H -2.1539 1.4809 -0.976,7-1|H -4.0703 0.7815 0.437,8-1|H -2.561 0.6111 1.369,8-1|H -1.0161 -1.237 -1.0174,4-1|H 1.0567 -1.5124 -0.642,5-1|H -3.9101 -1.2097 1.5245,0-1',
  '1-(2-hydroxyethyl)-3-nitroso-urea|C3H7N3O3|10261133|3d|16|15|O 3.0765 -1.3068 -0.4205|O -0.3769 1.504 -0.5193|O -3.6474 -0.817 -0.0499|N 0.7349 -0.106 0.7239|N -1.4999 -0.3675 0.2705|N -2.7752 0.02 -0.3025,2-2,4-1|C 2.0259 0.5387 0.697,3-1|C 2.8464 0.0939 -0.4999,0-1,6-1|C -0.3843 0.4406 0.1007,1-2,3-1,4-1|H 2.5303 0.2592 1.6278,6-1|H 1.892 1.6252 0.683,6-1|H 3.8173 0.5978 -0.507,7-1|H 2.3372 0.3085 -1.445,7-1|H 0.6411 -0.9931 1.209,3-1|H -1.4798 -1.2403 0.7862,4-1|H 2.2084 -1.7451 -0.4183,0-1',
  '1-(2-hydroxyethylamino)ethanol|C4H11NO2|17824530|3d|18|17|O 1.7544 -1.3445 0.2384|O -3.2797 -0.2674 -0.1139|N 0.2961 0.5661 0.1375|C 1.5311 -0.0588 -0.3355,0-1,2-1|C -0.8802 -0.2191 -0.2102,2-1|C -2.1372 0.4911 0.2625,1-1,4-1|C 2.7154 0.8326 0.0211,3-1|H 1.4921 -0.1756 -1.4249,3-1|H -0.8431 -1.218 0.2413,4-1|H -0.9409 -0.3664 -1.2956,4-1|H 0.3417 0.6893 1.1486,2-1|H -2.2216 1.4843 -0.1917,5-1|H -2.1413 0.6009 1.3524,5-1|H 2.826 0.929 1.1074,6-1|H 2.6104 1.8329 -0.4117,6-1|H 3.6489 0.3945 -0.3495,6-1|H 2.5785 -1.6961 -0.1395,0-1|H -4.0608 0.2167 0.2041,1-1',
  '1-(2-hydroxypropyl)-1-nitroso-urea|C4H9N3O3|114735|3d|19|18|O -1.5117 1.2981 0.8826|O 1.0588 1.9443 -0.4957|O 0.3269 -2.564 0.085|N 0.6143 -0.3191 -0.2347|N 1.1336 -1.6385 0.2264,2-2,3-1|N 2.6783 0.6272 0.4027|C -1.7819 0.0246 0.2975,0-1|C -0.7335 -0.2525 -0.7828,3-1,6-1|C -3.2046 0.0595 -0.2458,6-1|C 1.4197 0.8203 -0.1351,1-2,3-1,5-1|H -1.7102 -0.7272 1.0916,6-1|H -0.752 0.5663 -1.5133,7-1|H -0.963 -1.1698 -1.3362,7-1|H -3.4743 -0.8955 -0.7066,8-1|H -3.3191 0.8543 -0.9912,8-1|H -3.919 0.2735 0.5564,8-1|H -2.1575 1.4372 1.5961,0-1|H 3.0266 -0.2718 0.7151,5-1|H 3.3164 1.4097 0.5051,5-1',
  '1-(2-ketoethyl)-1-methyl-guanidine|C4H9N3O|21254832|3d|17|16|O -1.9406 -0.3798 1.1512|N 0.1619 0.5442 -0.3291|N 1.1292 -1.6096 -0.3562|N 2.3194 0.1066 0.6338|C -1.0181 0.0656 -1.0469,1-1|C 0.1679 1.9662 0.0092,1-1|C 1.2395 -0.2867 0.0075,1-1,2-1,3-2|C -2.0593 -0.4064 -0.0694,0-2,4-1|H -1.4652 0.8773 -1.6333,4-1|H -0.7939 -0.7301 -1.7625,4-1|H -0.8292 2.4117 -0.0729,5-1|H 0.8418 2.5058 -0.6635,5-1|H 0.5056 2.1159 1.0401,5-1|H -2.9869 -0.7899 -0.5286,7-1|H 1.8812 -2.2613 -0.157,2-1|H 0.2751 -2.0216 -0.7099,2-1|H 2.9429 -0.6991 0.7531,3-1',
  '1-(2-ketoethyl)-1-methyl-urea|C4H8N2O2|21809327|3d|16|15|O -2.4852 -0.1336 -0.4677|O 3.0266 -0.4191 -0.2684|N -0.3726 0.5602 0.2193|N -1.0116 -1.7067 0.2484|C 0.9421 0.2001 0.7434,2-1|C -0.5907 1.9782 -0.0333,2-1|C -1.364 -0.3999 -0.0257,0-2,2-1,3-1|C 1.8554 -0.0792 -0.416,1-2,4-1|H 0.9056 -0.6593 1.4145,4-1|H 1.3416 1.0518 1.3045,4-1|H -0.5059 2.5229 0.9114,5-1|H -1.5834 2.1538 -0.4558,5-1|H 0.1649 2.3383 -0.7372,5-1|H 1.4395 0.0533 -1.4296,7-1|H -0.0784 -2.0159 0.4882,3-1|H -1.6893 -2.4499 0.1106,3-1',
  '1-(2-methoxyethyl)-1-nitroso-urea|C4H9N3O3|130063|3d|19|18|O -2.0239 -0.3105 0.1385|O 0.2664 -2.0445 -0.6561|O 1.4125 2.3218 0.2487|N 0.7842 0.1816 -0.25|N 1.6717 1.1349 0.4751,2-2,3-1|N 1.9829 -1.5804 0.7592|C -0.2565 0.7186 -1.1167,3-1|C -1.5549 0.9351 -0.361,0-1,6-1|C 0.9615 -1.1964 -0.0892,1-2,3-1,5-1|C -3.244 -0.1602 0.8513,0-1|H -0.4311 -0.0093 -1.9184,6-1|H 0.0827 1.6427 -1.5963,6-1|H -2.3034 1.3602 -1.0394,7-1|H -1.4023 1.6298 0.4733,7-1|H -4.025 0.2373 0.1961,9-1|H -3.1052 0.4971 1.7152,9-1|H -3.5567 -1.1448 1.2092,9-1|H 2.5836 -0.9285 1.2503,5-1|H 2.1691 -2.5645 0.9231,5-1',
  '1-(2-nitroethenylideneamino)vinylamine|C4H5N3O2|20233662|3d|14|13|O 1.2905 -1.2642 -0.2422|O 3.1914 -0.1576 -0.1282|N -1.2269 1.1085 0.2283|N -1.7747 -1.2059 0.8788|N 1.9534 -0.2259 -0.0971,0-1,1-2|C -1.8838 -0.1016 0.0552,2-1,3-1|C 1.2383 0.9796 0.1226,4-1|C -2.7326 -0.1641 -0.9929,5-2|C -0.0555 1.0312 0.1755,2-2,6-2|H 1.8843 1.8402 0.2399,6-1|H -2.3094 -2.0437 0.6867,3-1|H -1.1675 -1.1564 1.687,3-1|H -3.3076 -1.06 -1.2059,7-1|H -2.8699 0.6804 -1.6618,7-1',
  '1-(3-hydroxypropyl)-1-nitroso-urea|C4H9N3O3|123019|3d|19|18|O 3.8726 0.4189 0.6588|O -1.3501 2.0508 -0.2758|O -0.5684 -2.4807 -0.0497|N -0.8648 -0.22 -0.204|N -1.3732 -1.5746 0.1923,2-2,3-1|N -2.9216 0.6594 0.5953|C 1.5353 0.1035 0.2412|C 0.4399 -0.1046 -0.7963,3-1,6-1|C 2.919 0.2464 -0.3811,0-1,6-1|C -1.6886 0.901 0.0193,1-2,3-1,5-1|H 1.3188 0.9926 0.8477,6-1|H 1.5459 -0.7317 0.9533,6-1|H 0.433 0.7587 -1.4735,7-1|H 0.652 -0.977 -1.4252,7-1|H 3.1837 -0.6492 -0.9519,8-1|H 2.961 1.1176 -1.0423,8-1|H 4.7434 0.507 0.235,0-1|H -3.2507 -0.2625 0.8577,5-1|H -3.5591 1.427 0.7805,5-1',
  '1-(N\',N\'-dimethylhydrazino)ethylamine|C4H13N3|22460097|3d|20|19|N 0.0234 0.0466 -0.6285|N 1.1858 -0.16 0.2094,0-1|N -2.2378 0.7845 -0.5891|C -1.1744 0.1688 0.2063,0-1,2-1|C -1.6644 -1.199 0.6853,3-1|C 1.6444 1.1257 0.7405,1-1|C 2.223 -0.7666 -0.6239,1-1|H -1.019 0.8144 1.0766,3-1|H 0.1424 0.896 -1.18,0-1|H -2.5833 -1.1016 1.2749,4-1|H -1.8762 -1.8702 -0.1555,4-1|H -0.9187 -1.6852 1.3238,4-1|H 0.9185 1.5778 1.4233,5-1|H 1.8702 1.8515 -0.0505,5-1|H 2.5573 0.9813 1.3307,5-1|H 1.8868 -1.7341 -1.0154,6-1|H 3.1221 -0.9657 -0.0298,6-1|H 2.5069 -0.1325 -1.4727,6-1|H -1.953 1.725 -0.8586,2-1|H -3.0762 0.892 -0.0194,2-1',
  '1-(N\'-ethylhydrazino)ethane-1,1-diol|C4H12N2O2|21617573|3d|20|19|O -1.457 -0.9356 1.0976|O -1.4309 -0.7559 -1.2167|N -0.0633 0.7148 0.0304|N 1.0444 -0.2009 -0.0107,2-1|C -1.3368 -0.019 0.0082,0-1,1-1,2-1|C 2.2751 0.577 0.0327,3-1|C -2.5282 0.9451 0.0659,4-1|C 3.4967 -0.3256 -0.0073,5-1|H -0.0186 1.2567 0.8937,2-1|H 2.3228 1.2717 -0.8154,5-1|H 2.3187 1.1722 0.9534,5-1|H -3.4793 0.4013 0.0193,6-1|H -2.5156 1.6422 -0.7794,6-1|H -2.5298 1.5167 1.0005,6-1|H 1.0092 -0.7304 -0.8817,3-1|H 3.5061 -1.0156 0.8431,7-1|H 3.5221 -0.9168 -0.9289,7-1|H 4.4118 0.2738 0.0342,7-1|H -2.4003 -1.0797 1.2807,0-1|H -2.37 -0.8719 -1.4374,1-1',
  '1-(N\'-hydroxyhydrazino)ethenol|C2H6N2O2|21344718|3d|12|11|O 1.2443 1.3092 -0.0567|O -2.6209 -0.2656 -0.1|N -0.3072 -0.4738 0.0042|N -1.3595 0.403 0.1508,1-1,2-1|C 1.0043 -0.0586 -0.0112,0-1,2-1|C 2.0391 -0.9141 0.0128,4-2|H -0.4933 -1.4669 0.093,2-1|H -1.4643 0.6356 1.1376,3-1|H 3.0655 -0.5629 -0.0013,5-1|H 1.8805 -1.9873 0.0471,5-1|H 2.2062 1.4531 -0.0636,0-1|H -2.9787 0.3221 -0.7865,1-1',
  '1-(N\'-methylhydrazino)ethanol|C3H10N2O|21912481|3d|16|15|O 1.2337 1.3096 0.2185|N -0.3074 -0.5376 0.1244|N -1.3654 0.3459 -0.2752,1-1|C 0.9672 0.0199 -0.3303,0-1,1-1|C 2.0991 -0.9134 0.0851,3-1|C -2.6271 -0.2244 0.1774,2-1|H 0.9663 0.1146 -1.4234,3-1|H -0.4456 -1.4497 -0.3115,1-1|H 2.1639 -0.9942 1.1763,4-1|H 3.0635 -0.521 -0.2565,4-1|H 1.9697 -1.9165 -0.3343,4-1|H -1.2319 1.2509 0.1763,2-1|H -2.8222 -1.1932 -0.2957,5-1|H -3.4476 0.4448 -0.1004,5-1|H -2.6505 -0.3473 1.2661,5-1|H 2.0835 1.6135 -0.1437,0-1',
  '1-(allylamino)-3-hydroxy-urea|C4H9N3O2|23526159|3d|18|17|O 1.6203 1.3463 -0.0169|O 3.8511 -0.1263 0.3008|N -0.8135 0.1216 -0.5345|N 0.367 -0.5785 -0.3529,2-1|N 2.6144 -0.7351 0.0475,1-1|C -1.8033 -0.297 0.4485,2-1|C -3.116 0.3928 0.2378,5-1|C 1.5409 0.1205 -0.0975,0-2,3-1,4-1|C -4.2608 -0.2443 -0.0327,6-2|H -1.9381 -1.386 0.4113,5-1|H -1.4506 -0.0503 1.4577,5-1|H -1.1438 -0.1137 -1.4706,2-1|H 0.3558 -1.5897 -0.4397,3-1|H -3.1322 1.477 0.3194,6-1|H 2.556 -1.739 0.1702,4-1|H -5.1803 0.314 -0.1708,8-1|H -4.3028 -1.3242 -0.1215,8-1|H 4.212 -0.0889 -0.6012,1-1',
  '1-(aminomethoxy)propylamine|C4H12N2O|22751784|3d|19|18|O 0.5082 0.1522 -0.2982|N -0.6253 -1.9556 -0.091|N 2.8315 0.6571 -0.2142|C -0.6054 -0.5399 0.2801,0-1,1-1|C -1.8932 0.1316 -0.2198,3-1|C -1.9437 1.6137 0.1317,4-1|C 1.7279 -0.059 0.4113,0-1,2-1|H -0.5677 -0.4504 1.3731,3-1|H -2.7706 -0.3676 0.2092,4-1|H -1.9628 0.0416 -1.3113,4-1|H -1.8637 1.7618 1.2133,5-1|H -1.1355 2.1694 -0.3537,5-1|H -2.8928 2.0464 -0.2005,5-1|H -1.4492 -2.4027 0.3096,1-1|H 0.1791 -2.4276 0.3184,1-1|H 1.613 0.2912 1.443,6-1|H 1.971 -1.1258 0.4255,6-1|H 3.676 0.5298 0.342,2-1|H 2.6309 1.6561 -0.2037,2-1',
  '1-(azidomethoxy)-2-methoxy-ethane|C4H9N3O2|11205764|3d|18|17|O 0.2908 0.899 0.7074|O -2.9178 -0.266 -0.537|N 2.2678 0.3986 -0.7224|N 2.6274 -0.652 -0.1594,2-2|N 2.9543 -1.6127 0.3613,3-2|C -0.6795 0.539 -0.2668,0-1|C -1.9396 0.0749 0.4379,1-1,5-1|C 1.513 1.3494 0.1103,0-1,2-1|C -4.1164 -0.7302 0.0685,1-1|H -0.9055 1.3989 -0.9088,5-1|H -0.3024 -0.265 -0.9095,5-1|H -2.3191 0.8712 1.0896,6-1|H -1.7152 -0.7934 1.0693,6-1|H 1.2961 2.2401 -0.4912,7-1|H 2.1572 1.6878 0.9306,7-1|H -4.5514 0.0474 0.7037,8-1|H -3.9247 -1.6336 0.6556,8-1|H -4.8301 -0.9737 -0.7231,8-1',
  '1-(azidomethyl)propylamine|C4H10N4|23527382|3d|18|17|N 1.9102 1.5889 0.1033|N -1.2367 -0.3733 -0.3148|N -2.4455 -0.2542 -0.049,1-2|N -3.556 -0.1532 0.1908,2-2|C 1.0711 0.4582 -0.3032,0-1|C 1.5977 -0.8454 0.3252,4-1|C -0.3796 0.7383 0.1077,1-1,4-1|C 3.0389 -1.1593 -0.0599,5-1|H 1.1165 0.3659 -1.3957,4-1|H 0.9742 -1.6879 0.0032,5-1|H 1.5236 -0.798 1.419,5-1|H -0.4497 0.8666 1.196,6-1|H -0.728 1.6681 -0.3608,6-1|H 3.7417 -0.4422 0.3746,7-1|H 3.1651 -1.1585 -1.1472,7-1|H 3.3154 -2.1519 0.3108,7-1|H 1.5345 2.4519 -0.2883,0-1|H 2.8442 1.4875 -0.2906,0-1',
  '1-(bromomethyl)vinylamine|C3H6BrN|23586219|3d|11|10|Br 2.1876 0.0246 0.4255|N -0.7266 1.3602 -0.0488|C -0.5923 -0.0015 -0.0736,1-1|C 0.6768 -0.542 -0.6652,0-1,2-1|C -1.5455 -0.8414 0.3621,2-2|H 0.7125 -1.6349 -0.6926,3-1|H 0.8479 -0.1552 -1.6741,3-1|H -1.5693 1.7797 0.3237,1-1|H 0.0185 1.9454 -0.4054,1-1|H -2.476 -0.4673 0.7772,4-1|H -1.419 -1.918 0.3159,4-1',
  '1-(carboxyamino)ethylcarbamic acid|C4H8N2O4|17879215|3d|18|17|O 3.3208 1.0905 -0.119|O -3.321 1.0888 -0.1185|O 2.5952 -0.7112 1.0501|O -2.5897 -0.7065 1.0567|N 1.1965 0.4172 -0.4284|N -1.1974 0.4161 -0.4336|C -6.0E-4 -0.3919 -0.2553,4-1,5-1|C -0.0054 -1.564 -1.2307,6-1|C 2.377 0.1806 0.2392,0-1,2-2,4-1|C -2.3754 0.1804 0.2395,1-1,3-2,5-1|H -0.0016 -0.7882 0.767,6-1|H -0.0056 -1.213 -2.2691,7-1|H 0.8801 -2.1935 -1.0929,7-1|H -0.8935 -2.1896 -1.0906,7-1|H 1.1611 1.188 -1.088,4-1|H -1.164 1.1834 -1.0974,5-1|H 4.1706 0.938 0.3469,0-1|H -4.1686 0.9383 0.3519,1-1',
  '1-(chloroamino)acetone|C3H6ClNO|3018164|3d|12|11|Cl 2.9473 0.2566 0.0241|O -1.2396 -1.2703 0.0082|N 1.3225 -0.4264 -0.0196,0-1|C 0.2938 0.6033 -0.025,2-1|C -1.0725 -0.0512 -1.0E-4,1-2,3-1|C -2.2515 0.8879 0.0123,4-1|H 0.3661 1.2209 -0.9264,3-1|H 0.3798 1.2368 0.8643,3-1|H -2.2093 1.517 0.9049,5-1|H -2.2357 1.5075 -0.8877,5-1|H -3.1816 0.313 0.0291,5-1|H 1.215 -1.0193 -0.8421,2-1',
  '1-(chloroamino)ethanol|C2H6ClNO|13797448|3d|11|10|Cl 2.207 -0.0078 0.1138|O -0.5921 -1.3603 -0.1517|N 0.6398 0.6923 -0.2878,0-1|C -0.4764 -0.0224 0.3243,1-1,2-1|C -1.7784 0.6982 0.0014,3-1|H -0.3543 -0.0577 1.4128,3-1|H -1.7693 1.7298 0.368,4-1|H -1.9693 0.7103 -1.0781,4-1|H -2.6251 0.1761 0.4607,4-1|H 0.5115 0.7208 -1.2986,2-1|H 0.2869 -1.7651 -0.0583,1-1',
  '1-(chloromethoxy)-2-nitro-ethane|C3H6ClNO3|14868550|3d|14|13|Cl -3.3741 0.9402 -0.085|O -1.0423 -0.1752 0.2306|O 1.4536 1.3984 0.5146|O 2.4555 0.14 -0.991|N 1.7378 0.2989 0.0108,2-1,3-2|C -0.1274 -1.2438 0.0174,1-1|C 1.2017 -0.9113 0.6615,4-1,5-1|C -2.3048 -0.4472 -0.359,0-1,1-1|H -0.5286 -2.1587 0.4684,5-1|H -0.0052 -1.4116 -1.0598,5-1|H 1.0931 -0.6812 1.7264,6-1|H 1.9323 -1.7156 0.5351,6-1|H -2.2052 -0.5901 -1.4392,7-1|H -2.7632 -1.3279 0.1006,7-1',
  '1-(diaminomethyl)-3-methyl-urea|C3H10N4O|18722023|3d|18|17|O 0.9238 -1.1976 -0.7363|N -0.4064 0.4834 0.1556|N -2.6246 1.0142 -0.4294|N -2.1548 -0.9432 0.854|N 1.8812 0.6246 0.3374|C -1.6893 -0.0768 -0.2182,1-1,2-1,3-1|C 0.8108 -0.1294 -0.1362,0-2,1-1,4-1|C 3.2594 0.2248 0.173,4-1|H -1.5766 -0.6603 -1.1372,5-1|H -0.4014 1.3455 0.6911,1-1|H -2.6995 1.5621 0.4263,2-1|H -2.2502 1.6444 -1.1372,2-1|H -2.2594 -0.3929 1.7051,3-1|H -3.0852 -1.2895 0.6241,3-1|H 1.6867 1.4752 0.8563,4-1|H 3.5746 -0.2982 1.0793,7-1|H 3.8658 1.1234 0.0388,7-1|H 3.372 -0.4354 -0.6905,7-1',
  '1-(diaminomethylene)-2-ethyl-isourea|C4H10N4O|218948|3d|19|18|O 1.1639 -0.2618 0.3485|N -0.9924 0.3447 0.785|N -3.1238 -0.7003 0.4007|N -1.5907 -0.5472 -1.2851|N 0.3739 1.8329 -0.3623|C 2.4554 0.0373 -0.1966,0-1|C 3.3828 -1.1307 0.0632,5-1|C 0.2007 0.6914 0.2156,0-1,1-1,4-2|C -1.8697 -0.2663 0.031,1-2,2-1,3-1|H 2.3727 0.1947 -1.2778,5-1|H 2.8644 0.9314 0.2872,5-1|H 4.3801 -0.9363 -0.3411,6-1|H 3.4681 -1.3235 1.1377,6-1|H 2.9883 -2.0447 -0.393,6-1|H -3.4681 -0.5624 1.3446,2-1|H -3.7381 -1.1675 -0.2571,2-1|H -0.7128 -0.3023 -1.7289,3-1|H -2.2716 -1.0219 -1.8687,3-1|H 1.3167 1.9541 -0.7322,4-1',
  '1-(diaminomethylene)-2-methyl-isourea|C3H8N4O|11040670|3d|16|15|O 1.49 -0.4065 0.7411|N -0.5351 0.6383 0.6159|N -2.7947 -0.1413 0.3547|N -1.1455 -0.8908 -1.0358|N 1.1694 1.3368 -0.8001|C -1.4578 -0.0797 0.0288,1-2,2-1,3-1|C 0.7397 0.5518 0.1306,0-1,1-1,4-2|C 2.5339 -1.0086 -0.0351,0-1|H -3.1721 0.4044 1.1217,2-1|H -3.4393 -0.7303 -0.161,2-1|H -0.2095 -0.9698 -1.4163,3-1|H -1.862 -1.4481 -1.4891,3-1|H 2.2386 -1.1312 -1.0819,7-1|H 2.7345 -1.9989 0.3831,7-1|H 3.4423 -0.4053 0.0447,7-1|H 2.1522 1.1492 -1.0136,4-1',
  '1-(diaminomethylene)-3-ethyl-urea|C4H10N4O|20160516|3d|19|18|O 0.4018 1.0432 -0.865|N 1.4 -0.8615 -0.0451|N -0.8835 -0.7499 -0.1704|N -3.1552 -0.6942 0.3397|N -2.0532 1.3024 0.2973|C 2.7604 -0.4081 -0.2112,1-1|C 3.1782 0.5167 0.9132,5-1|C 0.3042 -0.0878 -0.3907,0-2,1-1,2-1|C -1.9527 -0.0608 0.1322,2-2,3-1,4-1|H 3.4015 -1.2948 -0.2323,5-1|H 2.8493 0.1051 -1.1745,5-1|H 1.2373 -1.7881 0.3371,1-1|H 2.5553 1.4166 0.943,6-1|H 3.0876 0.0181 1.8842,6-1|H 4.2194 0.8279 0.784,6-1|H -3.2375 -1.7018 0.2579,3-1|H -3.9937 -0.1756 0.5771,3-1|H -1.2529 1.9155 0.1883,4-1|H -2.9372 1.7384 0.5363,4-1',
  '1-(diaminomethylene)-3-methyl-urea|C3H8N4O|20160512|3d|16|15|O 0.7961 1.2711 -0.4243|N 1.8317 -0.6999 0.1579|N -0.4224 -0.6865 -0.2439|N -2.7363 -0.8487 -0.0351|N -1.7925 1.1745 0.433|C 0.7291 0.0668 -0.1815,0-2,1-1,2-1|C -1.5694 -0.125 0.0364,2-2,3-1,4-1|C 3.1636 -0.1523 0.2576,1-1|H 1.7011 -1.6953 0.3096,1-1|H 3.5844 -0.0779 -0.7483,7-1|H 3.7726 -0.8246 0.8661,7-1|H 3.1297 0.8404 0.7138,7-1|H -2.7311 -1.8249 -0.3098,3-1|H -3.6341 -0.4296 0.1809,3-1|H -1.0342 1.8384 0.5435,4-1|H -2.7294 1.5098 0.629,4-1',
  '1-(diaminomethylene)-3-methylene-urea|C3H6N4O|20533427|3d|14|13|O -1.1732 -1.2822 0.8018|N 0.5284 -0.6666 -0.5799|N 2.7978 0.1037 -0.3705|N 1.165 0.9317 0.9929|N -1.5528 0.4087 -0.7117|C 1.4617 0.0715 -0.0374,1-2,2-1,3-1|C -0.761 -0.545 -0.093,0-2,1-1,4-1|C -2.4659 0.9783 -0.0023,4-2|H 3.1666 -0.4816 -1.1121,2-1|H 3.4498 0.7126 0.1118,2-1|H 0.232 1.036 1.3747,3-1|H 1.8892 1.5031 1.415,3-1|H -3.1169 1.738 -0.4619,7-1|H -2.6402 0.7555 1.0639,7-1',
  '1-(dihydroxyamino)-2-(2-hydroxyethyl)guanidine|C3H10N4O3|3810496|3d|20|19|O -2.9569 1.6101 -0.4856|O 2.7253 1.0514 -1.0895|O 2.8732 0.6699 1.2114|N -0.7967 -0.0795 0.1675|N 1.5084 -0.6794 -0.1104|N -0.2035 -2.2535 -0.3293|N 1.9797 0.6068 0.0717,1-1,2-1,4-1|C -2.1707 -0.5641 0.1539,3-1|C -3.1066 0.5834 0.4864,0-1,7-1|C 0.1478 -0.9451 -0.076,3-2,4-1,5-1|H -2.4306 -0.9369 -0.8446,7-1|H -2.3256 -1.3514 0.9008,7-1|H -2.8881 1.0073 1.4719,8-1|H -4.1482 0.2492 0.4747,8-1|H 2.1832 -1.4132 -0.2987,4-1|H -1.1537 -2.6018 -0.3466,5-1|H 0.5177 -2.9417 -0.5202,5-1|H -2.0259 1.8907 -0.4723,0-1|H 2.1832 1.8176 -1.3419,1-1|H 2.3831 1.3033 1.7621,2-1',
  '1-(dihydroxyamino)-2-(2-hydroxypropyl)guanidine|C4H12N4O3|3727494|3d|23|22|O -2.7231 1.0405 1.1954|O 2.9827 1.0046 -1.1653|O 2.9733 1.0166 1.1717|N -0.5248 -0.2367 0.0263|N 1.8369 -0.6523 0.0081|N 0.2843 -2.3963 -0.0561|N 2.184 0.6853 0.0018,1-1,2-1,4-1|C -2.9022 0.2566 0.0171,0-1|C -1.8484 -0.8455 0.0028,3-1,7-1|C -2.7674 1.1642 -1.1978,7-1|C 0.5047 -1.0369 -0.0041,3-2,4-1,5-1|H -3.9025 -0.1885 0.0488,7-1|H -1.9939 -1.4616 0.8992,8-1|H -1.9969 -1.4563 -0.896,8-1|H -2.8374 0.5963 -2.1306,9-1|H -3.5646 1.916 -1.1944,9-1|H -1.8242 1.7209 -1.1895,9-1|H -3.4096 1.7294 1.1955,0-1|H 2.5831 -1.3395 -0.0082,4-1|H -0.6292 -2.8322 -0.063,5-1|H 1.0731 -3.0345 -0.0831,5-1|H 2.4014 1.6646 -1.5792,1-1|H 2.3893 1.6814 1.5738,2-1',
  '1-(dihydroxyamino)-2-(2-methoxyethyl)guanidine|C4H12N4O3|3804034|3d|23|22|O 2.8463 0.7885 0.3921|O -2.8131 1.48 1.0686|O -3.0773 1.0676 -1.2166|N 0.3642 -0.4182 -0.1827|N -2.0111 -0.501 0.1373|N -0.6721 -2.3979 0.3933|N -2.1992 0.85 -0.0839,1-1,2-1,4-1|C 1.6027 -1.1854 -0.1657,3-1|C 2.7568 -0.2761 -0.5458,0-1,7-1|C -0.7396 -1.0532 0.099,3-2,4-1,5-1|C 3.9425 1.6458 0.1045,0-1|H 1.7934 -1.5742 0.8423,7-1|H 1.5725 -2.0108 -0.8868,7-1|H 2.5969 0.1374 -1.5488,8-1|H 3.6911 -0.8494 -0.5444,8-1|H -2.824 -1.0669 0.3568,4-1|H 3.9593 2.4448 0.8505,10-1|H 3.8281 2.0958 -0.8864,10-1|H 4.8861 1.0947 0.1622,10-1|H 0.1818 -2.9411 0.4135,5-1|H -1.5206 -2.9092 0.6143,5-1|H -2.1155 2.1197 1.2896,1-1|H -2.4722 1.5637 -1.7932,2-1',
  '1-(dihydroxyamino)-2-(3-hydroxypropyl)guanidine|C4H12N4O3|3708720|3d|23|22|O -4.0908 1.578 0.0209|O 3.1292 1.0358 -1.218|O 2.7992 1.5567 1.0362|N -0.3356 -0.4168 -0.1461|N 2.039 -0.4745 0.184|N 0.7281 -2.3991 0.3675|N 2.2223 0.8654 -0.0998,1-1,2-1,4-1|C -2.7385 -0.316 -0.5461|C -1.5618 -1.2035 -0.1658,3-1,7-1|C -2.9672 0.818 0.4458,0-1,7-1|C 0.7761 -1.0439 0.1215,3-2,4-1,5-1|H -3.6495 -0.9228 -0.6191,7-1|H -2.5817 0.1094 -1.5458,7-1|H -1.7638 -1.6439 0.8185,8-1|H -1.5026 -2.003 -0.9147,8-1|H -3.1718 0.4245 1.4466,9-1|H -2.1024 1.4867 0.4956,9-1|H 2.8567 -1.0314 0.4087,4-1|H -4.2166 2.2893 0.6718,0-1|H -0.1174 -2.9557 0.366,5-1|H 1.5833 -2.9047 0.575,5-1|H 2.5358 1.4971 -1.8343,1-1|H 2.0907 2.1999 1.2068,2-1',
  '1-(dihydroxyamino)-2-methyl-guanidine|C2H8N4O2|3786328|3d|16|15|O 2.3252 -0.1116 1.1813|O 2.3303 -0.2877 -1.1491|N 0.5169 0.6851 -0.0557|N 1.4764 -0.3062 0.0221,0-1,1-1,2-1|N -1.3359 -0.8354 0.0253|N -1.6926 1.4432 -0.0507|C -0.8325 0.3667 -0.0257,2-1,4-2,5-1|C -2.7878 -0.9541 0.0525,4-1|H 0.829 1.6492 -0.105,2-1|H -2.7022 1.3713 -0.0337,5-1|H -1.3207 2.3868 -0.0898,5-1|H -3.2509 -0.5573 -0.8574,7-1|H -3.2225 -0.4921 0.9454,7-1|H -3.0456 -2.0178 0.095,7-1|H 2.1423 -0.9416 1.6527,0-1|H 2.1497 -1.1793 -1.491,1-1',
  '1-(dihydroxyamino)-2-propyl-guanidine|C4H12N4O2|4371766|3d|22|21|O 2.7122 1.1012 -1.0767|O 2.885 0.6682 1.2134|N -0.7843 -0.1032 0.1833|N 1.5257 -0.6672 -0.128|N -0.1683 -2.2574 -0.3691|N 1.9825 0.6203 0.0801,0-1,1-1,3-1|C -3.1198 0.5229 0.506|C -2.1521 -0.6048 0.17,2-1,6-1|C -3.0499 1.671 -0.4909,6-1|C 0.1689 -0.9509 -0.0883,2-2,3-1,4-1|H -4.1415 0.1264 0.5256,6-1|H -2.9039 0.9107 1.5087,6-1|H -2.2874 -1.3911 0.923,7-1|H -2.4189 -1.0003 -0.8181,7-1|H -3.7972 2.431 -0.2411,8-1|H -2.0677 2.1537 -0.4806,8-1|H -3.2515 1.3199 -1.5079,8-1|H 2.208 -1.3878 -0.339,3-1|H -1.1134 -2.6196 -0.3781,4-1|H 0.5598 -2.9311 -0.5841,4-1|H 2.1582 1.866 -1.3067,0-1|H 2.3918 1.2823 1.7829,1-1',
  '1-(dihydroxyamino)-3-ethyl-1-methyl-urea|C4H11N3O3|18471264|3d|21|20|O -1.0851 -1.736 0.0751|O 2.4555 0.8374 1.0942|O 2.1053 1.1401 -1.2091|N 0.8852 -0.517 -0.0413|N -1.1592 0.5513 0.3736|N 1.4677 0.7539 0.0353,1-1,2-1,3-1|C -2.5852 0.6547 0.5822,4-1|C -0.5006 -0.6514 0.1317,0-2,3-1,4-1|C -3.3369 0.6233 -0.7378,6-1|C 1.7533 -1.6563 -0.3038,3-1|H -2.9109 -0.1729 1.2208,6-1|H -2.7749 1.5959 1.1072,6-1|H -0.608 1.4038 0.3948,4-1|H -3.0126 1.4403 -1.3911,8-1|H -3.1659 -0.3174 -1.2712,8-1|H -4.4125 0.7274 -0.5655,8-1|H 2.2685 -1.5089 -1.2573,9-1|H 1.1754 -2.5827 -0.3574,9-1|H 2.4861 -1.7469 0.5031,9-1|H 2.0354 1.516 1.6489,1-1|H 1.567 1.9194 -1.427,2-1',
  '1-(dihydroxymethyl)propyl-oxido-ammonium|C4H11NO3|23287484|3d|19|18|O -1.7338 -1.498 0.3022|O -2.1757 0.6804 -0.4512|O 0.8513 1.7738 0.7637|N 0.5899 1.2905 -0.466,2-1|C 0.1059 -0.1219 -0.4079,3-1|C 1.1297 -0.996 0.3254,4-1|C -1.2725 -0.1529 0.2625,0-1,1-1,4-1|C 2.5051 -0.9758 -0.3287,5-1|H 0.0265 -0.4143 -1.462,4-1|H 1.2287 -0.6923 1.3744,5-1|H 0.7801 -2.0352 0.3347,5-1|H -1.2149 0.2132 1.2935,6-1|H -0.1285 1.8443 -0.9725,3-1|H 1.42 1.3173 -1.0887,3-1|H 2.4403 -1.2337 -1.3905,7-1|H 2.9848 0.0029 -0.236,7-1|H 3.1594 -1.7076 0.1564,7-1|H -1.4908 -1.9277 -0.5352,0-1|H -2.8709 0.9506 0.1722,1-1',
  '1-(dimethoxyamino)-1-methyl-urea|C4H11N3O3|21832443|3d|21|20|O 1.4165 1.1166 0.4809|O 1.5459 -1.2164 0.1728|O -2.8528 -0.2679 0.0593|N -0.5672 -0.1823 0.4666|N 0.7217 -0.0392 -0.0728,0-1,1-1,3-1|N -1.4334 0.0334 -1.6994|C -0.6924 -0.3669 1.9053,3-1|C -1.6975 -0.1482 -0.3545,2-2,3-1,5-1|C 0.9444 2.2739 -0.1951,0-1|C 2.6149 -1.203 -0.7633,1-1|H -0.1408 -1.2624 2.2059,6-1|H -1.7383 -0.4863 2.2004,6-1|H -0.2833 0.5078 2.4192,6-1|H 1.5585 3.123 0.1182,8-1|H -0.0942 2.4893 0.0743,8-1|H 1.0435 2.1633 -1.2801,8-1|H 3.1736 -2.1369 -0.6552,9-1|H 3.298 -0.3711 -0.5651,9-1|H 2.2348 -1.1469 -1.7888,9-1|H -0.4842 0.129 -2.044,5-1|H -2.182 0.074 -2.3826,5-1',
  '1-(dimethoxyamino)ethanol|C4H11NO3|21872056|3d|19|18|O -0.3581 -1.3071 0.417|O -1.1306 0.9133 0.3617|O 1.4743 0.688 1.1148|N -0.3099 -0.0637 -0.3429,0-1,1-1|C 1.0798 0.401 -0.2272,2-1,3-1|C 2.061 -0.6185 -0.7977,4-1|C -1.4954 -2.0375 -0.0216,0-1|C -1.3212 2.0245 -0.504,1-1|H 1.2036 1.3211 -0.8082,4-1|H 2.1068 -1.5282 -0.1887,5-1|H 1.8018 -0.8926 -1.8256,5-1|H 3.0757 -0.204 -0.803,5-1|H 2.3864 1.024 1.0887,2-1|H -1.5148 -2.992 0.5117,6-1|H -1.4325 -2.243 -1.0953,6-1|H -2.4187 -1.4958 0.2077,6-1|H -2.2172 2.5571 -0.1714,7-1|H -1.4809 1.7153 -1.543,7-1|H -0.479 2.7189 -0.4339,7-1',
  '1-(dimethylamino)-1-hydroxy-guanidine|C3H10N4O|19800960|3d|18|17|O -0.0416 1.7036 0.0289|N -1.1566 -0.46 -0.0114|N 0.0037 0.3181 -0.0050,0-1,1-1|N 2.3274 0.6121 0.0013|N 1.4637 -1.5499 -0.0147|C -1.9422 -0.1514 -1.2032,1-1|C -1.9171 -0.2151 1.211,1-1|C 1.2626 -0.2573 -0.0069,2-1,3-1,4-2|H -1.3496 -0.3176 -2.1104,5-1|H -2.3201 0.8769 -1.2242,5-1|H -2.8047 -0.8246 -1.2667,5-1|H -2.294 0.8104 1.2938,6-1|H -1.3056 -0.4281 2.0957,6-1|H -2.7783 -0.8914 1.2571,6-1|H -0.9914 1.8953 0.0501,0-1|H 3.285 0.2779 0.0010,3-1|H 2.1849 1.6162 0.0073,3-1|H 2.4749 -1.7235 -0.0139,4-1',
  '1-(dimethylamino)-2-methyl-guanidine|C4H12N4|22408643|3d|20|19|N -1.4393 0.3377 0.0053|N -0.5083 -0.6966 -0.0108,0-1|N 1.2874 0.8364 0.0060|N 1.6041 -1.5368 -0.0121|C -2.2598 0.1909 1.2057,0-1|C -2.2575 0.2305 -1.2008,0-1|C 0.8415 -0.386 -0.0049,1-1,2-2,3-1|C 2.732 1.0238 0.0116,2-1|H -0.8348 -1.6579 -0.0222,1-1|H -1.6411 0.273 2.107,4-1|H -2.7888 -0.7693 1.2398,4-1|H -3.0032 0.9941 1.26,4-1|H -1.6372 0.3423 -2.0978,5-1|H -3.001 1.0349 -1.2299,5-1|H -2.7863 -0.7281 -1.2675,5-1|H 2.6176 -1.5145 -0.0096,3-1|H 1.1678 -2.4524 -0.0208,3-1|H 3.195 0.6037 -0.8874,7-1|H 3.1901 0.589 0.9061,7-1|H 2.9507 2.0962 0.021,7-1',
  '1-(dimethylamino)-3-hydroxy-urea|C3H9N3O2|22717711|3d|17|16|O -0.9182 0.4367 -1.2896|O -3.1432 -0.0447 0.1471|N 1.5946 0.0562 -0.1752|N 0.4089 -0.1821 0.5117,2-1|N -1.8705 -0.2418 0.6993,1-1|C 2.3798 -1.1739 -0.255,2-1|C 2.3534 1.1121 0.4923,2-1|C -0.8047 0.0376 -0.1306,0-2,3-1,4-1|H 0.4532 -0.5093 1.4718,3-1|H 1.8168 -1.9548 -0.7793,5-1|H 2.6546 -1.557 0.735,5-1|H 3.2984 -1.0077 -0.8286,5-1|H 1.7708 2.0399 0.5261,6-1|H 3.2716 1.3356 -0.0622,6-1|H 2.6262 0.8423 1.5195,6-1|H -1.8175 -0.7392 1.5803,4-1|H -3.3351 0.851 0.473,1-1',
  '1-(dimethylamino)-3-methoxy-urea|C4H11N3O2|23526171|3d|20|19|O 2.674 -0.2687 0.014|O 0.2993 -1.5303 0.0818|N -2.0746 -0.0945 0.0092|N -0.8185 0.5019 -0.0208,2-1|N 1.4692 0.4565 -0.0223,0-1|C -2.8192 0.3718 1.1772,2-1|C -2.8001 0.2107 -1.2222,2-1|C 0.3162 -0.301 0.0197,1-2,3-1,4-1|C 3.7538 0.6537 -0.0365,0-1|H -0.7551 1.5138 -0.0737,3-1|H -2.2839 0.1181 2.0994,5-1|H -3.796 -0.1214 1.233,5-1|H -2.9794 1.4565 1.1626,5-1|H -3.7767 -0.286 -1.2268,6-1|H -2.2509 -0.164 -2.0937,6-1|H -2.9588 1.2873 -1.3555,6-1|H 1.5064 1.4683 -0.0741,4-1|H 4.6895 0.0887 -0.0085,8-1|H 3.7269 1.3248 0.8281,8-1|H 3.7237 1.2303 -0.9667,8-1',
  '1-(dimethylamino)-3-methyl-urea|C4H11N3O|11819071|3d|19|18|O -0.8728 -0.9621 1.023|N 1.6139 -0.1133 0.1274|N 0.4127 0.3669 -0.3836,1-1|N -1.8783 0.4725 -0.4996|C 2.389 0.9876 0.6956,1-1|C 2.3691 -0.7882 -0.9262,1-1|C -0.7861 -0.1195 0.1301,0-2,2-1,3-1|C -3.2475 0.156 -0.1668,3-1|H 0.4366 1.0618 -1.1234,2-1|H 1.8291 1.4741 1.5027,4-1|H 2.6407 1.7487 -0.0524,4-1|H 3.3201 0.6153 1.137,4-1|H 2.6193 -0.1152 -1.7549,5-1|H 1.7946 -1.6295 -1.3309,5-1|H 3.3 -1.205 -0.5259,5-1|H -1.7064 1.1883 -1.1989,3-1|H -3.8458 0.2094 -1.0793,7-1|H -3.606 0.8986 0.5504,7-1|H -3.3203 -0.8427 0.2706,7-1',
  '1-(dimethylamino)ethane-1,1-diol|C4H11NO2|19864137|3d|18|17|O -1.2649 -1.2343 -0.4412|O -0.7111 0.0415 1.43|N 0.8288 0.0158 -0.4195|C -0.5921 -0.0501 6.0E-4,0-1,1-1,2-1|C -1.3766 1.1386 -0.5786,3-1|C 1.4974 1.2401 0.0299,2-1|C 1.6185 -1.1516 -0.0213,2-1|H -2.4495 1.0372 -0.3705,4-1|H -1.2746 1.187 -1.6687,4-1|H -1.0801 2.0975 -0.1417,4-1|H 1.0577 2.1346 -0.4204,5-1|H 2.5454 1.2428 -0.2941,5-1|H 1.4868 1.3485 1.1199,5-1|H 1.1803 -2.0724 -0.4208,6-1|H 1.6893 -1.2473 1.0679,6-1|H 2.6336 -1.0917 -0.4298,6-1|H -2.2171 -1.0541 -0.5064,0-1|H -1.5671 0.4476 1.6457,1-1',
  '1-(dimethylamino)ethanol|C4H11NO|10313070|3d|17|16|O 0.8479 1.1157 -0.8201|N -0.6793 -0.3018 0.3894|C 0.6491 0.3408 0.3693,0-1,1-1|C 1.8046 -0.661 0.4161,2-1|C -0.8785 -1.202 -0.7501,1-1|C -1.7439 0.7084 0.3954,1-1|H 0.7368 1.0125 1.2317,2-1|H 1.6922 -1.3613 1.2498,3-1|H 2.7537 -0.1287 0.5493,3-1|H 1.9042 -1.2242 -0.5179,3-1|H -1.8807 -1.6455 -0.7127,4-1|H -0.1829 -2.0464 -0.7183,4-1|H -0.7722 -0.6945 -1.7154,4-1|H -1.6309 1.3799 1.2539,5-1|H -2.7241 0.2301 0.5024,5-1|H -1.7558 1.3139 -0.518,5-1|H 1.7054 1.5667 -0.7364,0-1',
  '1-(dimethylamino)ethenol|C4H9NO|637926|3d|15|14|O 1.3525 -1.2163 -0.0284|N -0.6744 0.0175 -0.0354|C -1.4468 1.259 -0.0179,1-1|C -1.4527 -1.2176 0.0468,1-1|C 0.7259 0.0279 -0.0056,0-1,1-1|C 1.4956 1.1295 0.0405,4-2|H -2.5246 1.0757 -0.0855,2-1|H -1.1752 1.8948 -0.8676,2-1|H -1.2681 1.8082 0.9128,2-1|H -1.5131 -1.5524 1.0873,3-1|H -0.9978 -2.0136 -0.5524,3-1|H -2.4718 -1.0835 -0.3315,3-1|H 2.5787 1.058 0.0606,5-1|H 1.0782 2.13 0.0611,5-1|H 2.3153 -1.0809 -0.0047,0-1',
  '1-(dimethylolamino)ethanol|C4H11NO3|20536855|3d|19|18|O 1.7562 1.4646 0.2838|O -2.3079 1.1733 -0.3309|O -0.975 -1.9112 0.7003|N -0.1324 0.1194 -0.3575|C 1.199 0.142 0.2832,0-1,3-1|C -1.0732 0.9927 0.3614,1-1,3-1|C -0.6915 -1.2311 -0.5191,2-1,3-1|C 2.2248 -0.7498 -0.4212,4-1|H 1.116 -0.1731 1.331,4-1|H -1.2935 0.6087 1.3644,5-1|H -0.6481 1.9957 0.4741,5-1|H -1.6286 -1.17 -1.0853,6-1|H -0.0347 -1.8622 -1.1259,6-1|H 2.2904 -0.5047 -1.4874,7-1|H 3.2256 -0.587 -0.0045,7-1|H 1.9943 -1.8136 -0.3146,7-1|H 2.576 1.4379 0.8062,0-1|H -2.8563 1.7634 0.2138,1-1|H -1.3483 -2.7774 0.4637,2-1',
  '1-(ethoxyamino)-3-hydroxy-urea|C3H9N3O3|23526176|3d|18|17|O 1.9055 0.4787 -0.0259|O -1.5789 -1.35 0.0856|O -3.7903 0.1272 0.4983|N 0.7843 -0.1467 -0.7113,0-1|N -0.38 0.5555 -0.4766,3-1|N -2.5865 0.7252 0.1022,2-1|C 2.9897 -0.4393 -0.0498,0-1|C 4.1764 0.1806 0.6567,6-1|C -1.5202 -0.1312 -0.0792,1-2,4-1,5-1|H 3.2613 -0.6703 -1.0866,6-1|H 2.7027 -1.3668 0.4596,6-1|H 4.4707 1.1155 0.1684,7-1|H 3.9221 0.4291 1.6924,7-1|H 5.0312 -0.5015 0.6574,7-1|H 1.0306 0.0462 -1.6824,3-1|H -0.3734 1.5627 -0.5977,4-1|H -2.5294 1.7353 0.1547,5-1|H -4.2263 0.0301 -0.3653,2-1',
  '1-(ethylamino)ethanol|C4H11NO|18179409|3d|17|16|O 1.2725 1.3042 0.2218|N -0.2892 -0.5209 0.0869|C 1.0031 0.0195 -0.3345,0-1,1-1|C -1.3913 0.3632 -0.2664,1-1|C 2.1129 -0.9297 0.1035,2-1|C -2.708 -0.2363 0.1887,3-1|H 1.0244 0.116 -1.4264,2-1|H -1.2747 1.3411 0.214,3-1|H -1.4248 0.5206 -1.3507,3-1|H -0.4319 -1.4385 -0.3344,1-1|H 2.152 -1.014 1.1957,4-1|H 3.0898 -0.5493 -0.2153,4-1|H 1.9795 -1.93 -0.3213,4-1|H -2.8931 -1.2026 -0.2927,5-1|H -2.7224 -0.3858 1.2737,5-1|H -3.5366 0.4311 -0.0697,5-1|H 2.1333 1.5988 -0.1215,0-1',
  '1-(ethylaminooxy)ethane-1,1-diol|C4H11NO3|23135750|3d|19|18|O -0.0863 0.6746 -0.2443|O -1.3103 -0.6222 1.3301|O -1.5623 -1.0436 -0.9652|N 1.0282 -0.264 -0.1948,0-1|C -1.3027 -0.0418 0.0225,0-1,1-1,2-1|C 2.2004 0.5724 0.014,3-1|C -2.4155 1.0111 -0.0482,4-1|C 3.4485 -0.2864 0.0859,5-1|H 2.3037 1.3011 -0.7985,5-1|H 2.0991 1.1287 0.9529,5-1|H -2.4466 1.4827 -1.0368,6-1|H -3.3966 0.5622 0.1424,6-1|H -2.2556 1.8008 0.6944,6-1|H 1.0358 -0.6065 -1.1557,3-1|H 3.3882 -1.0066 0.909,7-1|H 3.6021 -0.8425 -0.8452,7-1|H 4.33 0.3412 0.2522,7-1|H -2.0351 -0.2369 1.8495,1-1|H -2.3947 -0.8378 -1.4217,2-1',
  '1-(ethylaminooxy)ethanol|C4H11NO2|19762785|3d|18|17|O 0.2825 -0.3759 0.3929|O 1.9594 1.2797 0.1778|N -0.8669 0.3439 -0.1401,0-1|C 1.4416 0.0515 -0.3223,0-1,1-1|C -2.0156 -0.4556 0.2582,2-1|C 2.5123 -1.0113 -0.1391,3-1|C -3.3132 0.1675 -0.2275,4-1|H 1.2231 0.1689 -1.3908,3-1|H -1.9308 -1.4623 -0.1674,4-1|H -2.05 -0.5581 1.3494,4-1|H -0.8455 1.1921 0.4264,2-1|H 2.738 -1.1619 0.923,5-1|H 3.4435 -0.7221 -0.6364,5-1|H 2.1757 -1.9741 -0.5368,5-1|H -3.4547 1.1673 0.1968,6-1|H -3.3261 0.2536 -1.3192,6-1|H -4.1655 -0.4505 0.0726,6-1|H 2.5161 1.0901 0.9515,1-1',
  '1-(hydrazinomethyl)-2-methyl-hydrazine|C2H10N4|23554297|3d|16|15|N 0.6289 -0.384 -0.1369|N 1.739 0.5301 -0.1084,0-1|N -1.7505 -0.525 -0.0341|N -2.9592 0.2263 0.094,2-1|C -0.6066 0.3881 0.015,0-1,2-1|C 2.9484 -0.2355 0.1703,1-1|H -0.5973 0.9222 0.9743,4-1|H -0.6855 1.1258 -0.7945,4-1|H 0.6146 -0.8707 -1.0328,0-1|H 1.8243 0.9849 -1.0171,1-1|H -1.6826 -1.1785 0.7453,2-1|H 2.8907 -0.7305 1.146,5-1|H 3.8079 0.4418 0.1968,5-1|H 3.1391 -0.9888 -0.6021,5-1|H -3.0929 0.7925 -0.7434,3-1|H -3.7464 -0.4209 0.1192,3-1',
  '1-(hydroperoxymethyl)propylamine|C4H11NO2|20606458|3d|18|17|O -1.6663 0.5524 -0.2934|O -3.0246 0.3077 0.1604,0-1|N 1.2608 -1.6534 0.08|C 0.5381 -0.4419 -0.3079,2-1|C 1.1792 0.8123 0.3157,3-1|C -0.9255 -0.5892 0.1207,0-1,3-1|C 2.6384 1.0122 -0.0755,4-1|H 0.5751 -0.338 -1.3996,3-1|H 0.62 1.7019 0.0012,4-1|H 1.1092 0.768 1.41,4-1|H -1.37 -1.4796 -0.3411,5-1|H -1.0025 -0.6889 1.2108,5-1|H 3.2805 0.2314 0.3428,6-1|H 2.9992 1.9728 0.3066,6-1|H 2.7564 1.0157 -1.1637,6-1|H 2.2043 -1.6327 -0.3037,2-1|H 0.8091 -2.4695 -0.3314,2-1|H -2.9661 0.8651 0.9552,1-1',
  '1-(hydroxyamino)-2-methyl-propan-2-ol|C4H11NO2|21635382|3d|18|17|O -1.7391 -0.9468 0.7092|O 2.8448 -0.2247 0.0835|N 1.5833 0.4316 -0.2022,1-1|C -0.8784 -0.0335 0.0165,0-1|C 0.5624 -0.4119 0.4074,2-1,3-1|C -1.2386 1.3842 0.47,3-1|C -1.1343 -0.199 -1.4843,3-1|H 0.6621 -0.3661 1.4999,4-1|H 0.7324 -1.4641 0.1398,4-1|H -1.0984 1.4931 1.5514,5-1|H -2.2952 1.5997 0.2734,5-1|H -0.6358 2.1438 -0.0378,5-1|H -0.8935 -1.2176 -1.8089,6-1|H -2.1942 -0.0443 -1.7176,6-1|H -0.5499 0.5057 -2.0839,6-1|H 1.5519 0.3439 -1.2166,2-1|H -2.6586 -0.7243 0.4838,0-1|H 3.341 0.5313 0.4404,1-1',
  '1-(hydroxyamino)acetone|C3H7NO2|10374411|3d|13|12|O -1.1719 -1.2773 -0.0368|O 2.6387 0.2814 -0.0923|N 1.3843 -0.4244 0.0912,1-1|C 0.3523 0.6016 0.0625,2-1|C -1.0103 -0.0579 -0.0017,0-2,3-1|C -2.193 0.8766 -0.0229,4-1|H 0.4606 1.2435 -0.8186,3-1|H 0.4011 1.2103 0.9708,3-1|H -2.1979 1.4818 0.8869,5-1|H -2.1356 1.52 -0.9044,5-1|H -3.1201 0.2983 -0.0673,5-1|H 1.3518 -0.9735 -0.767,2-1|H 3.1435 -0.0949 0.6485,1-1',
  '1-(hydroxyamino)butan-1-ol|C4H11NO2|19101474|3d|18|17|O -1.6428 -1.383 -0.253|O -1.7133 1.2701 -0.6612|N -1.2785 0.8074 0.6435,1-1|C 0.6175 -0.551 -0.2916|C 1.7139 0.2297 0.4345,3-1|C -0.7308 -0.5353 0.4457,0-1,2-1,3-1|C 3.034 0.162 -0.3179,4-1|H 0.4902 -0.1591 -1.3094,3-1|H 0.9335 -1.5946 -0.4218,3-1|H 1.4252 1.2812 0.543,4-1|H 1.8527 -0.1762 1.4431,4-1|H -0.5866 -0.9848 1.4343,5-1|H 3.3764 -0.873 -0.4171,6-1|H 2.9362 0.5898 -1.3209,6-1|H 3.8048 0.7248 0.2178,6-1|H -2.1735 0.7383 1.126,2-1|H -1.8711 -0.9291 -1.082,0-1|H -1.2795 2.14 -0.6745,1-1',
  '1-(hydroxyamino)butan-2-ol|C4H11NO2|20087178|3d|18|17|O 1.1647 1.5762 -0.2756|O -2.3166 -0.5889 -0.8134|N -1.8641 -0.3883 0.5503,1-1|C 0.3595 0.3977 -0.2217,0-1|C 1.1536 -0.7027 0.4936,3-1|C -0.9505 0.7447 0.494,2-1,3-1|C 2.4534 -1.0387 -0.2272,4-1|H 0.1645 0.094 -1.2571,3-1|H 1.4031 -0.3778 1.511,4-1|H 0.5541 -1.616 0.5751,4-1|H -0.7278 1.0736 1.5165,5-1|H -1.4306 1.6046 0.0090,5-1|H 2.258 -1.3668 -1.2531,6-1|H 2.9741 -1.8482 0.2941,6-1|H 3.1261 -0.1763 -0.2628,6-1|H -2.7339 -0.106 1.0002,2-1|H 0.6675 2.249 -0.7712,0-1|H -2.1516 -1.5433 -0.8975,1-1',
  '1-(hydroxyamino)butan-2-one|C4H9NO2|10240775|3d|16|15|O -0.6267 1.3239 0.0216|O 3.1343 -0.3334 0.1057|N 1.8999 0.4071 -0.0778,1-1|C -1.7118 -0.8277 0.0026|C -0.5067 0.0999 -0.0126,0-2,3-1|C 0.842 -0.5927 -0.0752,2-1,4-1|C -3.031 -0.0772 0.0357,3-1|H -1.6351 -1.4722 0.8845,3-1|H -1.6716 -1.4542 -0.8946,3-1|H 0.9265 -1.2506 0.7967,5-1|H 0.8842 -1.1881 -0.9926,5-1|H -3.1036 0.5513 0.9295,6-1|H -3.8695 -0.7804 0.0432,6-1|H -3.1363 0.5718 -0.8399,6-1|H 1.8731 0.9431 0.7889,2-1|H 3.6555 0.0417 -0.6242,1-1',
  '1-(hydroxyamino)ethane-1,1-diol|C2H7NO3|25113053|3d|13|12|O 0.5126 -0.9693 1.0711|O 0.2915 -0.709 -1.2439|O -1.9636 0.0010 -0.0232|N -0.8036 0.8374 0.2229,2-1|C 0.3611 -0.0264 0.0080,0-1,1-1,3-1|C 1.6021 0.8664 -0.0349,4-1|H 2.5099 0.2689 -0.1838,5-1|H 1.5554 1.5845 -0.8616,5-1|H 1.7348 1.4122 0.9064,5-1|H -0.8843 1.5029 -0.5449,3-1|H 1.4575 -1.1723 1.1723,0-1|H 1.1952 -0.8975 -1.5472,1-1|H -2.4747 0.1964 0.7803,2-1',
  '1-(hydroxyamino)ethanol|C2H7NO2|445729|3d|12|11|O -0.5933 -1.3567 -0.1565|O 1.9174 -0.0049 0.1825|N 0.7319 0.6272 -0.3658,1-1|C -0.3893 -0.024 0.3064,0-1,2-1|C -1.6667 0.7583 0.0334,3-1|H -0.2253 -0.0622 1.3899,3-1|H -1.8958 0.7819 -1.0385,4-1|H -1.5961 1.7877 0.3998,4-1|H -2.52 0.2757 0.5231,4-1|H 0.8435 1.5777 -0.0147,2-1|H 0.2674 -1.805 -0.0984,0-1|H 2.379 -0.2232 -0.6448,1-1',
  '1-(hydroxyamino)ethenol|C2H5NO2|5326932|3d|10|9|O 0.479 1.3537 -0.0016|O -1.917 0.0095 0.0060|N -0.7208 -0.6736 -0.0075,1-1|C 0.4879 -0.0309 -0.0014,0-1,2-1|C 1.671 -0.6587 0.0045,3-2|H -0.7627 -1.6859 0.0030,2-1|H 2.6013 -0.1002 0.0091,4-1|H 1.7344 -1.7419 0.0048,4-1|H -0.4593 1.6115 -0.0071,0-1|H -2.3358 -0.3074 -0.8123,1-1',
  '1-(hydroxyamino)propan-1-ol|C3H9NO2|18991156|3d|15|14|O 0.0072 1.3952 0.2596|O -2.3724 -0.057 -0.3494|N -1.2381 -0.6443 0.3392,1-1|C 1.2003 -0.7005 0.2367|C -0.0668 0.0466 -0.1994,0-1,2-1,3-1|C 2.4698 -0.0401 -0.2867,3-1|H 1.2622 -0.7272 1.3322,3-1|H 1.1668 -1.7382 -0.1168,3-1|H -0.1079 0.0702 -1.295,4-1|H 2.4573 0.02 -1.3796,5-1|H 3.3471 -0.6234 0.0107,5-1|H 2.5897 0.9714 0.1135,5-1|H -1.2726 -1.5988 -0.0167,2-1|H -0.0875 1.3696 1.227,0-1|H -2.9363 0.1459 0.416,1-1',
  '1-(hydroxyamino)propan-2-ol|C3H9NO2|21503728|3d|15|14|O 1.9381 -0.8761 -0.1611|O -2.09 -0.1048 -0.7509|N -1.5316 0.2125 0.55,1-1|C 0.7836 -0.0476 -0.2953,0-1|C -0.3056 -0.5679 0.6458,2-1,3-1|C 1.2055 1.3838 0.0116,3-1|H 0.4543 -0.1199 -1.3381,3-1|H 0.0602 -0.53 1.6793,4-1|H -0.5007 -1.6291 0.4439,4-1|H 1.5789 1.4699 1.0381,5-1|H 0.3803 2.0892 -0.1222,5-1|H 2.0262 1.6911 -0.646,5-1|H -2.241 -0.1857 1.164,2-1|H 2.6022 -0.5622 -0.7985,0-1|H -2.2472 0.7959 -1.0812,1-1',
  '1-(hydroxycarbamoyl)-1,3-dimethyl-urea|C4H9N3O3|154884|3d|19|18|O -2.2156 0.836 0.7524|O 2.2397 0.7292 -0.7171|O 2.5878 -1.6629 0.3999|N 0.0146 0.8798 0.0179|N -1.4063 -0.9447 -0.4717|N 1.3587 -0.9968 0.5134,2-1|C -1.2867 0.2957 0.147,0-2,3-1,4-1|C 0.0507 2.3357 -0.0815,3-1|C 1.2899 0.2351 -0.1032,1-2,3-1,5-1|C -2.6327 -1.7071 -0.4571,4-1|H -0.9131 2.7911 0.1593,7-1|H 0.3237 2.605 -1.1071,7-1|H 0.8208 2.7229 0.593,7-1|H -0.6262 -1.2999 -1.0153,4-1|H -2.3924 -2.7562 -0.6431,9-1|H -3.2845 -1.3294 -1.249,9-1|H -3.1322 -1.6017 0.5094,9-1|H 0.5792 -1.5221 0.8909,5-1|H 3.0033 -1.3997 1.2385,2-1',
  '1-(iminomethylene)guanidine|C2H4N4|5256135|3d|10|9|N -0.8701 1.4079 0.0021|N 0.2125 -0.7767 0.0033|N -2.0422 -0.6112 -4.0E-4|N 2.3362 0.2212 -0.0018|C -0.9089 0.0311 -0.0039,0-1,1-1,2-2|C 1.2725 -0.2722 7.0E-4,1-2,3-2|H -1.7275 1.95 0.0037,0-1|H 0.0011 1.9267 0.0067,0-1|H -1.8456 -1.6184 4.0E-4,2-1|H 2.342 1.0983 -0.5339,3-1',
  '1-(iminomethyleneamino)propylamine|C4H9N3|17996675|3d|16|15|N 0.4522 -1.9742 0.0581|N -0.52 0.1721 -0.6017|N -2.6536 0.4826 0.325|C 1.861 0.0074 -0.0705|C 0.4553 -0.5218 0.2628,0-1,1-1,3-1|C 1.9919 1.508 0.1611,3-1|C -1.5866 0.3258 -0.1347,1-2,2-2|H 2.6077 -0.506 0.5485,3-1|H 2.1094 -0.2065 -1.1181,3-1|H 0.2548 -0.3206 1.3252,4-1|H 1.3412 2.0778 -0.5092,5-1|H 1.7385 1.7684 1.1937,5-1|H 3.0223 1.8275 -0.0253,5-1|H -0.4567 -2.3477 0.3278,0-1|H 1.135 -2.4089 0.6776,0-1|H -2.7007 0.138 1.2902,2-1',
  '1-(ketomethylene)-3-methyl-urea|C3H4N2O2|21519895|3d|11|10|O 0.355 -1.3217 0|O -2.8243 -0.2093 -2.0E-4|N 1.6007 0.6129 9.0E-4|N -0.683 0.7594 -5.0E-4|C 2.8975 -0.0238 -0.0012,2-1|C 0.4056 -0.0906 0.0014,0-2,2-1,3-1|C -1.7514 0.2732 -3.0E-4,1-2,3-2|H 1.5609 1.6271 0.0279,2-1|H 3.1866 -0.2197 1.0343,4-1|H 3.6172 0.6557 -0.4634,4-1|H 2.8601 -0.9648 -0.5559,4-1',
  '1-(ketomethylene)guanidine|C2H3N3O|19955753|3d|9|8|O -2.3088 0.1422 -0.3916|N 1.1193 1.3508 0.0258|N -0.2675 -0.4822 0.592|N 1.8227 -0.8352 -0.3871|C 0.9196 -0.0073 0.0625,1-1,2-1,3-2|C -1.2853 -0.1684 0.0983,0-2,2-2|H 1.9736 1.7444 -0.3535,1-1|H 0.4284 1.9997 0.3867,1-1|H 1.4735 -1.7924 -0.2642,3-1',
  '1-(methoxyamino)ethanol|C3H9NO2|18960860|3d|15|14|O 1.1867 1.3263 0.22|O -1.3722 0.1762 -0.4425|N -0.2954 -0.5585 0.2071,1-1|C 0.9388 0.0275 -0.3123,0-1,2-1|C 2.1168 -0.8578 0.0703,3-1|C -2.5746 -0.1138 0.2574,1-1|H 0.891 0.1099 -1.4049,3-1|H 2.2283 -0.9205 1.1591,4-1|H 3.0529 -0.4382 -0.315,4-1|H 2.0066 -1.8711 -0.3296,4-1|H -0.4154 -1.4804 -0.2141,2-1|H 2.0056 1.6594 -0.185,0-1|H -3.3885 0.4441 -0.2138,5-1|H -2.4979 0.2019 1.3031,5-1|H -2.8077 -1.182 0.1992,5-1',
  '1-(methoxymethoxy)ethanol|C4H10O3|21863930|3d|17|16|O 0.2547 -0.8864 -0.1969|O -1.7526 0.2747 0.4118|O 0.9055 1.3182 0.3846|C 1.2866 -0.0516 0.3298,0-1,2-1|C 2.4791 -0.1564 -0.6068,3-1|C -0.9321 -0.8781 0.5964,0-1,1-1|C -2.2412 0.3796 -0.9189,1-1|H 1.5621 -0.3863 1.3356,3-1|H 2.2078 0.1495 -1.6239,4-1|H 2.8366 -1.1895 -0.6658,4-1|H 3.2984 0.4893 -0.2752,4-1|H -1.5129 -1.7714 0.3406,5-1|H -0.6778 -0.9561 1.6594,5-1|H 1.0313 1.7115 -0.4951,2-1|H -2.8905 1.2574 -0.977,6-1|H -2.8276 -0.5053 -1.1846,6-1|H -1.4167 0.5127 -1.6255,6-1',
  '1-(methoxymethyl)-1,2-dimethyl-hydrazine|C4H12N2O|23554173|3d|19|18|O -1.6322 0.4862 -0.2467|N 0.5991 -0.4145 -0.2859|N 1.1204 0.6993 0.4846,1-1|C -0.8067 -0.636 0.0901,0-1,1-1|C 1.3971 -1.5978 0.0469,1-1|C 2.3137 1.1977 -0.1948,2-1|C -2.9915 0.2652 0.1058,0-1|H -1.189 -1.5056 -0.4588,3-1|H -0.9 -0.8386 1.1659,3-1|H 2.4247 -1.5182 -0.3227,4-1|H 0.978 -2.4852 -0.4427,4-1|H 1.4291 -1.7943 1.1257,4-1|H 0.4257 1.4473 0.487,2-1|H 3.1627 0.5128 -0.1109,5-1|H 2.6238 2.1347 0.2804,5-1|H 2.1247 1.4149 -1.2521,5-1|H -3.5681 1.1506 -0.175,6-1|H -3.0874 0.1138 1.1852,6-1|H -3.392 -0.5984 -0.4337,6-1',
  '1-(methoxymethyl)-1-methylol-urea|C4H10N2O3|22141646|3d|19|18|O -1.7298 -0.2392 0.4123|O 0.481 2.4308 0.5373|O 2.3164 -0.9623 0.3165|N 0.4412 0.2516 -0.3433|N 0.3605 -2.0773 0.0104|C -0.9813 0.2424 -0.6995,0-1,3-1|C 1.1129 1.5467 -0.3754,1-1,3-1|C 1.1215 -0.9245 0.0102,2-2,3-1,4-1|C -3.1224 -0.2682 0.1315,0-1|H -1.1159 -0.4209 -1.5619,5-1|H -1.3087 1.2528 -0.9687,5-1|H 1.0368 1.9521 -1.3892,6-1|H 2.1669 1.4467 -0.1022,6-1|H -3.6439 -0.648 1.0141,8-1|H -3.3291 -0.9353 -0.7109,8-1|H -3.4904 0.7392 -0.0858,8-1|H -0.6293 -2.0947 -0.2059,4-1|H 0.7789 -2.9689 0.2549,4-1|H 0.9401 3.2853 0.4704,1-1',
  '1-(methoxymethyl)-3-methyl-urea|C4H10N2O2|21719988|3d|18|17|O 2.1756 0.0898 0.5619|O -0.8365 -1.298 -0.3492|N 0.1233 0.8127 -0.2737|N -2.114 0.5641 0.1923|C 1.4657 0.4051 -0.6297,0-1,2-1|C -0.9346 -0.0863 -0.1605,1-2,2-1,3-1|C -3.3713 -0.1222 0.3792,3-1|C 3.4919 -0.3652 0.2798,0-1|H 1.4206 -0.4675 -1.29,4-1|H 1.9438 1.245 -1.1435,4-1|H -0.0435 1.7928 -0.0683,2-1|H -2.1017 1.5746 0.2892,3-1|H -3.963 -0.0058 -0.5321,6-1|H -3.896 0.3424 1.2173,6-1|H -3.2107 -1.184 0.581,6-1|H 3.9922 -0.582 1.2274,7-1|H 4.0597 0.4079 -0.2469,7-1|H 3.4605 -1.2822 -0.3166,7-1',
  '1-(methoxymethyl)-3-methylol-urea|C4H10N2O3|87277|3d|19|18|O -2.6619 -0.0932 -0.4854|O 3.6534 0.1373 0.5256|O 0.4282 1.2883 0.136|N -0.5748 -0.7999 0.2733|N 1.6331 -0.6358 -0.3463|C -1.8845 -0.3378 0.6804,0-1,3-1|C 0.4898 0.0641 0.03,2-2,3-1,4-1|C 2.8841 0.0153 -0.658,1-1,4-1|C -3.9674 0.3616 -0.1556,0-1|H -2.3425 -1.1283 1.2833,5-1|H -1.7841 0.5795 1.2703,5-1|H -0.4391 -1.7956 0.1295,3-1|H 1.5979 -1.65 -0.3756,4-1|H 2.7064 1.011 -1.0729,7-1|H 3.4267 -0.598 -1.3822,7-1|H -3.916 1.3055 0.3958,8-1|H -4.4977 -0.3918 0.4348,8-1|H -4.5188 0.5294 -1.0846,8-1|H 3.6546 -0.7373 0.9499,1-1',
  '1-(methylamino)-1-nitro-urea|C2H6N4O3|19707518|3d|15|14|O -1.166 1.8156 0.2598|O 1.3669 1.6378 0.191|O 2.2749 -0.3519 -0.1668|N 0.0102 -0.1768 -0.1607|N -0.0678 -1.5396 -0.4963,3-1|N 1.3253 0.4267 -0.0346,1-1,2-2,3-1|N -2.3431 -0.0488 -0.2468|C -1.1472 0.6154 -0.0256,0-2,3-1,6-1|C -0.2533 -2.3784 0.68,4-1|H 0.7981 -1.7969 -0.9688,4-1|H -1.1786 -2.1399 1.2136,8-1|H 0.5862 -2.2815 1.3766,8-1|H -0.3137 -3.4268 0.3718,8-1|H -2.3683 -1.0256 -0.518,6-1|H -3.2325 0.4331 -0.1713,6-1',
  '1-(methylamino)-3-(methyleneamino)urea|C3H8N4O|23557814|3d|16|15|O 0.0682 -1.5171 0.1293|N 1.1214 0.494 -0.364|N 2.3819 -0.0779 -0.3964,1-1|N -1.157 0.4356 -0.1037|N -2.3317 -0.1875 0.1402,3-1|C 3.2506 0.5597 0.5836,2-1|C 0.0176 -0.3072 -0.0918,0-2,1-1,3-1|C -3.351 0.6005 0.1029,4-2|H 1.028 1.4843 -0.5658,1-1|H 2.755 0.0813 -1.3317,2-1|H 2.867 0.4211 1.6,5-1|H 3.3593 1.632 0.3881,5-1|H 4.2454 0.1058 0.5403,5-1|H -1.1622 1.4334 -0.2897,3-1|H -4.3576 0.194 0.288,7-1|H -3.2862 1.6823 -0.1067,7-1',
  '1-(methylamino)acetone|C4H9NO|12270070|3d|15|14|O -1.161 1.2828 0.0031|N 1.3807 0.3787 -0.0086|C 0.3282 -0.6265 0.0032,1-1|C -1.0224 0.0601 0.0010,0-2,2-1|C 2.6978 -0.2441 0.0037,1-1|C -2.2234 -0.851 -0.0025,3-1|H 0.3906 -1.2409 0.9077,2-1|H 0.3883 -1.2664 -0.8837,2-1|H 1.2935 0.953 -0.847,1-1|H 3.4684 0.533 6.0E-4,4-1|H 2.8519 -0.8751 -0.8778,4-1|H 2.8421 -0.8472 0.9061,4-1|H -2.2075 -1.4746 -0.8997,5-1|H -2.2108 -1.4771 0.8931,5-1|H -3.1398 -0.2543 -0.0034,5-1',
  '1-(methylamino)ethane-1,1,2-triol|C3H9NO3|15894980|3d|16|15|O -0.6357 -1.4737 0.5729|O -0.0762 -0.4275 -1.4282|O -2.1275 0.7991 -0.0080|N 1.4154 -0.2959 0.4525|C 0.022 -0.3413 -0.0056,0-1,1-1,3-1|C -0.7761 0.8909 0.4431,2-1,4-1|C 2.1781 0.8485 -0.0267,3-1|H -0.8027 0.9722 1.5348,5-1|H -0.3767 1.8199 0.0255,5-1|H 1.8825 -1.1517 0.1536,3-1|H 1.8239 1.7864 0.4101,6-1|H 2.1639 0.9265 -1.1181,6-1|H 3.2228 0.7348 0.2813,6-1|H 0.0416 -2.1616 0.6847,0-1|H 0.6933 -0.9381 -1.7307,1-1|H -2.1032 0.6983 -0.975,2-1',
  '1-(methylamino)ethane-1,1-diol|C3H9NO2|23557346|3d|15|14|O -0.511 -1.0016 -1.0446|O -0.4911 -0.6618 1.2725|N 0.8535 0.7594 -0.1346|C -0.3775 -0.0307 -0.0038,0-1,1-1,2-1|C -1.5521 0.9473 -0.1076,3-1|C 2.0782 -0.0126 0.0181,2-1|H -2.5108 0.4221 -0.0155,4-1|H -1.5231 1.6979 0.6908,4-1|H -1.5657 1.4574 -1.0777,4-1|H 0.8601 1.2211 -1.0439,2-1|H 2.1386 -0.4742 1.0084,5-1|H 2.9417 0.6519 -0.0854,5-1|H 2.1613 -0.7918 -0.7459,5-1|H -1.4559 -1.1297 -1.2311,0-1|H -1.4325 -0.7755 1.4841,1-1',
  '1-(methylamino)ethane-1,2-diol|C3H9NO2|20442829|3d|15|14|O -0.0396 1.3756 0.2339|O -2.3867 -0.0193 -0.2404|N 1.2097 -0.675 0.2213|C 0.0158 0.0316 -0.2467,0-1,2-1|C -1.233 -0.698 0.2471,1-1,3-1|C 2.4338 -0.0148 -0.2151,2-1|H -0.0037 0.0823 -1.3417,3-1|H -1.2607 -1.7316 -0.1135,4-1|H -1.2865 -0.6942 1.3414,4-1|H 1.1983 -1.6306 -0.1348,2-1|H 2.5273 0.9875 0.2144,5-1|H 2.485 0.0547 -1.3066,5-1|H 3.2979 -0.5945 0.1246,5-1|H 0.0976 1.3382 1.1959,0-1|H -3.1625 -0.5041 0.0893,1-1',
  '1-(methylamino)ethanol|C3H9NO|5247031|3d|14|13|O -0.574 1.3644 0.1431|N 0.7268 -0.6565 0.2483|C -0.4313 0.0265 -0.3278,0-1,1-1|C -1.6988 -0.741 0.031,2-1|C 1.9773 0.0065 -0.0946,1-1|H -0.3348 0.0594 -1.4193,2-1|H 0.6302 -0.6912 1.2626,1-1|H -1.657 -1.7755 -0.3252,3-1|H -2.5763 -0.2596 -0.415,3-1|H -1.8643 -0.7484 1.1146,3-1|H 2.8148 -0.5637 0.3191,4-1|H 2.028 1.0194 0.3176,4-1|H 2.1167 0.0533 -1.1795,4-1|H -1.3495 1.7506 -0.2987,0-1',
  '1-(methylamino)ethoxymethanol|C4H11NO2|20716568|3d|18|17|O 0.4874 0.03 -0.7256|O 2.2674 -0.8988 0.5267|N -1.7947 -0.1221 0.0027|C -0.4625 0.4383 0.2659,0-1,2-1|C -0.565 1.9626 0.2277,3-1|C -1.7744 -1.5797 0.01,2-1|C 1.8419 0.1698 -0.3074,0-1,1-1|H -0.13 0.1182 1.2618,3-1|H -0.8131 2.3144 -0.7805,4-1|H -1.33 2.3278 0.9217,4-1|H 0.3781 2.4429 0.5036,4-1|H -2.4466 0.2079 0.7142,2-1|H -1.1479 -1.9785 -0.7939,5-1|H -2.7891 -1.9563 -0.153,5-1|H -1.4215 -1.9715 0.9694,5-1|H 2.4706 0.1724 -1.2037,6-1|H 2.0187 1.1131 0.2155,6-1|H 2.5509 -1.6231 -0.0567,1-1',
  '1-(methylamino)ethylcarbamic acid|C4H10N2O2|17769445|3d|18|17|O 2.4352 -0.7929 -0.743|O 1.8836 0.3482 1.1369|N -2.0776 -0.2202 -0.2836|N 0.296 -0.1425 -0.4923|C -0.86 0.4765 0.1404,2-1,3-1|C -0.9511 1.9465 -0.2685,4-1|C -2.2806 -1.4685 0.4441,2-1|C 1.5545 -0.1471 0.066,0-1,1-2,3-1|H -0.74 0.4368 1.2302,4-1|H -1.0537 2.0556 -1.3546,5-1|H -0.0462 2.4883 0.0289,5-1|H -1.8063 2.4382 0.2078,5-1|H -2.8871 0.3785 -0.1195,2-1|H 0.1666 -0.5812 -1.3985,3-1|H -1.456 -2.1689 0.278,6-1|H -3.1963 -1.9506 0.0878,6-1|H -2.3903 -1.2919 1.519,6-1|H 3.339 -0.8063 -0.3619,0-1',
  '1-(methylamino)propan-1-ol|C4H11NO|18461939|3d|17|16|O 0.6358 1.6445 0.0241|N 0.7706 -0.7462 0.3253|C 0.0518 0.3783 -0.2803,0-1,1-1|C -1.4078 0.406 0.2011,2-1|C -2.2024 -0.8503 -0.1408,3-1|C 2.1521 -0.8323 -0.1294,1-1|H 0.0606 0.2646 -1.3712,2-1|H -1.9129 1.2738 -0.2423,3-1|H -1.4395 0.5743 1.2856,3-1|H 0.7545 -0.6494 1.3401,1-1|H -1.8003 -1.7308 0.3693,4-1|H -2.1897 -1.0379 -1.2191,4-1|H -3.2449 -0.7311 0.1707,4-1|H 2.204 -0.9475 -1.2168,5-1|H 2.6266 -1.7117 0.317,5-1|H 2.7328 0.047 0.1665,5-1|H 0.1298 2.3244 -0.4526,0-1',
  '1-(methylamino)propan-2-ol|C4H11NO|86049|3d|17|16|O 2.0286 0.9606 -0.09|N -1.4177 -0.3512 0.2736|C 1.0293 0.037 0.3408,0-1|C -0.3356 0.5276 -0.1484,1-1,2-1|C 1.4028 -1.3347 -0.2064,2-1|C -2.7074 0.1607 -0.1696,1-1|H 1.0562 0.0086 1.4364,2-1|H -0.3153 0.6104 -1.2429,3-1|H -0.4998 1.5444 0.232,3-1|H 2.4156 -1.6071 0.1105,4-1|H 1.409 -1.3304 -1.302,4-1|H 0.7149 -2.1124 0.1379,4-1|H -1.417 -0.4311 1.29,1-1|H -2.9189 1.1452 0.2605,5-1|H -3.4997 -0.5232 0.1502,5-1|H -2.7531 0.2288 -1.2614,5-1|H 1.8124 1.8272 0.2945,0-1',
  '1-(methylamino)propane-1,1-diol|C4H11NO2|18947903|3d|18|17|O -0.7652 -1.322 0.909|O 0.6376 -1.3281 -0.9354|N -0.9851 0.394 -0.7581|C -0.0708 -0.4846 -0.0204,0-1,1-1,2-1|C 1.0047 0.2712 0.7856,3-1|C 1.9199 1.1516 -0.0579,4-1|C -1.7411 1.3178 0.0772,2-1|H 0.5494 0.865 1.5873,4-1|H 1.6463 -0.46 1.2972,4-1|H -1.6408 -0.1884 -1.2783,2-1|H 2.4491 0.5677 -0.8172,5-1|H 2.6716 1.6279 0.5801,5-1|H 1.359 1.9451 -0.5607,5-1|H -1.0946 2.0599 0.5542,6-1|H -2.3214 0.7955 0.844,6-1|H -2.4468 1.8713 -0.5508,6-1|H -0.1567 -1.5814 1.6203,0-1|H 0.047 -1.4746 -1.693,1-1',
  '1-(methylamino)propane-1,2,3-triol|C4H11NO3|3033850|3d|19|18|O -1.396 -1.4297 -0.442|O 0.8794 -1.1172 0.9864|O -2.7276 0.9945 0.1527|N 1.5485 0.7948 -0.3031|C -0.7056 -0.177 -0.5319,0-1|C 0.7882 -0.4548 -0.2786,1-1,3-1,4-1|C -1.3534 0.7916 0.4606,2-1,4-1|C 2.9664 0.5978 -0.0441,3-1|H -0.8551 0.1922 -1.5531,4-1|H 1.1525 -1.1552 -1.0404,5-1|H -1.315 0.3927 1.4793,6-1|H -0.8616 1.7689 0.4549,6-1|H 1.4314 1.2397 -1.2133,3-1|H 3.4905 1.5521 -0.1581,7-1|H 3.4101 -0.1129 -0.7487,7-1|H 3.1473 0.2547 0.9789,7-1|H -1.258 -1.7798 0.4549,0-1|H 1.7803 -1.4726 1.0644,1-1|H -2.7741 1.3517 -0.7505,2-1',
  '1-(methylamino)propane-1,2-diol|C4H11NO2|19745693|3d|18|17|O -2.051 0.8348 -0.1947|O 0.5588 1.5826 0.1441|N 1.3092 -0.69 0.2735|C -1.1146 -0.1198 0.3169,0-1|C 0.2838 0.2279 -0.2295,1-1,2-1,3-1|C -1.6232 -1.4961 -0.0936,3-1|C 2.6371 -0.3396 -0.2167,2-1|H -1.1267 -0.0208 1.409,3-1|H 0.2564 0.2071 -1.3258,4-1|H -1.6324 -1.5992 -1.1842,5-1|H -2.6554 -1.6422 0.2437,5-1|H -1.0132 -2.2988 0.3298,5-1|H 1.0898 -1.6403 -0.0225,2-1|H 2.9582 0.6403 0.1499,6-1|H 2.6755 -0.3457 -1.3109,6-1|H 3.3619 -1.0743 0.1479,6-1|H 0.702 1.5863 1.1058,1-1|H -2.9134 0.6504 0.2153,0-1',
  '1-(methylamino)propane-1,3-diol|C4H11NO2|21477540|3d|18|17|O 0.6262 -1.4291 -0.2575|O -3.1468 0.3497 -0.1274|N 1.6741 0.7375 -0.2161|C 0.5786 -0.1058 0.2735,0-1,2-1|C -0.7559 0.5244 -0.1465,3-1|C -1.9587 -0.2928 0.3158,1-1,4-1|C 2.9825 0.2162 0.1582,2-1|H 0.6175 -0.1808 1.3664,3-1|H -0.8416 1.5461 0.2456,4-1|H -0.8063 0.6128 -1.2405,4-1|H -1.9422 -1.303 -0.1043,5-1|H -1.9851 -0.3607 1.408,5-1|H 1.5694 1.6794 0.1607,2-1|H 3.1673 -0.765 -0.29,6-1|H 3.087 0.1403 1.2453,6-1|H 3.7608 0.893 -0.2079,6-1|H 0.717 -1.3445 -1.2218,0-1|H -3.8949 -0.1874 0.1847,1-1',
  '1-(methylaminomethyl)-3-methylene-urea|C4H9N3O|20691734|3d|17|16|O -1.2519 1.4145 0.0052|N 2.4939 -0.5927 0.0186|N 0.1482 -0.4077 -0.0018|N -2.113 -0.7444 -0.0045|C 1.3838 0.3464 9.0E-4,1-1,2-1|C 3.7696 0.1091 -0.0159,1-1|C -1.1013 0.1926 6.0E-4,0-2,2-1,3-1|C -3.3291 -0.3179 -0.0030,3-2|H 1.3939 0.9683 -0.9011,4-1|H 1.3836 0.9982 0.8817,4-1|H 2.4415 -1.1576 0.8655,1-1|H 0.2002 -1.4215 -0.0093,2-1|H 3.8701 0.7033 -0.9299,5-1|H 4.5866 -0.6189 -0.0052,5-1|H 3.8907 0.7644 0.8528,5-1|H -4.1568 -1.0443 -0.0070,7-1|H -3.6107 0.7485 0.0020,7-1',
  '1-(methyleneamino)propan-2-ol|C4H9NO|18714437|3d|15|14|O -1.129 1.327 -0.1975|N 1.4331 0.2363 0.2595|C -0.9912 0.0139 0.3423,0-1|C 0.3061 -0.5923 -0.1817,1-1,2-1|C -2.1969 -0.8154 -0.0783,2-1|C 2.5778 -0.1694 -0.1443,1-2|H -0.9543 0.1017 1.434,2-1|H 0.4188 -1.6161 0.1951,3-1|H 0.2852 -0.62 -1.2787,3-1|H -2.2834 -0.858 -1.1697,4-1|H -2.1322 -1.8363 0.31,4-1|H -3.1221 -0.3609 0.2922,4-1|H -1.9522 1.7045 0.1568,0-1|H 3.4883 0.384 0.1328,5-1|H 2.7164 -1.0663 -0.7715,5-1',
  '1-(methylolamino)ethanol|C3H9NO2|20034318|3d|15|14|O -1.2829 1.3002 -0.2143|O 2.6553 -0.2194 -0.1773|N 0.298 -0.517 -0.1114|C -0.9872 0.0202 0.3406,0-1,2-1|C -2.1028 -0.9238 -0.095,3-1|C 1.4195 0.3397 0.2574,1-1,2-1|H -0.9921 0.1117 1.4331,3-1|H 0.4406 -1.4433 0.29,2-1|H -2.1561 -0.9965 -1.1876,4-1|H -1.964 -1.9287 0.317,4-1|H -3.0759 -0.5481 0.2407,4-1|H 1.472 0.4621 1.3445,5-1|H 1.326 1.3253 -0.2095,5-1|H -2.1308 1.5947 0.1599,0-1|H 3.3581 0.3935 0.0986,1-1',
  '1-(methylolamino)propan-2-ol|C4H11NO2|3018672|3d|18|17|O 2.6534 0.8309 -0.03|O -3.276 -0.311 0.1111|N -0.9038 -0.1788 0.2086|C 1.565 -0.0109 0.3495,0-1|C 0.2628 0.6109 -0.1611,2-1,3-1|C 1.8317 -1.3963 -0.2251,3-1|C -2.1331 0.4552 -0.253,1-1,2-1|H 1.5585 -0.0689 1.4443,3-1|H 0.3211 0.7187 -1.2521,4-1|H 0.1784 1.6283 0.2424,4-1|H -0.9407 -0.2831 1.222,2-1|H 2.8073 -1.7652 0.1104,5-1|H 1.869 -1.3653 -1.3197,5-1|H 1.0686 -2.1182 0.0799,5-1|H -2.2464 1.4517 0.1875,6-1|H -2.1308 0.5455 -1.3444,6-1|H 2.5035 1.7034 0.3722,0-1|H -4.0558 0.1622 -0.226,1-1',
  '1-(nitromethyl)propyl-oxido-ammonium|C4H10N2O3|20303265|3d|19|18|O -1.0356 1.9164 0.3651|O 2.3387 0.9094 -0.1557|O 2.3984 -1.2859 -0.3335|N -0.7912 1.0709 -0.6544,0-1|N 1.8746 -0.2252 0.0456,1-1,2-2|C -0.5522 -0.3211 -0.1662,3-1|C -1.8207 -0.8588 0.5074,5-1|C 0.6172 -0.3242 0.8112,4-1,5-1|C -3.0292 -0.8815 -0.4193,6-1|H -0.336 -0.8929 -1.0768,5-1|H -2.0693 -0.2715 1.3996,6-1|H -1.6325 -1.8843 0.8488,6-1|H 0.6047 0.4947 1.537,7-1|H 0.6729 -1.2675 1.3669,7-1|H -1.5532 1.0454 -1.3588,3-1|H 0.046 1.3529 -1.2001,3-1|H -2.8022 -1.4085 -1.3514,8-1|H -3.3727 0.1281 -0.6627,8-1|H -3.8618 -1.4003 0.0671,8-1',
  '1-(nitromethyl)propylamine|C4H10N2O2|22561429|3d|18|17|O 1.8447 -0.1792 1.2369|O 2.2038 -0.6563 -0.8839|N -1.7423 1.5486 -0.0818|N 1.6279 -0.0311 0.0225,0-1,1-2|C -0.7478 0.512 0.2145,2-1|C -1.2216 -0.8412 -0.3522,4-1|C 0.5951 0.9438 -0.3746,3-1,4-1|C -2.5598 -1.2967 0.2187,5-1|H -0.6699 0.4302 1.3061,4-1|H -1.2991 -0.7902 -1.4456,5-1|H -0.4842 -1.6196 -0.1245,5-1|H 0.9251 1.9134 0.0152,6-1|H 0.5718 0.9941 -1.4691,6-1|H -2.5389 -1.3051 1.313,7-1|H -3.3826 -0.6556 -0.111,7-1|H -2.7828 -2.3132 -0.1219,7-1|H -1.412 2.4483 0.2657,2-1|H -2.6064 1.3556 0.4223,2-1',
  '1-(nitrosomethoxy)ethylurea|C4H9N3O3|21121231|3d|19|18|O -1.0801 -0.8961 0.2734|O 2.689 0.273 -1.1392|O -3.5893 1.3269 0.1563|N 1.0439 0.0903 0.4917|N 2.7166 1.6517 0.6972|N -3.2637 0.1794 -0.1677,2-2|C 0.2904 -0.9932 -0.1186,0-1,3-1|C 0.8133 -2.3395 0.364,6-1|C -1.808 0.0731 -0.4811,0-1,5-1|C 2.1878 0.6345 -0.076,1-2,3-1,4-1|H 0.3859 -0.944 -1.2101,6-1|H 0.72 -2.429 1.4525,7-1|H 1.8663 -2.4776 0.0989,7-1|H 0.2301 -3.1565 -0.0739,7-1|H 0.7241 0.4493 1.3856,3-1|H -1.3523 1.0612 -0.3482,8-1|H -1.7659 -0.1932 -1.5431,8-1|H 2.2868 1.9351 1.5712,4-1|H 3.5545 2.1473 0.4116,4-1',
  '1-(nitrosomethylamino)acetone|C4H8N2O2|21117965|3d|16|15|O -2.0921 -1.3376 0.0164|O 3.623 -0.068 0.5421|N 0.3385 -0.1759 -0.1283|N 2.7974 -0.2818 -0.3529,1-2|C -0.809 0.7152 -0.0418,2-1|C -2.079 -0.1073 0.0386,0-2,4-1|C 1.5843 0.5809 -0.2227,2-1,3-1|C -3.3631 0.6746 0.1485,5-1|H -0.8754 1.3479 -0.9332,4-1|H -0.7505 1.3428 0.854,4-1|H 0.3688 -0.7677 0.7024,2-1|H 1.7127 1.2304 0.6515,6-1|H 1.5831 1.206 -1.1224,6-1|H -3.4792 1.3136 -0.7303,7-1|H -4.2115 -0.0136 0.1994,7-1|H -3.346 1.2813 1.0573,7-1',
  '1-(nitrosomethylamino)propan-2-ol|C4H10N2O2|21118294|3d|18|17|O 3.2124 0.7185 -0.2211|O -3.6036 -0.3896 -0.4645|N -0.3673 -0.0523 0.3462|N -2.8362 -0.0261 0.4341,1-2|C 2.1107 -0.015 0.3132,0-1|C 0.8103 0.626 -0.1777,2-1,4-1|C 2.2658 -1.4652 -0.1268,4-1|C -1.5921 0.6036 -0.1035,2-1,3-1|H 2.1692 0.0497 1.4061,4-1|H 0.7992 0.6174 -1.2755,5-1|H 0.8099 1.6828 0.1197,5-1|H -0.3326 -0.0484 1.3656,2-1|H 2.2442 -1.5466 -1.2192,6-1|H 1.48 -2.1031 0.2883,6-1|H 3.234 -1.8628 0.1972,6-1|H -1.6508 0.5984 -1.1982,7-1|H -1.624 1.6432 0.2413,7-1|H 4.0276 0.3309 0.1407,0-1',
  '1-(trioxidanyl)butan-1-ol|C4H10O4|13099713|3d|18|17|O -0.8502 0.3715 -0.2131|O -0.5997 -1.9706 -0.1534|O -2.2044 0.1855 0.2835,0-1|O -3.0702 1.249 -0.1888,2-1|C 1.3492 -0.5957 -0.1718|C 2.0128 0.6998 0.2977,4-1|C -0.0972 -0.7208 0.3094,0-1,1-1,4-1|C 3.4596 0.7813 -0.1634,5-1|H 1.3697 -0.6322 -1.2689,4-1|H 1.9239 -1.4636 0.175,4-1|H 1.4682 1.5683 -0.0894,5-1|H 1.9808 0.7572 1.3919,5-1|H -0.1308 -0.7029 1.4054,6-1|H 4.0461 -0.0527 0.235,7-1|H 3.525 0.757 -1.2559,7-1|H 3.9161 1.7136 0.1837,7-1|H -1.3319 -2.2184 0.4362,1-1|H -2.9062 1.846 0.5605,3-1',
  '1-(trioxidanyl)butane|C4H10O3|18517168|3d|17|16|O -1.25 0.7829 -0.2207|O -2.4978 0.3037 0.3498,0-1|O -2.9553 -0.8821 -0.3493,1-1|C 1.1114 0.3868 -0.21|C 2.2445 -0.4765 0.3375,3-1|C -0.2409 -0.0475 0.3372,0-1,3-1|C 3.588 -0.0673 -0.2445,4-1|H 1.2835 1.4418 0.0375,3-1|H 1.0913 0.3358 -1.3059,3-1|H 2.0584 -1.5305 0.1005,4-1|H 2.283 -0.3914 1.4297,4-1|H -0.427 -1.0929 0.0681,5-1|H -0.2593 0.0468 1.4288,5-1|H 3.8202 0.9743 -4.0E-4,6-1|H 4.3851 -0.6974 0.1623,6-1|H 3.5929 -0.1746 -1.334,6-1|H -2.669 -1.5144 0.3311,2-1',
  '1-(trioxidanyl)propane|C3H8O3|19044978|3d|14|13|O 0.6504 -0.7861 0.2066|O 1.8749 -0.3112 -0.4159,0-1|O 2.391 0.8448 0.2922,1-1|C -1.6995 -0.3492 0.334|C -0.3712 0.0779 -0.2715,0-1,3-1|C -2.8455 0.5236 -0.1454,3-1|H -1.8995 -1.3973 0.0806,3-1|H -1.6346 -0.311 1.4281,3-1|H -0.412 0.0155 -1.3649,4-1|H -0.1524 1.1119 0.0165,4-1|H -2.6844 1.5702 0.1321,5-1|H -2.9519 0.4688 -1.2336,5-1|H -3.7872 0.1941 0.3047,5-1|H 2.0807 1.5023 -0.3528,2-1',
  '1-(vinylideneamino)ethanol|C4H7NO|18791849|3d|13|12|O -1.03 1.3997 0.1641|N 0.2427 -0.7157 0.2599|C -0.8656 0.0646 -0.3212,0-1,1-1|C -2.1594 -0.6915 -0.0358,2-1|C 1.3123 -0.2701 0.069,1-2|C 2.5001 0.213 -0.136,4-2|H -0.7353 0.1271 -1.4102,2-1|H -2.3493 -0.7411 1.0424,3-1|H -2.1156 -1.7145 -0.423,3-1|H -3.0169 -0.1816 -0.4878,3-1|H -1.7786 1.796 -0.3136,0-1|H 2.6271 1.1974 -0.5708,5-1|H 3.3814 -0.3604 0.1259,5-1',
  '1-(vinylideneamino)ethylamine|C4H8N2|18505972|3d|14|13|N 1.3439 -1.3691 -0.1034|N -0.2769 0.4233 -0.5313|C 0.8447 -0.0531 0.3014,0-1,1-1|C 1.9786 0.9622 0.1638,2-1|C -1.3496 0.1605 -0.1312,1-2|C -2.5408 -0.1239 0.3007,4-2|H 0.5626 -0.1 1.3625,2-1|H 2.3102 1.0571 -0.8769,3-1|H 1.6481 1.9537 0.4933,3-1|H 2.8425 0.6767 0.7741,3-1|H 0.584 -2.0457 -0.0482,0-1|H 1.6253 -1.3371 -1.0825,0-1|H -2.6868 -0.8983 1.0443,5-1|H -3.4059 0.4091 -0.0759,5-1',
  '1-[(2-amino-2-keto-ethyl)amino]-2-diazonio-ethenolate|C4H6N4O2|91489|3d|16|15|O -3.1349 0.95 0.4106|O 1.3343 1.6996 -0.2941|N -0.444 0.4991 -0.0839|N -3.6175 -1.16 -0.3646|N 3.129 -0.567 0.0831|N 4.2074 -0.5377 0.0737,4-3|C -1.3239 -0.6289 0.109,2-1|C -2.7622 -0.1673 0.063,0-2,3-1,6-1|C 0.9432 0.5179 -0.0921,1-1,2-1|C 1.6686 -0.6058 0.0952,4-1,8-2|H -1.1486 -1.3767 -0.6724,6-1|H -1.1536 -1.0919 1.0872,6-1|H -0.872 1.4078 -0.2397,2-1|H 1.2026 -1.5713 0.2606,9-1|H -4.6161 -0.9931 -0.4307,3-1|H -3.2936 -2.0855 -0.6264,3-1',
  '1-[(E)-ethylideneamino]ethanol|C4H9NO|22159529|3d|15|14|O -1.3685 -1.3021 -0.1872|N 0.3279 0.4832 -0.1215|C -0.972 -0.0307 0.3292,0-1,1-1|C -2.0334 0.9746 -0.101,2-1|C 1.3244 -0.2514 0.2295,1-2|C 2.7216 0.1266 -0.1491,4-1|H -0.9771 -0.0986 1.4244,2-1|H -2.0859 1.041 -1.1938,3-1|H -1.8173 1.9733 0.2917,3-1|H -3.0255 0.6685 0.248,3-1|H 1.2023 -1.178 0.8178,4-1|H 3.1585 -0.6823 -0.7402,5-1|H 3.3126 0.2529 0.7616,5-1|H 2.7348 1.0534 -0.7277,5-1|H -2.227 -1.5269 0.2105,0-1',
  '1-[2-(dihydroxyamino)ethylamino]ethane-1,1-diol|C4H12N2O4|21114792|3d|22|21|O -2.4823 -0.0601 1.4007|O -2.2525 1.3703 -0.4395|O 3.8447 -0.7134 -0.1223|O 2.719 1.3354 -0.2332|N -0.8959 -0.6179 -0.3207|N 2.7056 0.0251 0.3894,2-1,3-1|C 0.261 0.0384 0.271,4-1|C -2.1804 0.0149 0.0054,0-1,1-1,4-1|C 1.5456 -0.6438 -0.1896,5-1,6-1|C -3.2648 -0.749 -0.7611,7-1|H 0.2687 1.0933 -0.0263,6-1|H 0.1968 0.0024 1.3655,6-1|H -0.9176 -1.5972 -0.0372,4-1|H 1.5339 -1.6906 0.1403,8-1|H 1.6022 -0.6497 -1.2868,8-1|H -4.2575 -0.3256 -0.5648,9-1|H -3.1053 -0.6963 -1.8444,9-1|H -3.3065 -1.8012 -0.4565,9-1|H -3.4466 -0.1131 1.5078,0-1|H -3.1813 1.5936 -0.6172,1-1|H 4.3175 -0.8747 0.7116,2-1|H 2.8046 1.8887 0.5615,3-1',
  '1-[2-[amino(methyl)amino]ethyl]-1-methyl-hydrazine|C4H14N4|12171068|3d|22|21|N 1.8553 0.2258 -0.2994|N -1.8492 -0.2241 -0.2964|N 1.9122 1.0281 0.8901,0-1|N -1.9271 -1.0306 0.8899,1-1|C 0.5836 -0.4936 -0.3016,0-1|C -0.5793 0.4938 -0.2763,1-1,4-1|C 2.9821 -0.7063 -0.2968,0-1|C -2.9776 0.7069 -0.3095,1-1|H 0.5154 -1.1004 -1.2145,4-1|H 0.5456 -1.1875 0.5488,4-1|H -0.5399 1.1556 0.5993,5-1|H -0.5146 1.1358 -1.1652,5-1|H 2.9666 -1.3243 -1.2016,6-1|H 2.9785 -1.3745 0.573,6-1|H 3.934 -0.1622 -0.3064,6-1|H -2.9866 1.3744 0.5609,7-1|H -3.9286 0.1618 -0.3332,7-1|H -2.9498 1.3256 -1.2137,7-1|H 1.9627 0.4343 1.7175,2-1|H 2.764 1.5876 0.8824,2-1|H -1.9934 -0.4395 1.7181,3-1|H -2.7782 -1.5907 0.8647,3-1',
  '1-[[(E)-2-aminovinyl]amino]ethanol|C4H10N2O|20490939|3d|17|16|O -2.5643 0.943 0.0254|N -0.2866 0.3892 0.2396|N 3.334 -0.183 -0.159|C -1.5564 0.0085 -0.3457,0-1,1-1|C -1.9744 -1.3631 0.159,3-1|C 0.922 -0.0208 -0.2229,1-1|C 2.1257 0.2262 0.3036,2-1,5-2|H -1.4907 0.0133 -1.4396,3-1|H -2.0843 -1.3633 1.2496,4-1|H -1.244 -2.1324 -0.1109,4-1|H -2.947 -1.6477 -0.2567,4-1|H -0.3002 0.9313 1.0974,1-1|H 0.8479 -0.6185 -1.1269,5-1|H -3.394 0.6655 -0.3991,0-1|H 2.2205 0.8194 1.2071,6-1|H 4.1758 0.0767 0.3395,2-1|H 3.3918 -0.7457 -0.9984,2-1',
  '1-[amino(dimethyl)ammonio]ethanolate|C4H12N2O|10240777|3d|19|18|O 1.5408 -1.1283 -0.0015|N -0.6136 0.0157 -1.0E-4|N -1.2489 -1.1798 -0.4879,1-1|C 0.9014 -0.0578 -0.4539,0-1,1-1|C -0.855 0.0248 1.5007,1-1|C -1.3774 1.1535 -0.6621,1-1|C 1.6527 1.1719 0.1048,3-1|H 0.8419 0.1059 -1.54,3-1|H -0.3476 -0.8286 1.9604,4-1|H -0.4674 0.9633 1.906,4-1|H -1.9334 -0.0327 1.6866,4-1|H -1.0213 2.0983 -0.2437,5-1|H -1.201 1.1242 -1.7421,5-1|H -2.4457 1.041 -0.4448,5-1|H 1.189 2.1086 -0.2202,6-1|H 2.6877 1.1973 -0.2628,6-1|H 1.7005 1.1848 1.2007,6-1|H -0.7765 -1.995 -0.0968,2-1|H -1.1257 -1.2432 -1.4986,2-1',
  '1-[amino(methoxy)methylene]-2-methyl-isourea|C4H9N3O2|6850254|3d|18|17|O -1.1188 -0.8192 0.4465|O 1.827 0.3993 0.6676|N -0.1131 1.1373 -0.2813|N -2.4229 1.0143 0.3952|N 1.3083 -0.197 -1.5441|C -1.1679 0.5171 0.1554,0-1,2-2,3-1|C 1.0289 0.4028 -0.4355,1-1,2-1,4-2|C -1.9942 -1.6998 -0.2742,0-1|C 2.6527 -0.7548 0.8703,1-1|H -2.818 -1.996 0.3805,7-1|H -1.4246 -2.5902 -0.5533,7-1|H -2.3828 -1.2302 -1.1835,7-1|H 2.137 -1.6733 0.5721,8-1|H 2.882 -0.8205 1.9374,8-1|H 3.5892 -0.6363 0.3184,8-1|H -2.6376 1.9918 0.231,3-1|H -3.1664 0.4332 0.7667,3-1|H 2.2136 -0.67 -1.4876,4-1',
  '1-[amino(methyl)amino]ethanol|C3H10N2O|23330307|3d|16|15|O -0.9526 -1.091 -0.8059|N 0.6764 0.3472 0.3122|N 0.9371 0.9092 -0.9848,1-1|C -0.6476 -0.3 0.3445,0-1,1-1|C -1.7679 0.7258 0.5174,3-1|C 1.7546 -0.5912 0.6165,1-1|H -0.6933 -0.9672 1.2146,3-1|H -1.8477 1.381 -0.3573,4-1|H -2.7358 0.2219 0.6182,4-1|H -1.6092 1.3441 1.4068,4-1|H 2.7277 -0.0856 0.613,5-1|H 1.7981 -1.4272 -0.092,5-1|H 1.6262 -1.0052 1.6232,5-1|H 1.0231 0.1678 -1.6792,2-1|H 1.8275 1.4047 -0.9724,2-1|H -1.8186 -1.5075 -0.6566,0-1',
  '1-[amino(methyl)amino]ethylamine|C3H11N3|19027351|3d|17|16|N 0.6782 0.0231 0.3227|N -1.3791 -1.2636 0.0584|N 1.3331 1.2421 -0.0919,0-1|C -0.6493 -0.0465 -0.327,0-1,1-1|C -1.5389 1.1355 0.0928,3-1|C 1.556 -1.0906 -0.0549,0-1|H -0.5444 -0.0437 -1.4198,3-1|H -2.542 1.0454 -0.3413,4-1|H -1.6502 1.1922 1.1822,4-1|H -1.1337 2.0918 -0.2555,4-1|H 2.5416 -0.9851 0.4148,5-1|H 1.6988 -1.1621 -1.14,5-1|H 1.1523 -2.0445 0.3012,5-1|H -1.5401 -1.2579 1.0649,1-1|H -2.3008 -1.2665 -0.3771,1-1|H 1.5603 1.2007 -1.0849,2-1|H 2.2165 1.3406 0.4067,2-1',
  '1-[amino(methyl)amino]propan-2-ol|C4H12N2O|23458233|3d|19|18|O 2.3305 -0.8776 0.1451|N -1.2054 0.2201 -0.0047|N -1.6073 -0.1491 -1.2764,1-1|C -0.0386 -0.5539 0.3963,1-1|C 1.2425 -0.0563 -0.2778,0-1,3-1|C 1.5859 1.384 0.0804,4-1|C -2.3076 0.0327 0.9372,1-1|H 0.115 -0.4726 1.4821,3-1|H -0.1693 -1.6301 0.2115,3-1|H 1.1667 -0.1586 -1.3664,4-1|H 1.7104 1.4991 1.1628,5-1|H 0.8171 2.0835 -0.2607,5-1|H 2.5383 1.6759 -0.3759,5-1|H -3.1809 0.6259 0.6401,6-1|H -2.0222 0.3829 1.9359,6-1|H -2.6169 -1.0166 1.0178,6-1|H 3.1264 -0.579 -0.3272,0-1|H -2.358 0.4556 -1.6065,2-1|H -1.9731 -1.1005 -1.2924,2-1',
  '1-[amino(methyl)amino]propylamine|C4H13N3|19736118|3d|20|19|N -0.8993 -0.2294 0.3057|N 0.4548 1.7537 -0.052|N -1.2105 -1.5322 -0.2393,0-1|C 0.1445 0.3976 -0.535,0-1,1-1|C 1.4709 -0.3982 -0.5798,3-1|C 2.1841 -0.5342 0.7621,4-1|C -2.1445 0.5426 0.3383,0-1|H -0.2223 0.4954 -1.5659,3-1|H 1.2951 -1.4008 -0.9884,4-1|H 2.1579 0.0875 -1.286,4-1|H 2.5309 0.4319 1.1404,5-1|H 3.0663 -1.173 0.6479,5-1|H 1.5372 -0.9929 1.5158,5-1|H 0.7371 1.7156 0.9257,1-1|H 1.2456 2.1354 -0.5691,1-1|H -2.9088 0.0214 0.9278,6-1|H -2.5517 0.7238 -0.6639,6-1|H -1.9968 1.5103 0.8297,6-1|H -1.6721 -1.4346 -1.1432,2-1|H -1.8691 -2.0089 0.3754,2-1',
  '1-[ethyl(hydroxy)amino]ethanol|C4H11NO2|18430381|3d|18|17|O 1.3473 -1.1986 -0.6665|O -0.294 1.0181 -0.962|N -0.2568 0.3373 0.3209,1-1|C 1.061 -0.3061 0.4113,0-1,2-1|C -1.34 -0.6376 0.2553,2-1|C 2.1745 0.7376 0.4785,3-1|C -2.692 0.0493 0.1624,4-1|H 1.0945 -0.8938 1.3366,3-1|H -1.2278 -1.3182 -0.5979,4-1|H -1.3314 -1.2513 1.1641,4-1|H 2.2645 1.2938 -0.4612,5-1|H 3.1419 0.2491 0.6414,5-1|H 2.0094 1.4476 1.2953,5-1|H -2.843 0.7414 0.998,6-1|H -2.8061 0.6083 -0.7721,6-1|H -3.493 -0.6965 0.1994,6-1|H 2.2167 -1.5985 -0.4941,0-1|H -0.4343 1.9305 -0.6562,1-1',
  '1-[hydroxy(1-hydroxyethyl)amino]ethanol|C4H11NO3|19431199|3d|19|18|O 1.4478 0.8578 -1.0318|O -1.4211 1.4826 0.2088|O 0.3014 -1.5297 -0.6527|N -0.038 -0.4897 0.3098,2-1|C 1.1146 0.4264 0.2903,0-1,3-1|C -1.2653 0.1279 -0.2245,1-1,3-1|C 2.3696 -0.2464 0.851,4-1|C -2.5091 -0.6289 0.2491,5-1|H 0.9068 1.3112 0.9025,4-1|H -1.2425 0.1525 -1.3214,5-1|H 2.7089 -1.0719 0.2153,6-1|H 2.1976 -0.6275 1.8627,6-1|H 3.1975 0.4706 0.8928,6-1|H -2.5934 -0.5996 1.3415,7-1|H -2.4891 -1.6745 -0.0737,7-1|H -3.4171 -0.1626 -0.1489,7-1|H 2.1782 1.4956 -0.9579,0-1|H -2.2215 1.8371 -0.2147,1-1|H 0.2626 -2.3062 -0.0686,2-1',
  '1-[hydroxy(methoxy)amino]acetone|C4H9NO3|45085141|3d|17|16|O 1.9464 -0.7099 0.1423|O 0.8251 1.1877 0.9434|O -1.6682 1.0472 -0.7385|N 0.782 0.1414 -0.062,0-1,1-1|C -0.3538 -0.6885 0.3209,3-1|C -1.6365 -0.03 -0.1449,2-2,4-1|C -2.9089 -0.7771 0.1642,5-1|C 3.0141 -0.1708 -0.6254,0-1|H -0.2963 -1.6578 -0.1885,4-1|H -0.3996 -0.8597 1.4025,4-1|H -3.0117 -0.8933 1.2459,6-1|H -3.7679 -0.2157 -0.214,6-1|H -2.8861 -1.7561 -0.3206,6-1|H 3.8824 -0.8256 -0.5102,7-1|H 3.2854 0.8276 -0.2677,7-1|H 2.7474 -0.1344 -1.6868,7-1|H 0.8686 1.9656 0.362,1-1',
  '1-[methoxy(methyl)amino]ethenol|C4H9NO2|11367044|3d|16|15|O 1.4671 0.1804 -0.4531|O -0.9181 1.5267 -0.3879|N 0.2631 -0.5151 -0.287,0-1|C 0.4569 -1.9279 -0.0077,2-1|C -0.9224 0.1753 -0.057,1-1,2-1|C 1.6966 0.9253 0.7412,0-1|C -2.0432 -0.3647 0.4515,4-2|H -0.3318 -2.5319 -0.4681,3-1|H 0.4635 -2.1108 1.0717,3-1|H 1.4112 -2.2769 -0.4173,3-1|H 1.3734 0.3938 1.6439,5-1|H 1.2349 1.9145 0.6848,5-1|H 2.7771 1.0798 0.8248,5-1|H -2.9357 0.2337 0.6054,6-1|H -2.1058 -1.4104 0.7315,6-1|H -1.7925 1.8994 -0.1821,1-1',
  '1-[methoxy(methyl)phosphoryl]ethylene|C4H9O2P|6454580|3d|16|15|P 0.0016 -0.4867 -0.084|O -1.1691 0.3999 -0.78,0-1|O 0.4127 -1.6253 -0.9828,0-2|C -0.811 -1.138 1.3832,0-1|C 1.1732 0.6309 0.5627,0-1|C -1.9381 1.3344 -0.0437,1-1|C 2.3307 0.8848 -0.0554,4-2|H -1.1335 -0.3423 2.0604,3-1|H -1.6867 -1.7274 1.097,3-1|H -0.1232 -1.7899 1.93,3-1|H 0.9766 1.1469 1.4982,4-1|H -1.3078 1.9219 0.6276,5-1|H -2.7079 0.8103 0.528,5-1|H -2.427 2.0124 -0.748,5-1|H 3.0417 1.5841 0.37,6-1|H 2.5848 0.4018 -0.9921,6-1',
  '1-acetamido-3-amino-urea|C3H8N4O2|20655906|3d|17|16|O 1.8154 1.2557 -0.6687|O -1.0539 -1.0193 -0.8724|N 1.0938 -0.4315 0.7566|N -0.1479 0.1254 0.9279,2-1|N -2.3552 0.4328 0.3888|N -3.4877 0.2046 -0.3645,4-1|C 2.0065 0.2058 -0.0593,0-2,2-1|C -1.1756 -0.226 0.0612,1-2,3-1,4-1|C 3.3047 -0.5475 -0.1696,6-1|H -0.2637 0.7755 1.6974,3-1|H 1.2758 -1.3036 1.242,2-1|H 3.2302 -1.2741 -0.9831,8-1|H 4.1159 0.1546 -0.3814,8-1|H 3.5358 -1.0712 0.7625,8-1|H -2.4109 1.0798 1.1683,4-1|H -3.7989 1.1103 -0.7129,5-1|H -4.2118 -0.1132 0.2785,5-1',
  '1-acetamido-3-methyl-urea|C4H9N3O2|22082406|3d|18|17|O 1.044 0.9608 -0.9508|O -1.8205 -1.3054 -0.5819|N 0.1358 -0.0463 0.9299|N -1.1078 0.4895 0.7128,2-1|N 2.3472 -0.3853 0.4185|C 1.1635 0.243 0.0417,0-2,2-1,4-1|C -2.0152 -0.2133 -0.0547,1-2,3-1|C 3.5775 -0.2586 -0.3272,4-1|C -3.3245 0.5156 -0.1883,6-1|H 0.2517 -0.6342 1.7478,2-1|H -1.3023 1.3876 1.1427,3-1|H 2.3371 -0.9921 1.2324,4-1|H 3.6488 -1.1035 -1.0166,7-1|H 4.4126 -0.2881 0.3764,7-1|H 3.5952 0.6777 -0.8903,7-1|H -3.152 1.5636 -0.4497,8-1|H -3.9244 0.0529 -0.9769,8-1|H -3.87 0.461 0.7578,8-1',
  '1-acetonyl-1-nitroso-urea|C4H7N3O3|119557|3d|17|16|O 2.9351 -0.6209 0.3405|O -1.3295 -1.9173 0.4066|O 0.0371 2.4707 0.1326|N -0.5478 0.2691 0.3156|N -0.8724 1.6719 -0.1158,2-2,3-1|N -2.6875 -0.3505 -0.5239|C 0.7121 -0.0019 0.9394,3-1|C 1.7946 -0.3672 -0.0554,0-2,6-1|C 1.4678 -0.4151 -1.5257,7-1|C -1.5095 -0.7388 0.0861,1-2,3-1,5-1|H 1.0436 0.8492 1.5424,6-1|H 0.5954 -0.8613 1.6095,6-1|H 2.3624 -0.7125 -2.0819,8-1|H 0.6908 -1.1577 -1.7188,8-1|H 1.1634 0.5714 -1.881,8-1|H -2.8881 0.6011 -0.8088,5-1|H -3.4145 -1.0327 -0.7135,5-1',
  '1-acetonyl-3-nitroso-urea|C4H7N3O3|21116812|3d|17|16|O 3.7216 -0.0587 0.2773|O -0.5681 -0.9554 1.1594|O -4.0309 0.612 -0.2028|N 0.332 -0.3381 -0.887|N -1.886 0.0996 -0.4335|N -3.0813 0.089 0.3888,2-2,4-1|C 1.6557 -0.8222 -0.6351,3-1|C 2.553 0.2211 -0.0015,0-2,6-1|C 2.0068 1.5958 0.286,7-1|C -0.7028 -0.4431 0.0484,1-2,3-1,4-1|H 1.6109 -1.6912 0.0283,6-1|H 2.0881 -1.1123 -1.5971,6-1|H 0.1399 0.1197 -1.7729,3-1|H 1.2202 1.5369 1.0415,8-1|H 2.8095 2.2306 0.6736,8-1|H 1.6286 2.0496 -0.6334,8-1|H -1.9707 0.5168 -1.3536,4-1',
  '1-acetyl-1-(methylamino)urea|C4H9N3O2|17993151|3d|18|17|O 1.4053 -1.6923 -0.2356|O -1.3078 -1.7798 -0.2266|N 0.0048 0.1355 0.1887|N -0.1003 1.5161 0.4991,2-1|N -2.3555 0.1895 0.2167|C 1.2595 -0.4968 0.0337,0-2,2-1|C -1.2163 -0.5808 0.041,1-2,2-1,4-1|C -0.1624 2.3262 -0.7135,3-1|C 2.4726 0.3824 0.1965,5-1|H 0.6861 1.7934 1.0804,3-1|H -1.0409 2.0848 -1.3204,7-1|H 0.7265 2.214 -1.34,7-1|H -0.2419 3.3818 -0.435,7-1|H 2.5157 0.7963 1.2072,8-1|H 3.3727 -0.2243 0.0513,8-1|H 2.4901 1.1794 -0.5477,8-1|H -2.3058 1.1677 0.4787,4-1|H -3.2808 -0.2165 0.1258,4-1',
  '1-acetylphosphinoethanone|C4H7O2P|12726364|3d|14|13|P 3.0E-4 0.0707 1.2422|O -1.6897 -1.1768 -0.3268|O 1.6881 -1.1771 -0.326|C -1.3946 -0.0543 0.0598,0-1,1-2|C 1.3959 -0.0543 0.0613,0-1,2-2|C -2.1079 1.1962 -0.3542,3-1|C 2.1079 1.1956 -0.3563,4-1|H 2.0E-4 1.4748 1.4216,0-1|H -1.4063 1.8912 -0.8232,5-1|H -2.8866 0.9465 -1.0807,5-1|H -2.5773 1.6642 0.5151,5-1|H 2.8971 0.9428 -1.0703,6-1|H 2.5643 1.6748 0.5137,6-1|H 1.4083 1.8821 -0.8405,6-1',
  '1-allophanoyl-3-methyl-urea|C4H8N4O3|19364550|3d|19|18|O 2.2696 1.3115 -5.0E-4|O -0.5374 1.4898 6.0E-4|O -3.3051 0.9365 -6.0E-4|N 0.7499 -0.4561 5.0E-4|N 3.0127 -0.8898 1.0E-4|N -1.5549 -0.6096 5.0E-4|N -3.7459 -1.3187 -3.0E-4|C 2.036 0.104 -1.0E-4,0-2,3-1,4-1|C -0.4556 0.263 8.0E-4,1-2,3-1,5-1|C 4.4294 -0.6065 -5.0E-4,4-1|C -2.8989 -0.224 -3.0E-4,2-2,5-1,6-1|H 0.6862 -1.4699 0.0014,3-1|H 2.7198 -1.8611 -0.0365,4-1|H -1.3597 -1.6064 7.0E-4,5-1|H 4.7973 -0.706 -1.0246,9-1|H 4.9272 -1.3391 0.6391,9-1|H 4.6262 0.4041 0.3652,9-1|H -3.3903 -2.2687 0,6-1|H -4.7537 -1.2024 -8.0E-4,6-1',
  '1-allyl-1-methyl-hydrazine|C4H10N2|542409|3d|16|15|N 0.9909 -0.0087 -0.3411|N 0.8171 1.3633 0.0454,0-1|C -0.1511 -0.7698 0.1603,0-1|C 2.2416 -0.507 0.2296,0-1|C -1.4413 -0.2719 -0.4147,2-1|C -2.4572 0.1941 0.3204,4-2|H -0.1872 -0.7601 1.259,2-1|H -0.045 -1.8202 -0.1399,2-1|H 2.4032 -1.5512 -0.0616,3-1|H 2.2596 -0.4516 1.3249,3-1|H 3.0964 0.061 -0.1563,3-1|H -1.557 -0.3065 -1.4955,4-1|H 0.8816 1.4582 1.0586,1-1|H 1.5714 1.9253 -0.3468,1-1|H -3.3695 0.5347 -0.157,5-1|H -2.3988 0.2455 1.402,5-1',
  '1-allyl-1-nitroso-urea|C4H7N3O2|96019|3d|16|15|O 1.7162 1.6444 -0.2221|O -0.9133 -2.1345 -0.1787|N 0.3294 -0.217 -0.233|N 0.1978 -1.666 0.092,1-2,2-1|N 2.5435 -0.3177 0.572|C -0.8144 0.4748 -0.8123,2-1|C -1.6521 1.0377 0.2871,5-1|C 1.5335 0.4479 0.0202,0-2,2-1,4-1|C -2.9406 0.7305 0.4749,6-2|H -0.4504 1.3055 -1.4282,5-1|H -1.3707 -0.1904 -1.4818,5-1|H -1.1882 1.7526 0.9623,6-1|H 2.4491 -1.3025 0.7916,4-1|H 3.4446 0.0991 0.7824,4-1|H -3.4998 1.1799 1.2882,8-1|H -3.4566 0.0304 -0.1728,8-1',
  '1-allyl-2-methyl-hydrazine|C4H10N2|12704953|3d|16|15|N -0.5717 -0.2556 0.1993|N -1.7562 0.4543 -0.1909,0-1|C 0.5659 0.6409 0.0416,0-1|C 1.8133 -0.0908 0.4202,2-1|C -2.8905 -0.4502 -0.0573,1-1|C 2.8393 -0.2986 -0.4129,3-2|H 0.6308 1.0117 -0.9895,2-1|H 0.4666 1.5107 0.703,2-1|H -0.4519 -1.0552 -0.424,0-1|H -1.8937 1.2469 0.4364,1-1|H 1.8913 -0.4626 1.4393,3-1|H -3.0058 -0.8086 0.9718,4-1|H -2.7978 -1.3119 -0.7275,4-1|H -3.8092 0.0781 -0.3315,4-1|H 3.7211 -0.8321 -0.0754,5-1|H 2.8195 0.055 -1.4378,5-1',
  '1-allyl-3-amino-urea|C4H9N3O|23273376|3d|17|16|O 0.712 -1.0898 -0.7154|N -0.1141 0.9846 -0.0848|N 2.0687 0.4444 0.3797|N 3.1649 -0.3928 0.3684,2-1|C -1.4538 0.8013 -0.5926,1-1|C 0.8762 0.0103 -0.1883,0-2,1-1,2-1|C -2.3037 0.2033 0.4786,4-1|C -2.9502 -0.9614 0.3544,6-2|H -1.8406 1.7869 -0.8695,4-1|H -1.4204 0.1765 -1.4915,4-1|H 0.1098 1.8562 0.3859,1-1|H -2.4119 0.7598 1.4064,6-1|H 2.1615 1.361 0.8045,2-1|H -3.5599 -1.3406 1.1672,7-1|H -2.8831 -1.5536 -0.5514,7-1|H 3.4589 -0.5084 1.3374,3-1|H 3.9185 0.1128 -0.0957,3-1',
  '1-allyl-3-hydroxy-urea|C4H8N2O2|21562041|3d|16|15|O -0.7226 1.0645 -0.7031|O -3.1314 0.4409 0.3312|N 0.116 -1.0004 -0.0671|N -2.062 -0.4626 0.3948,1-1|C 1.4463 -0.8021 -0.5904,2-1|C 2.3009 -0.1898 0.4691,4-1|C -0.8782 -0.0329 -0.168,0-2,2-1,3-1|C 2.931 0.9825 0.3336,5-2|H 1.8425 -1.784 -0.8671,4-1|H 1.397 -0.1823 -1.4921,4-1|H -0.0979 -1.8722 0.408,2-1|H 2.4268 -0.7419 1.3972,5-1|H -2.171 -1.2705 0.9961,3-1|H 3.5452 1.3722 1.1381,7-1|H 2.8459 1.5709 -0.5732,7-1|H -3.5827 0.117 -0.4667,1-1',
  '1-amidino-1,3-dimethyl-urea|C4H10N4O|20307017|3d|19|18|O -1.6131 1.5235 -0.0284|N 0.5304 0.5483 -0.024|N -1.4482 -0.7678 0.0078|N 2.7913 -0.3499 -0.0078|N 0.9651 -1.7791 0.0076|C -0.9054 0.5118 -0.0171,0-2,1-1,2-1|C 1.1204 1.8871 0.0517,1-1|C 1.4316 -0.5629 -0.0119,1-1,3-1,4-2|C -2.8722 -1.0109 0.0222,2-1|H 1.7527 2.044 -0.8281,6-1|H 1.74 1.9536 0.9519,6-1|H 0.3722 2.6821 0.0874,6-1|H -0.8416 -1.5757 0.0678,2-1|H -3.2446 -0.8355 1.0347,8-1|H -3.0527 -2.0488 -0.2667,8-1|H -3.3742 -0.3341 -0.6741,8-1|H 3.4383 -1.1313 0.0065,3-1|H 3.2062 0.5741 -0.0261,3-1|H 1.7529 -2.4359 0.0188,4-1',
  '1-amidino-1-ethyl-urea|C4H10N4O|20393979|3d|19|18|O 2.2958 -0.0278 0.2786|N -0.0030 0.1732 -0.2078|N -2.431 0.319 -0.1265|N 1.1471 -1.9068 -0.259|N -1.3622 -1.6589 0.4363|C 0.1457 1.5614 -0.6528,1-1|C 0.2673 2.5071 0.53,5-1|C -1.282 -0.4201 0.0417,1-1,2-1,4-2|C 1.2225 -0.547 -0.0405,0-2,1-1,3-1|H 1.0494 1.6411 -1.2687,5-1|H -0.6986 1.848 -1.2856,5-1|H -0.6229 2.4593 1.1656,6-1|H 1.133 2.262 1.1532,6-1|H 0.3816 3.5379 0.1807,6-1|H -3.3424 -0.092 0.0461,2-1|H -2.4228 1.2985 -0.3832,2-1|H 0.2966 -2.3605 -0.5735,3-1|H 1.9657 -2.4971 -0.1549,3-1|H -2.3503 -1.9025 0.5647,4-1',
  '1-amidino-1-methyl-urea|C3H8N4O|20434445|3d|16|15|O -2.2964 0.4079 -0.4314|N 0.0103 0.5051 0.05|N 2.4421 0.4337 -0.0144|N -1.3104 -1.4288 0.4593|N 1.2122 -1.5193 -0.226|C -0.0223 1.9587 0.2321,1-1|C 1.2355 -0.2268 -0.0651,1-1,2-1,4-2|C -1.271 -0.1305 -0.0045,0-2,1-1,3-1|H 0.3734 2.4272 -0.6739,5-1|H 0.6242 2.2247 1.0736,5-1|H -1.0333 2.326 0.4261,5-1|H 3.3189 -0.0698 -0.0965,2-1|H 2.5028 1.4395 0.0943,2-1|H -0.5016 -1.8857 0.8658,3-1|H -2.1755 -1.9589 0.4503,3-1|H 2.1767 -1.8623 -0.2908,4-1',
  '1-amidino-1-methylol-urea|C3H8N4O2|21452040|3d|17|16|O 0.3708 2.3976 0.5167|O 2.2889 -0.0851 0.2825|N -0.0031 0.1831 -0.2007|N -2.4289 0.4116 -0.1156|N 1.0914 -1.9305 -0.2658|N -1.4292 -1.6067 0.4161|C 0.2107 1.571 -0.6277,0-1,2-1|C -1.3039 -0.3661 0.0382,2-1,3-1,5-2|C 1.2034 -0.5748 -0.0437,1-2,2-1,4-1|H 1.1211 1.6372 -1.2328,6-1|H -0.6332 1.9317 -1.2198,6-1|H -3.3531 0.0282 0.0525,3-1|H -2.3874 1.394 -0.358,3-1|H 0.228 -2.3596 -0.5799,4-1|H 1.8937 -2.5432 -0.1644,4-1|H 0.5176 3.3036 0.1953,0-1|H -2.4255 -1.8161 0.5413,5-1',
  '1-amino-1,1-dichloro-propan-2-ol|C3H7Cl2NO|18678281|3d|14|13|Cl -1.6451 -1.2624 0.4377|Cl -0.7404 0.524 -1.6726|O 1.3182 -1.3627 -0.2529|N -1.1084 1.2527 0.7991|C 0.8782 -0.1993 0.4521,2-1|C -0.5765 0.1194 0.0569,0-1,1-1,3-1,4-1|C 1.8741 0.9284 0.1796,4-1|H 0.9198 -0.4426 1.5218,4-1|H 1.9554 1.1493 -0.8895,6-1|H 2.8772 0.6257 0.5016,6-1|H 1.6152 1.8456 0.7153,6-1|H -0.5864 2.0961 0.5689,3-1|H -0.9809 1.0997 1.7983,3-1|H 2.2166 -1.5715 0.0552,2-1',
  '1-amino-1,1-dihydroxy-acetone|C3H7NO3|18920802|3d|14|13|O 1.3179 -1.2234 0.0151|O 1.0396 0.7532 -1.166|O -1.3813 -1.2791 0.0137|N 0.97 0.8027 1.1869|C 0.6549 0.0261 -0.0095,0-1,1-1,3-1|C -0.8677 -0.1586 -0.0043,2-2,4-1|C -1.7334 1.0792 -0.036,5-1|H -1.4436 1.7174 -0.874,6-1|H -2.7788 0.7873 -0.1733,6-1|H -1.645 1.6258 0.9056,6-1|H 0.735 0.2604 2.0175,3-1|H 1.9761 0.9593 1.2281,3-1|H 1.8882 -1.2292 0.8018,0-1|H 1.4648 1.5707 -0.857,1-1',
  '1-amino-1,2-dimethyl-guanidine|C3H10N4|10034592|3d|17|16|N 1.07 0.1415 0.0532|N 2.0167 -0.8774 -0.1025,0-1|N -1.2071 0.7133 -0.0243|N -0.5293 -1.5719 0.066|C -0.2857 -0.2105 0.0261,0-1,2-2,3-1|C 1.5348 1.5188 0.0279,0-1|C -2.5994 0.2862 -0.0462,2-1|H 0.9887 2.1255 0.7579,5-1|H 1.386 1.9495 -0.9676,5-1|H 2.5996 1.5899 0.2757,5-1|H 2.4292 -0.7956 -1.0309,1-1|H 2.7733 -0.7277 0.5635,1-1|H 0.2379 -2.2341 0.109,3-1|H -1.4663 -1.958 0.0553,3-1|H -2.8196 -0.3222 -0.9295,6-1|H -3.2412 1.1717 -0.0921,6-1|H -2.8656 -0.2628 0.8629,6-1',
  '1-amino-1,3,3-trimethyl-urea|C4H11N3O|21718274|3d|19|18|O 0.0262 -1.8176 -0.0156|N -1.1984 0.1326 -0.0952|N 1.1966 0.1512 0.1049|N 1.2476 1.404 0.7186,2-1|C 0.0087 -0.579 -2.0E-4,0-2,1-1,2-1|C -2.4628 -0.4012 0.4077,1-1|C -1.2786 1.455 -0.7019,1-1|C 2.4606 -0.345 -0.4182,2-1|H -2.8906 0.3112 1.1186,5-1|H -2.3015 -1.3584 0.9105,5-1|H -3.1458 -0.5448 -0.4341,5-1|H -2.1454 1.4857 -1.3698,6-1|H -0.3908 1.6806 -1.2982,6-1|H -1.4087 2.2019 0.0863,6-1|H 2.9134 0.4178 -1.059,7-1|H 2.3024 -1.2543 -1.0051,7-1|H 3.1271 -0.5716 0.4194,7-1|H 0.5826 1.3877 1.4917,3-1|H 2.1646 1.4993 1.1546,3-1',
  '1-amino-1,3-dimethyl-urea|C3H9N3O|304021|3d|16|15|O -0.4663 -1.5671 -1.0E-4|N 1.0619 0.1748 0|N -1.2397 0.6056 0|N 1.2871 1.5518 -1.0E-4,1-1|C -0.233 -0.3558 -1.0E-4,0-2,1-1,2-1|C 2.235 -0.682 2.0E-4,1-1|C -2.6449 0.2728 1.0E-4,2-1|H 2.8297 -0.4722 0.8945,5-1|H 2.8299 -0.4723 -0.894,5-1|H 1.9573 -1.7392 3.0E-4,5-1|H -0.9734 1.5844 0.043,2-1|H -2.9551 0.084 1.0309,6-1|H -2.8231 -0.6197 -0.6052,6-1|H -3.2032 1.1194 -0.4057,6-1|H 1.859 1.7648 -0.8164,3-1|H 1.8579 1.7649 0.8168,3-1',
  '1-amino-1-(1-hydroxyethyl)guanidine|C3H10N4O|23055018|3d|18|17|O 2.2044 -0.3879 0.8629|N -0.0391 -0.384 0.0315|N 0.0975 -1.7151 -0.3864,1-1|N -1.414 1.5145 0.349|N -2.4065 -0.5382 -0.1129|C 1.1805 0.3964 0.2486,0-1,1-1|C 1.698 0.9465 -1.0753,5-1|C -1.3208 0.1677 0.0826,1-1,3-1,4-2|H 1.0049 1.2163 0.9506,5-1|H 1.9817 0.1353 -1.7552,6-1|H 0.9483 1.5672 -1.5755,6-1|H 2.5984 1.5492 -0.9142,6-1|H -0.6302 -2.2728 0.0601,2-1|H 0.9798 -2.0823 -0.0307,2-1|H 2.9855 0.181 0.9719,0-1|H -2.3227 1.9619 0.4133,3-1|H -0.6172 2.1384 0.362,3-1|H -3.2197 0.0814 -0.027,4-1',
  '1-amino-1-(2-cyanoacetyl)urea|C4H6N4O2|21691933|3d|16|15|O -1.0312 -1.6735 0.0793|O 1.5129 1.7609 0.465|N 0.9892 -0.5044 0.0678|N 1.6497 -1.7473 0.1504,2-1|N 3.0541 0.4427 -0.5659|N -3.7767 0.4056 -0.1226|C -0.4241 -0.5994 0.0377,0-2,2-1|C -1.1673 0.722 -0.0486,6-1|C 1.8182 0.6509 0.0275,1-2,2-1,4-1|C -2.6249 0.5424 -0.0905,5-3,7-1|H -0.9149 1.3217 0.8319,7-1|H -0.8335 1.2561 -0.9444,7-1|H 1.3464 -2.3013 -0.6498,3-1|H 1.2965 -2.2197 0.9819,3-1|H 3.3176 -0.4654 -0.933,4-1|H 3.7304 1.194 -0.652,4-1',
  '1-amino-1-(2-hydroxyethyl)-2-methyl-guanidine|C4H12N4O|18960700|3d|21|20|O 2.7339 0.2883 0.8998|N 0.342 -0.5277 -0.3497|N 0.7897 -1.853 -0.3076,1-1|N -1.5109 0.9082 -0.1975|N -1.6526 -1.3457 0.5702|C 1.2117 0.471 -0.9492,1-1|C 1.9734 1.2148 0.1346,0-1,5-1|C -0.9891 -0.2715 0.0044,1-1,3-2,4-1|C -2.8982 1.1155 0.1949,3-1|H 0.6432 1.1772 -1.5648,5-1|H 1.9276 -0.0189 -1.6221,5-1|H 1.2888 1.7386 0.8097,6-1|H 2.6565 1.9439 -0.3119,6-1|H 0.8032 -2.2193 -1.2586,2-1|H 1.7551 -1.8637 0.0189,2-1|H -2.6182 -1.291 0.8731,4-1|H -1.1816 -2.2345 0.7015,4-1|H 3.2088 0.8 1.5768,0-1|H -3.0358 0.9782 1.2724,8-1|H -3.5751 0.4549 -0.3566,8-1|H -3.1833 2.1455 -0.0416,8-1',
  '1-amino-1-(2-hydroxyethyl)guanidine|C3H10N4O|15114687|3d|18|17|O 2.4497 -0.3121 -0.8391|N -0.1411 -0.367 0.3447|N -0.1386 -1.7647 0.3938,1-1|N -2.2778 -0.5378 -0.6347|N -1.4922 1.5563 0.021|C 0.9762 0.3457 0.9401,1-1|C 1.9307 0.8151 -0.1447,0-1,5-1|C -1.307 0.2645 -0.081,1-1,3-1,4-2|H 1.512 -0.3131 1.6356,5-1|H 0.6251 1.2009 1.5286,5-1|H 2.7718 1.3574 0.2973,6-1|H 1.4392 1.4736 -0.8682,6-1|H 0.8005 -2.1042 0.191,2-1|H -0.3468 -2.0533 1.349,2-1|H -3.154 -0.1539 -0.9714,3-1|H -2.1443 -1.5394 -0.722,3-1|H 1.7023 -0.749 -1.2819,0-1|H -2.4171 1.7845 -0.3597,4-1',
  '1-amino-1-(2-hydroxyethyl)urea|C3H9N3O2|437108|3d|17|16|O -3.1803 0.3835 0.1225|O 1.1514 1.6745 -0.1804|N 0.3536 -0.5041 -0.2217|N 0.6492 -1.85 -0.0038,2-1|N 2.554 -0.0233 0.4129|C -0.993 -0.1906 -0.6671,2-1|C -1.8674 0.0433 0.5484,0-1,5-1|C 1.3325 0.4667 -0.0108,1-2,2-1,4-1|H -1.385 -1.0006 -1.2936,5-1|H -0.9715 0.7115 -1.2895,5-1|H -1.4869 0.8678 1.1602,6-1|H -1.9298 -0.8445 1.1863,6-1|H 0.5283 -2.3338 -0.8926,3-1|H -0.0585 -2.2218 0.6279,3-1|H -3.5229 -0.3641 -0.3965,0-1|H 2.7061 -1.0163 0.5535,4-1|H 3.3355 0.5969 0.596,4-1',
  '1-amino-1-(dimethylamino)ethanol|C4H12N2O|22601045|3d|19|18|O -0.7323 0.0595 -1.4412|N 0.8309 -0.0128 0.4211|N -1.2709 1.1988 0.5811|C -0.5887 0.04 -0.0172,0-1,1-1,2-1|C -1.3779 -1.1889 0.4719,3-1|C 1.6176 1.1438 -0.0266,1-1|C 1.5214 -1.2404 0.0108,1-1|H -1.2725 -1.3447 1.5518,4-1|H -1.0686 -2.1023 -0.049,4-1|H -2.4481 -1.087 0.2484,4-1|H 1.189 2.0833 0.3378,5-1|H 1.6878 1.1963 -1.1188,5-1|H 2.6344 1.0989 0.3806,5-1|H 1.0855 -2.124 0.4869,6-1|H 2.5682 -1.2224 0.337,6-1|H 1.5079 -1.3803 -1.0757,6-1|H -1.2432 1.1213 1.5971,2-1|H -2.2562 1.1947 0.3211,2-1|H -1.6585 0.2847 -1.6324,0-1',
  '1-amino-1-carbamoyl-urea|C2H6N4O2|18944669|3d|14|13|O 2.3436 -0.469 -0.0319|O -1.3383 1.3993 0.419|N 0.0127 -0.4739 0.0716|N -0.0497 -1.8649 0.2424,2-1|N 1.2432 1.5155 -0.223|N -2.2788 -0.4831 -0.4592|C 1.2724 0.1426 -0.0587,0-2,2-1,4-1|C -1.2052 0.2335 0.0398,1-2,2-1,5-1|H 0.424 -2.2844 -0.5568,3-1|H 0.5139 -2.0902 1.0614,3-1|H 0.3851 2.0527 -0.2672,4-1|H 2.106 2.0406 -0.3219,4-1|H -2.1736 -1.4417 -0.774,5-1|H -3.2028 -0.0699 -0.5265,5-1',
  '1-amino-1-chloro-propan-1-ol|C3H8ClNO|20472543|3d|14|13|Cl 0.7136 1.6544 0.1248|O 0.3961 -0.4379 -1.3973|N 1.5254 -0.7497 0.6702|C -0.9113 -0.4995 0.6328|C 0.4192 -0.0971 -0.0181,0-1,1-1,2-1,3-1|C -2.143 0.1298 -0.0123,3-1|H -0.9071 -0.2516 1.7021,3-1|H -1.0312 -1.5888 0.5589,3-1|H -2.2057 -0.1158 -1.0769,5-1|H -2.1436 1.2184 0.0929,5-1|H -3.0499 -0.2487 0.4709,5-1|H 1.4371 -1.7604 0.5742,2-1|H 2.3993 -0.4951 0.2126,2-1|H 1.2417 -0.1377 -1.7709,1-1',
  '1-amino-1-chloro-urea|CH4ClN3O|19692616|3d|10|9|Cl 1.8651 0.998 0|O -1.1146 1.3634 0|N 0.6123 -0.1805 0,0-1|N 0.9833 -1.5122 0,2-1|N -1.62 -0.8616 0|C -0.7261 0.1929 0,1-2,2-1,4-1|H 1.5786 -1.6506 -0.8155,3-1|H 1.5835 -1.6492 0.8121,3-1|H -1.3022 -1.825 0,4-1|H -2.6219 -0.703 -1.0E-4,4-1',
  '1-amino-1-ethoxy-ethanol|C4H11NO2|21880511|3d|18|17|O -0.4883 0.5154 0.1367|O 1.1052 -0.4069 -1.3493|N 1.1482 -1.0843 0.9465|C 0.8411 -0.0134 -0.0024,0-1,1-1,2-1|C 1.7851 1.1527 0.2972,3-1|C -1.527 -0.4247 -0.1043,0-1|C -2.8644 0.2613 0.0756,5-1|H 1.6344 1.5472 1.3086,4-1|H 1.5991 1.9803 -0.3983,4-1|H 2.8363 0.8668 0.1759,4-1|H -1.4505 -0.8122 -1.1257,5-1|H -1.4545 -1.2605 0.5993,5-1|H 1.0341 -0.7397 1.8989,2-1|H 2.1278 -1.3506 0.8563,2-1|H -2.9577 0.6646 1.0894,6-1|H -2.9596 1.1073 -0.6132,6-1|H -3.6886 -0.4346 -0.1045,6-1|H 0.918 -1.3594 -1.4003,1-1',
  '1-amino-1-ethyl-guanidine|C3H10N4|19819531|3d|17|16|N 0.2225 0.3543 0.343|N 0.2948 1.7505 0.3079,0-1|N -1.8794 0.5287 -0.7083|N -1.3 -1.4655 0.3498|C 1.4555 -0.3959 0.5096,0-1|C 2.1978 -0.5316 -0.8091,4-1|C -0.9911 -0.2405 0.0071,0-1,2-1,3-2|H 2.1038 0.0974 1.2444,4-1|H 1.2484 -1.3935 0.9141,4-1|H 1.5832 -1.0458 -1.5554,5-1|H 2.4681 0.4485 -1.2155,5-1|H 3.1181 -1.1073 -0.6698,5-1|H -0.4797 2.129 0.8529,1-1|H 1.1399 2.0574 0.7884,1-1|H -2.7856 0.169 -0.9878,2-1|H -1.6462 1.4733 -0.9942,2-1|H -2.239 -1.6768 -0.0052,3-1',
  '1-amino-1-ethyl-urea|C3H9N3O|21432271|3d|16|15|O 1.0186 1.5629 -0.1559|N -0.1899 -0.4175 -0.2056|N -0.1548 -1.8004 -0.0252,1-1|N 2.0835 -0.3899 0.348|C -1.4647 0.1632 -0.5899,1-1|C -2.2592 0.5427 0.645,4-1|C 0.9665 0.3389 -0.0165,0-2,1-1,3-1|H -1.2786 1.0596 -1.1918,4-1|H -2.0233 -0.547 -1.2099,4-1|H -2.4762 -0.3336 1.2646,5-1|H -1.7109 1.2609 1.2639,5-1|H -3.2117 0.9988 0.3578,5-1|H -0.3925 -2.2279 -0.9193,2-1|H -0.9032 -2.0447 0.6217,2-1|H 2.044 -1.3969 0.4635,3-1|H 2.9771 0.0617 0.5108,3-1',
  '1-amino-1-hydroxy-guanidine|CH6N4O|18182940|3d|12|11|O 1.291 1.2152 0.1713|N 0.6865 0.0089 -0.1338,0-1|N 1.4265 -1.1562 -0.0573,1-1|N -1.3478 1.1515 -0.0944|N -1.3641 -1.1643 0.1426|C -0.692 -0.0552 -0.0285,1-1,3-1,4-2|H 1.0496 -1.8311 -0.7221,2-1|H 2.3752 -0.9576 -0.3715,2-1|H -2.3575 1.2113 -0.0206,3-1|H -0.8381 2.0187 -0.2244,3-1|H 2.0537 1.2114 -0.4312,0-1|H -2.3629 -0.9364 0.197,4-1',
  '1-amino-1-hydroxy-urea|CH5N3O2|21700306|3d|11|10|O -1.3106 -1.2347 -0.0019|O 1.3487 1.131 -0.0024|N -0.6684 0.0104 4.0E-4,0-1|N -1.4162 1.1656 0.0011,2-1|N 1.3395 -1.1505 9.0E-4|C 0.707 0.0781 0.0019,1-2,2-1,4-1|H -2.1917 1.0151 0.6449,3-1|H -1.8324 1.251 -0.9252,3-1|H 0.8117 -2.0168 0.0030,4-1|H 2.3513 -1.2225 -6.0E-4,4-1|H -1.9766 -1.0816 -0.693,0-1',
  '1-amino-1-isocyanato-urea|C2H4N4O2|21184922|3d|12|11|O 2.4671 0.6749 -1.0E-4|O -3.0498 0.0134 0|N 0.1742 0.2745 -3.0E-4|N -0.0931 1.6463 3.0E-4,2-1|N 1.7151 -1.481 3.0E-4|N -0.8056 -0.6848 1.0E-4,2-1|C 1.5174 -0.1115 -2.0E-4,0-2,2-1,4-1|C -1.9252 -0.3318 0,1-2,5-2|H 0.3694 2.0434 0.8173,3-1|H 0.3694 2.0441 -0.8162,3-1|H 0.9342 -2.1284 2.0E-4,4-1|H 2.6484 -1.8785 5.0E-4,4-1',
  '1-amino-1-methoxy-ethanol|C3H9NO2|22214403|3d|15|14|O -0.8393 0.5824 0.4728|O 0.4849 0.1318 -1.4354|N 0.5164 -1.4291 0.3795|C 0.3632 -0.0302 -0.0221,0-1,1-1,2-1|C 1.5172 0.7573 0.6015,3-1|C -2.0424 -0.0122 0.0037,0-1|H 1.4511 1.8154 0.3195,4-1|H 2.4915 0.3964 0.2525,4-1|H 1.4906 0.7178 1.6965,4-1|H 0.5143 -1.4946 1.3965,2-1|H 1.4253 -1.7749 0.0745,2-1|H -2.8833 0.5547 0.4128,5-1|H -2.1283 -1.0467 0.3476,5-1|H -2.0978 0.0302 -1.0878,5-1|H 0.1255 -0.6766 -1.838,1-1',
  '1-amino-1-methyl-guanidine|C2H8N4|3848779|3d|14|13|N 0.6749 0.0276 0.0597|N 1.2372 1.3001 -0.0829,0-1|N -1.4237 1.0998 0.0524|N -1.3354 -1.2261 -0.0695|C 1.5599 -1.1243 0.032,0-1|C -0.7129 -0.0772 0.0083,0-1,2-1,3-2|H 1.6018 -1.5445 -0.978,4-1|H 1.2083 -1.9006 0.7196,4-1|H 2.5784 -0.8567 0.3349,4-1|H 2.0031 1.398 0.5822,1-1|H 1.6516 1.368 -1.0116,1-1|H -2.4374 1.108 0.0224,2-1|H -0.9526 1.9957 0.1155,2-1|H -2.3458 -1.0491 -0.0906,3-1',
  '1-amino-1-methyl-urea|C2H7N3O|256004|3d|13|12|O 1.3072 1.1998 -1.0E-4|N -0.6607 -0.03 0|N -1.2305 -1.3033 -1.0E-4,1-1|N 1.4317 -1.0775 1.0E-4|C -1.5745 1.0991 1.0E-4,1-1|C 0.7268 0.1119 -1.0E-4,0-2,1-1,3-1|H -1.0266 2.0452 3.0E-4,4-1|H -2.2024 1.0512 0.8948,4-1|H -2.2023 1.0515 -0.8948,4-1|H -1.8375 -1.3632 -0.8166,2-1|H -1.8374 -1.3633 0.8165,2-1|H 0.9573 -1.9742 2.0E-4,3-1|H 2.4461 -1.0887 2.0E-4,3-1',
  '1-amino-1-propyl-guanidine|C4H12N4|19879838|3d|20|19|N 0.3628 -0.4795 0.3688|N 0.6073 -1.8492 0.2264,0-1|N 2.337 -0.0933 -0.859|N 1.4241 1.6424 0.4007|C -0.9865 -0.0502 0.6943,0-1|C -1.8508 -0.0199 -0.5636,4-1|C -3.2644 0.4476 -0.2533,5-1|C 1.3705 0.402 -0.0143,0-1,2-1,3-2|H -1.4289 -0.7259 1.4374,4-1|H -0.9709 0.9415 1.162,4-1|H -1.4056 0.6497 -1.3094,5-1|H -1.8941 -1.0164 -1.0189,5-1|H -3.8675 0.4626 -1.1665,6-1|H -3.7503 -0.2217 0.4638,6-1|H -3.26 1.4583 0.1674,6-1|H 1.4961 -2.0682 0.6763,1-1|H -0.096 -2.3738 0.7454,1-1|H 3.1058 0.4847 -1.1804,2-1|H 2.2983 -1.0473 -1.2008,2-1|H 2.2513 2.0887 -0.0105,3-1',
  '1-amino-2,2-dichloro-ethanol|C2H5Cl2NO|18982129|3d|11|10|Cl -1.9489 0.9112 0.2954|Cl -0.8477 -1.6211 -0.6203|O 0.82 1.0241 -0.9968|N 1.8435 -0.4988 0.5163|C 0.7436 0.4388 0.3008,2-1,3-1|C -0.6105 -0.2542 0.5046,0-1,1-1,4-1|H 0.8458 1.2549 1.0251,4-1|H -0.6918 -0.6553 1.5198,5-1|H 1.7615 -0.9143 1.4436,3-1|H 1.7608 -1.2708 -0.1443,3-1|H 1.7391 1.3181 -1.1153,2-1',
  '1-amino-2,3-dimethyl-guanidine|C3H10N4|415738|3d|17|16|N -0.9388 0.9646 0.0208|N -0.393 -1.2998 -0.0836|N 1.3507 0.2704 -0.0306|N 0.5068 -2.3368 0.0754,1-1|C 0.0718 0.0065 -0.0277,0-1,1-1,2-2|C -2.3654 0.7308 0.0215,0-1|C 1.7679 1.6642 0.0242,2-1|H -0.6722 1.9441 0.0609,0-1|H -2.6753 0.2066 -0.8875,5-1|H -2.8962 1.6872 0.0554,5-1|H -2.6646 0.1495 0.8989,5-1|H -1.3792 -1.5255 -0.0186,1-1|H 1.4303 2.1491 0.9459,6-1|H 1.413 2.2248 -0.8468,6-1|H 2.8616 1.7075 0.0155,6-1|H 0.5509 -2.5766 1.065,3-1|H 0.1365 -3.1602 -0.3973,3-1',
  '1-amino-2,3-dimethyl-isourea|C3H9N3O|23135883|3d|16|15|O 0.48 1.2092 0.0023|N -1.3322 -0.2042 -0.0070|N 0.9162 -1.0509 -0.0024|N -1.929 -1.4496 0.0064,1-1|C 0.0445 -0.0945 -0.0030,0-1,1-1,2-2|C -0.5011 2.2579 0.0016,0-1|C 2.3217 -0.6678 0.0021,2-1|H -1.9709 0.5778 -0.0735,1-1|H 0.0444 3.2064 0.0267,5-1|H -1.1235 2.2186 0.9012,5-1|H -1.0885 2.2463 -0.9219,5-1|H 2.5795 -0.0973 0.9007,6-1|H 2.5839 -0.0918 -0.8916,6-1|H 2.9371 -1.5728 8.0E-4,6-1|H -2.7394 -1.413 0.6233,3-1|H -2.2935 -1.642 -0.9257,3-1',
  '1-amino-2-(2-hydroxyethoxy)ethanol|C4H11NO3|15869812|3d|19|18|O -0.29 0.1613 -0.2129|O 2.1503 1.3354 0.2746|O -3.8907 -0.1574 0.1412|N 3.2777 -0.7431 0.0378|C 0.8262 -0.6517 0.136,0-1|C 2.1042 0.0417 -0.3227,1-1,3-1,4-1|C -1.5146 -0.447 0.1707,0-1|C -2.6631 0.461 -0.2247,2-1,6-1|H 0.8338 -0.7782 1.226,4-1|H 0.7316 -1.6355 -0.3392,4-1|H 2.0768 0.1938 -1.4069,5-1|H -1.6241 -1.4213 -0.321,6-1|H -1.531 -0.618 1.254,6-1|H -2.6597 0.6425 -1.3046,7-1|H -2.583 1.4298 0.2795,7-1|H 3.2042 -1.6756 -0.3676,3-1|H 3.2997 -0.8773 1.0479,3-1|H 3.0319 1.6981 0.0837,1-1|H -4.6041 0.4475 -0.1248,2-1',
  '1-amino-2-(2-hydroxyethyl)-1-methyl-guanidine|C4H12N4O|18623099|3d|21|20|O -3.0727 0.929 -0.6515|N 1.8043 0.3935 0.0618|N -0.5202 0.0802 0.1917|N 0.9411 -1.7768 -0.1331|N 3.032 -0.1675 -0.3075,1-1|C -1.6588 -0.8277 0.1669,2-1|C 0.6719 -0.4311 0.0425,1-1,2-2,3-1|C -2.9336 -0.0337 0.3855,0-1,5-1|C 1.7359 1.8343 0.2437,1-1|H -1.7146 -1.3251 -0.8089,5-1|H -1.5749 -1.5846 0.9549,5-1|H -2.9055 0.4945 1.3441,7-1|H -3.8048 -0.6956 0.3679,7-1|H 1.0885 2.0877 1.0898,8-1|H 1.3369 2.3104 -0.6578,8-1|H 2.7235 2.2625 0.4484,8-1|H 0.2114 -2.4794 -0.1654,3-1|H 1.8954 -2.1041 -0.2385,3-1|H 3.2854 0.1879 -1.2285,4-1|H 3.7505 0.1612 0.3362,4-1|H -3.8978 1.4144 -0.4808,0-1',
  '1-amino-2-(3-hydroxypropyl)guanidine|C4H12N4O|10441742|3d|21|20|O 3.809 0.8084 -0.0787|N -0.3468 -0.0615 0.2046|N -2.6005 0.6164 0.016|N -2.1191 -1.5759 -0.3411|N -2.2539 1.9502 0.0935,2-1|C 2.0006 -0.659 0.4813|C 0.6072 -1.1598 0.1277,1-1,5-1|C 2.5009 0.4174 -0.4744,0-1,5-1|C -1.5973 -0.3361 -0.0288,1-2,2-1,3-1|H 2.7023 -1.5022 0.4814,5-1|H 2.0098 -0.2619 1.5044,5-1|H 0.6235 -1.5873 -0.8822,6-1|H 0.3381 -1.9526 0.8361,6-1|H 2.5421 0.0515 -1.5052,7-1|H 1.8646 1.3068 -0.4473,7-1|H -3.5551 0.3853 -0.2394,2-1|H 4.381 0.0244 -0.1394,0-1|H -3.1128 -1.6981 -0.5045,3-1|H -1.5396 -2.4036 -0.4214,3-1|H -2.163 2.3164 -0.8534,4-1|H -3.0265 2.4604 0.5193,4-1',
  '1-amino-2-(ethylamino)ethane-1,2-diol|C4H12N2O2|22598123|3d|20|19|O 0.4494 -1.8155 -0.1802|O 1.3826 1.7125 0.067|N -0.9277 0.1553 -0.3263|N 2.751 -0.2268 0.2174|C 0.2967 -0.4498 0.2077,0-1,2-1|C 1.5124 0.3433 -0.306,1-1,3-1,4-1|C -2.1096 -0.182 0.4525,2-1|C -3.3547 0.463 -0.1321,6-1|H 0.289 -0.3999 1.3046,4-1|H 1.5523 0.2937 -1.4011,5-1|H -1.0479 -0.1215 -1.2996,2-1|H -2.2592 -1.267 0.48,6-1|H -1.9913 0.1657 1.4852,6-1|H -3.263 1.5543 -0.1503,7-1|H -3.5367 0.1172 -1.1553,7-1|H -4.232 0.2081 0.4712,7-1|H 3.5461 0.2656 -0.187,3-1|H 2.8327 -1.1982 -0.08,3-1|H -0.3352 -2.2937 0.135,0-1|H 2.2203 2.1468 -0.1666,1-1',
  '1-amino-2-(ethylamino)ethanol|C4H12N2O|21616386|3d|19|18|O -1.6602 -1.3558 0.2377|N 0.874 -0.1601 -0.1971|N -2.7417 0.7465 0.0189|C -0.3053 0.6284 0.1551,1-1|C -1.579 -0.0575 -0.3428,0-1,2-1,3-1|C 2.0899 0.5052 0.2448,1-1|C 3.3223 -0.3067 -0.1165,5-1|H -0.3477 0.7272 1.2475,3-1|H -0.2346 1.6338 -0.279,3-1|H -1.5467 -0.1741 -1.4319,4-1|H 0.905 -0.3003 -1.2066,1-1|H 2.1745 1.4962 -0.2167,5-1|H 2.0715 0.6429 1.3322,5-1|H 3.2935 -1.2973 0.3497,6-1|H 3.405 -0.4401 -1.2005,6-1|H 4.2267 0.2034 0.2304,6-1|H -3.589 0.2645 -0.2782,2-1|H -2.7996 0.823 1.0335,2-1|H -2.5321 -1.7148 0.0012,0-1',
  '1-amino-2-chloro-ethanol|C2H6ClNO|21161226|3d|11|10|Cl 2.1925 0.0158 -0.1246|O -0.5148 1.3553 0.1665|N -1.7831 -0.644 -3.0E-4|C -0.5278 0.0215 -0.3314,1-1,2-1|C 0.6331 -0.7486 0.2897,0-1,3-1|H -0.4158 0.0661 -1.4204,3-1|H 0.6695 -1.7833 -0.065,4-1|H 0.5711 -0.7488 1.3828,4-1|H -1.7839 -1.5879 -0.3849,2-1|H -2.5539 -0.1515 -0.4493,2-1|H -1.3338 1.7777 -0.1428,1-1',
  '1-amino-2-ethoxy-ethanol|C4H11NO2|18541120|3d|18|17|O -0.8573 -0.1011 -0.1967|O 1.5744 -1.3603 0.2467|N 2.7399 0.6947 -0.0059|C 0.2913 0.6569 0.1705,0-1|C 1.5379 -0.0599 -0.3361,1-1,2-1,3-1|C -2.0519 0.5086 0.2702,0-1|C -3.2342 -0.3389 -0.1486,5-1|H 0.2214 1.6612 -0.2642,3-1|H 0.3219 0.7389 1.2643,3-1|H 1.4685 -0.1979 -1.4208,4-1|H -2.0258 0.5891 1.3627,5-1|H -2.1481 1.5126 -0.1582,5-1|H -3.2697 -0.4397 -1.2384,6-1|H -3.1482 -1.3505 0.2617,6-1|H -4.1736 0.1028 0.1956,6-1|H 2.7037 1.6107 -0.4513,2-1|H 3.5537 0.2195 -0.3935,2-1|H 2.4308 -1.7515 0.0046,1-1',
  '1-amino-2-ethyl-guanidine|C3H10N4|12216463|3d|17|16|N 0.4741 -0.3344 -0.0421|N -1.8704 -0.0585 -0.0773|N -0.5844 1.8112 0.0484|N -2.0785 -1.4148 0.0715,1-1|C 1.7779 0.3129 0.0189,0-1|C -0.5774 0.4321 -0.0216,0-2,1-1,2-1|C 2.8587 -0.7485 0.0022,4-1|H 1.9216 0.9763 -0.8419,4-1|H 1.8772 0.901 0.9387,4-1|H 2.8005 -1.3519 -0.9098,6-1|H 3.8504 -0.2881 0.0469,6-1|H 2.7552 -1.4259 0.8565,6-1|H -2.6704 0.5597 0.0108,1-1|H -1.4565 2.3292 0.056,2-1|H 0.2693 2.356 0.0931,2-1|H -2.2143 -1.6145 1.0617,3-1|H -2.9549 -1.6593 -0.3873,3-1',
  '1-amino-2-methyl-guanidine|C2H8N4|415736|3d|14|13|N -1.3567 0.3685 -0.078|N 0.7 -0.7903 -0.0406|N 0.5508 1.5977 0.0474|N -2.0719 -0.8025 0.0716,0-1|C 0.0254 0.3225 -0.0216,0-1,1-2,2-1|C 2.1524 -0.6959 0.0211,1-1|H -1.8564 1.2475 0.0086,0-1|H -0.0536 2.4123 0.0536,2-1|H 1.5487 1.7701 0.0931,2-1|H 2.5749 -1.7053 -6.0E-4,5-1|H 2.4852 -0.2224 0.9505,5-1|H 2.5566 -0.1538 -0.8402,5-1|H -2.2759 -0.9326 1.0617,3-1|H -2.9741 -0.691 -0.3889,3-1',
  '1-amino-2-methyl-propan-1-ol|C4H11NO|13797445|3d|17|16|O -0.8622 -1.0994 0.8596|N -1.7752 0.6719 -0.4386|C 0.6752 0.2868 -0.4123|C -0.7321 -0.3444 -0.3414,0-1,1-1,2-1|C 0.9368 1.2835 0.7234,2-1|C 1.7575 -0.7984 -0.3907,2-1|H 0.7663 0.8281 -1.3635,2-1|H -0.8512 -1.044 -1.1768,3-1|H 0.2276 2.1168 0.6942,4-1|H 1.9428 1.7089 0.6378,4-1|H 0.8591 0.8042 1.705,4-1|H 1.7621 -1.3483 0.5564,5-1|H 2.7504 -0.356 -0.5255,5-1|H 1.6019 -1.5178 -1.2017,5-1|H -1.6823 1.1758 -1.3195,1-1|H -2.6872 0.218 -0.4622,1-1|H -1.7912 -1.3808 0.9143,0-1',
  '1-amino-2-methyl-propan-2-ol|C4H11NO|95102|3d|17|16|O 1.4323 0.0164 -1.0199|N -2.1 -0.0053 0.1165|C 0.4114 -1.0E-4 -0.0138,0-1|C -0.9355 -0.0023 -0.7606,1-1,2-1|C 0.5834 1.2542 0.848,2-1|C 0.6085 -1.2629 0.8298,2-1|H -0.9932 0.8694 -1.424,3-1|H -0.9928 -0.8739 -1.4243,3-1|H 0.4439 2.1605 0.2478,4-1|H 1.6017 1.3066 1.2506,4-1|H -0.1155 1.2806 1.6894,4-1|H 0.4779 -2.1645 0.2207,5-1|H 1.6295 -1.3048 1.2268,5-1|H -0.0864 -1.3102 1.6739,5-1|H 1.3475 -0.7955 -1.5485,0-1|H -2.0866 0.8139 0.7211,1-1|H -2.0741 -0.8164 0.7315,1-1',
  '1-amino-2-methyl-propane-1,1-diol|C4H11NO2|21797287|3d|18|17|O -1.3093 1.1408 0.5556|O -1.2649 -1.1767 0.5416|N -0.7969 0.0096 -1.4557|C 0.8394 0.0028 0.4253|C -0.6567 -0.0037 -9.0E-4,0-1,1-1,2-1,3-1|C 1.58 1.2684 -0.0261,3-1|C 1.6082 -1.2411 -0.0398,3-1|H 0.8618 -0.0020 1.5244,3-1|H 2.5922 1.2873 0.393,5-1|H 1.6753 1.3184 -1.1155,5-1|H 1.068 2.1732 0.3161,5-1|H 1.6617 -1.2971 -1.1319,6-1|H 2.6343 -1.2243 0.3437,6-1|H 1.1365 -2.1584 0.3264,6-1|H -1.786 -0.0114 -1.6991,2-1|H -0.4356 0.8867 -1.8269,2-1|H -2.0322 1.3726 -0.051,0-1|H -1.9736 -1.4329 -0.0718,1-1',
  '1-amino-2-methyl-propane-1,2,3-triol|C4H11NO3|20476508|3d|19|18|O 0.5177 -1.3428 -0.9341|O -1.9519 -0.1863 -0.8723|O 2.0424 1.0371 -0.5459|N -1.2977 1.4644 0.6985|C 0.2284 -0.4465 0.1509,0-1|C -0.8469 0.552 -0.3467,1-1,3-1,4-1|C 1.5624 0.225 0.5201,2-1,4-1|C -0.2545 -1.3027 1.3295,4-1|H -0.4511 1.1318 -1.1882,5-1|H 2.3319 -0.5284 0.724,6-1|H 1.4553 0.8569 1.408,6-1|H -1.1598 -1.8605 1.0651,7-1|H -0.4646 -0.6981 2.2173,7-1|H 0.4969 -2.0537 1.6008,7-1|H 1.1747 -1.9908 -0.6272,0-1|H -1.9813 2.1117 0.3086,3-1|H -0.5171 2.0351 1.0191,3-1|H -2.6492 0.46 -1.0748,1-1|H 2.882 1.4288 -0.2505,2-1',
  '1-amino-2-methyl-propane-1,2-diol|C4H11NO2|21511576|3d|18|17|O 1.1883 -1.1721 0.6045|O -1.5325 -1.1504 0.0365|N -1.5847 1.2165 -0.0917|C 0.6115 0.0030 0.0162,0-1|C -0.8783 0.0541 0.435,1-1,2-1,3-1|C 1.4292 1.2061 0.4997,3-1|C 0.7665 -0.1572 -1.5001,3-1|H -0.9363 0.0778 1.5294,4-1|H 1.1104 2.1399 0.0267,5-1|H 1.3419 1.318 1.5863,5-1|H 2.4959 1.0666 0.2886,5-1|H 0.2477 -1.0514 -1.8631,6-1|H 0.391 0.7117 -2.0491,6-1|H 1.8209 -0.2914 -1.7702,6-1|H 2.124 -1.2159 0.3432,0-1|H -1.115 2.0739 0.1924,2-1|H -1.57 1.2021 -1.1095,2-1|H -2.4814 -1.0185 0.2021,1-1',
  '1-amino-2-methyl-propane-1,3-diol|C4H11NO2|21703496|3d|18|17|O 1.5838 0.6471 -0.983|O -2.4547 -0.639 -0.1589|N 1.7244 -1.2629 0.4274|C -0.2799 0.1972 0.5075|C 1.2468 0.1095 0.2924,0-1,2-1,3-1|C -1.0655 -0.7039 -0.4598,1-1,3-1|C -0.7549 1.6521 0.3744,3-1|H -0.5108 -0.1231 1.5329,3-1|H 1.7486 0.7286 1.0451,4-1|H -0.923 -0.3887 -1.499,5-1|H -0.758 -1.7499 -0.367,5-1|H -0.6463 2.0214 -0.6508,6-1|H -1.8089 1.7487 0.655,6-1|H -0.1795 2.3088 1.0356,6-1|H 1.5005 -1.6139 1.3576,2-1|H 2.7405 -1.2754 0.3526,2-1|H 2.5296 0.4699 -1.1207,0-1|H -2.9113 -1.2174 -0.7934,1-1',
  '1-amino-2-methylol-guanidine|C2H8N4O|20492545|3d|15|14|O 2.8738 -0.6953 -4.0E-4|N -1.879 -0.0246 -0.0771|N 0.4556 -0.3708 -0.0401|N -0.5383 1.806 0.0467|N -2.1275 -1.3741 0.0707,1-1|C -0.5719 0.4273 -0.0212,1-1,2-2,3-1|C 1.7874 0.2317 0.0212,0-1,2-1|H -2.6582 0.6173 0.027,1-1|H 1.9326 0.9005 -0.8346,6-1|H 1.8914 0.8108 0.9457,6-1|H 0.3313 2.3249 0.0919,3-1|H -1.3945 2.3498 0.0522,3-1|H -3.0891 -1.558 -0.213,4-1|H -1.5419 -1.8923 -0.5835,4-1|H 3.6937 -0.1744 0.0446,0-1',
  '1-amino-2-methylol-propane-1,3-diol|C4H11NO3|15292907|3d|19|18|O -1.6799 1.3412 -0.7979|O 0.1125 -2.4434 -0.3818|O 2.4032 1.1061 0.0258|N -1.6651 0.0594 1.1952|C 0.281 -0.0106 -0.3524|C -1.2545 0.1172 -0.2044,0-1,3-1,4-1|C 0.7939 -1.3498 0.2174,1-1,4-1|C 1.0088 1.1798 0.2981,2-1,4-1|H 0.5077 0.0010 -1.4276,4-1|H -1.746 -0.6938 -0.7521,5-1|H 1.8625 -1.4675 0.0090,6-1|H 0.6523 -1.4041 1.302,6-1|H 0.6449 2.1376 -0.0865,7-1|H 0.8896 1.1818 1.3857,7-1|H -1.3142 0.8779 1.6896,3-1|H -2.6813 0.1174 1.2479,3-1|H -2.6232 1.4425 -0.5863,0-1|H 0.4777 -3.2558 0.0082,1-1|H 2.5142 1.1269 -0.94,2-1',
  '1-amino-2-nitro-ethanol|C2H6N2O3|20447646|3d|13|12|O 1.3209 1.3191 0.3487|O -1.7301 1.0416 -0.2704|O -1.8344 -0.9956 0.5622|N 2.3614 -0.7521 -0.1342|N -1.2736 -0.0985 -0.0877,1-1,2-2|C 1.1291 -0.0928 0.2897,0-1,3-1|C 0.0269 -0.4218 -0.7083,4-1,5-1|H 0.8722 -0.4403 1.2968,5-1|H 0.1031 0.1654 -1.6301,6-1|H -0.0068 -1.4877 -0.9608,6-1|H 2.6361 -0.4 -1.0504,3-1|H 3.1142 -0.4997 0.5044,3-1|H 2.1132 1.4721 0.8908,0-1',
  '1-amino-2-propyl-guanidine|C4H12N4|18960704|3d|20|19|N -0.124 -0.089 -0.1554|N 2.2032 -0.3449 0.1495|N 1.3458 1.7577 0.2473|N 2.1528 -1.6726 -0.2244,1-1|C -2.5376 0.0549 -0.4782|C -1.2521 0.8306 -0.2192,0-1,4-1|C -2.8415 -0.9574 0.617,4-1|C 1.0534 0.4207 0.0634,0-2,1-1,2-1|H -3.3729 0.7603 -0.5569,4-1|H -2.4665 -0.4711 -1.4377,4-1|H -1.113 1.5511 -1.0342,5-1|H -1.3532 1.3855 0.7215,5-1|H -2.0719 -1.7335 0.6723,6-1|H -2.91 -0.4688 1.5942,6-1|H -3.7982 -1.4505 0.4175,6-1|H 3.1156 0.0915 0.234,1-1|H 0.6324 2.4773 0.221,2-1|H 2.2973 2.0655 0.4171,2-1|H 2.9969 -2.1345 0.1116,3-1|H 1.378 -2.1242 0.2608,3-1',
  '1-amino-3-(2-chloroethyl)urea|C3H8ClN3O|19043181|3d|16|15|Cl -2.9418 -1.2584 -0.3847|O 1.0836 1.2639 -0.5878|N -0.2681 -0.0907 0.7239|N 1.885 -0.7426 0.264|N 3.1288 -0.5848 -0.311,3-1|C -1.4416 0.7507 0.6934,2-1|C -2.3639 0.424 -0.4691,0-1,5-1|C 0.918 0.2378 0.0714,1-2,2-1,3-1|H -1.961 0.6163 1.6484,5-1|H -1.1269 1.798 0.6289,5-1|H -0.3156 -0.967 1.2347,2-1|H -1.8499 0.5445 -1.4277,6-1|H -3.2409 1.0775 -0.4596,6-1|H 1.7067 -1.575 0.8159,3-1|H 3.2923 -1.4059 -0.8922,4-1|H 3.812 -0.634 0.4436,4-1',
  '1-amino-3-(2-hydroxyethyl)-2-methyl-guanidine|C4H12N4O|421701|3d|21|20|O -3.1538 0.4235 0.7085|N -0.4737 0.1496 -0.1812|N 1.3745 -1.2619 -0.0135|N 1.7343 1.0574 -0.0171|N 2.6991 -1.4889 0.309,2-1|C -1.4297 -0.933 -0.2446,1-1|C -2.8412 -0.3935 -0.4121,0-1,5-1|C 0.911 0.0449 -0.0661,1-1,2-1,3-2|C 1.1796 2.4018 -0.0829,3-1|H -1.3743 -1.5121 0.6841,5-1|H -1.1976 -1.5938 -1.0866,5-1|H -0.8642 1.0824 -0.2713,1-1|H -3.564 -1.2137 -0.451,6-1|H -2.944 0.206 -1.3225,6-1|H 0.7468 -2.0573 0.0164,2-1|H -2.5804 1.2071 0.681,0-1|H 0.498 2.598 0.7513,8-1|H 0.6687 2.5793 -1.035,8-1|H 1.9969 3.1264 -0.012,8-1|H 2.7702 -1.6028 1.3193,4-1|H 2.981 -2.3809 -0.095,4-1',
  '1-amino-3-(2-hydroxyethyl)urea|C3H9N3O2|21803213|3d|17|16|O -2.734 1.0727 -0.4317|O 1.0131 -1.3044 -0.5028|N -0.296 0.1786 0.7095|N 1.8817 0.7224 0.226|N 3.122 0.4844 -0.3288,3-1|C -1.4994 -0.6201 0.7222,2-1|C -2.3687 -0.3003 -0.4833,0-1,5-1|C 0.8812 -0.2333 0.089,1-2,2-1,3-1|H -2.0264 -0.3758 1.6503,5-1|H -1.235 -1.6821 0.7318,5-1|H -3.2799 -0.9058 -0.4678,6-1|H -1.8327 -0.4825 -1.4204,6-1|H -0.314 1.0866 1.1636,2-1|H 1.7307 1.594 0.7228,3-1|H -3.2923 1.2483 -1.2083,0-1|H 3.8028 0.5575 0.4261,4-1|H 3.3175 1.2603 -0.96,4-1',
  '1-amino-3-(2-methoxyethyl)urea|C4H11N3O2|15692797|3d|20|19|O 2.4781 -0.5201 0.311|O -1.5324 0.9123 -1.0317|N -0.22 0.3328 0.7916|N -2.2363 -0.7164 0.4667|N -3.4149 -0.9479 -0.2115,3-1|C 0.8666 1.2454 0.5224,2-1|C 1.9261 0.607 -0.3571,0-1,5-1|C -1.3492 0.2377 -0.0186,1-2,2-1,3-1|C 3.4819 -1.1507 -0.4727,0-1|H 1.2918 1.516 1.4945,5-1|H 0.4722 2.1491 0.0468,5-1|H 2.7192 1.3359 -0.5593,6-1|H 1.4882 0.2881 -1.3105,6-1|H -0.1506 -0.2755 1.6016,2-1|H 3.8698 -2.0054 0.0879,8-1|H 4.3066 -0.4587 -0.6693,8-1|H 3.061 -1.5137 -1.4154,8-1|H -2.0462 -1.2516 1.3074,3-1|H -4.1729 -0.8008 0.4537,4-1|H -3.4328 -1.9403 -0.4433,4-1',
  '1-amino-3-(3-hydroxypropylamino)urea|C4H12N4O2|17773191|3d|22|21|O -4.9311 -0.3193 -0.2283|O 2.0773 -1.3869 -0.0849|N -0.202 -0.068 0.7821|N 0.9931 0.5776 0.5132,2-1|N 3.1907 0.6501 -0.1396|N 4.3715 0.0865 -0.576,4-1|C -2.5963 -0.188 0.2897|C -1.2651 0.4728 -0.0536,2-1,6-1|C -3.7251 0.3422 -0.5843,0-1,6-1|C 2.087 -0.167 0.0816,1-2,3-1,4-1|H -2.8484 -0.0214 1.3451,6-1|H -2.5265 -1.2767 0.167,6-1|H -1.0332 0.2952 -1.1111,7-1|H -1.3512 1.5573 0.0911,7-1|H -3.8609 1.4183 -0.4366,8-1|H -3.5229 0.1502 -1.6429,8-1|H -0.4163 0.1018 1.7643,2-1|H 1.0529 1.5795 0.6634,3-1|H -5.6318 0.0379 -0.8001,0-1|H 3.1559 1.653 0.0088,4-1|H 5.0899 0.3449 0.0991,5-1|H 4.6203 0.5566 -1.4453,5-1',
  '1-amino-3-(dimethylamino)-1-methyl-urea|C4H12N4O|23526161|3d|21|20|O -0.4647 -1.6756 0.0246|N 1.8492 -0.1811 0.0076|N 0.5788 0.3847 -0.0015,1-1|N -1.7571 0.2467 -0.0032|N -1.7673 1.6418 -0.0208,3-1|C -0.5393 -0.4441 0.0081,0-2,2-1,3-1|C 2.5817 0.2597 1.1928,1-1|C 2.5668 0.1872 -1.2111,1-1|C -3.0481 -0.4193 0.0035,3-1|H 0.4909 1.396 -0.0167,2-1|H 2.0527 -0.0412 2.1044,6-1|H 2.715 1.3478 1.2187,6-1|H 3.5705 -0.2108 1.2314,6-1|H 2.0269 -0.1685 -2.0962,7-1|H 3.5554 -0.2847 -1.2333,7-1|H 2.6988 1.2717 -1.3043,7-1|H -3.6045 -0.1119 0.8941,8-1|H -2.9281 -1.5057 0.0165,8-1|H -3.6028 -0.1332 -0.8953,8-1|H -2.3006 1.9507 0.7909,4-1|H -2.2974 1.93 -0.8422,4-1',
  '1-amino-3-(dimethylamino)urea|C3H10N4O|15116962|3d|18|17|O -0.8948 -0.813 1.1276|N 1.6002 -0.0993 0.1457|N 0.4048 0.3163 -0.4313,1-1|N -1.8823 0.4178 -0.5763|N -3.1634 0.1171 -0.1631,3-1|C 2.378 1.0627 0.5714,1-1|C 2.3581 -0.9082 -0.8068,1-1|C -0.8006 -0.0934 0.1329,0-2,2-1,3-1|H 0.436 0.9097 -1.2545,2-1|H 1.8159 1.6522 1.3049,5-1|H 2.6382 1.7191 -0.2675,5-1|H 3.3046 0.7465 1.0632,5-1|H 3.2844 -1.2737 -0.35,6-1|H 2.6167 -0.3492 -1.714,6-1|H 1.7816 -1.7922 -1.103,6-1|H -1.76 1.0081 -1.3922,3-1|H -3.6382 1.0044 -0.0021,4-1|H -3.6361 -0.3149 -0.9559,4-1',
  '1-amino-3-(ethylamino)urea|C3H10N4O|19908193|3d|18|17|O 1.0134 1.3765 0.0033|N -1.3498 0.0345 0.5519|N -0.1363 -0.6073 0.3712,1-1|N 2.1182 -0.6653 -0.047|N 3.3418 -0.0897 -0.3182,3-1|C -2.3233 -0.4446 -0.4199,1-1|C -3.6641 0.2468 -0.2403,5-1|C 1.0001 0.149 0.099,0-2,2-1,3-1|H -1.9638 -0.2513 -1.4379,5-1|H -2.4655 -1.5275 -0.3183,5-1|H -1.6678 -0.1865 1.4949,1-1|H -4.0799 0.052 0.754,6-1|H -3.5698 1.3306 -0.3662,6-1|H -4.3807 -0.1183 -0.9831,6-1|H -0.0974 -1.6168 0.4681,2-1|H 2.0635 -1.6746 0.0394,3-1|H 3.9806 -0.3931 0.4155,4-1|H 3.683 -0.5124 -1.1806,4-1',
  '1-amino-3-(isopropylideneamino)urea|C4H10N4O|5325573|3d|19|18|O -1.5667 -1.4538 -0.0014|N 0.9989 -0.4946 -0.0010|N -0.0766 0.3216 4.0E-4,1-1|N -2.3329 0.7393 0.0011|N -3.6656 0.3776 4.0E-4,3-1|C 2.1733 0.0591 -7.0E-4,1-2|C 3.3763 -0.8517 0.0022,5-1|C 2.4402 1.545 -0.0011,5-1|C -1.3469 -0.2425 1.0E-4,0-2,2-1,3-1|H 3.0695 -1.9012 0.0014,6-1|H 3.98 -0.6551 -0.888,6-1|H 3.9757 -0.6552 0.8952,6-1|H 2.0103 1.9987 0.896,7-1|H 3.5166 1.7374 -0.0046,7-1|H 2.0044 1.9997 -0.8949,7-1|H 0.0571 1.3257 0.0022,2-1|H -2.1034 1.7274 0.0023,3-1|H -3.8221 -0.2135 0.8158,4-1|H -3.8217 -0.2115 -0.8166,4-1',
  '1-amino-3-(methoxymethyl)urea|C3H9N3O2|21719989|3d|17|16|O -2.164 0.0688 -0.5558|O 0.864 -1.2909 0.3419|N -0.1142 0.8111 0.2699|N 2.121 0.5848 -0.2047|N 3.2841 -0.139 -0.3661,3-1|C -1.4512 0.3914 0.6323,0-1,2-1|C 0.9523 -0.078 0.1521,1-2,2-1,3-1|C -3.492 -0.3481 -0.2697,0-1|H -1.9327 1.228 1.1486,5-1|H -1.3968 -0.4809 1.2921,5-1|H 0.0443 1.7925 0.0642,2-1|H 2.1489 1.5884 -0.3505,3-1|H -3.9919 -0.579 -1.2142,7-1|H -4.0449 0.4518 0.2323,7-1|H -3.4852 -1.2489 0.3515,7-1|H 3.9754 0.2678 0.2627,4-1|H 3.6194 0.0467 -1.3104,4-1',
  '1-amino-3-(methylamino)acetone|C4H10N2O|20763134|3d|17|16|O -0.6372 1.312 -0.0031|N 1.8774 0.3688 0.0017|N -2.9592 -0.037 0.0084|C 0.81 -0.6207 -0.0097,1-1|C -0.5342 0.0855 -0.0046,0-2,3-1|C -1.7419 -0.835 -3.0E-4,2-1,4-1|C 3.185 -0.2737 0.0077,1-1|H 0.8645 -1.2452 -0.9079,3-1|H 0.8605 -1.252 0.8839,3-1|H -1.7033 -1.473 0.8873,5-1|H -1.7134 -1.455 -0.9009,5-1|H 1.8023 0.9599 -0.8262,1-1|H 3.3164 -0.8957 0.8991,6-1|H 3.9671 0.4917 0.0224,6-1|H 3.3335 -0.8903 -0.8848,6-1|H -3.0095 0.5009 0.873,2-1|H -3.7682 -0.657 0.0152,2-1',
  '1-amino-3-(methylamino)propan-1-ol|C4H12N2O|18415511|3d|19|18|O -1.7031 1.3499 -0.2369|N 2.1311 -0.48 -0.2535|N -2.7559 -0.7712 -0.0209|C -0.3163 -0.6202 -0.1484|C 0.9265 0.2006 0.2088,1-1,3-1|C -1.606 0.0512 0.3368,0-1,2-1,3-1|C 3.3237 0.2697 0.1143,1-1|H -0.235 -1.6247 0.287,3-1|H -0.3535 -0.7374 -1.2403,3-1|H 0.8635 1.1948 -0.249,4-1|H 0.9648 0.3322 1.2969,4-1|H -1.5739 0.1671 1.4254,5-1|H 2.0966 -0.5871 -1.2669,1-1|H -3.6104 -0.301 0.2742,2-1|H -2.8127 -0.8531 -1.0352,2-1|H 3.4101 0.3705 1.201,6-1|H 3.3287 1.266 -0.3399,6-1|H 4.2121 -0.2641 -0.2372,6-1|H -2.5802 1.6962 -0.0013,0-1',
  '1-amino-3-(methylamino)propan-2-ol|C4H12N2O|13842461|3d|19|18|O -1.3492 1.5451 0.085|N 1.716 -0.5075 -0.2528|N -2.5939 -0.9827 -0.0847|C -0.5622 0.4225 -0.3194,0-1|C 0.8877 0.6332 0.1323,1-1,3-1|C -1.2012 -0.8198 0.3096,2-1,3-1|C 3.1027 -0.2909 0.1301,1-1|H -0.6137 0.3579 -1.4135,3-1|H 0.9128 0.7793 1.2197,4-1|H 1.2687 1.5594 -0.3167,4-1|H -0.6551 -1.7264 0.0299,5-1|H -1.1721 -0.7422 1.4026,5-1|H 1.6616 -0.6431 -1.262,1-1|H -0.9615 2.3364 -0.3263,0-1|H -2.6533 -1.0581 -1.0997,2-1|H -3.1169 -0.1429 0.1618,2-1|H 3.2009 -0.17 1.2139,6-1|H 3.5258 0.5874 -0.3682,6-1|H 3.7006 -1.161 -0.1584,6-1',
  '1-amino-3-(methylamino)propan-2-one oxime|C4H11N3O|20763135|3d|19|18|O 2.2245 1.2799 -0.2233|N -2.0066 0.2061 -0.4308|N 1.8476 -1.7059 0.3128|N 0.9376 1.2761 0.3168,0-1|C -1.0596 -0.1968 0.5983,1-1|C 0.3345 0.1444 0.1044,3-2,4-1|C 1.0972 -0.922 -0.6557,2-1,5-1|C -3.3752 -0.082 -0.0225,1-1|H -1.1188 -1.2696 0.81,4-1|H -1.234 0.3572 1.5274,4-1|H 1.7391 -0.5263 -1.4472,6-1|H 0.3704 -1.5754 -1.151,6-1|H -1.808 -0.298 -1.2949,1-1|H -3.6398 0.4648 0.8883,7-1|H -3.5267 -1.1533 0.1455,7-1|H -4.0653 0.2366 -0.8099,7-1|H 2.5728 -1.1256 0.7333,2-1|H 2.3354 -2.4601 -0.1691,2-1|H 2.5337 2.1704 0.014,0-1',
  '1-amino-3-(methyleneamino)propan-2-ol|C4H10N2O|20662609|3d|17|16|O 0.5351 1.8939 -0.2436|N 1.8313 -1.5672 0.0918|N -1.4488 -0.1462 -0.3926|C 0.7419 0.6386 0.4057,0-1|C 1.5741 -0.266 -0.5098,1-1,3-1|C -0.6234 0.0736 0.7993,2-1,3-1|C -2.6102 -0.6266 -0.1507,2-2|H 1.3061 0.8428 1.3242,3-1|H 2.5277 0.225 -0.7383,4-1|H 1.0687 -0.4001 -1.4731,4-1|H -1.128 0.8003 1.4493,5-1|H -0.5025 -0.8598 1.3619,5-1|H 2.336 -1.4458 0.9688,1-1|H 2.443 -2.1078 -0.5182,1-1|H 1.4099 2.2688 -0.4431,0-1|H -3.307 -0.8281 -0.9791,6-1|H -2.9705 -0.8592 0.8657,6-1',
  '1-amino-3-(propylideneamino)urea|C4H10N4O|21627573|3d|19|18|O 1.6799 -1.3941 -0.1242|N 0.3202 0.4614 0.1493|N -0.808 -0.2826 0.1857,1-1|N 2.5898 0.7408 -0.0263|N 3.8834 0.2874 -0.1781,3-1|C -3.226 -0.2611 0.4063|C -4.0996 0.2094 -0.7404,5-1|C -1.8845 0.4145 0.3384,2-2,5-1|C 1.5448 -0.1757 -0.0106,0-2,1-1,3-1|H -3.6893 0.0041 1.362,5-1|H -3.1003 -1.348 0.3701,5-1|H -3.6441 -0.0358 -1.7057,6-1|H -4.2429 1.2947 -0.7073,6-1|H -5.0831 -0.268 -0.6928,6-1|H -1.877 1.5162 0.432,7-1|H 0.2445 1.4694 0.2401,1-1|H 2.4319 1.7382 0.0707,3-1|H 4.27 0.7628 -0.9925,4-1|H 4.4124 0.6281 0.6236,4-1',
  '1-amino-3-aminooxy-propan-2-ol|C3H10N2O2|13273093|3d|17|16|O -0.3471 -1.83 -0.1097|O 1.7867 -0.0993 0.328|N -2.2619 1.3301 0.1311|N 2.7846 0.7199 -0.1739,1-1|C -0.5826 -0.4779 0.2846,0-1|C -1.9472 -0.0258 -0.232,2-1,4-1|C 0.5674 0.383 -0.2282,1-1,4-1|H -0.5717 -0.4696 1.3817,4-1|H -1.9787 -0.1309 -1.3232,5-1|H -2.7216 -0.7007 0.1521,5-1|H 0.4228 1.4315 0.0605,6-1|H 0.6201 0.3108 -1.3229,6-1|H -2.2651 1.429 1.1454,2-1|H -3.203 1.563 -0.1823,2-1|H -1.0712 -2.3706 0.2497,0-1|H 3.4242 0.0523 -0.6017,3-1|H 3.2403 1.0571 0.6726,3-1',
  '1-amino-3-azido-acetone|C3H6N4O|21497554|3d|14|13|O -1.1517 1.3042 -6.0E-4|N -3.4488 -0.0918 0.0098|N 1.3581 0.4439 -0.0052|N 2.5373 0.0421 0.0021,2-2|N 3.6185 -0.3212 0.0088,3-2|C -2.2153 -0.8647 -0.0012,1-1|C -1.0275 0.08 -0.0037,0-2,5-1|C 0.3295 -0.5926 -0.0101,2-1,6-1|H -2.1633 -1.5039 0.8849,5-1|H -2.1744 -1.4819 -0.9031,5-1|H 0.4115 -1.2212 0.8831,7-1|H 0.409 -1.2099 -0.9111,7-1|H -3.51 0.4426 0.8759,1-1|H -4.2449 -0.7282 0.0152,1-1',
  '1-amino-3-carbamoyl-urea|C2H6N4O2|219972|3d|14|13|O 0.8698 -1.3474 1.0E-4|O -1.9443 -1.1573 -3.0E-4|N -0.4084 0.6019 4.0E-4|N 1.8888 0.7415 2.0E-4|N 3.1625 0.2123 -7.0E-4,3-1|N -2.6726 1.0222 -4.0E-4|C 0.7956 -0.119 5.0E-4,0-2,2-1,3-1|C -1.6915 0.0459 1.0E-4,1-2,2-1,5-1|H -0.3418 1.6155 7.0E-4,2-1|H 1.7821 1.7504 4.0E-4,3-1|H 3.6414 0.5948 -0.815,4-1|H 3.6424 0.5949 0.813,4-1|H -2.4425 2.0102 0,5-1|H -3.657 0.7769 -9.0E-4,5-1',
  '1-amino-3-chloro-acetone|C3H6ClNO|19855705|3d|12|11|Cl 2.6611 -0.1626 -0.0086|O -0.0051 -1.2458 0.0063|N -2.467 -0.1758 -0.0068|C -1.35 0.7577 5.0E-4,2-1|C -0.0432 -0.016 0.0029,1-2,3-1|C 1.2043 0.8426 0.0058,0-1,4-1|H -1.3868 1.396 -0.8872,3-1|H -1.3921 1.3769 0.9011,3-1|H 1.2156 1.4744 -0.8857,5-1|H 1.2217 1.4592 0.9079,5-1|H -2.456 -0.7158 -0.8715,2-1|H -3.3423 0.3465 -0.0124,2-1',
  '1-amino-3-chloro-propan-1-ol|C3H8ClNO|21393041|3d|14|13|Cl 2.9581 -0.2491 -0.1905|O -1.3195 1.2899 -0.2462|N -2.16 -0.9278 -0.0931|C 0.2551 -0.5282 -0.1047|C -1.1171 0.0019 0.3252,1-1,2-1,3-1|C 1.3834 0.4133 0.3092,0-1,3-1|H 0.2797 -0.6391 -1.1972,3-1|H 0.421 -1.5219 0.3305,3-1|H -1.1468 0.1089 1.4149,4-1|H 1.4078 0.544 1.3951,5-1|H 1.2814 1.3964 -0.1592,5-1|H -3.0705 -0.5497 0.1644,2-1|H -2.1608 -1.0025 -1.1095,2-1|H -2.2372 1.5433 -0.0495,1-1',
  '1-amino-3-chloro-propan-2-ol|C3H8ClNO|92975|3d|14|13|Cl 1.7331 1.2235 -0.5717|O 0.6505 -1.6912 -0.2374|N -2.0439 0.8322 0.106|C -0.0655 -0.6328 0.4012,1-1|C -1.2056 -0.1822 -0.5181,2-1,3-1|C 0.9313 0.4504 0.82,0-1,3-1|H -0.4944 -1.0597 1.3167,3-1|H -0.814 0.1933 -1.4697,4-1|H -1.826 -1.0489 -0.777,4-1|H 0.4434 1.2386 1.4006,5-1|H 1.7288 0.0142 1.4296,5-1|H -2.4458 0.4635 0.9669,2-1|H -2.8288 1.0477 -0.5072,2-1|H 0.0163 -2.403 -0.4284,1-1',
  '1-amino-3-ethyl-urea|C3H9N3O|12676225|3d|16|15|O 0.1522 -1.2002 4.0E-4|N -0.6194 0.9878 2.0E-4|N 1.6407 0.5826 0|N 2.7502 -0.237 -5.0E-4,2-1|C -2.0297 0.6761 -2.0E-4,1-1|C -2.2674 -0.8198 -3.0E-4,4-1|C 0.3734 0.0106 5.0E-4,0-2,1-1,2-1|H -2.4715 1.1418 0.8861,4-1|H -2.4709 1.1419 -0.8868,4-1|H -0.3419 1.9644 2.0E-4,1-1|H -1.9061 -1.3127 -0.9089,5-1|H -1.9066 -1.3127 0.9084,5-1|H -3.3525 -0.9868 -7.0E-4,5-1|H 1.7788 1.5876 0,2-1|H 3.3076 0.0193 0.8133,3-1|H 3.3069 0.0194 -0.8147,3-1',
  '1-amino-3-ethylimino-urea|C3H8N4O|20196297|3d|16|15|O -1.0481 -1.3767 -0.0034|N 1.2016 -0.1546 -0.0036|N -2.086 0.6794 0.0031|N 0.1959 0.5839 -7.0E-4,1-2|N -3.3488 0.1245 0.0024,2-1|C 2.4409 0.6208 -0.0069,1-1|C 3.6198 -0.3304 0.0089,5-1|C -0.9753 -0.1469 0,0-2,2-1,3-1|H 2.4924 1.2517 -0.9021,5-1|H 2.4858 1.2722 0.8739,5-1|H 3.5976 -0.9658 0.9005,6-1|H 3.6051 -0.9861 -0.8679,6-1|H 4.5621 0.2259 0.0065,6-1|H -1.9987 1.6902 0.0050,2-1|H -3.8357 0.4961 0.8169,4-1|H -3.8358 0.4983 -0.8111,4-1',
  '1-amino-3-ethynylimino-urea|C3H4N4O|22311539|3d|12|11|O 1.2428 1.3884 0.0010|N 1.9186 -0.8133 -8.0E-4|N 3.2572 -0.4801 0.0016,1-1|N -0.315 -0.3342 -0.0013|N -1.1826 0.5602 -0.0014,3-2|C 0.9636 0.1886 -9.0E-4,0-2,1-1,3-1|C -2.3981 -0.0022 1.0E-4,4-1|C -3.4867 -0.5073 0.0017,6-3|H 1.6618 -1.7948 -0.0015,1-1|H 3.6728 -0.9307 0.8158,2-1|H 3.6753 -0.9292 -0.8122,2-1|H -4.4526 -0.9556 0.0031,7-1',
  '1-amino-3-hydroxy-2-methyl-guanidine|C2H8N4O|22977220|3d|15|14|O 1.1692 2.0027 -0.0701|N 1.1955 -0.5858 0.1035|N -0.0516 1.3671 0.0321,0-1|N -1.1478 -0.7529 0.0153|N 1.3349 -1.9457 -0.0857,1-1|C -0.0686 -0.019 0.0439,1-1,2-1,3-2|C -2.4316 -0.0663 -0.0391,3-1|H 2.0278 -0.0071 0.0545,1-1|H -0.8776 1.9509 -0.0326,2-1|H -2.5277 0.534 -0.9497,6-1|H -2.5886 0.5634 0.8428,6-1|H -3.2323 -0.8123 -0.0539,6-1|H 2.1872 -2.2512 0.3819,4-1|H 1.4811 -2.1207 -1.0791,4-1|H 1.0883 2.6964 0.6063,0-1',
  '1-amino-3-hydroxy-acetone|C3H7NO2|10909488|3d|13|12|O -2.4029 -0.137 0.0164|O 0.0371 -1.2517 -0.0152|N 2.392 -0.133 0.0193|C 1.2742 0.7939 -0.0116,2-1|C 0.0029 -0.0211 -0.0022,1-2,3-1|C -1.3033 0.7489 -0.0067,0-1,4-1|H 1.3069 1.4072 -0.9163,3-1|H 1.2925 1.4344 0.8744,3-1|H -1.3542 1.3562 -0.9147,5-1|H -1.3425 1.3869 0.8806,5-1|H 3.2657 0.3919 0.0195,2-1|H 2.4002 -0.6913 -0.8338,2-1|H -3.2095 0.406 0.0121,0-1',
  '1-amino-3-hydroxy-urea|CH5N3O2|282741|3d|11|10|O 2.3605 0.0331 -0.0058|O 0.0386 -1.3275 0.0016|N -1.1568 0.6619 0.0022|N 1.1307 0.705 0.0022,0-1|N -2.3798 0.0243 -0.0057,2-1|C 0.0068 -0.0968 0.0054,1-2,2-1,3-1|H -1.1362 1.6763 0.0033,2-1|H 1.1456 1.7007 0.1884,3-1|H -2.8862 0.3655 -0.8217,4-1|H -2.8949 0.3621 0.8063,4-1|H 2.5534 0.0393 -0.9586,0-1',
  '1-amino-3-imino-butan-2-one|C4H8N2O|21195711|3d|15|14|O 0.585 -1.3152 0.6865|N 2.6312 0.2697 -0.1634|N -1.9023 -0.7629 -0.7454|C 1.2776 0.7466 -0.4105,1-1|C 0.2984 -0.2664 0.126,0-2,3-1|C -1.1666 0.0409 -0.0529,2-2,4-1|C -1.7233 1.2872 0.5597,5-1|H 1.1119 0.8756 -1.4839,3-1|H 1.1272 1.6992 0.1047,3-1|H -1.4904 2.14 -0.0834,6-1|H -1.276 1.4465 1.5447,6-1|H -2.8079 1.2128 0.675,6-1|H 3.2987 0.9496 -0.5254,1-1|H 2.7926 -0.5894 -0.688,1-1|H -2.8679 -0.4213 -0.7906,2-1',
  '1-amino-3-imino-urea|CH4N4O|21187578|3d|10|9|O 0.0407 -1.3284 0|N -1.1167 0.6625 0|N -2.3446 0.034 0,1-1|N 1.1667 0.7022 -1.0E-4|N 2.2128 0.0263 0,3-2|C 0.041 -0.0965 1.0E-4,0-2,1-1,3-1|H -1.0896 1.6767 -1.0E-4,1-1|H -2.8527 0.3774 -0.8139,2-1|H -2.8526 0.3772 0.8141,2-1|H 3.0464 0.6246 -1.0E-4,4-1',
  '1-amino-3-isopropyl-urea|C4H11N3O|13157241|3d|19|18|O 0.9482 -1.1291 -0.8056|N -0.3877 0.4811 0.1964|N 1.8932 0.6227 0.3911|N 3.1835 0.191 0.1633,2-1|C -1.661 -0.0651 -0.2209,1-1|C -2.6579 1.0711 -0.4063,4-1|C -2.149 -1.0679 0.8167,4-1|C 0.8308 -0.1039 -0.1347,0-2,1-1,2-1|H -1.5241 -0.5818 -1.1779,4-1|H -3.6264 0.6885 -0.7449,5-1|H -2.8172 1.6214 0.5279,5-1|H -2.297 1.7869 -1.153,5-1|H -1.4339 -1.8894 0.9354,6-1|H -3.1108 -1.499 0.5199,6-1|H -2.2746 -0.5972 1.7983,6-1|H -0.3817 1.2839 0.8187,1-1|H 1.7522 1.4651 0.9386,2-1|H 3.619 0.0659 1.0761,3-1|H 3.6793 0.9625 -0.2815,3-1',
  '1-amino-3-isopropylimino-urea|C4H10N4O|20314772|3d|19|18|O -1.4567 -1.1899 -0.7311|N 0.8727 -0.3411 -0.0924|N -0.0777 0.3549 0.3193,1-2|N -2.3459 0.6108 0.3964|N -3.644 0.2445 0.1082,3-1|C 2.1632 0.214 0.312,1-1|C 3.1538 -0.9254 0.5003,5-1|C 2.6316 1.1989 -0.7489,5-1|C -1.297 -0.1667 -0.0639,0-2,2-1,3-1|H 2.0757 0.7427 1.2712,5-1|H 3.2839 -1.496 -0.426,6-1|H 4.1335 -0.5466 0.809,6-1|H 2.8003 -1.6217 1.2685,6-1|H 2.7246 0.7143 -1.7273,7-1|H 3.6058 1.6234 -0.485,7-1|H 1.9218 2.026 -0.8577,7-1|H -2.1873 1.4502 0.9438,3-1|H -4.1304 0.153 0.9992,4-1|H -4.0759 1.0355 -0.3678,4-1',
  '1-amino-3-keto-urea|CH3N3O2|22635153|3d|9|8|O 0.4071 1.5495 0|O -1.8751 -0.8869 0|N 0.7871 -0.7382 0|N 2.1597 -0.5999 0,2-1|N -1.4723 0.2816 0,1-2|C -0.0064 0.394 0,0-2,2-1,4-1|H 0.3959 -1.6749 0,2-1|H 2.5078 -1.1043 0.8143,3-1|H 2.508 -1.1051 -0.8137,3-1',
  '1-amino-3-methoxy-acetone|C4H9NO2|21922550|3d|16|15|O -1.8606 -0.3572 0.0121|O 0.6561 -1.2862 -0.0146|N 2.9205 0.0058 0.0219|C -0.8304 0.6085 -0.0105,0-1|C 0.5298 -0.0615 -0.0031,1-2,3-1|C 1.7365 0.8464 -0.0117,2-1,4-1|C -3.1519 0.2442 0.0059,0-1|H -0.9068 1.2146 -0.9196,3-1|H -0.9001 1.2479 0.876,3-1|H 1.7247 1.4595 -0.917,5-1|H 1.7057 1.4874 0.8735,5-1|H 3.7525 0.5946 0.0227,2-1|H 2.9717 -0.5513 -0.8304,2-1|H -3.9013 -0.5515 0.024,6-1|H -3.2924 0.8379 -0.9025,6-1|H -3.2851 0.8718 0.8923,6-1',
  '1-amino-3-methoxy-propan-2-ol|C4H11NO2|124510|3d|18|17|O 1.7682 -0.0769 0.314|O -0.356 -1.825 -0.0895|N -2.2658 1.3313 0.139|C -0.5997 -0.467 0.2792,1-1|C 0.5459 0.3918 -0.2476,0-1,3-1|C -1.9696 -0.0311 -0.2408,2-1,3-1|C 2.8768 0.6769 -0.1543,0-1|H -0.5864 -0.441 1.3761,3-1|H 0.4077 1.444 0.0237,4-1|H 0.6058 0.305 -1.3392,4-1|H -2.0019 -0.1291 -1.3322,5-1|H -2.7431 -0.7041 0.1472,5-1|H -2.2683 1.4169 1.1545,2-1|H -3.2047 1.5775 -0.1711,2-1|H -1.078 -2.3626 0.2782,1-1|H 3.7842 0.2772 0.3064,6-1|H 2.7752 1.7283 0.1317,6-1|H 2.9702 0.589 -1.241,6-1',
  '1-amino-3-methyl-urea|C2H7N3O|256005|3d|13|12|O 0.0299 -1.3555 1.0E-4|N -1.1396 0.6483 2.0E-4|N 1.1563 0.6755 2.0E-4|N 2.4003 0.0793 -4.0E-4,2-1|C 0.0193 -0.1247 4.0E-4,0-2,1-1,2-1|C -2.4661 0.077 -4.0E-4,1-1|H -1.0501 1.6588 0.0427,1-1|H -2.4607 -0.9135 -0.4621,5-1|H -3.1299 0.7447 -0.5544,5-1|H -2.8057 -0.0023 1.0353,5-1|H 1.1029 1.6886 -8.0E-4,2-1|H 2.8999 0.4367 0.8129,3-1|H 2.8985 0.4352 -0.8152,3-1',
  '1-amino-3-methylene-urea|C2H5N3O|21187130|3d|11|10|O -0.0023 1.3468 0|N -1.1208 -0.6652 1.0E-4|N -2.3679 -0.0718 -2.0E-4,1-1|N 1.1632 -0.6627 0|C 0.0241 0.1156 2.0E-4,0-2,1-1,3-1|C 2.3037 -0.0627 -1.0E-4,3-2|H -1.0693 -1.6786 1.0E-4,1-1|H -2.8657 -0.4303 0.8137,2-1|H -2.8653 -0.4302 -0.8143,2-1|H 3.2289 -0.6601 -2.0E-4,5-1|H 2.4263 1.0334 1.0E-4,5-1',
  '1-amino-3-nitro-acetone|C3H6N2O3|20267094|3d|14|13|O -0.6146 -1.2008 0.1118|O 2.1643 -0.0127 1.1303|O 2.1799 -0.3268 -1.0548|N 1.7066 0.1339 -0.0091,1-1,2-2|N -3.1303 -0.2642 0.0506|C 0.4789 0.9321 -0.1387,3-1|C -0.7198 0.0185 -0.0179,0-2,5-1|C -2.0649 0.7201 -0.0722,4-1,6-1|H 0.4728 1.6775 0.6613,5-1|H 0.4883 1.4213 -1.1164,5-1|H -2.1523 1.2539 -1.0229,7-1|H -2.1227 1.4319 0.7564,7-1|H -3.1071 -0.895 -0.7499,4-1|H -4.0322 0.209 0.01,4-1',
  '1-amino-3-propyl-urea|C4H11N3O|12676227|3d|19|18|O -1.0397 -1.2753 -0.5589|N 0.2744 0.1408 0.7273|N -1.9011 0.7249 0.2478|N -3.1381 0.5193 -0.3272,2-1|C 1.4654 -0.6627 0.7178,1-1|C 2.3811 -0.3296 -0.4539,4-1|C 2.8639 1.1138 -0.4316,5-1|C -0.9059 -0.2312 0.0787,0-2,1-1,2-1|H 1.184 -1.7205 0.6754,4-1|H 1.9823 -0.4911 1.668,4-1|H 3.2505 -0.9966 -0.4271,5-1|H 1.8607 -0.5158 -1.4009,5-1|H 0.2929 1.0257 1.2249,1-1|H 3.3828 1.3392 0.5055,6-1|H 3.5625 1.2889 -1.256,6-1|H 2.0327 1.8168 -0.5441,6-1|H -1.7482 1.5737 0.7819,2-1|H -3.3226 1.3224 -0.9269,3-1|H -3.8249 0.5658 0.4244,3-1',
  '1-amino-3-vinylimino-urea|C3H6N4O|21997330|3d|14|13|O -1.0671 -1.3768 0|N -2.062 0.7005 0|N -3.3363 0.1724 2.0E-4,1-1|N 0.2179 0.5578 -2.0E-4|N 1.209 -0.1993 -3.0E-4,3-2|C -0.9689 -0.1488 0,0-2,1-1,3-1|C 2.4068 0.4473 2.0E-4,4-1|C 3.6007 -0.153 2.0E-4,6-2|H -1.9536 1.7093 -1.0E-4,1-1|H -3.8155 0.5555 -0.8136,2-1|H -3.8151 0.5553 0.8144,2-1|H 2.3892 1.5357 6.0E-4,6-1|H 4.5131 0.433 6.0E-4,7-1|H 3.6871 -1.2342 -3.0E-4,7-1',
  '1-amino-4-hydroperoxy-butan-2-ol|C4H11NO3|20705249|3d|19|18|O 1.1371 -1.3814 0.3394|O -2.6238 0.5288 0.2328|O -3.7451 -0.2793 -0.2153,1-1|N 3.5314 0.0615 -0.2676|C 1.0746 -0.0863 -0.2558,0-1|C -0.2131 0.5984 0.2109,4-1|C 2.3038 0.7252 0.164,3-1,4-1|C -1.465 -0.167 -0.2085,1-1,5-1|H 1.0569 -0.2175 -1.3439,4-1|H -0.2202 0.6945 1.3046,5-1|H -0.2655 1.6199 -0.1858,5-1|H 2.2623 1.7312 -0.2671,6-1|H 2.3395 0.8231 1.2547,6-1|H -1.5003 -0.2613 -1.3,7-1|H -1.4676 -1.1708 0.2311,7-1|H 1.1625 -1.2668 1.3047,0-1|H 4.3324 0.6429 -0.0244,3-1|H 3.5363 -0.0214 -1.2834,3-1|H -3.9059 -0.7105 0.6414,2-1',
  '1-amino-4-nitro-butan-2-one|C4H8N2O3|10749220|3d|17|16|O -1.6424 1.3411 0.0569|O 2.8828 -0.3367 1.1191|O 2.9537 -0.2074 -1.0793|N 2.4087 -0.0058 0.0192,1-1,2-2|N -3.8004 -0.2615 0.0412|C 0.0157 -0.4087 -0.0975|C 1.0913 0.6567 0.0127,3-1,5-1|C -1.407 0.1364 -0.0256,0-2,5-1|C -2.5024 -0.9142 -0.0468,4-1,7-1|H 0.1149 -0.9496 -1.0464,5-1|H 0.1257 -1.1376 0.7151,5-1|H 1.0043 1.2348 0.9387,6-1|H 1.0675 1.353 -0.832,6-1|H -2.4326 -1.4741 -0.9837,8-1|H -2.3648 -1.5936 0.7993,8-1|H -3.883 0.2163 0.938,4-1|H -4.5343 -0.9687 0.0304,4-1',
  '1-aminoacetone|C3H7NO|215|3d|12|11|O -0.4258 1.3143 0.0019|N 1.9482 0.0331 -0.0050|C 0.7546 -0.7998 0.0059,1-1|C -0.4755 0.0848 9.0E-4,0-2,2-1|C -1.8014 -0.6324 -0.0037,3-1|H 0.7443 -1.4235 0.9042,2-1|H 0.7402 -1.4395 -0.881,2-1|H -1.8792 -1.2524 -0.9001,4-1|H -1.8856 -1.2518 0.8926,4-1|H -2.6161 0.0971 -0.0069,4-1|H 1.947 0.6506 0.8057,1-1|H 1.9426 0.6357 -0.827,1-1',
  '1-aminoallylamine|C3H8N2|22617399|3d|13|12|N -1.1986 1.214 -0.0326|N -1.3077 -1.162 -0.038|C -0.4649 -0.0123 0.28,0-1,1-1|C 0.8834 -0.0107 -0.3974,2-1|C 2.0878 -0.0291 0.188,3-2|H -0.3107 -0.0273 1.3657,2-1|H 0.8676 0.0041 -1.4869,3-1|H -0.7036 2.0166 0.3554,0-1|H -2.1019 1.1886 0.439,0-1|H -1.5062 -1.1741 -1.0373,1-1|H -0.8094 -2.0254 0.1729,1-1|H 2.9923 -0.0273 -0.4103,4-1|H 2.1875 -0.0461 1.2675,4-1',
  '1-aminobut-1-enylamine|C4H10N2|22728377|3d|16|15|N -2.1512 -0.6189 0.3148|N -0.9285 1.3661 -0.1124|C 1.5256 -0.1659 -0.5984|C 0.1698 -0.7047 -0.2353,2-1|C 2.3518 0.1293 0.6437,2-1|C -0.9675 -0.0059 -0.0125,0-1,1-1,3-2|H 2.0431 -0.9129 -1.2122,2-1|H 1.4499 0.7312 -1.2219,2-1|H 0.1272 -1.7893 -0.1357,3-1|H 1.8818 0.902 1.2612,4-1|H 3.3469 0.4854 0.3584,4-1|H 2.4785 -0.7684 1.2584,4-1|H -2.1988 -1.6267 0.3959,0-1|H -2.9726 -0.0501 0.475,0-1|H -0.0695 1.8599 -0.3129,1-1|H -1.7783 1.8872 0.0644,1-1',
  '1-aminobut-3-en-1-ol|C4H9NO|23342193|3d|15|14|O -1.2219 -1.3333 0.046|N -2.1285 0.8583 -0.0706|C -0.9641 0.017 -0.3274,0-1,1-1|C 0.2419 0.5489 0.4572,2-1|C 1.4725 -0.2817 0.2189,3-1|C 2.6001 0.1908 -0.3241,4-2|H -0.7445 0.0302 -1.4009,2-1|H 0.0318 0.5137 1.5343,3-1|H 0.4269 1.5985 0.1961,3-1|H 1.4449 -1.3237 0.5269,4-1|H -2.9331 0.4793 -0.5679,1-1|H -2.363 0.8195 0.9205,1-1|H -2.0555 -1.5891 -0.3837,0-1|H 3.4582 -0.4583 -0.4604,5-1|H 2.6877 1.2241 -0.6409,5-1',
  '1-aminobut-3-en-2-ol|C4H9NO|233916|3d|15|14|O -0.3281 -1.5442 0.0561|N -2.3731 0.427 -0.258|C 0.0084 -0.1873 -0.2321,0-1|C -1.0769 0.7236 0.3484,1-1,2-1|C 1.3422 0.1131 0.3914,2-1|C 2.4276 0.4678 -0.3057,4-2|H 0.0473 -0.0772 -1.3228,2-1|H -0.8337 1.7781 0.1778,3-1|H -1.1711 0.5721 1.4301,3-1|H 1.426 0.0229 1.4717,4-1|H -2.5943 -0.5587 -0.1202,1-1|H -2.315 0.5607 -1.2671,1-1|H 0.3529 -2.1091 -0.3478,0-1|H 3.3654 0.666 0.2016,5-1|H 2.4014 0.5665 -1.3852,5-1',
  '1-aminobut-3-yn-2-ol|C4H7NO|18467387|3d|13|12|O 0.3024 1.5257 0.1876|N 2.4129 -0.4002 -0.0459|C 1.0284 -0.7799 0.2241,1-1|C 0.0606 0.2408 -0.3798,0-1,2-1|C -1.3327 -0.1387 -0.1041,3-1|C -2.4715 -0.4478 0.1182,4-3|H 0.8942 -0.835 1.3113,2-1|H 0.8409 -1.7783 -0.1866,2-1|H 0.2231 0.3152 -1.4615,3-1|H 3.0395 -1.0525 0.4235,1-1|H 2.5998 0.5174 0.3567,1-1|H -0.2699 2.164 -0.272,0-1|H -3.4815 -0.722 0.3155,5-1',
  '1-aminobuta-1,3-dienylamine|C4H8N2|23192039|3d|14|13|N 2.0434 0.9457 -2.0E-4|N 1.3389 -1.3159 1.0E-4|C 1.0231 0.0211 0,0-1,1-1|C -0.2541 0.4719 3.0E-4,2-2|C -1.4617 -0.3276 -2.0E-4,3-1|C -2.6896 0.2048 0,4-2|H -0.4184 1.55 4.0E-4,3-1|H -1.3762 -1.4092 -5.0E-4,4-1|H 1.8406 1.9374 -7.0E-4,0-1|H 3.0009 0.6179 -0.0011,0-1|H 0.6215 -2.0279 -3.0E-4,1-1|H 2.3152 -1.5836 -7.0E-4,1-1|H -3.5637 -0.438 -3.0E-4,5-1|H -2.8534 1.2773 5.0E-4,5-1',
  '1-aminobutan-1-ol|C4H11NO|12598244|3d|17|16|O 1.2478 1.3102 0.2247|N 2.1534 -0.8844 0.0925|C -0.2712 -0.5581 0.12|C -1.4406 0.3382 -0.3007,2-1|C 1.08 0.0092 -0.3268,0-1,1-1,2-1|C -2.7694 -0.2151 0.1904,3-1|H -0.4119 -1.5639 -0.2953,2-1|H -0.2862 -0.6495 1.2144,2-1|H -1.3128 1.349 0.1026,3-1|H -1.4657 0.4248 -1.3932,3-1|H 1.0973 0.1027 -1.418,4-1|H -3.5907 0.4361 -0.125,5-1|H -2.9527 -1.2144 -0.2171,5-1|H -2.7879 -0.2802 1.2829,5-1|H 3.0501 -0.4827 -0.1776,1-1|H 2.1653 -0.9472 1.1096,1-1|H 2.1558 1.5883 0.0171,0-1',
  '1-aminobutan-2-ol|C4H11NO|26107|3d|17|16|O 0.5753 1.612 0.0398|N -2.1783 -0.8578 -0.1406|C -0.0213 0.3591 -0.2982,0-1|C 0.8192 -0.764 0.3225,2-1|C -1.4683 0.3656 0.2068,1-1,2-1|C 2.2734 -0.715 -0.1302,3-1|H -0.0051 0.277 -1.3912,2-1|H 0.8005 -0.6838 1.4163,3-1|H 0.4088 -1.7438 0.056,3-1|H -1.496 0.5108 1.2932,4-1|H -1.9989 1.2237 -0.2219,4-1|H 2.8284 -1.5565 0.2967,5-1|H 2.7645 0.2074 0.1951,5-1|H 2.3459 -0.7795 -1.2205,5-1|H -1.7671 -1.6525 0.3456,1-1|H -2.0732 -1.0469 -1.1365,1-1|H 0.5716 1.6932 1.009,0-1',
  '1-aminobutan-2-one|C4H9NO|11607913|3d|15|14|O -0.017 -1.2731 0.0046|N -2.4456 -0.1172 -0.0037|C 1.2689 0.7649 0.0103|C -0.0197 -0.0428 0.0043,0-2,2-1|C -1.2969 0.7767 -0.0045,1-1,3-1|C 2.5103 -0.1086 -0.011,2-1|H 1.2757 1.3894 0.9097,2-1|H 1.2669 1.4169 -0.8696,2-1|H -1.3169 1.4043 0.891,4-1|H -1.3113 1.4085 -0.8973,4-1|H 2.5442 -0.7654 0.8646,5-1|H 3.4124 0.511 -0.0086,5-1|H 2.5313 -0.7403 -0.9051,5-1|H -2.454 -0.6643 -0.8639,1-1|H -3.3021 0.4352 -0.0132,1-1',
  '1-aminobutane-1,1-diol|C4H11NO2|18689284|3d|18|17|O -1.8781 1.0509 -0.3183|O -1.0797 -0.3575 1.3545|N -1.1337 -1.1362 -0.8901|C 0.4721 0.5942 -0.1774|C -0.9447 0.0164 -0.0167,0-1,1-1,2-1,3-1|C 1.5986 -0.3892 0.1598,3-1|C 2.9654 0.2215 -0.1119,5-1|H 0.572 1.4748 0.4721,3-1|H 0.5978 0.9675 -1.2028,3-1|H 1.5035 -1.3026 -0.4375,5-1|H 1.5404 -0.6822 1.2141,5-1|H 3.1183 1.1233 0.4894,6-1|H 3.0729 0.4894 -1.1678,6-1|H 3.7561 -0.4924 0.1393,6-1|H -2.0863 -1.4833 -0.7908,2-1|H -1.0345 -0.8458 -1.8618,2-1|H -2.6846 0.6146 -0.6401,0-1|H -1.7125 -1.0947 1.38,1-1',
  '1-aminobutane-1,2,2-triol|C4H11NO3|22003062|3d|19|18|O 0.3607 -1.0332 -1.3665|O -0.4804 -1.471 0.7653|O 1.9902 -0.2591 0.8144|N 1.2624 1.579 -0.4966|C -0.1951 -0.4412 -0.1875,0-1,1-1|C -1.5337 0.2284 -0.5573,4-1|C 0.8567 0.5167 0.417,2-1,3-1,4-1|C -2.2608 0.8803 0.6113,5-1|H -1.3815 0.9664 -1.3542,5-1|H -2.206 -0.5264 -0.9875,5-1|H 0.4659 0.9601 1.3391,6-1|H -2.4438 0.167 1.4205,7-1|H -3.231 1.2638 0.2786,7-1|H -1.6947 1.7253 1.0135,7-1|H 1.9448 2.178 -0.0339,3-1|H 0.4636 2.174 -0.711,3-1|H -0.3691 -1.3472 -1.9261,0-1|H -1.3201 -1.8937 0.5195,1-1|H 2.675 0.3707 1.0965,2-1',
  '1-aminobutane-1,2,4-triol|C4H11NO3|20247198|3d|19|18|O -0.4162 1.8453 0.0551|O -2.547 0.1324 0.4919|O 3.1138 -0.4572 0.2708|N -1.3019 -1.7314 -0.3068|C -0.4188 0.561 -0.5735,0-1|C 1.0372 0.1229 -0.7778,4-1|C -1.2413 -0.4051 0.2956,1-1,3-1,4-1|C 1.7742 -0.0679 0.5448,2-1,5-1|H -0.9084 0.6923 -1.5463,4-1|H 1.5725 0.8803 -1.3649,5-1|H 1.0874 -0.8017 -1.3651,5-1|H -0.8087 -0.4784 1.2978,6-1|H 1.7974 0.8587 1.1265,7-1|H 1.3275 -0.8607 1.1499,7-1|H -1.8871 -2.3361 0.2677,3-1|H -1.7602 -1.6706 -1.215,3-1|H 0.0695 2.4556 -0.5256,0-1|H -3.0685 -0.5533 0.9424,1-1|H 3.5605 -0.5667 1.1275,2-1',
  '1-aminobutane-1,2-diol|C4H11NO2|22167656|3d|18|17|O 0.5316 -1.5885 0.153|O -2.1381 -0.7747 -0.1862|N -1.4918 1.5119 -0.0914|C 0.2253 -0.2499 -0.2398,0-1|C 1.3285 0.6712 0.2979,3-1|C -1.1617 0.1437 0.2942,1-1,2-1,3-1|C 2.7061 0.2864 -0.2275,4-1|H 0.2104 -0.2366 -1.3372,3-1|H 1.3553 0.6223 1.3933,4-1|H 1.1327 1.7118 0.0174,4-1|H -1.1669 0.0625 1.387,5-1|H 2.7179 0.2642 -1.3218,6-1|H 3.0218 -0.6929 0.1446,6-1|H 3.4499 1.0185 0.1038,6-1|H -1.5287 1.5776 -1.1078,2-1|H -2.4272 1.7391 0.2427,2-1|H 1.2539 -1.9074 -0.414,0-1|H -3.0059 -0.4283 0.082,1-1',
  '1-aminobutane-1,3-diol|C4H11NO2|22313960|3d|18|17|O 1.439 -0.9359 -0.9446|O -2.3353 0.8433 -0.4267|N -1.607 -1.0306 0.8429|C -0.0057 0.6881 0.0767|C 1.268 -0.1503 0.2364,0-1,3-1|C -1.2835 -0.0989 -0.2296,1-1,2-1,3-1|C 2.5244 0.6843 0.445,4-1|H -0.1561 1.3015 0.9753,3-1|H 0.1422 1.4058 -0.7425,3-1|H 1.1596 -0.8387 1.0814,4-1|H -1.168 -0.6522 -1.1677,5-1|H 2.7085 1.335 -0.4169,6-1|H 3.4036 0.039 0.5463,6-1|H 2.4417 1.3047 1.3423,6-1|H -0.8866 -1.7479 0.9093,2-1|H -2.4705 -1.5205 0.6128,2-1|H 2.2265 -1.4918 -0.8158,0-1|H -3.1577 0.3317 -0.5093,1-1',
  '1-aminobutane-1,4-diol|C4H11NO2|22053029|3d|18|17|O -1.7139 -1.349 -0.2399|O 3.3101 -0.2962 0.1185|N -2.7656 0.7715 -0.0178|C -0.3272 0.6203 -0.1503|C 0.9182 -0.198 0.2005,3-1|C -1.6151 -0.0517 0.3363,0-1,2-1,3-1|C 2.1936 0.503 -0.2474,1-1,4-1|H -0.3634 0.7398 -1.2413,3-1|H -0.2412 1.6228 0.2874,3-1|H 0.8745 -1.1909 -0.2634,4-1|H 0.9621 -0.3734 1.2826,4-1|H -1.5795 -0.173 1.4247,5-1|H 2.2927 1.4803 0.2357,6-1|H 2.2033 0.6394 -1.3335,6-1|H -2.6866 1.684 0.4294,2-1|H -3.6129 0.3436 0.3527,2-1|H -2.5933 -1.6924 -0.0081,0-1|H 4.1073 0.1744 -0.179,1-1',
  '1-aminobutane-2,2-diol|C4H11NO2|9877349|3d|18|17|O 0.8418 -1.2332 0.9347|O -0.5419 -1.3855 -0.9336|N 1.7418 1.3381 0.0725|C 0.0391 -0.4875 0.0157,0-1,1-1|C -1.0687 0.2591 0.7844,3-1|C 0.9873 0.425 -0.7796,2-1,3-1|C -1.9993 1.0839 -0.0941,4-1|H -0.6269 0.899 1.5577,4-1|H -1.6814 -0.4751 1.3242,4-1|H 0.4399 0.9906 -1.5411,5-1|H 1.7068 -0.1976 -1.3267,5-1|H -2.7997 1.5171 0.5147,6-1|H -1.468 1.9104 -0.5746,6-1|H -2.4651 0.4708 -0.8715,6-1|H 0.2629 -1.5692 1.6393,0-1|H -1.3456 -1.7631 -0.5384,1-1|H 2.4174 1.8495 -0.4937,2-1|H 2.2815 0.8035 0.7519,2-1',
  '1-aminobutylamine|C4H12N2|15148285|3d|18|17|N 1.355 1.3156 0.2144|N 2.1192 -0.9372 0.0764|C -0.2921 -0.5301 0.1487|C 1.0708 -0.0068 -0.3311,0-1,1-1,2-1|C -1.4581 0.3732 -0.2673,2-1|C -2.7948 -0.2147 0.1589,4-1|H -0.2947 -0.6373 1.2422,2-1|H -0.4559 -1.5346 -0.2641,2-1|H 1.066 0.057 -1.4246,3-1|H -1.3526 1.3668 0.1823,4-1|H -1.4552 0.5052 -1.3555,4-1|H -2.9575 -1.1944 -0.3016,5-1|H -2.8421 -0.3333 1.2461,5-1|H -3.6134 0.4442 -0.1472,5-1|H 2.2864 1.6068 -0.0784,0-1|H 1.3783 1.2659 1.232,0-1|H 2.1506 -0.9901 1.0937,1-1|H 3.024 -0.5721 -0.2172,1-1',
  '1-aminoethane-1,1,2-triol|C2H7NO3|21652831|3d|13|12|O -0.377 0.6363 -1.2788|O -0.4163 1.0076 1.0186|O 1.9961 0.0032 0.0020|N -1.6162 -0.8359 0.1133|C -0.4323 0.0092 0.0011,0-1,1-1,3-1|C 0.8457 -0.8204 0.1438,2-1,4-1|H 0.8975 -1.2932 1.1308,5-1|H 0.8994 -1.594 -0.6304,5-1|H -1.6067 -1.3152 1.0128,3-1|H -1.5798 -1.5674 -0.5955,3-1|H -1.298 0.7632 -1.5628,0-1|H -1.3455 1.2119 1.2182,1-1|H 2.7738 -0.5723 0.1013,2-1',
  '1-aminoethane-1,1-diol|C2H7NO2|22221059|3d|12|11|O 0.5253 0.6716 1.1593|O 0.5102 0.6618 -1.171|N 0.4457 -1.39 0.0029|C 0.0242 0.0092 3.0E-4,0-1,1-1,2-1|C -1.5054 0.0473 0.0085,3-1|H -1.8594 1.0845 -0.0259,4-1|H -1.924 -0.4589 -0.8686,4-1|H -1.9168 -0.4041 0.918,4-1|H 1.4624 -1.4304 0.057,2-1|H 0.0998 -1.8472 0.8458,2-1|H -0.0766 1.4027 1.3774,0-1|H 1.3341 0.2105 -1.4202,1-1',
  '1-aminoethane-1,2-diol|C2H7NO2|12837404|3d|12|11|O -0.4713 -1.3547 0.1524|O 1.9152 -0.0102 -0.1088|N -1.7075 0.6715 0.0358|C -0.4744 -0.0131 -0.3298,0-1,2-1|C 0.738 0.7066 0.2505,1-1,3-1|H -0.3882 -0.0681 -1.4202,3-1|H 0.7001 0.745 1.3447,4-1|H 0.8243 1.7271 -0.1353,4-1|H -1.6701 1.6386 -0.2846,2-1|H -1.7833 0.7154 1.0512,2-1|H -1.3201 -1.7473 -0.1135,0-1|H 1.8232 -0.9142 0.2377,1-1',
  '1-aminoethanol|C2H7NO|522583|3d|11|10|O 0.0353 1.3575 0.1234|N 1.1872 -0.7262 0.1226|C 0.0306 0.0181 -0.3568,0-1,1-1|C -1.2531 -0.6494 0.1109,2-1|H 0.0452 0.0548 -1.4512,2-1|H -1.3156 -0.6647 1.2052,3-1|H -2.1246 -0.0872 -0.2428,3-1|H -1.332 -1.6769 -0.259,3-1|H 1.1666 -1.6738 -0.2522,1-1|H 2.0381 -0.295 -0.2353,1-1|H 0.9111 1.7258 -0.0824,0-1',
  '1-aminoethenol|C2H5NO|182031|3d|9|8|O -0.01 1.3514 0|N -1.1955 -0.6658 0|C 0.0102 -0.0314 0,0-1,1-1|C 1.1953 -0.6543 0,2-2|H -1.2364 -1.6773 -6.0E-4,1-1|H -2.0494 -0.1231 -8.0E-4,1-1|H 2.1234 -0.0921 0,3-1|H 1.2629 -1.7373 -1.0E-4,3-1|H -0.9475 1.6104 0,0-1',
  '1-aminoethoxy(dimethyl)amine|C4H12N2O|23544690|3d|19|18|O -0.0086 0.2296 0.5998|N -1.1625 -0.2217 -0.1736,0-1|N 1.428 -1.1876 -0.7099|C 1.1561 0.1665 -0.2337,0-1,2-1|C 2.3351 0.6436 0.6064,3-1|C -2.157 -0.5885 0.831,1-1|C -1.5911 0.9582 -0.92,1-1|H 1.0604 0.8491 -1.0843,3-1|H 3.2663 0.6505 0.0302,4-1|H 2.4741 0.0104 1.4905,4-1|H 2.1511 1.6586 0.976,4-1|H -1.7991 -1.4412 1.4182,5-1|H -3.0911 -0.8995 0.3511,5-1|H -2.3775 0.2342 1.5211,5-1|H -0.919 1.1755 -1.7551,6-1|H -1.6645 1.8508 -0.2876,6-1|H -2.5749 0.7829 -1.3711,6-1|H 2.2609 -1.1847 -1.2974,2-1|H 0.6587 -1.4928 -1.3042,2-1',
  '1-aminoethyl(1-aminovinyl)amine|C4H11N3|17888854|3d|18|17|N 0.029 -0.6197 0.0265|N -1.6579 1.2096 0.5657|N 1.545 1.2117 -0.4599|C -1.2259 0.0708 -0.2572,0-1,1-1|C -2.3515 -0.9713 -0.215,3-1|C 1.3072 -0.0723 -0.0256,0-1,2-1|C 2.3542 -0.8289 0.3655,5-2|H -1.1694 0.4306 -1.2924,3-1|H -0.0291 -1.5724 0.3764,0-1|H -2.4799 -1.3792 0.7946,4-1|H -2.13 -1.8105 -0.8846,4-1|H -3.3076 -0.5406 -0.5336,4-1|H -2.5285 1.5904 0.1965,1-1|H -0.9677 1.9555 0.496,1-1|H 2.4898 1.5745 -0.4884,2-1|H 0.7737 1.7779 -0.7877,2-1|H 2.2198 -1.8475 0.7165,6-1|H 3.3702 -0.4464 0.3434,6-1',
  '1-aminoethyl(2-aminoethyl)amine|C4H13N3|20351170|3d|20|19|N 0.2935 -0.4554 0.2663|N 1.9091 1.3501 0.2423|N -3.345 0.226 -0.1889|C 1.5325 0.0579 -0.3297,0-1,1-1|C -0.9011 0.1561 -0.3059,0-1|C -2.1512 -0.3983 0.3707,2-1,4-1|C 2.6622 -0.9364 -0.0547,3-1|H 1.4276 0.1525 -1.4174,3-1|H -0.947 -0.0451 -1.3837,4-1|H -0.874 1.2438 -0.17,4-1|H 0.2398 -1.465 0.1297,0-1|H -2.1185 -0.2093 1.45,5-1|H -2.2161 -1.4823 0.2243,5-1|H 2.8257 -1.0802 1.02,6-1|H 2.4385 -1.9151 -0.4948,6-1|H 3.6048 -0.5904 -0.4943,6-1|H 1.2111 2.0492 -0.0058,1-1|H 2.7855 1.6667 -0.1711,1-1|H -3.3137 1.2321 -0.0289,2-1|H -4.1681 -0.1162 0.3051,2-1',
  '1-aminoethyl(dimethyl)amine|C4H12N2|18943179|3d|18|17|N -0.6821 -0.0161 0.3004|N 1.368 1.2614 0.088|C 0.662 0.0376 -0.32,0-1,1-1|C 1.5591 -1.1484 0.0648,2-1|C -1.5234 1.1238 -0.0786,0-1|C -1.3836 -1.2584 -0.0546,0-1|H 0.5683 0.0499 -1.4138,2-1|H 1.1904 -2.0881 -0.3586,3-1|H 1.629 -1.2633 1.1526,3-1|H 2.5763 -1.0151 -0.3229,3-1|H -1.1249 2.0667 0.3093,4-1|H -2.5239 1.0292 0.36,4-1|H -1.6349 1.2092 -1.1656,4-1|H -0.8875 -2.1338 0.3756,5-1|H -1.463 -1.3909 -1.1396,5-1|H -2.3967 -1.264 0.3649,5-1|H 0.9168 2.0724 -0.3319,1-1|H 2.3159 1.2528 -0.2878,1-1',
  '1-aminoethyl(ethyl)amine|C4H12N2|21879907|3d|18|17|N -0.2974 -0.3906 0.2451|N 1.43 1.3083 0.2207|C 0.994 0.0204 -0.318,0-1,1-1|C -1.4274 0.2711 -0.398,0-1|C 2.0462 -1.031 0.04,2-1|C -2.7453 -0.1782 0.21,3-1|H 0.9376 0.0782 -1.4119,2-1|H -0.4106 -1.3994 0.1431,0-1|H -1.3524 1.3583 -0.2866,3-1|H -1.4398 0.0447 -1.4707,3-1|H 2.1584 -1.1419 1.1252,4-1|H 1.7775 -2.0104 -0.3723,4-1|H 3.0254 -0.7621 -0.3729,4-1|H -2.8905 -1.2569 0.0887,5-1|H -2.7868 0.0552 1.2793,5-1|H -3.5814 0.3315 -0.2795,5-1|H 0.7871 2.0385 -0.0805,1-1|H 2.3393 1.5537 -0.1691,1-1',
  '1-aminoethyl(methyl)amine|C3H10N2|18997278|3d|15|14|N -0.7623 -0.5043 0.3811|N 0.7474 1.3744 0.1314|C 0.4172 0.0216 -0.3159,0-1,1-1|C 1.612 -0.8871 -0.0198,2-1|C -2.0143 -0.0046 -0.1768,0-1|H 0.2561 0.0209 -1.4009,2-1|H -0.7699 -1.5223 0.3146,0-1|H 1.8329 -0.9331 1.0533,3-1|H 1.423 -1.9089 -0.3685,3-1|H 2.5125 -0.5301 -0.5327,3-1|H -2.0943 1.0825 -0.0826,4-1|H -2.8542 -0.4409 0.373,4-1|H -2.1227 -0.2831 -1.23,4-1|H -0.0028 2.0114 -0.131,1-1|H 1.581 1.7031 -0.3547,1-1',
  '1-aminoethyl-(aminomethyl)-methyl-amine|C4H13N3|18916069|3d|20|19|N -0.2847 -0.3211 -0.1526|N 1.4588 1.1888 0.7262|N -2.6649 0.0814 -0.4062|C 1.0156 0.345 -0.3881,0-1,1-1|C -1.3794 0.6514 -0.0045,0-1,2-1|C 2.1209 -0.6613 -0.7278,3-1|C -0.2663 -1.2842 0.953,0-1|H 0.9092 0.9889 -1.2702,3-1|H -1.4476 1.0285 1.0228,4-1|H -1.2104 1.5182 -0.6548,4-1|H 3.018 -0.1369 -1.078,5-1|H 2.4187 -1.2698 0.1329,5-1|H 1.8033 -1.3346 -1.5318,5-1|H 0.457 -2.0862 0.7784,6-1|H -1.2381 -1.7835 1.0421,6-1|H -0.0468 -0.8159 1.9182,6-1|H 0.735 1.865 0.9607,1-1|H 1.6122 0.6209 1.5571,1-1|H -3.3843 0.8014 -0.3531,2-1|H -2.6137 -0.1995 -1.3845,2-1',
  '1-aminoethylamine|C2H8N2|5242187|3d|12|11|N -0.7153 -1.1862 0.1232|N -0.6906 1.2003 0.123|C -0.0207 -4.0E-4 -0.3623,0-1,1-1|C 1.4267 -0.0137 0.1161,2-1|H -0.036 0.0039 -1.4575,2-1|H 1.955 -0.8965 -0.2616,3-1|H 1.9646 0.8705 -0.2443,3-1|H 1.495 -0.0249 1.2104,3-1|H -0.2618 -2.0239 -0.239,0-1|H -1.666 -1.1933 -0.2435,0-1|H -0.6976 1.1972 1.1421,1-1|H -1.6672 1.1794 -0.1674,1-1',
  '1-aminoethylcarbamic acid|C3H8N2O2|17815400|3d|15|14|O 2.2558 -0.7342 0.5238|O 1.529 1.0132 -0.7246|N 0.0378 -0.5011 0.2237|N -2.162 -0.9897 -0.4449|C -1.199 0.0869 -0.2573,2-1,3-1|C -1.7441 1.1076 0.7348,4-1|C 1.2826 0.0173 -0.0554,0-1,1-2,2-1|H -1.009 0.5789 -1.2174,4-1|H -1.9267 0.6572 1.7174,5-1|H -1.0292 1.9251 0.8796,5-1|H -2.684 1.542 0.3773,5-1|H -0.0203 -1.33 0.8069,2-1|H -1.7612 -1.6923 -1.0647,3-1|H -2.3296 -1.4578 0.4448,3-1|H 3.1511 -0.3796 0.3365,0-1',
  '1-aminoethylurea|C3H9N3O|21537607|3d|16|15|O -1.4969 -1.0272 -0.7286|N -0.0335 0.5067 0.225|N 2.1658 0.9934 -0.4458|N -2.302 0.7278 0.5148|C 1.2039 -0.0832 -0.2536,1-1,2-1|C 1.7504 -1.0979 0.7436,4-1|C -1.2877 -0.0195 -0.0553,0-2,1-1,3-1|H 1.0115 -0.5808 -1.2106,4-1|H 1.9423 -0.6383 1.7203,5-1|H 2.6854 -1.5416 0.3845,5-1|H 1.0321 -1.9099 0.9015,5-1|H 0.028 1.3344 0.8092,1-1|H 1.8083 1.6423 -1.1454,2-1|H 3.0349 0.6162 -0.8213,2-1|H -2.1079 1.5565 1.0667,3-1|H -3.2756 0.4678 0.3976,3-1',
  '1-aminooxy-2-methyl-propan-2-ol|C4H11NO2|22285916|3d|18|17|O -1.8052 0.211 1.1025|O 1.5196 -0.0778 -0.41|N 2.8333 0.0509 0.1994,1-1|C -0.8654 0.0085 0.044,0-1|C 0.5533 0.1295 0.6142,1-1,3-1|C -1.0896 -1.3917 -0.5296,3-1|C -1.146 1.0697 -1.0206,3-1|H 0.6794 1.1247 1.0621,4-1|H 0.686 -0.6057 1.4198,4-1|H -0.4225 -1.6039 -1.3712,5-1|H -0.9335 -2.1564 0.2399,5-1|H -2.123 -1.5113 -0.8756,5-1|H -1.0253 2.0765 -0.6048,6-1|H -2.1803 1.0046 -1.3776,6-1|H -0.4796 0.9695 -1.8833,6-1|H -2.7005 0.1104 0.7363,0-1|H 2.8069 -0.6423 0.9449,2-1|H 2.8007 0.9793 0.6165,2-1',
  '1-aminooxy-3-(hydroxyamino)propan-2-ol|C3H10N2O3|13273151|3d|18|17|O 0.4893 -1.9457 0.1309|O 2.2673 0.1183 -0.2896|O -3.422 0.6945 0.1059|N -2.008 0.7641 -0.2327,2-1|N 3.1401 1.1221 0.1835,1-1|C 0.0020 -0.6738 -0.2984,0-1|C -1.4298 -0.4808 0.1977,3-1,5-1|C 0.9611 0.4012 0.2027,1-1,5-1|H 0.0159 -0.6936 -1.3952,5-1|H -2.0317 -1.3296 -0.1535,6-1|H -1.4434 -0.5417 1.2934,6-1|H 0.9892 0.3909 1.3,7-1|H 0.6469 1.3936 -0.142,7-1|H -2.0568 0.7997 -1.25,3-1|H 1.3975 -2.0392 -0.2042,0-1|H 3.859 0.5696 0.6479,4-1|H 3.5514 1.4646 -0.6833,4-1|H -3.5145 1.5419 0.5734,2-1',
  '1-aminooxy-3-(methoxyamino)propan-2-ol|C4H12N2O3|21653054|3d|21|20|O -1.1347 -1.9987 -0.455|O -2.2934 0.5537 -0.4293|O 2.3819 0.2331 -0.477|N 1.7654 -0.0728 0.8063,2-1|N -3.0808 1.5697 0.2493,1-1|C -0.3353 -0.8269 -0.2702,0-1|C 0.9062 -1.2173 0.5353,3-1,5-1|C -1.1878 0.2407 0.4121,1-1,5-1|C 2.9786 1.5185 -0.3714,2-1|H -0.0558 -0.4876 -1.2742,5-1|H 0.593 -1.6528 1.4923,6-1|H 1.4564 -2.0149 0.0192,6-1|H -1.5596 -0.1425 1.371,7-1|H -0.5958 1.1464 0.5881,7-1|H 2.5762 -0.4033 1.3303,3-1|H -1.4099 -2.3146 0.4227,0-1|H 3.4336 1.7653 -1.3347,8-1|H 3.7629 1.5192 0.3925,8-1|H 2.2227 2.2765 -0.1409,8-1|H -3.2866 1.1378 1.1483,4-1|H -2.4074 2.3197 0.3945,4-1',
  '1-aminooxy-3-(methylamino)propan-2-ol|C4H12N2O2|15153703|3d|20|19|O 0.7195 2.0768 -0.379|O 1.5503 -0.6127 -0.4753|N -1.8273 -0.4746 0.4393|N 2.479 -1.5724 -0.1078,1-1|C 0.0823 1.0688 0.4068,0-1|C -1.1372 0.528 -0.3397,2-1,4-1|C 1.1137 -0.0057 0.7371,1-1,4-1|C -2.9804 -1.0083 -0.2814,2-1|H -0.2456 1.5491 1.3369,4-1|H -1.8061 1.3679 -0.5689,5-1|H -0.8227 0.1235 -1.3103,5-1|H 0.6863 -0.7596 1.4102,6-1|H 1.9756 0.4609 1.2329,6-1|H -2.138 -0.074 1.3238,2-1|H 1.4568 2.4358 0.1436,0-1|H -3.4716 -1.7694 0.3327,7-1|H -2.6745 -1.4865 -1.2174,7-1|H -3.7133 -0.225 -0.4999,7-1|H 3.2958 -1.3115 -0.6579,3-1|H 2.1018 -2.4186 -0.5315,3-1',
  '1-aminooxy-3-methoxy-propan-2-ol|C4H11NO3|22286103|3d|19|18|O -2.4006 0.1571 0.2899|O -0.0209 1.4993 -0.3092|O 2.4112 0.2108 0.298|N 3.5883 -0.5206 -0.1406,2-1|C -0.0021 0.2024 0.2917,1-1|C -1.2484 -0.545 -0.1643,0-1,4-1|C 1.2697 -0.5185 -0.1406,2-1,4-1|C -3.5973 -0.4855 -0.1249,0-1|H -0.0073 0.3596 1.3761,4-1|H -1.254 -1.5611 0.2466,5-1|H -1.278 -0.5976 -1.2595,5-1|H 1.292 -0.5914 -1.2357,6-1|H 1.2822 -1.5278 0.289,6-1|H -0.8446 1.9362 -0.0327,1-1|H -4.4462 0.0907 0.253,7-1|H -3.6523 -1.498 0.2866,7-1|H -3.6571 -0.5184 -1.2171,7-1|H 3.4553 -0.5833 -1.1482,3-1|H 3.4477 -1.4442 0.2647,3-1',
  '1-aminooxyacetone|C3H7NO2|20700160|3d|13|12|O -1.3666 0.4061 -0.0044|O 1.1751 1.277 0.0015|N -2.6557 -0.2737 1.0E-4,0-1|C -0.3574 -0.5812 0.0050,0-1|C 1.0153 0.0573 0.0010,1-2,3-1|C 2.1893 -0.8854 -0.0031,4-1|H -0.434 -1.1961 0.9093,3-1|H -0.4327 -1.2107 -0.8894,3-1|H 2.1559 -1.5085 -0.9002,5-1|H 3.1215 -0.3137 -0.0046,5-1|H 2.1602 -1.5109 0.8925,5-1|H -2.598 -0.859 0.8315,2-1|H -2.5967 -0.8719 -0.8221,2-1',
  '1-aminooxybut-3-en-2-one|C4H7NO2|20248835|3d|14|13|O 1.8042 0.2425 0.013|O -0.4073 1.7387 -0.0024|N 2.8763 -0.7432 0,0-1|C 0.5752 -0.4579 -0.0155,0-1|C -0.5828 0.5201 -0.0036,1-2,3-1|C -1.9774 -5.0E-4 0.0052,4-1|C -2.2881 -1.2997 0.0032,5-2|H 0.4938 -1.0953 0.8726,3-1|H 0.5081 -1.0542 -0.933,3-1|H -2.7684 0.7429 0.0144,5-1|H -3.3298 -1.6045 0.0105,6-1|H -1.5445 -2.0874 -0.0063,6-1|H 2.6759 -1.2835 -0.8396,2-1|H 2.6641 -1.3175 0.8138,2-1',
  '1-aminooxybutan-2-ol|C4H11NO2|22286245|3d|18|17|O 0.3684 -1.8227 -0.1712|O 0.9781 1.1332 0.0531|N 2.0585 0.4682 -0.6569,1-1|C -0.4208 -0.7984 0.4333,0-1|C -1.3112 -0.165 -0.6375,3-1|C 0.513 0.2359 1.0561,1-1,3-1|C -2.1859 0.9488 -0.0769,4-1|H -1.0183 -1.273 1.2194,3-1|H -1.9622 -0.9468 -1.0503,4-1|H -0.732 0.1953 -1.4953,4-1|H -0.0324 0.8378 1.7909,5-1|H 1.3549 -0.2329 1.5816,5-1|H -1.6002 1.8225 0.2221,6-1|H -2.8989 1.2797 -0.8393,6-1|H -2.7588 0.6013 0.7887,6-1|H -0.2424 -2.4792 -0.5473,0-1|H 2.8034 1.1546 -0.5479,2-1|H 1.7287 0.5481 -1.6175,2-1',
  '1-aminooxyethane-1,2-diol|C2H7NO3|17949945|3d|13|12|O -1.1996 0.534 0.3999|O 0.1073 -1.4255 0.2241|O 2.3391 0.126 -0.3165|N -2.3694 0.139 -0.3712,0-1|C -0.0527 -0.0748 -0.197,0-1,1-1|C 1.1752 0.7012 0.2606,2-1,4-1|H -0.1147 -0.0629 -1.2924,4-1|H 1.1038 1.7513 -0.0418,5-1|H 1.2785 0.6702 1.351,5-1|H 0.5674 -1.4325 1.0801,1-1|H 3.0989 0.6472 -0.0058,2-1|H -2.9534 -0.2533 0.3656,3-1|H -2.7601 1.0525 -0.5965,3-1',
  '1-aminooxyethanol|C2H7NO2|17895374|3d|12|11|O -0.7231 -0.5236 -0.4045|O 0.697 1.3483 -0.1375|N -1.9462 -0.0095 0.1946,0-1|C 0.3814 0.033 0.3065,0-1,1-1|C 1.591 -0.8482 0.0409,3-1|H 0.1816 0.0621 1.3846,3-1|H 1.804 -0.9095 -1.0326,4-1|H 1.4124 -1.8693 0.3929,4-1|H 2.4842 -0.4493 0.5322,4-1|H 1.2525 1.2831 -0.9321,1-1|H -2.4035 0.3846 -0.6262,2-1|H -2.4295 -0.8811 0.4064,2-1',
  '1-aminooxypropan-2-ol|C3H9NO2|19838781|3d|15|14|O -1.1872 1.3084 -0.2269|O 1.3776 0.3237 0.3014|N 2.6328 -0.2285 -0.1814,1-1|C -1.001 0.0122 0.3396,0-1|C 0.3346 -0.5348 -0.148,1-1,3-1|C -2.1568 -0.881 -0.0847,3-1|H -0.9829 0.131 1.4286,3-1|H 0.4851 -1.5476 0.2455,4-1|H 0.341 -0.5657 -1.2452,4-1|H -2.2203 -0.9499 -1.1763,5-1|H -2.0514 -1.8896 0.3263,5-1|H -3.1094 -0.4637 0.2591,5-1|H -2.0349 1.653 0.1025,0-1|H 2.4894 -0.2726 -1.1887,2-1|H 2.6233 -1.1763 0.1907,2-1',
  '1-aminoprop-1-enylamine|C3H8N2|22257010|3d|13|12|N -1.6396 -0.7698 -2.0E-4|N -0.6218 1.3706 0|C -0.501 0.0034 1.0E-4,0-1,1-1|C 0.7021 -0.616 3.0E-4,2-2|C 2.0604 0.0118 -2.0E-4,3-1|H 0.721 -1.7058 3.0E-4,3-1|H 2.6145 -0.3143 -0.8861,4-1|H 2.0422 1.1036 -8.0E-4,4-1|H 2.6148 -0.3133 0.8858,4-1|H -1.5767 -1.7801 -6.0E-4,0-1|H -2.5423 -0.312 -0.0010,0-1|H 0.1899 1.9725 6.0E-4,1-1|H -1.5495 1.7756 1.0E-4,1-1',
  '1-aminoprop-2-en-1-ol|C3H7NO|18450347|3d|12|11|O 0.598 1.3576 -0.0719|N 1.5489 -0.8103 -0.3054|C 0.5616 0.0121 0.3879,0-1,1-1|C -0.8163 -0.5781 0.2585,2-1|C -1.8922 0.0187 -0.2691,3-2|H 0.8153 0.03 1.4537,2-1|H -0.9437 -1.5881 0.6446,3-1|H 1.4145 -0.7175 -1.3118,1-1|H 2.481 -0.4438 -0.1159,1-1|H 1.5329 1.6232 -0.0903,0-1|H -2.8424 -0.5037 -0.3057,4-1|H -1.8563 1.024 -0.6727,4-1',
  '1-aminoprop-2-ene-1,2-diol|C3H7NO2|23228106|3d|13|12|O 1.2872 1.0269 0.6655|O -0.9609 -0.7497 1.1074|N 1.4484 -0.9856 -0.5977|C 0.711 0.2571 -0.388,0-1,2-1|C -0.7271 -0.0037 -0.0341,1-1,3-1|C -1.7586 0.455 -0.753,4-2|H 0.7812 0.8626 -1.2988,3-1|H 2.4249 -0.7666 -0.7911,2-1|H 1.0968 -1.4533 -1.4328,2-1|H -2.7851 0.2523 -0.4666,5-1|H -1.6002 1.0461 -1.6489,5-1|H 2.2442 1.0603 0.4975,0-1|H -1.9219 -0.8426 1.2259,1-1',
  '1-aminopropan-1-ol|C3H9NO|5256658|3d|14|13|O -0.5339 1.3583 -0.1509|N -1.7137 -0.7016 -0.0351|C 0.7232 -0.6933 -0.2481|C -0.5009 0.0198 0.3327,0-1,1-1,2-1|C 2.0254 0.0168 0.1014,2-1|H 0.7692 -1.7253 0.12,2-1|H 0.6471 -0.7365 -1.3421,2-1|H -0.4213 0.062 1.4247,3-1|H 2.8776 -0.5435 -0.2963,4-1|H 2.1484 0.0961 1.1862,4-1|H 2.0597 1.0243 -0.3247,4-1|H -1.6802 -1.647 0.3443,1-1|H -2.5186 -0.2489 0.3954,1-1|H -1.381 1.7391 0.1364,0-1',
  '1-aminopropan-2-ol|C3H9NO|4|3d|14|13|O 1.5903 -0.8258 0.0378|N -1.9942 0.1028 -0.1015|C 0.4693 -0.0273 -0.3404,0-1|C -0.7967 -0.643 0.2606,1-1,2-1|C 0.7313 1.3933 0.1435,2-1|H 0.4149 -0.0317 -1.4353,2-1|H -0.709 -0.6871 1.3526,3-1|H -0.8967 -1.6812 -0.0775,3-1|H 1.6841 1.7603 -0.2541,4-1|H 0.8156 1.4252 1.2355,4-1|H -0.0587 2.0827 -0.1681,4-1|H -2.8156 -0.377 0.2637,1-1|H -2.0968 0.1155 -1.1153,1-1|H 1.4396 -1.7233 -0.3047,0-1',
  '1-aminopropan-2-one oxime|C3H8N2O|20451910|3d|14|13|O -1.6135 1.0803 0.0232|N 1.5931 1.1105 -0.4877|N -1.2933 -0.2594 -0.2016,0-1|C 0.9269 0.5015 0.6535,1-1|C -0.0595 -0.5133 0.1142,2-2,3-1|C 0.4464 -1.9195 -0.1016,4-1|H 1.6565 -0.0032 1.2945,3-1|H 0.422 1.2605 1.2566,3-1|H 0.8265 -2.3167 0.8435,5-1|H 1.2542 -1.9085 -0.8381,5-1|H -0.3562 -2.5685 -0.4628,5-1|H 2.1411 0.408 -0.9831,1-1|H 2.2627 1.8035 -0.1554,1-1|H -2.5446 1.1082 -0.2544,0-1',
  '1-aminopropane-1,1-diol|C3H9NO2|19962668|3d|15|14|O -0.4386 0.1712 1.4148|O -1.5384 0.7271 -0.5597|N -0.552 -1.428 -0.336|C -0.4548 -0.0118 -0.0013,0-1,1-1,2-1|C 0.8565 0.5917 -0.5313,3-1|C 2.1272 -0.0502 0.0134,4-1|H 0.8688 0.547 -1.6282,4-1|H 0.882 1.6603 -0.2784,4-1|H 2.1751 0.0216 1.1043,5-1|H 2.1948 -1.1056 -0.2675,5-1|H 3.0067 0.4593 -0.3937,5-1|H -1.4407 -1.795 4.0E-4,2-1|H -0.562 -1.5372 -1.3491,2-1|H -0.9635 -0.5534 1.7942,0-1|H -2.3 0.1245 -0.5928,1-1',
  '1-aminopropane-1,2,3-triol|C3H9NO3|14877135|3d|16|15|O -0.5475 1.5491 -0.1744|O 2.0621 0.8324 0.1984|O -2.6041 -0.2673 0.2425|N 1.555 -1.4823 0.0856|C -0.2511 0.2087 0.2397,0-1|C 1.1427 -0.1391 -0.2997,1-1,3-1,4-1|C -1.357 -0.7014 -0.2922,2-1,4-1|H -0.2498 0.2232 1.3365,4-1|H 1.15 -0.0509 -1.3919,5-1|H -1.4318 -0.6328 -1.382,6-1|H -1.2055 -1.7476 -0.0112,6-1|H 2.5048 -1.651 -0.2426,3-1|H 1.5885 -1.5484 1.102,3-1|H -1.4296 1.771 0.1701,0-1|H 2.9503 0.5395 -0.0668,1-1|H -2.5511 -0.3483 1.2102,2-1',
  '1-aminopropane-1,2-diol|C3H9NO2|18407414|3d|15|14|O -1.6121 -0.8251 -0.4063|O 0.8705 -1.1034 0.8294|N 1.7387 0.756 -0.3769|C -0.6848 0.2631 -0.4183,0-1|C 0.7399 -0.3052 -0.3441,1-1,2-1,3-1|C -1.0521 1.2146 0.7162,3-1|H -0.8129 0.7861 -1.374,3-1|H 0.8967 -0.9786 -1.1946,4-1|H -0.9917 0.7113 1.6873,5-1|H -0.4035 2.095 0.7352,5-1|H -2.0876 1.556 0.6074,5-1|H 1.6439 1.2902 -1.2397,2-1|H 2.6698 0.3428 -0.3958,2-1|H -2.5041 -0.4525 -0.5128,0-1|H 1.8086 -1.3491 0.8979,1-1',
  '1-aminopropane-1,3-diol|C3H9NO2|18373001|3d|15|14|O -1.2401 -1.3081 0.2186|O 2.6706 0.2354 0.1729|N -2.1257 0.8933 0.084|C 0.294 0.5439 0.1287|C -1.0568 -0.0078 -0.3306,0-1,2-1,3-1|C 1.458 -0.3567 -0.2737,1-1,3-1|H 0.3105 0.6483 1.2222,3-1|H 0.4568 1.5511 -0.2762,3-1|H -1.0668 -0.0992 -1.422,4-1|H 1.505 -0.4678 -1.3617,5-1|H 1.3725 -1.3474 0.183,5-1|H -3.0238 0.4998 -0.1935,2-1|H -2.1442 0.9531 1.1013,2-1|H -2.1487 -1.5783 0.0035,0-1|H 3.3935 -0.3549 -0.1,1-1',
  '1-aminopropane-2,2-diol|C3H9NO2|17950910|3d|15|14|O 0.429 0.2658 1.405|O 1.5279 0.6987 -0.6081|N -2.068 -0.0928 0.0104|C 0.4251 0.0254 -0.0039,0-1,1-1|C -0.9007 0.5768 -0.5518,2-1,3-1|C 0.5867 -1.4738 -0.2515,3-1|H -0.9685 1.6484 -0.3276,4-1|H -0.9184 0.4857 -1.644,4-1|H 1.5519 -1.8295 0.1284,5-1|H -0.185 -2.0593 0.2588,5-1|H 0.5614 -1.7007 -1.3226,5-1|H -2.915 0.3632 -0.3262,2-1|H -2.0672 0.014 1.0239,2-1|H 1.0354 -0.3694 1.8213,0-1|H 2.3206 0.1457 -0.5073,1-1',
  '1-aminopropyl(methoxy)amine|C4H12N2O|20349732|3d|19|18|O 1.6742 -0.3993 0.4415|N 0.8842 0.6414 -0.2045,0-1|N -1.2667 1.6485 -0.0384|C -0.4918 0.4434 0.2561,1-1,2-1|C -1.1603 -0.7977 -0.3664,3-1|C -2.5777 -1.0871 0.1172,4-1|C 2.9381 -0.4492 -0.2056,0-1|H -0.4909 0.3249 1.3472,3-1|H -1.1793 -0.6993 -1.4599,4-1|H -0.5492 -1.6831 -0.1493,4-1|H -3.2661 -0.2829 -0.1596,5-1|H -2.6008 -1.2032 1.2053,5-1|H -2.9474 -2.0144 -0.332,5-1|H 1.2525 1.4706 0.2622,1-1|H -0.7997 2.4559 0.3719,2-1|H -1.2752 1.8055 -1.0454,2-1|H 3.533 -1.2376 0.2639,6-1|H 3.4693 0.5011 -0.0899,6-1|H 2.8184 -0.6906 -1.2669,6-1',
  '1-aminopropyl(methyl)amine|C4H12N2|22182297|3d|18|17|N 0.7861 -0.619 0.4538|N 0.6224 1.7539 0.0121|C 0.0657 0.4326 -0.2777,0-1,1-1|C -1.4179 0.3951 0.14,2-1|C -2.0848 -0.95 -0.126,3-1|C 2.0285 -1.0125 -0.2022,0-1|H 0.1161 0.2485 -1.3582,2-1|H -1.5225 0.6354 1.2065,3-1|H -1.9684 1.1683 -0.4114,3-1|H 0.9759 -0.3005 1.403,0-1|H -1.984 -1.2358 -1.1779,4-1|H -1.6568 -1.7449 0.4923,4-1|H -3.153 -0.8898 0.1066,4-1|H 0.0951 2.4658 -0.4919,1-1|H 1.577 1.8048 -0.3398,1-1|H 1.8389 -1.3951 -1.2102,5-1|H 2.4991 -1.8179 0.3702,5-1|H 2.7408 -0.1839 -0.2601,5-1',
  '1-aminopropyl(oxido)ammonium|C3H10N2O|22146437|3d|16|15|O 1.062 1.4345 -0.5404|N 0.8041 0.7741 0.6112,0-1|N 1.1665 -1.4964 -0.1736|C 0.192 -0.5826 0.4147,1-1,2-1|C -1.0825 -0.5342 -0.437,3-1|C -2.1422 0.4046 0.125,4-1|H -0.0421 -0.9106 1.4339,3-1|H -1.5123 -1.5417 -0.5035,4-1|H -0.8487 -0.2225 -1.4627,4-1|H 1.6596 0.6331 1.1823,1-1|H 0.1681 1.3111 1.2314,1-1|H -1.8147 1.448 0.0937,5-1|H -3.0606 0.329 -0.4661,5-1|H -2.3846 0.1473 1.1609,5-1|H 0.769 -2.4333 -0.228,2-1|H 1.977 -1.5644 0.4402,2-1',
  '1-aminopropylamine|C3H10N2|14954072|3d|15|14|N 1.6724 -0.7703 -0.0344|N 0.6505 1.3731 -0.1475|C 0.492 0.0060 0.3367,0-1,1-1|C -0.7586 -0.6626 -0.2546,2-1|C -2.0563 0.0538 0.0998,3-1|H 0.4126 0.0236 1.4297,2-1|H -0.8263 -1.6943 0.1147,3-1|H -0.6791 -0.7258 -1.3479,3-1|H -2.9131 -0.5257 -0.2593,4-1|H -2.1116 1.0435 -0.3634,4-1|H -2.1572 0.1699 1.1836,4-1|H 1.5921 -1.7167 0.3353,0-1|H 2.4953 -0.3603 0.4048,0-1|H -0.1175 1.9523 0.188,1-1|H 1.4987 1.7726 0.2521,1-1',
  '1-aminopropylurea|C4H11N3O|22061623|3d|19|18|O 1.8577 0.2072 -1.2162|N 0.3377 -0.3188 0.4621|N -1.6097 -1.6217 0.2515|N 2.5007 0.2487 0.9881|C -0.8094 -0.5857 -0.389,1-1,2-1|C -1.6343 0.6822 -0.6586,4-1|C -2.2243 1.3307 0.5894,5-1|C 1.5817 0.0574 -0.0273,0-2,1-1,3-1|H -0.4405 -0.9676 -1.3481,4-1|H -1.0007 1.4221 -1.1637,5-1|H -2.4515 0.4446 -1.3511,5-1|H 0.2134 -0.3972 1.4664,1-1|H -1.441 1.6275 1.2936,6-1|H -2.9155 0.6563 1.104,6-1|H -2.7824 2.2311 0.3128,6-1|H -1.0493 -2.4669 0.3497,2-1|H -2.3979 -1.8662 -0.3465,2-1|H 2.2522 0.1197 1.9631,3-1|H 3.4557 0.5258 0.787,3-1',
  '1-aminovinyl(dihydroxy)amine|C2H6N2O2|22363392|3d|12|11|O -1.4059 -1.1802 0.0076|O -1.4133 1.1879 -0.0202|N -0.6911 0.0064 0.0161,0-1,1-1|N 1.4199 1.1675 0.0106|C 0.7023 -0.0092 0.0035,2-1,3-1|C 1.388 -1.1724 -0.0175,4-2|H 2.4322 1.1541 0.0012,3-1|H 0.9166 2.0454 0.0265,3-1|H 0.8947 -2.1386 -0.0248,5-1|H 2.4742 -1.1857 -0.028,5-1|H -2.1617 -0.9578 0.5769,0-1|H -1.7378 1.2481 0.8942,1-1',
  '1-aminovinyl(dimethyl)amine|C4H10N2|21925756|3d|16|15|N 0.6873 -0.0040 0.0076|N -1.4737 -1.1421 0.0059|C -0.728 0.0212 0.0012,0-1,1-1|C 1.5072 1.2082 0.0039,0-1|C 1.4245 -1.2682 -0.0099,0-1|C -1.4173 1.1849 -0.0088,2-2|H 2.5796 0.9894 0.0386,3-1|H 1.2795 1.8279 0.878,3-1|H 1.3246 1.7897 -0.9061,3-1|H 2.5098 -1.1232 -0.0104,4-1|H 1.1735 -1.8427 -0.908,4-1|H 1.1774 -1.8649 0.8748,4-1|H -2.4855 -1.1004 0.0018,1-1|H -1.0065 -2.0389 0.0151,1-1|H -0.9339 2.1553 -0.0141,5-1|H -2.5039 1.1959 -0.0133,5-1',
  '1-aminovinyl(ethyl)amine|C4H10N2|21332733|3d|16|15|N 0.2981 0.412 -0.0011|N -1.4437 -1.2722 -3.0E-4|C 1.4315 -0.48 0.0013,0-1|C 2.7391 0.2846 -3.0E-4,2-1|C -1.042 0.0442 -4.0E-4,0-1,1-1|C -1.983 1.0115 8.0E-4,4-2|H 1.3952 -1.1231 0.888,2-1|H 1.3956 -1.1274 -0.8823,2-1|H 0.4847 1.411 -0.0011,0-1|H 2.8193 0.9232 -0.8864,3-1|H 2.819 0.9275 0.8826,3-1|H 3.5876 -0.4066 0.0015,3-1|H -2.4288 -1.5059 8.0E-4,1-1|H -0.7468 -2.0054 -4.0E-4,1-1|H -1.7163 2.064 0.0010,5-1|H -3.0422 0.7724 0.0015,5-1',
  '1-aminovinyl(ethynyl)amine|C4H6N2|23197161|3d|12|11|N 0.1237 0.7978 -1.0E-4|N -0.9352 -1.3935 -1.0E-4|C -1.0008 -0.0169 1.0E-4,0-1,1-1|C -2.2183 0.5671 0,2-2|C 1.4601 0.2503 0,0-1|C 2.5705 -0.2047 1.0E-4,4-3|H -0.0297 1.8011 1.0E-4,0-1|H -1.7851 -1.9439 -6.0E-4,1-1|H -0.0347 -1.854 -0.0010,1-1|H -2.3307 1.647 0,3-1|H -3.1306 -0.0217 0,3-1|H 3.5557 -0.609 1.0E-4,5-1',
  '1-aminovinyl(methyl)amine|C3H8N2|21613003|3d|13|12|N -0.7428 -0.6193 -0.0013|N 0.6518 1.3619 -2.0E-4|C 0.5043 -0.0065 -3.0E-4,0-1,1-1|C -2.0236 0.0438 0.0010,0-1|C 1.6102 -0.7799 8.0E-4,2-2|H -0.7463 -1.6353 -0.0018,0-1|H -2.1399 0.6693 -0.8895,3-1|H -2.1383 0.6662 0.8938,3-1|H -2.8267 -0.6994 5.0E-4,3-1|H 1.5754 1.7766 5.0E-4,1-1|H -0.1707 1.9508 -0.0012,1-1|H 1.5457 -1.8637 9.0E-4,4-1|H 2.6057 -0.3463 0.0018,4-1',
  '1-aminovinyl(vinyl)amine|C4H8N2|23197160|3d|14|13|N -0.3138 0.4236 -0.0010|N 1.4185 -1.2895 2.0E-4|C 1.0212 0.0295 -2.0E-4,0-1,1-1|C -1.4361 -0.3352 -2.0E-4,0-1|C 1.9751 0.9855 5.0E-4,2-2|C -2.6649 0.1861 7.0E-4,3-2|H -0.4651 1.4288 -0.0010,0-1|H -1.2978 -1.4093 0,3-1|H 2.4037 -1.5237 5.0E-4,1-1|H 0.7265 -2.0263 -0.0012,1-1|H 1.7227 2.0415 4.0E-4,4-1|H 3.0314 0.7337 0.0014,4-1|H -3.5345 -0.4623 0.0015,5-1|H -2.8326 1.2579 7.0E-4,5-1',
  '1-aminovinylamine|C2H6N2|17889673|3d|10|9|N -1.1924 0.6768 -1.0E-4|N 1.1916 0.6781 -1.0E-4|C 0 -0.0036 2.0E-4,0-1,1-1|C 8.0E-4 -1.3513 -1.0E-4,2-2|H -2.0708 0.1737 4.0E-4,0-1|H -1.1802 1.6887 6.0E-4,0-1|H 2.0706 0.1761 -8.0E-4,1-1|H 1.1781 1.6901 -0.0011,1-1|H 0.9273 -1.9174 -1.0E-4,3-1|H -0.925 -1.9186 -1.0E-4,3-1',
  '1-azido-1-chloro-ethane|C2H4ClN3|18985839|3d|10|9|Cl 2.1898 -1.0258 0.114|N -0.2854 -0.3782 -0.5287|N -1.44 -0.18 -0.1069,1-2|N -2.4952 0.0043 0.2848,2-2|C 0.812 0.0876 0.3251,0-1,1-1|C 1.2188 1.4922 -0.0884,4-1|H 0.5392 0.0606 1.3861,4-1|H 1.5103 1.5324 -1.1441,5-1|H 0.3858 2.1908 0.0463,5-1|H 2.0592 1.8536 0.5136,5-1',
  '1-azido-1-chloro-propan-1-ol|C3H6ClN3O|19434664|3d|14|13|Cl 1.593 1.3696 -0.9245|O 0.0088 1.3599 1.1111|N -0.5936 -0.0937 -0.7997|N -1.7303 -0.2597 -0.3184,2-2|N -2.7691 -0.4093 0.1282,3-2|C 1.1703 -0.7104 0.8091|C 0.4421 0.4458 0.1001,0-1,1-1,2-1,5-1|C 1.8788 -1.7021 -0.1059,5-1|H 1.9008 -0.3027 1.5206,5-1|H 0.4461 -1.2599 1.4252,5-1|H 1.1867 -2.1448 -0.8285,7-1|H 2.3032 -2.5172 0.4898,7-1|H 2.7025 -1.2358 -0.6537,7-1|H -0.3816 2.1183 0.645,1-1',
  '1-azido-1-chloro-propane|C3H6ClN3|22457544|3d|13|12|Cl -1.1655 -2.1318 -0.1072|N 0.5205 -0.2391 0.6373|N 1.6254 0.0374 0.1337,1-2|N 2.6347 0.2904 -0.3333,2-2|C -1.7284 0.5179 0.035|C -0.5918 -0.4495 -0.2967,0-1,1-1,4-1|C -1.2949 1.9747 -0.0688,4-1|H -2.569 0.3488 -0.6489,4-1|H -2.0991 0.3394 1.0523,4-1|H -0.2823 -0.3309 -1.3421,5-1|H -0.5328 2.2233 0.6761,6-1|H -0.8926 2.1941 -1.063,6-1|H -2.1523 2.6336 0.1021,6-1',
  '1-azido-2-(2-hydroxyethoxy)ethanone|C4H7N3O3|20218333|3d|17|16|O -1.3582 -0.1233 -0.19|O -3.7693 1.0771 0.5753|O 0.957 1.1411 -0.3723|N 2.1964 -0.7394 0.2333|N 3.239 -0.069 0.1118,3-2|N 4.2014 0.5344 0.0042,4-2|C -2.5529 -0.8873 -0.0515,0-1|C -3.7453 -1.0E-4 -0.3534,1-1,6-1|C -0.2077 -0.888 0.0999,0-1|C 1.0395 -0.0456 -0.0573,2-2,3-1,8-1|H -2.5327 -1.7357 -0.7441,6-1|H -2.6183 -1.2585 0.9778,6-1|H -4.6795 -0.5624 -0.2678,7-1|H -3.6646 0.4261 -1.3582,7-1|H -0.2504 -1.2496 1.1333,8-1|H -0.1391 -1.7359 -0.5907,8-1|H -4.5419 1.6253 0.3557,1-1',
  '1-azido-2-(methoxymethoxy)ethane|C4H9N3O2|20300856|3d|18|17|O -0.9693 -0.5904 -0.6775|O -2.903 0.2571 0.4542|N 1.5923 0.3157 0.09|N 2.8179 0.4756 -0.0468,2-2|N 3.9408 0.6309 -0.1736,3-2|C -0.3546 -1.0789 0.5075,0-1|C 1.1532 -1.0606 0.336,2-1,5-1|C -2.3936 -0.5812 -0.5828,0-1,1-1|C -2.8836 1.6318 0.093,1-1|H -0.6902 -2.1041 0.7004,5-1|H -0.6352 -0.4483 1.3589,5-1|H 1.4342 -1.6873 -0.519,6-1|H 1.6342 -1.4607 1.236,6-1|H -2.7421 -1.6022 -0.3909,7-1|H -2.8042 -0.2794 -1.553,7-1|H -3.2599 2.2148 0.9378,8-1|H -3.5323 1.8097 -0.7699,8-1|H -1.8626 1.9567 -0.1289,8-1',
  '1-azido-2-chloro-ethane|C2H4ClN3|11469047|3d|10|9|Cl 2.5119 -0.9483 -0.1751|N -0.4235 -0.1827 0.3929|N -1.6287 -0.1704 0.0847,1-2|N -2.7351 -0.1653 -0.1927,2-2|C 0.4197 0.7985 -0.2933,1-1|C 1.8557 0.6682 0.1834,0-1,4-1|H 0.0611 1.8123 -0.078,4-1|H 0.3675 0.6492 -1.3789,4-1|H 2.4952 1.4045 -0.3118,5-1|H 1.9258 0.8161 1.2654,5-1',
  '1-azido-2-ethoxy-ethane|C4H9N3O|12538937|3d|17|16|O -1.4048 -0.014 -0.1879|N 1.3594 0.1545 0.3626|N 2.5478 0.404 0.0945,1-2|N 3.6376 0.6398 -0.1458,2-2|C -0.6572 -1.1821 0.125,0-1|C -2.76 -0.1374 0.2212,0-1|C 0.7783 -0.9976 -0.3317,1-1,4-1|C -3.5012 1.1328 -0.138,5-1|H -0.6868 -1.3546 1.2075,4-1|H -1.0957 -2.048 -0.3839,4-1|H -3.2241 -0.9909 -0.2855,5-1|H -2.8073 -0.2978 1.3041,5-1|H 0.8002 -0.816 -1.4131,6-1|H 1.3555 -1.9044 -0.1174,6-1|H -4.5505 1.072 0.1638,7-1|H -3.0423 1.9984 0.3512,7-1|H -3.4538 1.315 -1.2167,7-1',
  '1-azido-2-isocyanato-ethane|C3H4N4O|20379874|3d|12|11|O 3.6975 0.4024 0.1518|N -1.3807 0.2252 0.3258|N 1.4037 0.2454 -0.334|N -2.5974 0.314 0.0833,1-2|N -3.7135 0.4027 -0.1347,3-2|C -0.7096 -0.962 -0.2088,1-1|C 0.751 -0.9496 0.2067,2-1,5-1|C 2.5491 0.3218 -0.0902,0-2,2-2|H -0.787 -0.9706 -1.3031,5-1|H -1.1896 -1.8707 0.1735,5-1|H 0.8187 -0.9576 1.3032,6-1|H 1.2354 -1.8602 -0.1699,6-1',
  '1-azido-2-methoxy-ethane|C3H7N3O|12858399|3d|14|13|O -1.8527 0.417 -0.284|N 0.896 0.2245 0.3328|N 2.1122 0.2471 0.0746,1-2|N 3.2286 0.2754 -0.1575,2-2|C -1.3045 -0.8006 0.2042,0-1|C 0.1477 -0.9056 -0.224,1-1,4-1|C -3.2273 0.5423 0.0539,0-1|H -1.3772 -0.8181 1.2982,4-1|H -1.8677 -1.6487 -0.2017,4-1|H 0.212 -0.8769 -1.3185,5-1|H 0.5704 -1.8542 0.1265,5-1|H -3.8086 -0.2682 -0.3963,6-1|H -3.5932 1.4942 -0.3402,6-1|H -3.3571 0.5413 1.1404,6-1',
  '1-azido-2-methyl-prop-2-en-1-one|C4H5N3O|21395444|3d|13|12|O -0.1114 1.5133 -0.0026|N -0.8333 -0.7007 0|N -2.012 -0.2977 5.0E-4,1-2|N -3.0961 0.0585 0.0012,2-2|C 1.5257 -0.2034 -7.0E-4|C 2.6045 0.8398 0.0028,4-1|C 0.1104 0.3041 -2.0E-4,0-2,1-1,4-1|C 1.8122 -1.5139 -0.0010,4-2|H 2.5257 1.4744 -0.8862,5-1|H 3.606 0.3965 0.0049,5-1|H 2.5214 1.4729 0.8924,5-1|H 2.8432 -1.855 -1.0E-4,7-1|H 1.0543 -2.2889 -0.0024,7-1',
  '1-azido-2-methyl-propan-2-ol|C4H9N3O|12481586|3d|17|16|O 1.48 -0.2011 -1.3871|N -1.0856 -0.411 -0.1566|N -2.271 -0.0633 -0.0199,1-2|N -3.362 0.2466 0.1013,2-2|C 1.3324 0.0346 0.0147,0-1|C -0.0822 0.5639 0.2856,1-1,4-1|C 1.6242 -1.2675 0.7639,4-1|C 2.3642 1.0979 0.3981,4-1|H -0.2118 0.7755 1.3544,5-1|H -0.2361 1.4993 -0.2681,5-1|H 0.964 -2.0744 0.4274,6-1|H 2.6469 -1.6107 0.5687,6-1|H 1.5024 -1.1448 1.8449,6-1|H 2.3115 1.3447 1.4636,7-1|H 3.382 0.7591 0.1725,7-1|H 2.2112 2.0172 -0.1791,7-1|H 2.3786 -0.538 -1.5443,0-1',
  '1-azido-2-methyl-propane|C4H9N3|12263225|3d|16|15|N 0.9091 0.3655 0.3622|N 2.0716 0.0528 0.0493,0-2|N 3.1406 -0.227 -0.2336,1-2|C -1.529 -0.0269 0.2986|C -0.1431 -0.5348 -0.1156,0-1,3-1|C -1.8122 1.3705 -0.2543,3-1|C -2.637 -1.0 -0.1067,3-1|H -1.545 0.0501 1.3941,3-1|H 0.0177 -1.5369 0.302,4-1|H -0.0913 -0.6211 -1.2086,4-1|H -1.7774 1.376 -1.349,5-1|H -2.8053 1.7153 0.0533,5-1|H -1.0842 2.1013 0.1125,5-1|H -2.6835 -1.114 -1.195,6-1|H -3.6136 -0.6465 0.2403,6-1|H -2.4638 -1.9887 0.3308,6-1',
  '1-azido-3,4-dihydroxy-butan-1-one|C4H7N3O3|20218336|3d|17|16|O -1.8609 1.1001 0.8952|O -4.0365 0.0156 -0.4712|O 0.9038 1.1153 -0.54|N 1.9741 -0.7825 0.2804|N 3.0704 -0.2471 0.03,3-2|N 4.081 0.2327 -0.195,4-2|C -1.6673 0.0899 -0.0968,0-1|C -0.4292 -0.7218 0.2835,6-1|C -2.9121 -0.7916 -0.1387,1-1,6-1|C 0.8768 -0.0106 -0.0473,2-2,3-1,7-1|H -1.5502 0.598 -1.0608,6-1|H -0.4278 -0.9383 1.3584,7-1|H -0.4204 -1.6686 -0.27,7-1|H -3.1058 -1.2414 0.8408,8-1|H -2.8134 -1.5812 -0.89,8-1|H -1.0782 1.6768 0.8841,0-1|H -4.8122 -0.5706 -0.4894,1-1',
  '1-azido-3-bromo-propane|C3H6BrN3|22395248|3d|13|12|Br 3.7539 0.457 0.1311|N -0.999 0.2537 0.3109|N -2.2218 0.2676 0.0815,1-2|N -3.3435 0.2869 -0.1248,2-2|C 1.2022 -0.8046 0.1894|C -0.2649 -0.899 -0.2134,1-1,4-1|C 1.8731 0.4384 -0.3747,0-1,4-1|H 1.7228 -1.704 -0.1618,4-1|H 1.2802 -0.8024 1.2841,4-1|H -0.351 -0.9364 -1.3063,5-1|H -0.6886 -1.8273 0.1887,5-1|H 1.8446 0.4579 -1.4675,6-1|H 1.4425 1.3626 0.0195,6-1',
  '1-azido-3-chloro-propan-1-one|C3H4ClN3O|14172822|3d|12|11|Cl 3.9166 0.3626 0.0188|O -0.3265 -1.3445 0.0119|N -1.1961 0.8154 0.0026|N -2.3436 0.3313 0.0022,2-2|N -3.4001 -0.0999 0.0018,3-2|C 1.1917 0.5275 -0.0079|C 2.3419 -0.469 -0.0204,0-1,5-1|C -0.1839 -0.1234 -0.0089,1-2,2-1,5-1|H 1.2581 1.159 0.8865,5-1|H 1.2543 1.1769 -0.8895,5-1|H 2.2963 -1.133 0.8485,6-1|H 2.3141 -1.0893 -0.9218,6-1',
  '1-azido-3-chloro-propan-2-ol|C3H6ClN3O|10975530|3d|14|13|Cl 3.4279 0.7334 0.2548|O 1.2626 -1.4098 0.5579|N -1.1409 0.126 0.3318|N -2.3727 0.2293 0.2059,2-2|N -3.5042 0.3277 0.1006,3-2|C 1.0645 -0.4786 -0.5055,1-1|C -0.423 -0.387 -0.8411,2-1,5-1|C 1.6857 0.859 -0.1044,0-1,5-1|H 1.5934 -0.8767 -1.379,5-1|H -0.5766 0.2754 -1.701,6-1|H -0.8046 -1.3842 -1.0918,6-1|H 1.5668 1.5985 -0.902,7-1|H 1.2248 1.2531 0.8063,7-1|H 0.7635 -1.0881 1.3283,1-1',
  '1-azido-3-chloro-propane|C3H6ClN3|10953479|3d|13|12|Cl 2.5531 -1.3394 0.2923|N -0.8787 0.2269 -0.4476|N -2.0244 -0.163 -0.1586,1-2|N -3.0763 -0.5213 0.0988,2-2|C 1.3172 1.1092 0.1761|C -0.0199 0.5768 0.6849,1-1,4-1|C 2.129 0.1108 -0.6459,0-1,4-1|H 1.9141 1.4425 1.0339,4-1|H 1.1362 1.9963 -0.4438,4-1|H 0.1223 -0.2904 1.3393,5-1|H -0.5024 1.3595 1.2837,5-1|H 3.0652 0.571 -0.9761,6-1|H 1.5811 -0.2146 -1.5351,6-1',
  '1-azido-3-hydroxy-propan-2-one oxime|C3H6N4O2|11469096|3d|15|14|O -1.2505 2.1436 -0.4519|O -0.7821 -2.2602 -0.2209|N -1.7142 -1.222 -0.2554,1-1|N 1.0584 0.1349 -0.364|N 2.2823 0.1483 -0.1287,3-2|N 3.403 0.1613 0.0831,4-2|C -1.2266 -0.1314 0.2536,2-2|C 0.1919 -0.1676 0.7701,3-1,6-1|C -1.9623 1.193 0.314,0-1,6-1|H 0.4518 -1.1151 1.2529,7-1|H 0.2963 0.6095 1.5375,7-1|H -2.9659 1.0782 -0.104,8-1|H -2.0392 1.5331 1.3504,8-1|H -0.429 2.3556 0.0228,0-1|H -1.2842 -2.9874 -0.626,1-1',
  '1-azido-3-methoxy-propan-2-ol|C4H9N3O2|21129691|3d|18|17|O 2.7836 -0.1108 -0.1403|O 0.613 1.751 0.6267|N -1.5488 -0.112 0.3633|N -2.7359 -0.4327 0.1805,2-2|N -3.8255 -0.7301 0.0219,3-2|C 0.5862 0.8049 -0.4425,1-1|C 1.3974 -0.4184 -0.0281,0-1,5-1|C -0.8621 0.4718 -0.7934,2-1,5-1|C 3.5921 -1.2238 0.212,0-1|H 1.0638 1.2855 -1.3046,5-1|H 1.1761 -0.7001 1.0081,6-1|H 1.1736 -1.2618 -0.6915,6-1|H -1.3835 1.3911 -1.0882,7-1|H -0.8909 -0.2228 -1.6417,7-1|H 0.1102 2.5322 0.3395,1-1|H 4.6411 -0.9328 0.1115,8-1|H 3.399 -2.067 -0.4583,8-1|H 3.41 -1.5179 1.2502,8-1',
  '1-azido-4-nitro-butan-2-one|C4H6N4O3|10749456|3d|17|16|O 0.4883 1.6445 -0.0561|O -3.7973 -0.5776 -1.1193|O -3.8808 -0.4679 1.0796|N -3.3664 -0.1953 -0.0183,1-1,2-2|N 2.8122 0.3591 -0.0265|N 3.9032 -0.2422 -0.0107,4-2|N 4.9042 -0.7886 0.0035,5-2|C -0.9417 -0.298 0.0947|C -2.1416 0.6255 -0.0098,3-1,7-1|C 0.4012 0.4201 0.024,0-2,7-1|C 1.6186 -0.4797 0.0388,4-1,9-1|H -0.9715 -0.8511 1.0413,7-1|H -0.9611 -1.0315 -0.7209,7-1|H -2.1284 1.2142 -0.9332,8-1|H -2.2033 1.3157 0.838,8-1|H 1.6086 -1.0648 0.9646,10-1|H 1.5701 -1.1481 -0.8273,10-1',
  '1-azidoacetone|C3H5N3O|11636791|3d|12|11|O -1.6798 1.2547 0.0028|N 0.8592 0.4432 -0.0057|N 2.0457 0.0633 7.0E-4,1-2|N 3.1335 -0.2798 0.0064,2-2|C -0.15 -0.6123 -0.0090,1-1|C -1.5155 0.0354 -6.0E-4,0-2,4-1|C -2.6931 -0.9045 0.0053,5-1|H -0.0554 -1.2393 0.884,4-1|H -0.0608 -1.2282 -0.9101,4-1|H -2.667 -1.53 -0.8904,6-1|H -2.6599 -1.5277 0.9023,6-1|H -3.6238 -0.3304 0.0081,6-1',
  '1-azidobut-2-yne|C4H5N3|15628672|3d|12|11|N -1.0794 0.417 0.0079|N -2.313 0.2424 3.0E-4,0-2|N -3.443 0.0871 -0.0065,1-2|C -0.2623 -0.793 0.0020,0-1|C 1.1338 -0.3602 2.0E-4,3-1|C 3.6812 0.4167 -0.0028|C 2.2827 -0.01 -0.0011,4-3,5-1|H -0.4711 -1.4017 0.889,3-1|H -0.4747 -1.3962 -0.8879,3-1|H 4.3517 -0.4471 -0.0411,5-1|H 3.9149 0.988 0.9006,5-1|H 3.8939 1.05 -0.8693,5-1',
  '1-azidobutan-1-ol|C4H9N3O|19434660|3d|17|16|O -0.6769 -1.9311 0.0663|N -0.8269 0.5049 0.3411|N -2.0381 0.645 0.0896,1-2|N -3.1476 0.7687 -0.144,2-2|C 1.3191 -0.633 0.1095|C 2.0425 0.6446 -0.3201,4-1|C -0.1614 -0.6463 -0.291,0-1,1-1,4-1|C 3.4894 0.6473 0.1486,5-1|H 1.82 -1.5079 -0.3247,4-1|H 1.3999 -0.7529 1.1982,4-1|H 1.5439 1.5284 0.0929,5-1|H 2.0143 0.7361 -1.412,5-1|H -0.2393 -0.5595 -1.3814,6-1|H 4.0381 -0.2033 -0.2682,7-1|H 3.5485 0.5933 1.2404,7-1|H 3.9905 1.5653 -0.1738,7-1|H -0.7393 -1.9502 1.0365,0-1',
  '1-azidobutan-1-one|C4H7N3O|19012771|3d|15|14|O 0.2663 1.3269 2.0E-4|N 1.1822 -0.8141 -0.0033|N 2.3193 -0.3057 0.0022,1-2|N 3.3664 0.1475 0.0073,2-2|C -2.3659 0.4154 -0.0096|C -1.2084 -0.5794 -0.0099,4-1|C -3.71 -0.2935 0.0162,4-1|C 0.1501 0.1029 -0.0030,0-2,1-1,5-1|H -2.3096 1.0546 -0.8989,4-1|H -2.2909 1.0772 0.8615,4-1|H -1.2649 -1.2158 -0.9007,5-1|H -1.2685 -1.2205 0.8774,5-1|H -3.8104 -0.9118 0.914,6-1|H -4.5244 0.4377 0.0147,6-1|H -3.8304 -0.9378 -0.8605,6-1',
  '1-azidobutan-2-ol|C4H9N3O|15535343|3d|17|16|O 1.1627 -1.3789 -0.3049|N -1.3997 -0.3607 0.3578|N -2.5555 -0.0039 0.0712,1-2|N -3.6197 0.3153 -0.187,2-2|C 1.0219 -0.083 0.2755,0-1|C 2.177 0.7978 -0.2093,4-1|C -0.3251 0.5038 -0.1414,1-1,4-1|C 3.5384 0.2095 0.1381,5-1|H 1.0691 -0.1987 1.3646,4-1|H 2.0917 1.7982 0.2305,5-1|H 2.127 0.9112 -1.2993,5-1|H -0.4385 1.5161 0.2642,6-1|H -0.388 0.5572 -1.2357,6-1|H 3.6368 0.0628 1.2184,7-1|H 3.6981 -0.7532 -0.3572,7-1|H 4.3344 0.8877 -0.1856,7-1|H 0.4122 -1.9169 1.0E-4,0-1',
  '1-azidobutane|C4H9N3|4563922|3d|16|15|N -0.9449 -0.24 -0.3169|N -2.1656 -0.2595 -0.0762,0-2|N -3.2851 -0.2837 0.1405,1-2|C 1.2563 0.8198 -0.1982|C 1.9466 -0.4369 0.3367,3-1|C -0.2071 0.9041 0.2209,0-1,3-1|C 3.3998 -0.5038 -0.1069,4-1|H 1.7828 1.7104 0.1654,3-1|H 1.3215 0.8312 -1.2933,3-1|H 1.432 -1.3375 -0.0165,4-1|H 1.9024 -0.4464 1.432,4-1|H -0.282 0.921 1.315,5-1|H -0.636 1.8389 -0.1597,5-1|H 3.476 -0.5303 -1.1987,6-1|H 3.961 0.363 0.2562,6-1|H 3.8757 -1.4066 0.2888,6-1',
  '1-azidoethanol|C2H5N3O|22323701|3d|11|10|O -1.0493 -1.3889 -0.1583|N 0.2514 0.7005 -0.2542|N 1.3888 0.2338 -0.0576,1-2|N 2.4283 -0.1983 0.1255,2-2|C -0.8695 -0.057 0.3235,0-1,1-1|C -2.1497 0.71 0.0212,4-1|H -0.7372 -0.1152 1.411,4-1|H -2.3309 0.7532 -1.0589,5-1|H -3.0171 0.2148 0.4706,5-1|H -2.0973 1.7358 0.3998,5-1|H -1.8008 -1.777 0.3219,0-1',
  '1-azidoethanone|C2H3N3O|12841679|3d|9|8|O 0.7609 -1.3409 2.0E-4|N -0.1732 0.7972 2.0E-4|N -1.3079 0.2835 -1.0E-4,1-2|N -2.353 -0.1748 0,2-2|C 2.2123 0.55 1.0E-4|C 0.8609 -0.115 -4.0E-4,0-2,1-1,4-1|H 2.9982 -0.2106 -0.0041,4-1|H 2.3183 1.1709 -0.8936,4-1|H 2.3207 1.1642 0.898,4-1',
  '1-azidoethyl(dimethyl)amine|C4H10N4|22315823|3d|18|17|N -1.4946 0.2344 0.2634|N 0.7893 -0.2631 -0.6222|N 1.8891 0.1783 -0.2401,1-2|N 2.894 0.5825 0.117,2-2|C -0.2273 -0.5129 0.4217,0-1,1-1|C -0.4731 -2.0258 0.47,4-1|C -1.336 1.6286 0.6829,0-1|C -2.0413 0.1781 -1.0927,0-1|H 0.1854 -0.2611 1.4099,4-1|H -0.8116 -2.4177 -0.4948,5-1|H -1.2218 -2.2791 1.2283,5-1|H 0.4526 -2.5543 0.725,5-1|H -1.0058 1.6849 1.7261,6-1|H -2.2948 2.157 0.6332,6-1|H -0.6133 2.1689 0.0611,6-1|H -2.2176 -0.855 -1.4079,7-1|H -1.3885 0.6593 -1.8296,7-1|H -3.0161 0.678 -1.1293,7-1',
  '1-azidoprop-2-en-1-one|C3H3N3O|11528333|3d|10|9|O 0.3202 -1.3284 5.0E-4|N -0.6498 0.796 3.0E-4|N -1.779 0.2696 0,1-2|N -2.8185 -0.2006 -4.0E-4,2-2|C 1.6901 0.6203 3.0E-4|C 0.3924 -0.104 -2.0E-4,0-2,1-1,4-1|C 2.8445 -0.0529 -5.0E-4,4-2|H 1.685 1.7049 0.0012,4-1|H 3.7864 0.4857 -3.0E-4,6-1|H 2.8886 -1.1363 -0.0016,6-1',
  '1-azidopropan-1-one|C3H5N3O|19973953|3d|12|11|O -0.3417 -1.2677 -0.0087|N 0.7017 0.8145 -3.0E-4|N 1.8061 0.2385 0.0030,1-2|N 2.8241 -0.2771 0.0062,2-2|C -1.698 0.7234 -0.0096|C -2.9085 -0.1928 0.0153,4-1|C -0.3838 -0.0388 -0.0059,0-2,1-1,4-1|H -1.7304 1.3478 -0.9093,4-1|H -1.7187 1.378 0.8686,4-1|H -2.9055 -0.824 0.91,5-1|H -2.9216 -0.8511 -0.8597,5-1|H -3.8315 0.3952 0.0144,5-1',
  '1-azidopropan-2-ol|C3H7N3O|12908108|3d|14|13|O -1.7252 1.2708 0.2815|N 0.8829 0.4174 -0.3359|N 2.0407 0.0551 -0.0452,1-2|N 3.1007 -0.2733 0.219,2-2|C -1.5166 -0.0014 -0.3287,0-1|C -0.1509 -0.5273 0.0999,1-1,4-1|C -2.6316 -0.9413 0.1094,4-1|H -1.544 0.1389 -1.4152,4-1|H -0.1128 -0.6214 1.1928,5-1|H 0.0267 -1.5159 -0.3411,5-1|H -3.6071 -0.5448 -0.1926,6-1|H -2.5095 -1.9353 -0.3312,6-1|H -2.6571 -1.0397 1.2004,6-1|H -2.5923 1.5982 -0.0127,0-1',
  '1-azidopropane-1,3-diol|C3H7N3O2|19751096|3d|15|14|O 0.6502 -1.9268 -0.0564|O -3.4003 0.6143 -0.1315|N 0.8207 0.5068 -0.345|N 2.0329 0.6295 -0.0883,2-2|N 3.143 0.7368 0.1504,3-2|C -1.3388 -0.6039 -0.1151|C 0.1395 -0.6357 0.2856,0-1,2-1,5-1|C -2.0472 0.6789 0.3002,1-1,5-1|H -1.4332 -0.7381 -1.2014,5-1|H -1.8641 -1.4669 0.3149,5-1|H 0.2185 -0.5364 1.3758,6-1|H -1.5877 1.5591 -0.1591,7-1|H -2.0331 0.7956 1.3884,7-1|H 0.147 -2.586 0.4514,0-1|H -3.8295 1.4399 0.151,1-1',
  '1-azidopropane|C3H7N3|12405072|3d|13|12|N -0.417 0.2354 -0.3679|N -1.6241 0.1589 -0.0762,0-2|N -2.7321 0.095 0.187,1-2|C 1.8933 -0.5462 -0.1954|C 0.4531 -0.7661 0.2506,0-1,3-1|C 2.4267 0.823 0.202,3-1|H 2.5284 -1.3216 0.2481,3-1|H 1.9647 -0.6526 -1.2843,3-1|H 0.1342 -1.7728 -0.0451,4-1|H 0.3876 -0.7005 1.3435,4-1|H 3.4782 0.915 -0.0885,5-1|H 1.8735 1.6288 -0.2902,5-1|H 2.3607 0.9699 1.2848,5-1',
  '1-bromo-1-isocyano-ethane|C3H4BrN|22648883|3d|9|8|Br 1.5513 1.3203 0.1521|N -0.9162 0.0606 -0.0991|C 0.452 -0.1821 -0.4357,0-1,1-1|C 0.9541 -1.4548 0.2175,2-1|C -2.0412 0.2559 0.1652,1-3|H 0.5595 -0.2312 -1.5235,2-1|H 0.8756 -1.4043 1.3095,3-1|H 0.362 -2.3148 -0.1133,3-1|H 2.0019 -1.6478 -0.0364,3-1',
  '1-bromoallene|C3H3Br|139078|3d|7|6|Br -1.9765 -0.4664 0|C -0.5292 0.6731 0,0-1|C 0.6566 0.1538 0,1-2|C 1.849 -0.3605 0,2-2|H -0.7331 1.7351 0.0010,1-1|H 1.9861 -1.4355 0.0039,3-1|H 2.7251 0.2773 -0.0045,3-1',
  '1-bromoallylamine|C3H6BrN|20324660|3d|11|10|Br -1.5609 1.3231 -0.0375|N -1.047 -1.412 -0.062|C -0.376 -0.1839 0.3338,0-1,1-1|C 0.8993 0.043 -0.4137,2-1|C 2.0845 0.2298 0.1794,3-2|H -0.2276 -0.1755 1.4181,2-1|H 0.8649 0.0469 -1.5013,3-1|H -1.2469 -1.3937 -1.0609,1-1|H -0.4381 -2.2121 0.1037,1-1|H 2.978 0.385 -0.4155,4-1|H 2.1848 0.2317 1.2591,4-1',
  '1-bromoethyl(methyl)amine|C3H8BrN|20537034|3d|13|12|Br 1.9774 0.8814 0.0029|N -0.7563 0.5737 -0.3584|C 0.3191 -0.1202 0.3414,0-1,1-1|C 0.5333 -1.5493 -0.1367,2-1|C -2.0735 0.2143 0.1509,1-1|H 0.1953 -0.0784 1.4288,2-1|H -0.6274 1.5775 -0.2309,1-1|H 0.7173 -1.5922 -1.2166,3-1|H -0.3383 -2.175 0.0807,3-1|H 1.3958 -2.0062 0.3617,3-1|H -2.2897 -0.8469 -0.0035,4-1|H -2.8375 0.7833 -0.3881,4-1|H -2.1702 0.4492 1.2159,4-1',
  '1-bromoethylamine|C2H6BrN|18764851|3d|10|9|Br -1.7334 -0.1031 0.1001|N 0.6925 1.2593 0.1513|C 0.1495 0.0271 -0.3946,0-1,1-1|C 0.8914 -1.1833 0.1433,2-1|H 0.1757 0.0492 -1.4877,2-1|H 0.8323 -1.2488 1.2361,3-1|H 0.4747 -2.1115 -0.2638,3-1|H 1.9507 -1.1477 -0.1346,3-1|H 0.6362 1.2361 1.1687,1-1|H 1.6844 1.3272 -0.0735,1-1',
  '1-bromoprop-1-ene|C3H5Br|11533|3d|9|8|Br -2.2065 -0.1231 -1.0E-4|C 2.0309 0.0781 -1.0E-4|C 0.6136 -0.3906 1.0E-4,1-1|C -0.438 0.4355 1.0E-4,0-1,2-2|H 2.5485 -0.2996 0.887,1-1|H 2.1067 1.1702 -3.0E-4,1-1|H 2.5482 -0.2999 -0.8873,1-1|H 0.4588 -1.4664 2.0E-4,2-1|H -0.329 1.5133 0,3-1',
  '1-bromoprop-1-yne|C3H3Br|137279|3d|7|6|Br -2.3908 1.0E-4 2.0E-4|C 2.1718 0 3.0E-4|C 0.7097 1.0E-4 -2.0E-4,1-1|C -0.4907 -2.0E-4 -3.0E-4,0-1,2-3|H 2.5607 0.1111 1.0169,1-1|H 2.5613 0.8248 -0.604,1-1|H 2.5612 -0.9358 -0.4116,1-1',
  '1-bromopropane|C3H7Br|7840|3d|11|10|Br 2.2106 0.183 -0.0105|C -0.617 0.4983 0.014|C 0.4292 -0.6017 0.0102,0-1,1-1|C -2.0227 -0.0797 -0.0136,1-1|H -0.5031 1.1272 0.9051,1-1|H -0.4836 1.1537 -0.8552,1-1|H 0.3574 -1.2326 -0.8801,2-1|H 0.371 -1.2259 0.906,2-1|H -2.764 0.7256 -0.0092,3-1|H -2.1815 -0.6825 -0.9136,3-1|H -2.2035 -0.7128 0.861,3-1',
  '1-bromopropylamine|C3H8BrN|19006081|3d|13|12|Br -2.0968 0.7152 -0.0532|N -0.3926 -1.4773 -0.1583|C 0.7435 0.7289 -0.2194|C -0.3807 -0.1226 0.3697,0-1,1-1,2-1|C 2.1266 0.1557 0.0612,2-1|H 0.6943 1.7416 0.2006,2-1|H 0.6203 0.8381 -1.3048,2-1|H -0.3235 -0.1416 1.4628,3-1|H 2.2845 -0.7943 -0.4581,4-1|H 2.8968 0.8519 -0.2867,4-1|H 2.2758 -0.0039 1.1338,4-1|H -1.1869 -1.9817 0.2328,1-1|H 0.4389 -1.9786 0.1503,1-1',
  '1-bromovinylamine|C2H4BrN|22377870|3d|8|7|Br -1.7206 0.0778 0|N 0.6975 -1.2386 0|C 0.1562 0.0121 1.0E-4,0-1,1-1|C 0.8669 1.1488 0,2-2|H 1.7024 -1.3599 5.0E-4,1-1|H 0.0832 -2.0427 7.0E-4,1-1|H 0.3911 2.1242 0,3-1|H 1.9523 1.1279 -2.0E-4,3-1',
  '1-carbamoyl-1,3-dimethyl-urea|C4H9N3O2|12226910|3d|18|17|O 1.5404 -1.458 0.5107|O -0.919 1.7344 0.309|N -0.5534 -0.5594 -0.0551|N 1.428 0.7032 -0.2945|N -2.7217 0.3885 -0.0647|C 0.87 -0.5136 0.0867,0-2,2-1,3-1|C -1.1258 -1.8718 -0.3368,2-1|C -1.3649 0.6091 0.0716,1-2,2-1,4-1|C 2.8464 0.9676 -0.2268,3-1|H -1.7258 -1.8143 -1.2502,6-1|H -1.7705 -2.163 0.498,6-1|H -0.3526 -2.6322 -0.4762,6-1|H 0.8373 1.408 -0.7228,3-1|H 3.3131 0.5836 -1.1373,8-1|H 3.2836 0.474 0.6448,8-1|H 2.9959 2.0477 -0.1609,8-1|H -3.3755 1.1604 0.0175,4-1|H -3.1323 -0.5209 -0.2391,4-1',
  '1-carbamoyl-1-(2-hydroxyethyl)urea|C4H9N3O3|21721226|3d|19|18|O 3.4346 0.0327 0.1651|O -0.2803 2.3584 -0.2239|O -2.0823 -1.3881 0.301|N -0.2491 0.0030 -0.2182|N -2.1902 1.262 0.3149|N -0.1153 -2.3713 -0.24|C 1.1643 0.0274 -0.6123,3-1|C 2.0804 0.0449 0.5978,0-1,6-1|C -0.8605 1.2821 -0.0557,1-2,3-1,4-1|C -0.9016 -1.2512 -0.0288,2-2,3-1,5-1|H 1.3593 0.9308 -1.2048,6-1|H 1.4138 -0.788 -1.2981,6-1|H 1.9142 -0.8301 1.2342,7-1|H 1.9158 0.9432 1.2021,7-1|H 3.9892 0.046 0.9637,0-1|H -2.7096 0.4053 0.4652,4-1|H -2.7013 2.1278 0.452,4-1|H 0.8878 -2.3634 -0.3716,5-1|H -0.5262 -3.295 -0.1472,5-1',
  '1-carbamoyl-1-chloro-urea|C2H4ClN3O2|20598564|3d|12|11|Cl 0.0167 -2.1434 -3.0E-4|O -2.3436 -0.4873 3.0E-4|O 1.3733 1.5213 -1.0E-4|N -7.0E-4 -0.3862 -2.0E-4,0-1|N -1.3423 1.5551 -1.0E-4|N 2.3543 -0.5301 5.0E-4|C -1.3025 0.175 2.0E-4,1-2,3-1,4-1|C 1.2448 0.2955 -3.0E-4,2-2,3-1,5-1|H -0.5061 2.1276 -2.0E-4,4-1|H -2.229 2.0486 0,4-1|H 2.2645 -1.5404 3.0E-4,5-1|H 3.2942 -0.1483 0.0010,5-1',
  '1-carbamoyl-1-hydroxy-urea|C2H5N3O3|151206|3d|13|12|O -0.0912 -1.8359 0.0085|O 1.3558 1.4507 9.0E-4|O -1.2928 1.4913 9.0E-4|N 0.0023 -0.4339 0.0052,0-1|N 2.3306 -0.6149 -0.0114|N -2.3303 -0.5437 -0.0116|C 1.233 0.2245 0.0037,1-2,3-1,4-1|C -1.2076 0.2618 0.0037,2-2,3-1,5-1|H 3.2759 -0.2468 -0.0196,4-1|H 2.2246 -1.6238 -0.0106,4-1|H -2.2567 -1.5554 -0.0106,5-1|H -3.2636 -0.1463 -0.0199,5-1|H -0.0354 -2.016 -0.9456,0-1',
  '1-carbamoyl-1-methyl-urea|C3H7N3O2|11446308|3d|15|14|O 2.3662 -0.4314 0.0306|O -1.4267 1.3799 -0.4202|N 0.0128 -0.4557 -0.0684|N 1.2646 1.5412 0.2191|N -2.3051 -0.5125 0.4606|C 0.0416 -1.9129 -0.2399,2-1|C 1.2889 0.1703 0.0578,0-2,2-1,3-1|C -1.2425 0.2211 -0.0396,1-2,2-1,4-1|H 0.941 -2.2251 -0.7785,5-1|H -0.8371 -2.2528 -0.7956,5-1|H 0.0467 -2.3726 0.7531,5-1|H 2.1268 2.0675 0.3155,3-1|H 0.4031 2.0741 0.2544,3-1|H -2.1943 -1.4448 0.8434,4-1|H -3.2355 -0.1104 0.5088,4-1',
  '1-carbamoyl-1-nitro-urea|C2H4N4O4|11367080|3d|14|13|O -2.3274 -0.1779 0.4086|O 2.327 -0.1807 -0.4081|O -1.1034 2.0032 -0.0443|O 1.1066 2.0014 0.0438|N 0 -0.0224 3.0E-4|N 0.0011 1.4547 2.0E-4,2-1,3-2,4-1|N -1.2713 -1.8914 -0.6586|N 1.2684 -1.8939 0.6576|C -1.2839 -0.6455 -0.0512,0-2,4-1,6-1|C 1.2829 -0.6474 0.0516,1-2,4-1,7-1|H -0.4298 -2.2818 -1.0686,6-1|H -2.1203 -2.4404 -0.7422,6-1|H 2.1166 -2.4443 0.7407,7-1|H 0.4264 -2.2835 1.0674,7-1',
  '1-carbamoyl-3-(2-hydroxyethyl)urea|C4H9N3O3|24738765|3d|19|18|O 3.4047 -1.1669 -0.709|O -0.1267 1.5297 -0.1656|O -2.8431 0.8831 -0.5655|N 1.0814 -0.2531 0.7078|N -1.1686 -0.5066 0.2826|N -3.3266 -1.2765 0.0534|C 2.3664 0.4038 0.7786,3-1|C 3.159 0.218 -0.5024,0-1,6-1|C -0.0732 0.3689 0.2371,1-2,3-1,4-1|C -2.4732 -0.2003 -0.117,2-2,4-1,5-1|H 2.8979 -0.045 1.6242,6-1|H 2.2166 1.4692 0.9806,6-1|H 4.1212 0.7345 -0.4317,7-1|H 2.6099 0.6047 -1.367,7-1|H 1.0234 -1.2218 1.0061,3-1|H -1.0011 -1.4439 0.6362,4-1|H 3.9169 -1.246 -1.5318,0-1|H -3.0011 -2.1622 0.4256,5-1|H -4.3091 -1.211 -0.191,5-1',
  '1-carbamoyl-3-(dihydroxyamino)urea|C2H6N4O4|3930640|3d|16|15|O -0.0606 -1.4945 -0.0238|O 3.1855 0.2906 -1.1644|O 3.1697 0.2155 1.1838|O -2.8431 -1.0412 -0.0155|N 1.153 0.4969 0.0041|N -1.1489 0.5658 0.0074|N 2.4032 -0.0971 -0.0067,1-1,2-1,4-1|N -3.3636 1.1966 0.0192|C -0.0168 -0.2653 -0.0056,0-2,4-1,5-1|C -2.4784 0.1327 0.0017,3-2,5-1,7-1|H 1.1179 1.5108 0.0191,4-1|H -0.9882 1.5688 0.0222,5-1|H -4.3666 1.0447 0.018,7-1|H -3.0418 2.1585 0.0334,7-1|H 3.2912 -0.5802 -1.583,1-1|H 3.27 -0.6804 1.5473,2-1',
  '1-carbamoyl-3-(ketomethylene)urea|C3H3N3O3|22763405|3d|12|11|O 2.3448 1.1842 -1.0E-4|O -0.4514 1.3135 0|O -3.6079 0.1378 0|N 0.8397 -0.6032 1.0E-4|N 3.1115 -0.9821 -1.0E-4|N -1.4478 -0.7878 0|C 2.113 -0.0232 1.0E-4,0-2,3-1,4-1|C -0.3763 0.0839 1.0E-4,1-2,3-1,5-1|C -2.5256 -0.323 -1.0E-4,2-2,5-2|H 0.7911 -1.6181 1.0E-4,3-1|H 2.8989 -1.9739 2.0E-4,4-1|H 4.0913 -0.7193 -2.0E-4,4-1',
  '1-carbamoyl-3-(nitrosomethyl)urea|C3H6N4O3|19371281|3d|16|15|O -0.0809 -1.2 0.507|O 2.6939 -1.2509 0.0011|O -3.6011 -0.8165 -0.5846|N -0.9642 0.9427 0.3459|N 1.2874 0.613 -0.0197|N -3.1151 0.3202 -0.5841,2-2|N 3.5351 0.8353 -0.4678|C -2.3354 0.5966 0.6515,3-1,5-1|C 0.0652 0.0033 0.2986,0-2,3-1,4-1|C 2.5151 -0.0437 -0.1479,1-2,4-1,6-1|H -0.7486 1.9128 0.137,3-1|H -2.8032 1.4549 1.1407,7-1|H -2.3678 -0.271 1.3179,7-1|H 1.2817 1.6177 -0.1697,4-1|H 3.3664 1.8285 -0.5861,6-1|H 4.4877 0.5101 -0.5944,6-1',
  '1-carbamoyl-3-chloro-urea|C2H4ClN3O2|11491978|3d|12|11|Cl -3.4475 -0.1626 -0.0011|O -0.8428 1.3255 6.0E-4|O 1.973 1.1656 -5.0E-4|N 0.4556 -0.6097 2.0E-4|N -1.8398 -0.7712 5.0E-4,0-1|N 2.7241 -1.006 -1.0E-4|C -0.7552 0.0985 7.0E-4,1-2,3-1,4-1|C 1.7327 -0.0401 -3.0E-4,2-2,3-1,5-1|H 0.4001 -1.624 4.0E-4,3-1|H -1.7085 -1.7773 5.0E-4,4-1|H 2.5044 -1.9963 1.0E-4,5-1|H 3.7059 -0.7504 -3.0E-4,5-1',
  '1-carbamoyl-3-cyano-urea|C3H4N4O2|13235301|3d|13|12|O 0.3436 1.3988 1.0E-4|O -2.4665 1.1258 3.0E-4|N -0.8805 -0.5881 -9.0E-4|N 1.4269 -0.6518 -2.0E-4|N -3.1315 -1.0738 0.0010|N 3.8548 -0.0067 6.0E-4|C 0.2989 0.1694 -6.0E-4,0-2,2-1,3-1|C -2.179 -0.0696 -4.0E-4,1-2,2-1,4-1|C 2.7333 -0.3039 1.0E-4,3-1,5-3|H -0.7861 -1.5996 -0.0014,2-1|H 1.2671 -1.6555 -6.0E-4,3-1|H -2.873 -2.0547 5.0E-4,4-1|H -4.1226 -0.8571 0.0020,4-1',
  '1-carbamoyl-3-ethyl-urea|C4H9N3O2|253514|3d|18|17|O 0.6135 1.161 2.0E-4|O -2.2057 1.2601 -5.0E-4|N 1.4158 -1.02 -5.0E-4|N -0.8575 -0.6471 -3.0E-4|N -3.1527 -0.8337 0.0011|C 2.8258 -0.7043 -2.0E-4,2-1|C 3.0245 0.7992 7.0E-4,5-1|C 0.4132 -0.0524 2.0E-4,0-2,2-1,3-1|C -2.0769 0.0372 -6.0E-4,1-2,3-1,4-1|H 3.2716 -1.1624 0.8877,5-1|H 3.2717 -1.1614 -0.8886,5-1|H 1.1473 -1.999 -8.0E-4,2-1|H 4.1058 0.9902 0.0010,6-1|H 2.6571 1.2843 -0.9098,6-1|H 2.6567 1.2832 0.9115,6-1|H -0.8964 -1.6622 -2.0E-4,3-1|H -3.0247 -1.8401 0.0011,4-1|H -4.1069 -0.4891 0.0017,4-1',
  '1-carbamoyl-3-hydroxy-urea|C2H5N3O3|12480940|3d|13|12|O -3.1411 0.1701 -0.0099|O -0.8948 -1.3187 0.0046|O 1.924 -1.1722 -0.0058|N 0.414 0.6093 0.0055|N -1.8756 0.7727 0.0014,0-1|N 2.684 0.9964 -0.0026|C -0.7992 -0.0922 0.0081,1-2,3-1,4-1|C 1.6888 0.0346 -0.0012,2-2,3-1,5-1|H 0.361 1.6239 0.0071,3-1|H -1.836 1.7674 0.1887,4-1|H 3.6647 0.7369 -0.0073,5-1|H 2.4682 1.9876 0.0013,5-1|H -3.3307 0.1867 -0.9633,0-1',
  '1-carbamoyl-3-isocyanato-urea|C3H4N4O3|19034501|3d|14|13|O -0.3184 -1.5994 2.0E-4|O -3.0477 -0.8784 -0.0012|O 4.1864 0.7575 -9.0E-4|N -1.2057 0.5572 7.0E-4|N 1.0763 0.2546 9.0E-4|N -3.3488 1.3998 -1.0E-4|N 2.2003 -0.4984 1.0E-4,4-1|C -0.1619 -0.3791 9.0E-4,0-2,3-1,4-1|C -2.5709 0.255 -3.0E-4,1-2,3-1,5-1|C 3.1905 0.1312 -4.0E-4,2-2,6-2|H -0.9476 1.5397 0.0012,3-1|H 1.1658 1.2668 0.0012,4-1|H -2.9353 2.326 5.0E-4,5-1|H -4.3619 1.3459 -9.0E-4,5-1',
  '1-carbamoyl-3-methyl-urea|C3H7N3O2|231880|3d|15|14|O 0.8436 1.3644 6.0E-4|O -1.9689 1.146 -4.0E-4|N 1.8859 -0.7127 -4.0E-4|N -0.4149 -0.5976 -3.0E-4|N -2.6746 -1.041 8.0E-4|C 0.7809 0.1361 3.0E-4,0-2,2-1,3-1|C 3.2515 -0.2405 1.0E-4,2-1|C -1.7035 -0.0546 -6.0E-4,1-2,3-1,4-1|H 1.7289 -1.7151 0.0306,2-1|H -0.3396 -1.6106 -0.0010,3-1|H 3.3045 0.8096 -0.2965,6-1|H 3.8274 -0.8548 -0.6961,6-1|H 3.6533 -0.3599 1.0092,6-1|H -2.4343 -2.0265 8.0E-4,4-1|H -3.6615 -0.8059 0.0013,4-1',
  '1-carbamoyl-3-methylene-urea|C3H5N3O2|23372027|3d|13|12|O -1.931 -1.1571 -6.0E-4|O 0.8618 -1.3433 3.0E-4|N -0.3889 0.5985 5.0E-4|N -2.6524 1.0247 -1.0E-4|N 1.8983 0.7361 -4.0E-4|C -1.6741 0.0452 -1.0E-4,0-2,2-1,3-1|C 0.8117 -0.1136 7.0E-4,1-2,2-1,4-1|C 3.0747 0.2096 -4.0E-4,4-2|H -0.3192 1.6122 5.0E-4,2-1|H -2.4192 2.0119 3.0E-4,3-1|H -3.6376 0.7824 -5.0E-4,3-1|H 3.96 0.8645 -0.0013,7-1|H 3.2665 -0.8765 5.0E-4,7-1',
  '1-carbamoyl-3-methylol-urea|C3H7N3O3|21538962|3d|16|15|O 3.381 -0.0492 -0.8295|O 0.4132 1.372 0.1766|O -2.3828 1.14 -0.1224|N 1.456 -0.698 0.3162|N -0.8327 -0.596 0.0664|N -3.078 -1.0497 -0.17|C 2.8058 -0.2036 0.4561,0-1,3-1|C 0.3528 0.1436 0.1853,1-2,3-1,4-1|C -2.1154 -0.0593 -0.0787,2-2,4-1,5-1|H 1.3126 -1.7023 0.2818,3-1|H 2.8042 0.7613 0.9712,6-1|H 3.3813 -0.9374 1.0266,6-1|H -0.7541 -1.6086 0.0882,4-1|H -2.8362 -2.0341 -0.1316,5-1|H -4.0599 -0.8188 -0.2787,5-1|H 4.2906 0.2688 -0.6989,0-1',
  '1-carbamoyl-3-nitro-urea|C2H4N4O4|416462|3d|14|13|O 0.0468 -1.3943 -2.0E-4|O -2.7475 -1.0768 -4.0E-4|O 3.4046 0.9959 -3.0E-4|O 2.5461 -1.0567 9.0E-4|N -1.1321 0.6101 1.0E-4|N 1.1661 0.6654 0|N 2.4873 0.1738 -4.0E-4,2-1,3-2,5-1|N -3.3747 1.1339 5.0E-4|C 0.0429 -0.1648 1.0E-4,0-2,4-1,5-1|C -2.4395 0.1135 -2.0E-4,1-2,4-1,7-1|H -1.0207 1.6198 3.0E-4,4-1|H 1.0797 1.6763 -3.0E-4,5-1|H -3.0994 2.1102 8.0E-4,7-1|H -4.3693 0.9342 6.0E-4,7-1',
  '1-chloro-1,1,2,2-tetrafluoro-ethane|C2HClF4|9632|3d|8|7|Cl -1.714 -1.1301 -0.4197|F -0.5386 0.2819 1.3709|F -0.9714 1.3245 -0.4935|F 1.6574 0.8443 -0.1403|F 1.3046 -1.2844 0.1362|C -0.5632 0.1385 0.0224,0-1,1-1,2-1|C 0.8251 -0.1747 -0.476,3-1,4-1,5-1|H 0.8707 -0.307 -1.5607,6-1',
  '1-chloro-1,1,2,2-tetrafluoro-propane|C3H3ClF4|67903|3d|11|10|Cl 1.6216 1.396 0.2507|F -1.3376 -1.1699 -0.1261|F -1.0968 0.4591 1.2946|F 1.0692 -0.5867 -1.2833|F 1.1413 -1.0464 0.8434|C -0.7636 0.053 0.0425,1-1,2-1|C 0.7407 -0.1099 -0.0558,0-1,3-1,4-1,5-1|C -1.3749 1.0049 -0.966,5-1|H -1.1379 0.7008 -1.9901,7-1|H -2.4654 0.9987 -0.8664,7-1|H -1.0412 2.0344 -0.8088,7-1',
  '1-chloro-1,1,2,3-tetrafluoro-2-methyl-propane|C4H5ClF4|21459266|3d|14|13|Cl -1.5594 -0.7636 1.4348|F 0.8253 0.9379 -1.213|F -1.7747 0.5018 -0.7802|F -0.5988 -1.3234 -0.872|F 1.7277 -1.3841 -0.0039|C 0.4327 0.5842 0.053,1-1|C -0.8524 -0.2315 -0.103,0-1,2-1,3-1,5-1|C 1.5858 -0.2073 0.6636,4-1,5-1|C 0.2138 1.8859 0.8208,5-1|H 1.4202 -0.4395 1.7196,7-1|H 2.5303 0.336 0.564,7-1|H -0.5855 2.4765 0.3606,8-1|H -0.0408 1.7124 1.8707,8-1|H 1.1175 2.5046 0.7866,8-1',
  '1-chloro-1,1,2,3-tetrafluoro-propane|C3H3ClF4|22743934|3d|11|10|Cl 1.5686 1.6458 -0.4173|F -0.7738 -1.4932 -0.0915|F 1.7626 -0.8985 -0.604|F 1.1222 -0.1673 1.3438|F -2.723 0.3938 -0.1459|C -0.4639 -0.1979 -0.3998,1-1|C 0.9818 0.0295 0.0088,0-1,2-1,3-1,5-1|C -1.4746 0.6877 0.3059,4-1,5-1|H -0.5787 -0.112 -1.4853,5-1|H -1.4709 0.5066 1.3846,7-1|H -1.2989 1.7499 0.119,7-1',
  '1-chloro-1,1,2-trifluoro-2-methyl-propane|C4H6ClF3|21459280|3d|14|13|Cl 1.6415 1.4212 0.1634|F -1.2921 -1.1856 -0.2594|F 1.1221 -0.944 0.9956|F 1.1312 -0.7068 -1.166|C -0.7687 0.055 0.0034,1-1|C 0.7524 -0.1045 -0.0077,0-1,2-1,3-1,4-1|C -1.2755 0.9855 -1.0954,4-1|C -1.3108 0.4792 1.3659,4-1|H -0.8979 0.6696 -2.0738,6-1|H -2.3687 0.9433 -1.1549,6-1|H -0.9848 2.0269 -0.928,6-1|H -1.0005 -0.2269 2.1434,7-1|H -2.4064 0.4742 1.3599,7-1|H -0.9737 1.4807 1.6499,7-1',
  '1-chloro-1,1,2-trifluoro-ethane|C2H2ClF3|3013878|3d|8|7|Cl 1.8833 -0.8063 -0.0085|F 0.2939 0.8836 1.086|F 0.2708 0.8672 -1.0943|F -1.9705 -0.1395 -0.0049|C 0.3481 0.0719 0.0011,0-1,1-1,2-1|C -0.8257 -0.877 0.0207,3-1,4-1|H -0.8389 -1.5275 -0.8584,5-1|H -0.8461 -1.4827 0.9309,5-1',
  '1-chloro-1,1,2-trifluoro-propane|C3H4ClF3|21459312|3d|11|10|Cl -1.6632 -1.2386 0.4221|F 1.5382 1.0249 0.1339|F -1.0869 1.2532 0.487|F -0.5824 0.2426 -1.375|C 0.8309 -0.0929 0.4787,1-1|C -0.5895 0.0976 -0.0256,0-1,2-1,3-1,4-1|C 1.553 -1.2868 -0.1211,4-1|H 0.8471 -0.1464 1.5722,4-1|H 1.571 -1.2219 -1.2139,6-1|H 2.5955 -1.2984 0.2133,6-1|H 1.0896 -2.2341 0.1677,6-1',
  '1-chloro-1,1,3,3-tetrafluoro-butane|C4H5ClF4|15334447|3d|14|13|Cl 2.7312 0.9788 0.0439|F -1.3362 -0.7684 1.045|F -1.3163 -0.6354 -1.1301|F 1.2468 -0.8544 1.0448|F 1.2242 -0.728 -1.1314|C 0.011 0.907 0.0679|C -1.2854 0.1043 0.0071,1-1,2-1,5-1|C 1.2442 0.0143 0.0033,0-1,3-1,4-1,5-1|C -2.5195 0.9818 0.0494,6-1|H 0.0291 1.4808 1.0021,5-1|H 0.0301 1.6071 -0.7758,5-1|H -2.5617 1.5596 0.9776,8-1|H -3.4207 0.3616 0.0042,8-1|H -2.5465 1.6672 -0.8032,8-1',
  '1-chloro-1,1,3,3-tetrafluoro-propane|C3H3ClF4|21459269|3d|11|10|Cl 1.5641 -0.4409 -1.5572|F 1.0584 1.3082 0.2544|F 2.0587 -0.4919 0.9536|F -2.5519 -0.7333 0.1609|F -1.5736 1.1883 -0.1217|C -0.2368 -0.6439 0.5089|C 1.0992 -0.04 0.1035,0-1,1-1,2-1,5-1|C -1.4183 -0.1465 -0.3024,3-1,4-1,5-1|H -0.1889 -1.7384 0.4657,5-1|H -0.4175 -0.3963 1.5622,5-1|H -1.3352 -0.355 -1.3716,7-1',
  '1-chloro-1,1,3-trifluoro-propane|C3H4ClF3|12927175|3d|11|10|Cl 1.2926 -1.6154 0.208|F 1.0437 0.462 -1.2819|F 1.7561 0.8461 0.7372|F -2.8261 0.0684 0.1862|C -0.5322 0.423 0.4665|C 0.8824 0.0962 0.0153,0-1,1-1,2-1,4-1|C -1.6166 -0.2805 -0.3313,3-1,4-1|H -0.6517 0.196 1.5329,4-1|H -0.6911 1.5053 0.3845,4-1|H -1.5392 -1.3688 -0.27,6-1|H -1.6 0.0194 -1.383,6-1',
  '1-chloro-1,1-difluoro-ethane|C2H3ClF2|6388|3d|8|7|Cl 1.6866 -0.2745 1.0E-4|F -0.3953 0.7586 -1.0891|F -0.3956 0.7587 1.0889|C -0.0559 0.0247 1.0E-4,0-1,1-1,2-1|C -0.8398 -1.2675 0,3-1|H -0.6265 -1.8638 0.8927,4-1|H -1.9132 -1.0507 -2.0E-4,4-1|H -0.6262 -1.8638 -0.8926,4-1',
  '1-chloro-1,1-difluoro-propane|C3H5ClF2|19812724|3d|11|10|Cl -0.7417 1.6519 0.1177|F -0.4476 -0.4632 -1.2939|F -1.4203 -0.7726 0.6272|C 0.9178 -0.4851 0.6114|C -0.4233 -0.0867 0.012,0-1,1-1,2-1,3-1|C 2.115 0.1556 -0.0743,3-1|H 0.9332 -0.2519 1.6825,3-1|H 1.0182 -1.5745 0.5342,3-1|H 2.1144 -0.0569 -1.1481,5-1|H 2.1281 1.2408 0.0637,5-1|H 3.0442 -0.2418 0.3469,5-1',
  '1-chloro-1,2,2,3-tetrafluoro-propane|C3H3ClF4|14794041|3d|11|10|Cl -1.8238 -1.5853 -0.0594|F 0.2601 0.2333 -1.3567|F 0.6427 1.4434 0.414|F -1.9521 0.9652 0.0266|F 2.4976 -0.4283 -0.0041|C 0.2546 0.2065 6.0E-4,1-1,2-1|C -1.1588 -0.0369 0.4972,0-1,3-1,5-1|C 1.2797 -0.798 0.4819,4-1,5-1|H -1.2077 -0.0073 1.5895,6-1|H 1.351 -0.8095 1.5729,7-1|H 1.0802 -1.8068 0.113,7-1',
  '1-chloro-1,2,2-trifluoro-ethane|C2H2ClF3|92758|3d|8|7|Cl 2.0152 -0.6482 -0.2818|F 0.5928 1.2465 0.6945|F -1.7375 0.4629 -0.4239|F -0.7906 -1.0888 0.7731|C 0.6 0.4138 -0.3808,0-1,1-1|C -0.6799 -0.3861 -0.3812,2-1,3-1,4-1|H 0.681 1.0322 -1.2788,4-1|H -0.7508 -1.0774 -1.2258,5-1',
  '1-chloro-1,2,2-trifluoro-ethylene|C2ClF3|6594|3d|6|5|Cl -1.8548 0.9714 -1.0E-4|F -0.9294 -1.5156 2.0E-4|F 1.0601 1.4363 2.0E-4|F 1.635 -0.8244 -1.0E-4|C -0.5998 -0.2059 -1.0E-4,0-1,1-1|C 0.6889 0.1382 -1.0E-4,2-1,3-1,4-2',
  '1-chloro-1,2,2-trifluoro-propane|C3H4ClF3|14794042|3d|11|10|Cl -1.8905 -1.1369 -0.0608|F 1.3656 1.0219 0.4132|F 0.6408 -0.0145 -1.3571|F -1.2562 1.337 0.0302|C 0.6254 -0.043 2.0E-4,1-1,2-1|C -0.796 0.1436 0.4979,0-1,3-1,4-1|C 1.3109 -1.3081 0.4763,4-1|H -0.8334 0.1841 1.5904,5-1|H 2.3523 -1.3143 0.1378,6-1|H 0.8342 -2.2065 0.0743,6-1|H 1.321 -1.3627 1.5693,6-1',
  '1-chloro-1,2,3,3-tetrafluoro-2-methyl-propane|C4H5ClF4|21459230|3d|14|13|Cl 2.7406 0.3331 -0.1045|F -0.0059 0.505 -1.3333|F 1.0989 -1.6123 0.0313|F -1.3472 -1.4846 -0.0184|F -2.3724 0.4294 -0.0918|C -0.0141 0.4687 0.0328,1-1|C 1.2045 -0.3371 0.495,0-1,2-1,5-1|C -1.3107 -0.2145 0.4557,3-1,4-1,5-1|C 0.0062 1.9123 0.5333,5-1|H 1.2621 -0.3837 1.5868,6-1|H -1.4383 -0.2447 1.5419,7-1|H 0.8582 2.4658 0.1267,8-1|H 0.0473 1.9577 1.6263,8-1|H -0.8893 2.4482 0.1997,8-1',
  '1-chloro-1,2,3,3-tetrafluoro-propane|C3H3ClF4|22559692|3d|11|10|Cl -2.7101 0.6282 0.1844|F 0 0.9943 -1.0543|F -1.1654 -1.3534 -0.3064|F 1.4218 -1.1831 -0.3336|F 2.349 0.7008 0.2413|C 0.0071 0.6063 0.2533,1-1|C -1.2101 -0.2664 0.5081,0-1,2-1,5-1|C 1.3077 -0.1267 0.5073,3-1,4-1,5-1|H -0.0255 1.518 0.8591,5-1|H -1.2414 -0.6185 1.5433,6-1|H 1.3958 -0.4821 1.5377,7-1',
  '1-chloro-1,2,3,4-tetrafluoro-butane|C4H5ClF4|22460129|3d|14|13|Cl -1.8134 1.1816 -1.2959|F -0.968 -1.5555 -0.4054|F 1.6522 -1.4032 -0.1981|F -2.5904 0.1683 0.9214|F 2.9224 0.9887 -0.0582|C -0.4393 -0.5395 0.3433,1-1|C 0.9422 -0.2329 -0.2231,2-1,5-1|C -1.4388 0.6082 0.3421,0-1,3-1,5-1|C 1.7332 0.7844 0.574,4-1,6-1|H -0.344 -0.9408 1.358,5-1|H 0.8897 0.0584 -1.276,6-1|H -1.0822 1.4583 0.929,7-1|H 1.2252 1.7493 0.6382,8-1|H 1.9562 0.4188 1.5801,8-1',
  '1-chloro-1,2,3-trifluoro-2-methyl-propane|C4H6ClF3|21459307|3d|14|13|Cl -1.7877 -1.6176 -0.0050|F 0.2502 0.2138 -1.3579|F -1.9967 0.922 -0.0289|F 2.4799 -0.5405 -0.0256|C 0.258 0.2377 0.0087,1-1|C -1.1705 -0.0251 0.4945,0-1,2-1,4-1|C 1.2485 -0.8222 0.4835,3-1,4-1|C 0.7183 1.6318 0.4308,4-1|H -1.2408 0.0321 1.5851,5-1|H 1.3295 -0.8487 1.5743,6-1|H 0.9915 -1.8197 0.1194,6-1|H 0.0449 2.3991 0.0341,7-1|H 0.7559 1.7311 1.5204,7-1|H 1.7121 1.8515 0.0263,7-1',
  '1-chloro-1,2,3-trifluoro-propane|C3H4ClF3|18314291|3d|11|10|Cl 1.5872 -1.4302 0.5292|F -0.3274 0.8404 1.0822|F 1.9645 0.9296 -0.385|F -2.5972 -0.031 -0.0964|C -0.3092 0.4131 -0.2137,1-1|C 1.0859 -0.0992 -0.535,0-1,2-1,4-1|C -1.4038 -0.6226 -0.3813,3-1,4-1|H -0.5324 1.2938 -0.8243,4-1|H 1.1519 -0.4477 -1.5697,5-1|H -1.4496 -1.0044 -1.4049,6-1|H -1.2936 -1.4572 0.3154,6-1',
  '1-chloro-1,2,4-trifluoro-butane|C4H6ClF3|18781612|3d|14|13|Cl -2.2115 1.3532 -0.1844|F -0.0986 -0.5102 -1.2779|F -2.2253 -1.1606 0.2745|F 2.809 -0.6105 0.3631|C -0.049 -0.3275 0.0726,1-1|C 0.9309 0.8045 0.3796,4-1|C -1.4649 -0.0709 0.5705,0-1,2-1,4-1|C 2.3094 0.5221 -0.1979,3-1,5-1|H 0.3141 -1.2692 0.4986,4-1|H 1.0081 0.9302 1.4653,5-1|H 0.5796 1.7489 -0.0482,5-1|H -1.4854 0.0681 1.6553,6-1|H 2.9993 1.3402 0.0279,7-1|H 2.276 0.3799 -1.282,7-1',
  '1-chloro-1,2-difluoro-2-methyl-propane|C4H7ClF2|13300292|3d|14|13|Cl -1.975 -1.0151 -0.0051|F 0.6005 -0.0927 -1.3686|F -1.192 1.4132 -0.0062|C 0.6239 -0.0874 -0.0023,1-1|C -0.7911 0.214 0.4987,0-1,2-1,3-1|C 1.5901 1.0155 0.4257,3-1|C 1.1437 -1.4474 0.4577,3-1|H -0.8251 0.2807 1.5905,4-1|H 1.2662 1.987 0.0374,5-1|H 2.5898 0.834 0.0163,5-1|H 1.6673 1.0838 1.5155,5-1|H 1.1259 -1.5367 1.5487,6-1|H 0.5621 -2.2682 0.0269,6-1|H 2.1745 -1.5982 0.1178,6-1',
  '1-chloro-1,2-difluoro-ethane|C2H3ClF2|164579|3d|8|7|Cl -1.3591 1.1505 -0.1592|F -0.6408 -1.3004 -0.3864|F 1.5086 0.3791 -0.5679|C -0.492 -0.2602 0.4759,0-1,1-1|C 0.9833 0.031 0.6376,2-1,3-1|H -0.9448 -0.5432 1.4301,3-1|H 1.1665 0.8497 1.3395,4-1|H 1.5174 -0.8601 0.9787,4-1',
  '1-chloro-1,2-difluoro-ethylene|C2HClF2|9662|3d|6|5|Cl -0.6186 -1.6092 -1.0E-4|F -1.5575 0.8764 0|F 1.8795 -0.049 1.0E-4|C -0.4512 0.1026 2.0E-4,0-1,1-1|C 0.7478 0.6792 -1.0E-4,2-1,3-2|H 0.9533 1.7385 -2.0E-4,4-1',
  '1-chloro-1,2-difluoro-propane|C3H5ClF2|22075341|3d|11|10|Cl 1.1689 1.4085 -0.5622|F -0.8229 -0.8217 -1.0299|F 1.525 -0.9582 0.3333|C -0.7416 -0.3892 0.2602,1-1|C 0.6781 0.0905 0.5227,0-1,2-1,3-1|C -1.8074 0.6702 0.4759,3-1|H -0.9498 -1.2578 0.8937,3-1|H 0.7969 0.4358 1.5537,4-1|H -1.7169 1.4866 -0.2469,5-1|H -2.8002 0.2326 0.327,5-1|H -1.7597 1.0829 1.4878,5-1',
  '1-chloro-1,3,3-trifluoro-allene|C3ClF3|23235217|3d|7|6|Cl 2.1587 1.3268 0.0032|F 1.8912 -1.3308 -0.0015|F -2.0689 -1.0862 0.0029|F -1.9119 1.2446 -0.0029|C 1.2704 -0.1351 -0.0020,0-1,1-1|C -0.0226 -0.0531 -5.0E-4,4-2|C -1.3169 0.0338 9.0E-4,2-1,3-1,5-2',
  '1-chloro-1,3,3-trifluoro-propane|C3H4ClF3|18786703|3d|11|10|Cl 1.7276 -1.4054 0.5229|F 2.2216 0.9989 -0.1944|F -2.3339 0.3868 0.6924|F -1.5416 -0.4809 -1.138|C -0.0474 0.668 0.2683|C 1.2273 0.0774 -0.3171,0-1,1-1,4-1|C -1.2536 -0.2449 0.1659,2-1,3-1,4-1|H 0.1137 0.952 1.3153,4-1|H -0.2654 1.6071 -0.2548,4-1|H 1.1112 -0.1533 -1.38,5-1|H -1.1303 -1.1995 0.6827,6-1',
  '1-chloro-1,3-difluoro-propane|C3H5ClF2|23298945|3d|11|10|Cl 2.3582 -0.6558 -0.2288|F 0.8385 1.3576 0.2014|F -2.0765 -0.0298 -0.7575|C -0.2438 -0.6999 0.55|C 0.7484 0.0931 -0.2893,0-1,1-1,3-1|C -1.6249 -0.0652 0.5242,2-1,3-1|H -0.313 -1.7241 0.1657,3-1|H 0.0963 -0.7477 1.5909,3-1|H 0.439 0.1542 -1.3367,4-1|H -2.3342 -0.6514 1.1153,5-1|H -1.6086 0.9592 0.9075,5-1',
  '1-chloro-1,3-dimethyl-urea|C3H7ClN2O|14489740|3d|14|13|Cl 1.4327 -1.7606 0.0012|O -0.5618 1.5914 0.0012|N 1.0578 -0.0656 -0.0010,0-1|N -1.2168 -0.6187 -7.0E-4|C -0.2647 0.3943 -1.0E-4,1-2,2-1,3-1|C 2.1944 0.8375 -5.0E-4,2-1|C -2.6416 -0.3784 -1.0E-4,3-1|H -0.894 -1.5803 0.0403,3-1|H 2.7979 0.648 -0.8929,5-1|H 2.793 0.6527 0.8961,5-1|H 1.871 1.8815 -0.0041,5-1|H -2.8716 0.5787 -0.4747,6-1|H -2.9868 -0.367 1.0366,6-1|H -3.1297 -1.1921 -0.5413,6-1',
  '1-chloro-1,3-dimethylol-urea|C3H7ClN2O3|49853757|2d|16|15|Cl 6.001 1.25|O 7.7331 0.25|O 2.5369 0.25|O 5.135 -1.25|N 6.001 0.25,0-1|N 4.269 0.25|C 5.135 -0.25,3-2,4-1,5-1|C 6.8671 -0.25,1-1,4-1|C 3.403 -0.25,2-1,5-1|H 4.269 0.87,5-1|H 6.4685 -0.7249,7-1|H 7.2656 -0.7249,7-1|H 3.0044 -0.7249,8-1|H 3.8015 -0.7249,8-1|H 8.27 -0.06,1-1|H 2.0 -0.06,2-1',
  '1-chloro-1-(chloromethoxy)ethane|C3H6Cl2O|10953532|3d|12|11|Cl -1.4283 -1.5135 0.2397|Cl 2.8666 0.201 0.2463|O 0.2826 0.4856 0.0878|C -1.0118 0.1064 -0.3762,0-1,2-1|C -2.016 1.1162 0.1537,3-1|C 1.3069 -0.3957 -0.3513,1-1,2-1|H -1.0294 0.0836 -1.4712,3-1|H -1.7682 2.1201 -0.2083,4-1|H -3.035 0.877 -0.1662,4-1|H -1.9916 1.1659 1.2483,4-1|H 1.3495 -0.4228 -1.4443,5-1|H 1.1913 -1.4042 0.0504,5-1',
  '1-chloro-1-ethyl-3-nitroso-urea|C3H6ClN3O2|19022552|3d|15|14|Cl -0.9676 -2.1128 0.0843|O 0.0573 1.6484 0.2971|O 3.4708 -0.3792 -0.2808|N -1.0495 -0.3863 0.2467,0-1|N 1.2718 -0.2842 -0.0158|N 2.5406 0.4134 -0.1021,2-2,4-1|C -2.3739 0.172 0.4515,3-1|C -3.0436 0.5087 -0.8648,6-1|C 0.094 0.42 0.184,1-2,3-1,4-1|H -2.9825 -0.5373 1.0233,6-1|H -2.2844 1.0835 1.0529,6-1|H -2.4527 1.2334 -1.4348,7-1|H -3.1648 -0.3841 -1.4869,7-1|H -4.0344 0.9389 -0.6896,7-1|H 1.301 -1.2934 -0.1086,4-1',
  '1-chloro-1-ethyl-hydrazine|C2H7ClN2|21421473|3d|12|11|Cl 0.6683 -1.5875 0.1268|N 0.4516 0.1001 -0.3465,0-1|N 1.593 0.8655 0.0457,1-1|C -0.7269 0.6928 0.2734,1-1|C -1.9861 -0.0708 -0.0995,3-1|H -0.642 0.7264 1.368,3-1|H -0.8468 1.7271 -0.0744,3-1|H -2.0764 -0.1891 -1.1848,4-1|H -2.0337 -1.0607 0.3647,4-1|H -2.8668 0.4834 0.2436,4-1|H 1.6881 0.8548 1.0602,2-1|H 1.4744 1.8388 -0.2314,2-1',
  '1-chloro-1-fluoro-2-methyl-prop-1-ene|C4H6ClF|21459319|3d|12|11|Cl 1.9103 0.9685 -1.0E-4|F 1.0145 -1.5087 1.0E-4|C -0.6627 0.1024 0|C -1.118 1.5385 1.0E-4,2-1|C -1.7905 -0.8945 -1.0E-4,2-1|C 0.6465 -0.2062 0,0-1,1-1,2-2|H -1.7336 1.7298 -0.886,3-1|H -1.734 1.7296 0.886,3-1|H -0.3229 2.2863 4.0E-4,3-1|H -2.4149 -0.7641 0.8895,4-1|H -2.4149 -0.764 -0.8897,4-1|H -1.4199 -1.9246 -1.0E-4,4-1',
  '1-chloro-1-fluoro-butane|C4H8ClF|22460130|3d|14|13|Cl 2.4069 -0.9031 0.0919|F 1.1486 1.3211 0.2419|C -0.2848 -0.5376 0.1043|C -1.4911 0.3296 -0.261,2-1|C 1.0157 0.107 -0.3552,0-1,1-1,2-1|C -2.7953 -0.317 0.1781,3-1|H -0.2657 -0.6698 1.1933,2-1|H -0.3926 -1.5305 -0.3486,2-1|H -1.5178 0.4915 -1.3449,3-1|H -1.4019 1.3143 0.2121,3-1|H 1.034 0.2551 -1.4388,4-1|H -2.8143 -0.4646 1.2626,5-1|H -3.6438 0.319 -0.0931,5-1|H -2.9325 -1.2902 -0.304,5-1',
  '1-chloro-1-fluoro-ethane|C2H4ClF|15373|3d|8|7|Cl -1.5823 0.2896 -0.105|F 0.4655 -1.2513 -0.1455|C 0.0888 -0.0554 0.3788,0-1,1-1|C 1.028 1.0171 -0.1284,2-1|H 0.1258 -0.133 1.4689,2-1|H 1.0154 1.0649 -1.2225,3-1|H 0.7686 2.0024 0.271,3-1|H 2.0561 0.7839 0.1668,3-1',
  '1-chloro-1-fluoro-ethylene|C2H2ClF|75344|3d|6|5|Cl -1.6297 -0.0277 0|F 0.7381 1.176 0|C 0.0908 -0.0091 0,0-1,1-1|C 0.8008 -1.1392 0,2-2|H 0.3267 -2.1146 0,3-1|H 1.8848 -1.104 0,3-1',
  '1-chloro-1-fluoro-propane|C3H6ClF|150183|3d|11|10|Cl -1.9864 0.6405 -0.0414|F -0.3856 -1.3537 -0.1635|C 0.721 0.7184 -0.2337|C -0.42 -0.0975 0.3553,0-1,1-1,2-1|C 2.0711 0.0924 0.0833,2-1|H 0.6167 0.773 -1.3239,2-1|H 0.6973 1.743 0.1549,2-1|H -0.3433 -0.1752 1.4437,3-1|H 2.1456 -0.9172 -0.3333,4-1|H 2.8778 0.6956 -0.3449,4-1|H 2.23 0.031 1.1646,4-1',
  '1-chloro-1-hydroxy-acetone|C3H5ClO2|23443882|3d|11|10|Cl 1.4214 -1.3585 0.4622|O 1.4255 1.159 -0.1752|O -1.1699 1.1603 0.4692|C 0.7092 -0.0247 -0.4537,0-1,1-1|C -0.7399 0.1241 -0.0382,2-2,3-1|C -1.6464 -1.0602 -0.2643,4-1|H 0.7676 -0.2361 -1.5248,3-1|H -1.4989 -1.8034 0.5222,5-1|H -1.446 -1.5006 -1.2445,5-1|H -2.6881 -0.7268 -0.2486,5-1|H 1.532 1.2076 0.79,1-1',
  '1-chloro-1-isocyanato-ethane|C3H4ClNO|12573482|3d|10|9|Cl -1.8059 -1.3584 -0.0457|O 2.4689 -0.0862 -0.3436|N 0.3339 0.042 0.6308|C -0.7866 0.0849 -0.3179,0-1,2-1|C -1.6098 1.3397 -0.0658,3-1|C 1.3996 -0.022 0.1422,1-2,2-2|H -0.4664 0.0567 -1.3676,3-1|H -2.4733 1.388 -0.7376,4-1|H -1.0027 2.236 -0.2334,4-1|H -1.975 1.3811 0.9667,4-1',
  '1-chloro-1-methoxy-ethane|C3H7ClO|137067|3d|12|11|Cl 0.5933 -1.6184 0.1237|O -0.7219 0.6625 0.2617|C 0.4183 0.0847 -0.3723,0-1,1-1|C 1.6471 0.8623 0.0686,2-1|C -1.9368 0.0089 -0.0817,1-1|H 0.3089 0.1266 -1.4614,2-1|H 2.5604 0.4629 -0.3835,3-1|H 1.5515 1.9147 -0.2209,3-1|H 1.7573 0.849 1.1589,3-1|H -2.7636 0.6496 0.2389,4-1|H -2.0377 -0.9445 0.444,4-1|H -2.0176 -0.1365 -1.1636,4-1',
  '1-chloro-1-methoxy-ethylene|C3H5ClO|20553412|3d|10|9|Cl -1.9385 -0.6945 -4.0E-4|O 0.7096 -0.7301 4.0E-4|C 1.9952 -0.1214 -5.0E-4,1-1|C -0.3879 0.1014 5.0E-4,0-1,1-1|C -0.3784 1.4446 -1.0E-4,3-2|H 2.7444 -0.9188 -5.0E-4,2-1|H 2.1452 0.4804 0.9018,2-1|H 2.1443 0.4797 -0.9033,2-1|H -1.3026 2.0151 -5.0E-4,4-1|H 0.5376 2.0237 -1.0E-4,4-1',
  '1-chloro-1-methyl-urea|C2H5ClN2O|49853758|2d|11|10|Cl 5.135 -0.25|O 3.403 -1.25|N 4.269 0.25,0-1|N 2.5369 0.25|C 4.269 1.25,2-1|C 3.403 -0.25,1-2,2-1,3-1|H 4.889 1.25,4-1|H 4.269 1.87,4-1|H 3.649 1.25,4-1|H 2.0 -0.06,3-1|H 2.5369 0.87,3-1',
  '1-chloro-1-methylperoxy-ethane|C3H7ClO2|22675210|3d|13|12|Cl -2.2786 0.9408 0.0992|O 0.2851 0.5072 0.2298|O 1.4127 -0.0408 -0.5164,1-1|C -0.8826 -0.0777 -0.3391,0-1,1-1|C -1.081 -1.4814 0.2065,3-1|C 2.5443 0.152 0.32,2-1|H -0.8141 -0.0794 -1.4321,3-1|H -1.1276 -1.4775 1.3014,4-1|H -1.9958 -1.9383 -0.1838,4-1|H -0.2365 -2.1233 -0.066,4-1|H 3.4263 -0.242 -0.191,5-1|H 2.4099 -0.3861 1.2628,5-1|H 2.6916 1.2186 0.5124,5-1',
  '1-chloro-1-nitro-ethane|C2H4ClNO2|61149|3d|10|9|Cl 1.4351 -1.3739 -1.0E-4|O -1.6678 -0.0386 0.8352|O -0.9402 -0.0627 -1.2406|N -0.7687 -0.0032 -0.0151,1-1,2-2|C 0.6372 0.1233 0.4998,0-1,3-1|C 1.3043 1.355 -0.0792,4-1|H 0.5975 0.16 1.5928,4-1|H 1.3604 1.3226 -1.1733,5-1|H 0.7518 2.2608 0.1943,5-1|H 2.3252 1.4574 0.3042,5-1',
  '1-chloro-1-nitro-propan-1-ol|C3H6ClNO3|22608773|3d|14|13|Cl 0.3433 -0.8976 1.6488|O 0.3355 -1.3054 -0.9328|O -1.4199 1.4506 0.2524|O -2.1049 -0.5195 -0.4358|N -1.2245 0.2679 -0.0603,2-1,3-2|C 1.2109 0.8605 -0.2663|C 0.1964 -0.2499 0.0059,0-1,1-1,4-1,5-1|C 2.6632 0.3933 -0.2119,5-1|H 1.035 1.27 -1.2698,5-1|H 1.092 1.6919 0.44,5-1|H 2.9411 0.0503 0.7888,7-1|H 3.3301 1.2214 -0.474,7-1|H 2.8469 -0.4199 -0.9209,7-1|H -0.1656 -2.0633 -0.5865,1-1',
  '1-chloro-1-nitro-propan-2-ol|C3H6ClNO3|22402816|3d|14|13|Cl -0.1134 1.6326 1.1304|O -1.2345 -1.2614 0.6608|O 2.219 0.1347 -0.9798|O 1.4234 -0.8922 0.7939|N 1.325 -0.1049 -0.1566,2-1,3-2|C -1.1386 -0.4035 -0.4746,1-1|C 0.0026 0.6036 -0.3074,0-1,4-1,5-1|C -2.4836 0.2911 -0.6667,5-1|H -0.9339 -1.0386 -1.3451,5-1|H 0.0871 1.253 -1.1853,6-1|H -2.7946 0.8283 0.2353,7-1|H -2.4536 0.9917 -1.5066,7-1|H -3.2654 -0.4504 -0.8659,7-1|H -1.9518 -1.8955 0.4907,1-1',
  '1-chloro-1-nitro-propane|C3H6ClNO2|11750|3d|13|12|Cl 0.4201 1.8673 -0.0661|O -1.9534 -0.5246 -0.8964|O -1.4454 -0.0876 1.1989|N -1.1666 -0.181 -0.0046,1-1,2-2|C 1.2321 -0.7472 0.3029|C 0.2384 0.1444 -0.4357,0-1,3-1,4-1|C 2.6749 -0.4713 -0.099,4-1|H 1.1414 -0.6257 1.3897,4-1|H 1.0033 -1.7992 0.0902,4-1|H 0.296 0.0084 -1.5207,5-1|H 2.8064 -0.5719 -1.1811,6-1|H 3.343 -1.1877 0.39,6-1|H 2.9933 0.5326 0.1969,6-1',
  '1-chloro-1-nitroso-urea|CH2ClN3O2|20214635|3d|9|8|Cl 0.6066 1.8611 -2.0E-4|O -1.4603 -1.4197 -4.0E-4|O 2.4448 -0.3367 0|N 0.2283 0.175 1.0E-4,0-1|N -2.0274 0.7875 1.0E-4|N 1.3112 -0.8283 1.0E-4,2-2,3-1|C -1.1031 -0.239 3.0E-4,1-2,3-1,4-1|H -1.7403 1.7603 6.0E-4,4-1|H -3.0241 0.5984 0,4-1',
  '1-chloro-2,2,3-trifluoro-propane|C3H4ClF3|185854|3d|11|10|Cl -2.6646 0.0738 -0.0021|F 0.0486 0.7932 -1.0896|F 0.0196 0.7913 1.0939|F 2.3823 0.0669 -0.0068|C 0.0514 -0.0129 0.0017,1-1,2-1|C -1.176 -0.9052 -0.0153,0-1,4-1|C 1.3387 -0.8072 0.0181,3-1,4-1|H -1.2086 -1.5496 0.8678,5-1|H -1.2041 -1.5232 -0.9171,5-1|H 1.4286 -1.4493 -0.8624,6-1|H 1.4324 -1.4084 0.9265,6-1',
  '1-chloro-2,2-difluoro-butane|C4H7ClF2|12759421|3d|14|13|Cl 2.6916 0.0772 -0.011|F -0.0091 0.7846 1.1019|F 0.0040 0.8003 -1.0815|C -0.0258 -0.0139 0.0044,1-1,2-1|C -1.3184 -0.8213 -0.0091,3-1|C 1.2046 -0.9045 0.0054,0-1,3-1|C -2.5468 0.0775 -0.01,4-1|H -1.3503 -1.458 -0.9005,4-1|H -1.3606 -1.4707 0.8727,4-1|H 1.2321 -1.5417 -0.8829,5-1|H 1.2403 -1.5294 0.9021,5-1|H -2.5607 0.7244 -0.8929,6-1|H -3.4583 -0.5284 -0.0198,6-1|H -2.5712 0.7118 0.8817,6-1',
  '1-chloro-2,2-difluoro-propane|C3H5ClF2|67896|3d|11|10|Cl -2.2703 0.0225 -0.0029|F 0.4208 0.813 1.0934|F 0.3982 0.8183 -1.0875|C 0.4471 0.0086 7.0E-4,1-1,2-1|C -0.7556 -0.9162 0.011,0-1,3-1|C 1.7598 -0.7462 -0.0147,3-1|H -0.7686 -1.5579 -0.8744,4-1|H -0.7694 -1.538 0.9104,4-1|H 1.8464 -1.3701 -0.9095,5-1|H 2.5969 -0.0406 -0.0208,5-1|H 1.8641 -1.3755 0.8745,5-1',
  '1-chloro-2,3,3-trifluoro-butane|C4H6ClF3|21459271|3d|14|13|Cl -3.0815 0.277 0.1806|F -0.6598 -1.4888 -0.026|F 1.1997 0.0117 -1.3184|F 1.822 -0.8556 0.5794|C -0.4165 -0.2056 0.3785,1-1|C 1.031 0.1029 0.0257,2-1,3-1,4-1|C -1.4223 0.7026 -0.3123,0-1,4-1|C 1.5274 1.4558 0.4925,5-1|H -0.5464 -0.1878 1.4662,4-1|H -1.2693 1.7535 -0.0556,6-1|H -1.3741 0.587 -1.3988,6-1|H 2.5956 1.555 0.2721,7-1|H 1.0134 2.2741 -0.0192,7-1|H 1.4031 1.57 1.5736,7-1',
  '1-chloro-2,3-difluoro-propane|C3H5ClF2|12927176|3d|11|10|Cl -2.1654 -0.6375 -0.6321|F 0.1603 1.3389 -0.4997|F 2.2436 -0.36 -0.1528|C 0.1263 0.3913 0.4802,1-1|C -1.3282 0.0572 0.7773,0-1,3-1|C 0.9634 -0.7898 0.027,2-1,3-1|H 0.5881 0.8446 1.3634,3-1|H -1.4061 -0.6614 1.5984,4-1|H -1.8738 0.9648 1.0512,4-1|H 0.9754 -1.5901 0.772,5-1|H 0.6304 -1.1889 -0.9341,5-1',
  '1-chloro-2-(chloromethoxy)ethane|C3H6Cl2O|10290810|3d|12|11|Cl 2.3748 1.1606 0.2397|Cl -2.9035 0.6994 -0.1938|O -0.4029 -0.0327 -0.1826|C 0.635 -0.9301 0.1874,2-1|C 1.9548 -0.4527 -0.3899,0-1,3-1|C -1.6582 -0.4445 0.3392,1-1,2-1|H 0.4099 -1.9283 -0.2057,3-1|H 0.6984 -0.9934 1.2804,3-1|H 2.7673 -1.1383 -0.1341,4-1|H 1.8922 -0.3597 -1.478,4-1|H -1.9262 -1.4369 -0.0357,5-1|H -1.6394 -0.4434 1.4332,5-1',
  '1-chloro-2-chloryl-ethane|C2H4Cl2O2|21179567|2d|10|9|Cl 2.866 0.25|Cl 5.4641 0.75|O 2.0 0.75,0-2|O 2.866 -0.75,0-2|C 3.732 0.75,0-1|C 4.5981 0.25,1-1,4-1|H 4.1306 1.225,4-1|H 3.3335 1.225,4-1|H 4.1996 -0.2249,5-1|H 4.9966 -0.2249,5-1',
  '1-chloro-2-fluoro-acetylene|C2ClF|14337719|3d|4|3|Cl -2.25 0.0010 -1.0E-4|F 2.0419 9.0E-4 -2.0E-4|C -0.4959 -0.0014 0,0-1|C 0.7041 -4.0E-4 3.0E-4,1-1,2-3',
  '1-chloro-2-fluoro-ethane|C2H4ClF|12983|3d|8|7|Cl -1.6557 -0.5455 -0.1179|F 1.3251 -0.6916 0.1701|C -0.5132 0.7595 0.2776,0-1|C 0.8438 0.4776 -0.3298,1-1,2-1|H -0.9256 1.7001 -0.0969,2-1|H -0.4441 0.8057 1.3678,2-1|H 0.7931 0.3866 -1.419,3-1|H 1.5551 1.2688 -0.0766,3-1',
  '1-chloro-2-fluoro-ethylene|C2H2ClF|68026|3d|6|5|Cl -2.0514 -0.1292 0|F 1.8731 0.0848 0|C -0.4345 0.4307 0,0-1|C 0.6128 -0.3863 0,1-1,2-2|H -0.3587 1.5093 0,2-1|H 0.5979 -1.4661 0,3-1',
  '1-chloro-2-fluoro-propane|C3H6ClF|12545922|3d|11|10|Cl 2.2055 0.0171 -0.1324|F -0.514 1.2961 0.1744|C -0.5013 0.0304 -0.331,1-1|C 0.6501 -0.7345 0.3002,0-1,2-1|C -1.8403 -0.6092 -0.0111,2-1|H -0.3764 0.1075 -1.4164,2-1|H 0.6757 -1.7736 -0.0403,3-1|H 0.5811 -0.7167 1.3917,3-1|H -2.01 -0.6366 1.0703,4-1|H -1.8991 -1.6289 -0.4031,4-1|H -2.6527 -0.0191 -0.4474,4-1',
  '1-chloro-2-imino-propane-1,1-diol|C3H6ClNO2|21645205|3d|13|12|Cl -1.2663 0.2154 -1.5305|O -0.9875 1.1509 0.8739|O -1.1841 -1.1624 0.6732|N 1.4647 -1.2562 -0.1027|C -0.6291 0.0112 0.1225,0-1,1-1,2-1|C 0.8807 -0.1041 -0.0141,3-2,4-1|C 1.7216 1.1452 -0.0222,5-1|H 1.7594 1.5576 0.9898,6-1|H 2.7409 0.9377 -0.3584,6-1|H 1.2781 1.8854 -0.6936,6-1|H -1.5034 1.7259 0.284,1-1|H -1.7831 -1.5319 0.0028,2-1|H 2.4813 -1.1506 -0.1766,3-1',
  '1-chloro-2-isocyanato-ethane|C3H4ClNO|16035|3d|10|9|Cl 2.5013 -0.9336 -0.1819|O -2.7092 -0.1568 -0.2073|N -0.4394 -0.1996 0.4004|C 0.3903 0.7913 -0.2883,2-1|C 1.8297 0.6755 0.1815,0-1,3-1|C -1.5727 -0.1767 0.0956,1-2,2-2|H 0.0324 1.8067 -0.0714,3-1|H 0.345 0.6479 -1.3768,3-1|H 2.4594 1.419 -0.3156,4-1|H 1.9036 0.823 1.2633,4-1',
  '1-chloro-2-methoxy-ethane|C3H7ClO|12316|3d|12|11|Cl -2.0398 -0.8606 0.1411|O 0.9137 -0.271 -0.3565|C 0.1549 0.7396 0.2936,1-1|C -1.2758 0.7105 -0.2111,0-1,2-1|C 2.247 -0.3186 0.1329,1-1|H 0.5964 1.7191 0.0765,2-1|H 0.176 0.5821 1.3788,2-1|H -1.876 1.4927 0.2615,3-1|H -1.3078 0.8399 -1.2969,3-1|H 2.7539 0.6357 -0.0404,4-1|H 2.7843 -1.1025 -0.4076,4-1|H 2.2555 -0.5621 1.1997,4-1',
  '1-chloro-2-methoxy-ethylene|C3H5ClO|3015717|3d|10|9|Cl -2.591 0.345 0.0019|O 1.27 -0.4871 -0.0817|C 2.3249 0.4454 0.1273,1-1|C 0.0714 0.1316 -0.2079,1-1|C -1.0753 -0.4348 0.1605,0-1,3-2|H 3.2485 -0.1179 0.2904,2-1|H 2.1368 1.0594 1.0151,2-1|H 2.4644 1.081 -0.754,2-1|H 0.1204 1.121 -0.643,3-1|H -1.1542 -1.4234 0.5924,4-1',
  '1-chloro-2-methyl-hydrazine|CH5ClN2|18540623|3d|9|8|Cl -2.0355 -0.1476 0.0070|N 0.5632 -0.5012 -0.0080|N -0.4133 0.5402 -0.0072,0-1,1-1|C 1.8856 0.1087 0.0083,1-1|H 0.4421 -1.0648 0.8326,1-1|H 2.0612 0.7105 -0.8903,3-1|H 2.647 -0.6776 0.0276,3-1|H 2.0325 0.7376 0.8936,3-1|H -0.2929 1.1163 -0.84,2-1',
  '1-chloro-2-methyl-prop-1-ene|C4H7Cl|10555|3d|12|11|Cl -2.2364 7.0E-4 0|C 0.4893 0.0197 0|C 1.7968 0.764 0,1-1|C 0.6202 -1.4777 0,1-1|C -0.6699 0.6933 1.0E-4,0-1,1-2|H 2.3811 0.5044 -0.8888,2-1|H 2.3811 0.5045 0.8889,2-1|H 1.6564 1.8503 0,2-1|H 1.1706 -1.8067 0.8878,3-1|H -0.341 -1.9982 0,3-1|H 1.1705 -1.8067 -0.8878,3-1|H -0.7251 1.7749 1.0E-4,4-1',
  '1-chloro-2-methyl-propane|C4H9Cl|10554|3d|14|13|Cl 1.9355 0.0036 0.5749|C -0.6544 -0.0020 -0.4339|C 0.8296 -0.0818 -0.8176,0-1,1-1|C -0.9978 1.2954 0.2997,1-1|C -1.1129 -1.2151 0.3769,1-1|H -1.2242 -0.0069 -1.3726,1-1|H 1.0408 -1.0169 -1.346,2-1|H 1.0925 0.7446 -1.4858,2-1|H -2.0818 1.384 0.4315,3-1|H -0.6608 2.1667 -0.2717,3-1|H -0.5415 1.3396 1.2937,3-1|H -2.1961 -1.1833 0.5367,4-1|H -0.8817 -2.1458 -0.1518,4-1|H -0.6333 -1.2536 1.3602,4-1',
  '1-chloro-2-methylperoxy-ethane|C3H7ClO2|19938736|3d|13|12|Cl 2.3474 1.124 0.1728|O -0.4368 -0.0098 -0.3541|O -1.7326 -0.4007 0.1885,1-1|C 0.5051 -0.8757 0.2622,1-1|C 1.9013 -0.5519 -0.2368,0-1,3-1|C -2.5844 0.714 -0.0325,2-1|H 0.2564 -1.9122 0.0082,3-1|H 0.4478 -0.7604 1.3509,3-1|H 2.6433 -1.219 0.2102,4-1|H 1.9537 -0.6345 -1.3263,4-1|H -3.5772 0.4765 0.3577,5-1|H -2.6633 0.9196 -1.104,5-1|H -2.197 1.5922 0.492,5-1',
  '1-chloro-2-nitro-ethane|C2H4ClNO2|136442|3d|10|9|Cl 2.9021 0.0072 -0.0611|O -1.6488 1.0992 0.1288|O -1.6372 -1.104 0.116|N -1.1044 0.0017 -0.0839,1-1,2-2|C 0.2623 0.0092 -0.6325,3-1|C 1.2262 -0.0133 0.5326,0-1,4-1|H 0.3691 0.911 -1.2445,4-1|H 0.3664 -0.8698 -1.2772,4-1|H 1.0954 0.8575 1.1835,5-1|H 1.1024 -0.9137 1.1435,5-1',
  '1-chloro-2-nitro-propane|C3H6ClNO2|17044|3d|13|12|Cl -2.8419 -0.4004 0.0972|O 1.9651 -0.4973 0.9019|O 1.4401 -0.0898 -1.1988|N 1.1777 -0.1466 0.0113,1-1,2-2|C -0.199 0.2147 0.4223,3-1|C -1.1386 -0.7547 -0.2809,0-1,4-1|C -0.4033 1.6742 0.047,4-1|H -0.2598 0.0952 1.5105,4-1|H -1.0469 -0.7085 -1.3713,5-1|H -0.9428 -1.788 0.0258,5-1|H -0.4118 1.824 -1.0389,6-1|H -1.3522 2.0536 0.4399,6-1|H 0.3918 2.3053 0.4614,6-1',
  '1-chloro-2-nitroso-ethane|C2H4ClNO|21528903|3d|9|8|Cl -2.6033 -0.2779 -0.0811|O 2.1956 -0.2884 -0.3747|N 1.3745 0.3586 0.2811,1-2|C 0.0639 -0.3371 0.3702,2-1|C -1.0308 0.5448 -0.1956,0-1,3-1|H 0.1229 -1.2923 -0.1637,3-1|H -0.1022 -0.5432 1.4327,3-1|H -1.1086 1.4903 0.3513,4-1|H -0.853 0.7771 -1.2508,4-1',
  '1-chloro-2-nitroso-propane|C3H6ClNO|21560243|3d|12|11|Cl -2.1614 -0.729 0.5474|O 2.1267 -0.6646 -0.0457|N 1.037 -0.4266 0.4738,1-2|C 0.178 0.4159 -0.4151,2-1|C -1.0822 -0.3494 -0.8209,0-1,3-1|C -0.0981 1.7536 0.2604,3-1|H 0.749 0.6167 -1.3316,3-1|H -0.8259 -1.3008 -1.2993,4-1|H -1.6685 0.2373 -1.5354,4-1|H -0.5823 1.6352 1.2359,5-1|H -0.7425 2.3789 -0.3665,5-1|H 0.8357 2.3025 0.4298,5-1',
  '1-chloro-3,3,3-trifluoro-2-(trichloromethyl)prop-1-ene|C4HCl4F3|228064|2d|12|11|Cl 5.4641 1.067|Cl 5.0981 -0.299|Cl 4.0981 1.433|Cl 2.866 -1.433|F 2.0 1.067|F 2.366 -0.299|F 3.366 1.433|C 3.732 0.067|C 4.5981 0.567,0-1,1-1,2-1,7-1|C 2.866 0.567,4-1,5-1,6-1,7-1|C 3.732 -0.933,3-1,7-2|H 4.269 -1.243,10-1',
  '1-chloro-3,3,3-trifluoro-prop-1-ene|C3H2ClF3|2779022|3d|9|8|Cl 3.1599 -0.1713 0.0124|F -1.775 -1.0974 0.0514|F -1.2215 0.6484 -1.1287|F -1.2576 0.7704 1.0464|C -0.9297 -0.0366 0.0057,1-1,2-1,3-1|C 0.492 -0.4751 0.0241,4-1|C 1.5319 0.3617 -0.0113,0-1,5-2|H 0.6681 -1.5469 0.0698,5-1|H 1.4448 1.439 -0.0568,6-1',
  '1-chloro-3,3,3-trifluoro-prop-1-yne|C3ClF3|136478|3d|7|6|Cl 3.3962 2.0E-4 1.0E-4|F -1.491 0.2608 -1.2354|F -1.4902 0.9399 0.8437|F -1.4909 -1.2004 0.3922|C -1.0091 0 -1.0E-4,1-1,2-1,3-1|C 0.4424 -3.0E-4 -2.0E-4,4-1|C 1.6427 -3.0E-4 -3.0E-4,0-1,5-3',
  '1-chloro-3,3-difluoro-butane|C4H7ClF2|19089462|3d|14|13|Cl 3.155 -0.286 0.0014|F -1.1007 0.7754 -1.0877|F -1.0798 0.773 1.0915|C 0.4598 -0.6281 -0.0145|C -0.9372 -0.0205 -4.0E-4,1-1,2-1,3-1|C 1.536 0.4518 8.0E-4,0-1,3-1|C -2.0331 -1.0654 0.0088,4-1|H 0.5795 -1.2485 -0.9108,3-1|H 0.584 -1.2748 0.8626,3-1|H 1.458 1.0771 0.8951,5-1|H 1.4648 1.0946 -0.8816,5-1|H -3.0137 -0.5785 0.0177,6-1|H -1.9851 -1.6962 -0.884,6-1|H -1.9694 -1.6972 0.9,6-1',
  '1-chloro-3,3-difluoro-prop-1-yne|C3HClF2|21459291|3d|7|6|Cl 3.143 4.0E-4 -0.157|F -1.76 1.0893 -0.2381|F -1.7609 -1.0885 -0.2385|C -1.2347 1.0E-4 0.3772,1-1,2-1|C 0.2106 -6.0E-4 0.2009,3-1|C 1.4021 -7.0E-4 0.0555,0-1,4-3|H -1.5416 1.0E-4 1.4258,3-1',
  '1-chloro-3-(chlorocarbamoyl)urea|C2H3Cl2N3O2|17805655|3d|12|11|Cl 3.9221 -0.3137 0|Cl -3.9221 -0.3137 1.0E-4|O 1.4052 1.318 1.0E-4|O -1.4053 1.318 0|N 0 -0.5414 -1.0E-4|N 2.2827 -0.8315 0,0-1|N -2.2827 -0.8314 1.0E-4,1-1|C 1.2488 0.0979 0,2-2,4-1,5-1|C -1.2487 0.098 -1.0E-4,3-2,4-1,6-1|H -1.0E-4 -1.5573 -1.0E-4,4-1|H 2.0953 -1.8288 0,5-1|H -2.0953 -1.8286 0,6-1',
  '1-chloro-3-fluoro-2-methyl-propane|C4H8ClF|20039276|3d|14|13|Cl 2.2371 -0.529 -0.6793|F -2.2633 -0.4051 -0.1692|C -0.1278 0.3106 0.5125|C 1.3142 -0.1328 0.7907,0-1,2-1|C -0.9663 -0.8121 -0.0971,1-1,2-1|C -0.1938 1.5683 -0.3576,2-1|H -0.5831 0.5701 1.4774,2-1|H 1.8617 0.661 1.3091,3-1|H 1.3267 -1.0194 1.4328,3-1|H -0.937 -1.7127 0.5235,4-1|H -0.6448 -1.0713 -1.11,4-1|H 0.1495 1.3791 -1.3797,5-1|H -1.2228 1.939 -0.4194,5-1|H 0.4212 2.3681 0.0681,5-1',
  '1-chloro-3-fluoro-prop-1-yne|C3H2ClF|21459283|3d|7|6|Cl 2.795 0.2349 0|F -2.2 0.6569 0|C -1.5502 -0.5378 0,1-1|C -0.1134 -0.282 0,2-1|C 1.0685 -0.0721 0,0-1,3-3|H -1.8619 -1.0912 0.8896,2-1|H -1.8617 -1.0911 -0.8898,2-1',
  '1-chloro-3-fluoro-propane|C3H6ClF|11829371|3d|11|10|Cl 1.9618 0.7523 -0.2713|F -1.6766 0.6369 0.4983|C -0.1491 -0.9979 -0.2184|C 1.0134 -0.4653 0.6128,0-1,2-1|C -1.1495 0.0741 -0.6213,1-1,2-1|H 0.2327 -1.4945 -1.118,2-1|H -0.67 -1.7579 0.3758,2-1|H 0.6542 -5.0E-4 1.5359,3-1|H 1.6917 -1.2804 0.8818,3-1|H -0.7056 0.8667 -1.2288,4-1|H -1.974 -0.3687 -1.1881,4-1',
  '1-chloro-3-hydroperoxy-propan-2-ol|C3H7ClO3|21896006|3d|14|13|Cl 2.4458 1.101 0.58|O 0.7212 -1.4675 0.6365|O -1.8883 -0.2984 -0.1667|O -2.9008 0.6707 0.2138,2-1|C 0.4811 -0.5536 -0.434,1-1|C -0.6499 0.3962 -0.0501,2-1,4-1|C 1.7908 0.1515 -0.7795,0-1,4-1|H 0.167 -1.1555 -1.2952,4-1|H -0.5419 0.7427 0.9838,5-1|H -0.6741 1.2571 -0.7274,5-1|H 2.5612 -0.5803 -1.0414,6-1|H 1.6577 0.8324 -1.6256,6-1|H 1.4146 -2.0847 0.3469,1-1|H -3.1611 0.9046 -0.6936,3-1',
  '1-chloro-3-hydroxy-acetone|C3H5ClO2|90494|3d|11|10|Cl 2.66 -0.155 -0.0104|O -2.4506 -0.1574 -0.0107|O -0.0095 -1.249 0.0080|C -1.3575 0.7361 0.0033,1-1|C -0.042 -0.0194 0.0048,2-2,3-1|C 1.1996 0.8447 0.0051,0-1,4-1|H -1.4217 1.3671 0.8941,3-1|H -1.4091 1.3584 -0.8941,3-1|H 1.2065 1.4757 -0.887,5-1|H 1.2151 1.4622 0.9066,5-1|H -2.4377 -0.6483 0.8286,1-1',
  '1-chloro-3-hydroxy-urea|CH3ClN2O2|20291542|3d|9|8|Cl -2.6456 0.0122 -0.0013|O 2.4141 0.0076 -0.0035|O 0.0574 1.3079 2.0E-4|N 1.2017 -0.6954 0.0025,1-1|N -1.0857 -0.7094 -0.0017,0-1|C 0.0582 0.0771 0.0039,2-2,3-1,4-1|H 1.2419 -1.6904 0.1887,3-1|H -1.0242 -1.7223 -0.0027,4-1|H 2.6087 0.0062 -0.9561,1-1',
  '1-chloro-3-methyl-urea|C2H5ClN2O|20512649|3d|11|10|Cl 2.6685 -0.0437 2.0E-4|O 0.0087 1.3375 -1.0E-4|N -1.2073 -0.6392 3.0E-4|N 1.0865 -0.7166 -4.0E-4,0-1|C -2.5244 -0.0457 -1.0E-4,2-1|C -0.0321 0.1077 2.0E-4,1-2,2-1,3-1|H -1.1384 -1.6514 0.0376,2-1|H -2.9035 -0.0547 1.0247,4-1|H -3.1748 -0.6512 -0.6356,4-1|H -2.4899 0.9814 -0.3711,4-1|H 0.9956 -1.7272 -0.0013,3-1',
  '1-chloro-3-nitro-acetone|C3H4ClNO3|12012243|3d|12|11|Cl 3.3677 -0.3407 -0.0631|O 0.6103 -1.1627 -0.0832|O -2.2025 -0.0667 -1.134|O -2.2157 -0.3548 1.0503|N -1.7377 0.1227 0.0050,2-1,3-2|C -0.528 0.9497 0.1243,4-1|C 0.691 0.0599 0.0269,1-2,5-1|C 2.015 0.7926 0.0737,0-1,6-1|H -0.5356 1.6785 -0.6904,5-1|H -0.5551 1.4557 1.0928,5-1|H 2.073 1.497 -0.7598,7-1|H 2.1058 1.3227 1.025,7-1',
  '1-chloro-3-nitro-propan-2-ol|C3H6ClNO3|226080|3d|14|13|Cl 2.8743 -1.1989 0.0772|O 0.2278 1.7911 -0.3612|O -1.8926 -1.2856 -0.6679|O -2.3113 0.5567 0.4655|N -1.5647 -0.3647 0.0976,2-1,3-2|C 0.6872 0.4394 -0.3146,1-1|C -0.1874 -0.3757 0.6299,4-1,5-1|C 2.1668 0.4378 0.0735,0-1,5-1|H 0.5942 0.049 -1.3359,5-1|H 0.1169 -1.423 0.7098,6-1|H -0.2308 0.0638 1.6323,6-1|H 2.3081 0.8671 1.0713,7-1|H 2.7457 1.0534 -0.6229,7-1|H 0.3076 2.1623 0.5341,1-1',
  '1-chloro-3-nitro-propane|C3H6ClNO2|187850|3d|13|12|Cl 2.9376 0.7891 0.3295|O -2.2642 -0.8751 0.278|O -1.8886 1.1779 -0.4278|N -1.5282 0.1102 0.097,1-1,2-2|C 0.7054 -0.5035 -0.6025|C -0.1313 0.0155 0.5563,3-1,4-1|C 2.1693 -0.7141 -0.2305,0-1,4-1|H 0.3003 -1.4592 -0.9597,4-1|H 0.6432 0.1904 -1.4513,4-1|H -0.1087 -0.6634 1.4149,5-1|H 0.1646 1.0153 0.8874,5-1|H 2.2644 -1.4534 0.5707,6-1|H 2.7341 -1.0726 -1.0961,6-1',
  '1-chloro-4-fluoro-but-2-yne|C4H4ClF|44204594|3d|10|9|Cl -2.6843 -1.0223 0.0456|F 2.4693 -0.9357 -0.0595|C -2.0024 0.6122 -0.0569,0-1|C 2.1095 0.37 0.0635,1-1|C -0.5453 0.522 -0.0138,2-1|C 0.6532 0.4538 0.0211,3-1,4-3|H -2.392 1.1953 0.7819,2-1|H -2.3476 1.0656 -0.99,2-1|H 2.57 0.9255 -0.7576,3-1|H 2.5078 0.7417 1.0112,3-1',
  '1-chloro-4-fluoro-butane|C4H8ClF|10023|3d|14|13|Cl 3.0623 -0.5857 0.1237|F -2.2983 -0.9412 -0.269|C 0.3971 -0.0753 0.2223|C -0.7756 0.8413 -0.1309,2-1|C 1.7138 0.501 -0.2815,0-1,2-1|C -2.0992 0.2599 0.3355,1-1,3-1|H 0.4404 -0.2101 1.3102,2-1|H 0.2347 -1.0662 -0.2197,2-1|H -0.6304 1.8289 0.3212,3-1|H -0.8108 0.9742 -1.2186,3-1|H 1.7017 0.6231 -1.3688,4-1|H 1.9205 1.473 0.1765,4-1|H -2.9311 0.916 0.0641,5-1|H -2.1118 0.1021 1.4179,5-1',
  '1-chloroacetone|C3H5ClO|6571|3d|10|9|Cl 2.1769 0.0383 -0.0045|O -0.4178 1.3083 0.0017|C -0.5263 0.0829 0.0017,1-2|C 0.6533 -0.8621 0.0053,0-1,2-1|C -1.8862 -0.5673 -0.0042,2-1|H 0.621 -1.4916 -0.8873,3-1|H 0.6247 -1.4799 0.9062,3-1|H -2.0 -1.186 0.8894,4-1|H -2.6637 0.2017 -0.0026,4-1|H -1.996 -1.1786 -0.9034,4-1',
  '1-chloroallene|C3H3Cl|18592|3d|7|6|Cl -1.8891 -0.4559 0|C -0.5744 0.6289 0,0-1|C 0.6275 0.1509 0,1-2|C 1.836 -0.3239 0,2-2|H -0.8381 1.677 -0.0017,1-1|H 2.0084 -1.3939 -0.0012,3-1|H 2.6907 0.3423 0.0011,3-1',
  '1-chloroallylamine|C3H6ClN|20324648|3d|11|10|Cl -1.4605 1.2627 -0.0394|N -1.1226 -1.3178 -0.0573|C -0.3973 -0.1157 0.3293,0-1,1-1|C 0.8935 0.0313 -0.4142,2-1|C 2.0869 0.1395 0.1816,3-2|H -0.2427 -0.1198 1.4128,2-1|H 0.8597 0.0462 -1.5016,3-1|H -1.3207 -1.2984 -1.0564,1-1|H -0.5494 -2.1424 0.1151,1-1|H 2.9893 0.2413 -0.4112,4-1|H 2.1852 0.1287 1.2614,4-1',
  '1-chlorobut-1-yne|C4H5Cl|44250|3d|10|9|Cl -2.8226 0.2715 6.0E-4|C 1.5147 -0.5904 6.0E-4|C 2.3345 0.6887 0,1-1|C 0.0756 -0.3013 -6.0E-4,1-1|C -1.1021 -0.0686 -6.0E-4,0-1,3-3|H 1.7735 -1.1885 -0.8801,1-1|H 1.7724 -1.1869 0.8828,1-1|H 3.4038 0.4551 0.0010,2-1|H 2.1183 1.2978 0.8845,2-1|H 2.1195 1.2961 -0.8859,2-1',
  '1-chlorobut-2-ene|C4H7Cl|11589|3d|12|11|Cl 2.475 0.6141 0.0912|C -0.0623 -0.1059 -0.3957|C -1.1732 -0.1958 0.3499,1-2|C 1.2562 -0.6759 0.0124,0-1,1-1|C -2.4957 0.3635 -0.0579,2-1|H -0.1097 0.3897 -1.3626,1-1|H -1.1344 -0.6987 1.3127,2-1|H 1.5923 -1.4114 -0.724,3-1|H 1.2183 -1.16 0.9928,3-1|H -2.8328 1.0981 0.6799,4-1|H -3.2391 -0.4379 -0.1098,4-1|H -2.4555 0.8552 -1.0349,4-1',
  '1-chlorobut-2-yne|C4H5Cl|520642|3d|10|9|Cl 2.3853 -0.759 0|C 1.3971 0.7145 0,0-1|C -2.5914 -0.3321 -1.0E-4|C -0.0144 0.3395 0,1-1|C -1.1766 0.0371 1.0E-4,2-1,3-3|H 1.6563 1.2963 -0.8886,1-1|H 1.6564 1.2963 0.8885,1-1|H -2.9858 -0.362 -1.0202,2-1|H -2.7359 -1.3195 0.4487,2-1|H -3.1822 0.3902 0.5713,2-1',
  '1-chlorobuta-1,2,3-triene|C4H3Cl|542834|3d|8|7|Cl -2.4029 0.6234 0|C -1.2366 -0.6201 0,0-1|C 0.0166 -0.3002 0,1-2|C 1.1818 -0.0093 0,2-2|C 2.441 0.3061 0,3-2|H -1.6326 -1.6258 -0.0032,1-1|H 3.2035 -0.4641 0.0146,4-1|H 2.7503 1.3448 -0.0141,4-1',
  '1-chlorobuta-1,2-diene|C4H5Cl|12312|3d|10|9|Cl -2.1722 0.8353 -0.0029|C 2.1069 0.7928 0.0036|C 1.3188 -0.4739 -0.0056,1-1|C 0.019 -0.5419 -2.0E-4,2-2|C -1.2726 -0.6124 0.0051,0-1,3-2|H 2.7513 0.8258 0.8874,1-1|H 2.7416 0.8446 -0.8862,1-1|H 1.4608 1.6765 0.0165,1-1|H 1.8829 -1.402 -0.0182,2-1|H -1.8565 -1.5217 0.0156,4-1',
  '1-chlorobuta-1,3-diyne|C4HCl|123235|3d|6|5|Cl -2.9118 -1.0E-4 -2.0E-4|C 0.0419 3.0E-4 3.0E-4|C -1.1581 0 0,0-1,1-3|C 1.414 0 1.0E-4,1-1|C 2.614 -1.0E-4 -3.0E-4,3-3|H 3.679 -3.0E-4 -6.0E-4,4-1',
  '1-chlorobutane|C4H9Cl|8005|3d|14|13|Cl 2.6882 -0.386 0.0017|C -0.0263 -0.317 0.0065|C -1.3155 0.5046 0.0106,1-1|C 1.1994 0.587 -0.0102,0-1,1-1|C -2.5457 -0.3886 -0.0086,2-1|H -0.0025 -0.9624 0.8934,1-1|H -0.0139 -0.9743 -0.8718,1-1|H -1.347 1.1434 0.9009,2-1|H -1.3389 1.1653 -0.864,2-1|H 1.2218 1.2383 0.8686,3-1|H 1.2175 1.2118 -0.9081,3-1|H -2.5696 -1.0422 0.8693,4-1|H -3.4557 0.2195 -0.0041,4-1|H -2.5611 -1.0163 -0.9052,4-1',
  '1-chloroethane-1,1,2-triol|C2H5ClO3|17933005|3d|11|10|Cl 0.6556 1.6687 0.1203|O 1.4587 -0.7475 0.6802|O 0.401 -0.4522 -1.3838|O -2.008 0.1245 -0.0287|C 0.4068 -0.0869 -0.011,0-1,1-1,2-1|C -0.914 -0.5066 0.623,3-1,4-1|H -0.9396 -0.2599 1.6905,5-1|H -1.0487 -1.5904 0.5298,5-1|H 2.2249 -0.15 0.6529,1-1|H 0.9432 0.2078 -1.8477,2-1|H -2.8187 -0.1847 0.4102,3-1',
  '1-chloroethane-1,1-diol|C2H5ClO2|22925662|3d|10|9|Cl 1.6942 0.241 2.0E-4|O -0.4161 -0.7524 -1.1705|O -0.417 -0.7504 1.1715|C -0.0603 -0.032 0,0-1,1-1,2-1|C -0.8009 1.2938 -0.0013,3-1|H -0.552 1.8936 0.8812,4-1|H -0.5856 1.876 -0.9039,4-1|H -1.8848 1.1297 0.0251,4-1|H -1.3453 -0.5621 -1.3821,1-1|H 0.3612 -1.2767 1.421,2-1',
  '1-chloroethane-1,2-diol|C2H5ClO2|21102326|3d|10|9|Cl 0.7406 -1.5661 0.1314|O 1.5566 0.9058 0.0544|O -1.9322 -0.1222 -0.1083|C 0.4506 0.12 -0.359,0-1,1-1|C -0.8156 0.6625 0.2814,2-1,3-1|H 0.378 0.1361 -1.4508,3-1|H -0.7389 0.6601 1.3747,4-1|H -0.9834 1.699 -0.0309,4-1|H 2.3568 0.4383 -0.2392,1-1|H -2.7158 0.2647 0.318,2-1',
  '1-chloroethanol|C2H5ClO|12639035|3d|9|8|Cl 1.5958 0.2363 0.1084|O -0.5279 -1.2758 0.1431|C -0.0872 -0.0349 -0.3852,0-1,1-1|C -0.9806 1.0744 0.1336,2-1|H -0.1228 -0.0833 -1.4775,2-1|H -2.0192 0.8951 -0.1654,3-1|H -0.6744 2.0516 -0.2523,3-1|H -0.9745 1.11 1.2289,3-1|H 0.1544 -1.9318 -0.0786,1-1',
  '1-chloroethenol|C2H3ClO|14022704|3d|7|6|Cl -1.6281 -0.011 0|O 0.7718 -1.1829 0|C 0.0976 0.0164 0,0-1,1-1|C 0.7587 1.1775 0,2-2|H 0.2408 2.1309 -1.0E-4,3-1|H 1.8436 1.1981 0,3-1|H 0.0848 -1.872 -1.0E-4,1-1',
  '1-chloroethyl(methyl)amine|C3H8ClN|21445416|3d|13|12|Cl 1.7913 -0.9304 0.0019|N -0.7489 -0.547 -0.3573|C 0.3623 0.0914 0.3422,0-1,1-1|C 0.6431 1.5096 -0.1367,2-1|C -2.0478 -0.1236 0.1499,1-1|H 0.2223 0.0676 1.4279,2-1|H -0.6705 -1.556 -0.2303,1-1|H 0.814 1.545 -1.2188,3-1|H 1.5316 1.9192 0.3567,3-1|H -0.1938 2.1774 0.0919,3-1|H -2.2106 0.9474 -0.0033,4-1|H -2.1581 -0.3549 1.2144,4-1|H -2.838 -0.6532 -0.3915,4-1',
  '1-chloroethyl(nitroso)carbamic acid|C3H5ClN2O3|17769812|3d|14|13|Cl -1.8107 -0.9224 -1.4088|O 2.3713 0.8225 -0.069|O 1.9508 -1.3891 0.0229|O -1.4072 1.8053 0.0172|N 0.1712 0.1244 0.0263|N -0.1947 1.5784 -0.0141,3-2,4-1|C -0.8545 -0.9292 0.0975,0-1,4-1|C -1.745 -0.8508 1.3324,6-1|C 1.519 -0.2391 -0.0044,1-1,2-2,4-1|H -0.3584 -1.9045 0.1149,6-1|H -2.395 0.0285 1.3371,7-1|H -2.3923 -1.7327 1.3937,7-1|H -1.1363 -0.8191 2.2424,7-1|H 3.3092 0.5357 -0.0887,1-1',
  '1-chloroethylamine|C2H6ClN|17896072|3d|10|9|Cl -1.5768 -0.3023 0.1085|N 0.4524 1.3292 0.1435|C 0.0974 0.0253 -0.3926,0-1,1-1|C 1.027 -1.0521 0.1406,2-1|H 0.1206 0.0486 -1.486,2-1|H 1.0028 -1.1093 1.2351,3-1|H 0.7479 -2.0359 -0.2524,3-1|H 2.0622 -0.858 -0.1614,3-1|H 0.41 1.3027 1.1615,1-1|H 1.4205 1.5454 -0.0915,1-1',
  '1-chloroethylcarbamic acid|C3H6ClNO2|20529530|3d|13|12|Cl 2.376 -1.1134 0.4119|O -2.2456 -0.779 -0.5669|O -1.6124 0.9068 0.8087|N -0.0433 -0.4371 -0.2662|C 1.1655 0.1799 0.2448,0-1,3-1|C 1.6723 1.2599 -0.695,4-1|C -1.3124 -0.0171 0.0627,1-1,2-2,3-1|H 0.9718 0.5962 1.2384,4-1|H 1.8713 0.8619 -1.6966,5-1|H 0.9285 2.0569 -0.8038,5-1|H 2.595 1.7115 -0.3159,5-1|H 0.0548 -1.2153 -0.9107,3-1|H -3.1583 -0.4949 -0.3462,1-1',
  '1-chloroethylhydrazine|C2H7ClN2|19787424|3d|12|11|Cl -1.7913 -0.9124 0.0136|N 0.7488 -0.554 -0.3873|N 1.9957 -0.1341 0.1736,1-1|C -0.3436 0.0885 0.3381,0-1,1-1|C -0.6095 1.5119 -0.1381,3-1|H -0.1922 0.0614 1.4231,3-1|H -0.7996 1.5496 -1.2169,4-1|H -1.4825 1.9357 0.3707,4-1|H 0.2421 2.1667 0.0747,4-1|H 0.6703 -1.5621 -0.2543,1-1|H 2.747 -0.6653 -0.265,2-1|H 2.1662 0.8398 -0.0747,2-1',
  '1-chloroethylurea|C3H7ClN2O|22598406|3d|14|13|Cl 2.3757 -1.1182 0.4123|O -1.5678 0.9298 0.8095|N -0.0408 -0.4495 -0.2704|N -2.2983 -0.7714 -0.5495|C 1.1658 0.1719 0.2367,0-1,2-1|C 1.6818 1.2513 -0.7007,4-1|C -1.3164 -0.0139 0.062,1-2,2-1,3-1|H 0.9722 0.5909 1.2291,4-1|H 0.0567 -1.23 -0.912,2-1|H 1.8856 0.852 -1.7008,5-1|H 0.94 2.0495 -0.8143,5-1|H 2.6032 1.701 -0.316,5-1|H -2.069 -1.5464 -1.1624,3-1|H -3.2824 -0.5735 -0.4023,3-1',
  '1-chloroprop-1-ene|C3H5Cl|11536|3d|9|8|Cl -2.0951 -0.1254 1.0E-4|C 1.9927 0.0842 2.0E-4|C 0.5775 -0.3904 -2.0E-4,1-1|C -0.4751 0.4317 -1.0E-4,0-1,2-2|H 2.0633 1.1766 3.0E-4,1-1|H 2.5116 -0.2914 0.8873,1-1|H 2.512 -0.2913 -0.8869,1-1|H 0.4255 -1.4667 -2.0E-4,2-1|H -0.4075 1.5113 1.0E-4,3-1',
  '1-chloroprop-1-yne|C3H3Cl|24427|3d|7|6|Cl -2.281 1.0E-4 0|C 2.1352 1.0E-4 0|C 0.6731 0 0,1-1|C -0.5273 -1.0E-4 0,0-1,2-3|H 2.5246 -0.5408 0.8677,1-1|H 2.5244 1.0221 0.0345,1-1|H 2.5245 -0.4809 -0.9024,1-1',
  '1-chloroprop-2-en-1-ol|C3H5ClO|14979090|3d|10|9|Cl -1.5248 1.2099 0.0416|O -1.0042 -1.3446 0.0614|C -0.4083 -0.1185 -0.3352,0-1,1-1|C 0.8716 0.0641 0.4114,2-1|C 2.0656 0.189 -0.1792,3-2|H -0.2601 -0.1384 -1.4194,2-1|H 0.8292 0.0826 1.4979,3-1|H 2.9631 0.3125 0.417,4-1|H 2.1696 0.1709 -1.2585,4-1|H -1.9235 -1.323 -0.254,1-1',
  '1-chloropropan-1-ol|C3H7ClO|15109863|3d|12|11|Cl 0.8185 1.5586 -0.1293|O 1.5627 -0.9334 -0.0512|C -0.8056 -0.6476 -0.2797|C 0.4748 -0.116 0.358,0-1,1-1,2-1|C -2.0504 0.1384 0.1022,2-1|H -0.703 -0.6667 -1.3721,2-1|H -0.9384 -1.6953 0.0184,2-1|H 0.4092 -0.1455 1.4501,3-1|H -2.941 -0.3514 -0.3049,4-1|H -2.1623 0.1911 1.1898,4-1|H -2.0261 1.1577 -0.2939,4-1|H 2.374 -0.4847 0.2413,1-1',
  '1-chloropropan-2-ol|C3H7ClO|31370|3d|12|11|Cl 2.2114 -0.0094 0.1247|O -0.5145 -1.3514 -0.1684|C -0.507 -0.0192 0.339,1-1|C 0.6501 0.7449 -0.2948,0-1,2-1|C -1.84 0.635 -6.0E-4,2-1|H -0.3939 -0.069 1.4279,2-1|H 0.6795 1.7831 0.0484,3-1|H 0.5825 0.7313 -1.3869,3-1|H -1.8876 1.6608 0.3772,4-1|H -2.0063 0.6497 -1.0835,4-1|H -2.6661 0.0632 0.4358,4-1|H 0.3459 -1.7499 0.048,1-1',
  '1-chloropropane-1,1,2-triol|C3H7ClO3|23184195|3d|14|13|Cl -0.9269 -0.1215 -1.6577|O 1.4155 1.2628 -0.1088|O -1.1716 -1.1858 0.7103|O -1.2636 1.1413 0.5974|C 0.8728 0.0574 0.4299,1-1|C -0.6235 -0.0266 0.0947,0-1,2-1,3-1,4-1|C 1.6973 -1.1276 -0.0658,4-1|H 0.9815 0.1211 1.52,4-1|H 1.7376 -1.1629 -1.1593,6-1|H 2.7349 -1.0303 0.2731,6-1|H 1.3053 -2.0781 0.3072,6-1|H 2.3506 1.3077 0.1544,1-1|H -1.8907 -1.4915 0.1321,2-1|H -2.0047 1.3295 -0.0028,3-1',
  '1-chloropropane-1,1-diol|C3H7ClO2|22022800|3d|13|12|Cl 0.676 1.6652 0.146|O 0.4931 -0.4295 -1.3913|O 1.4662 -0.7439 0.7079|C -0.9181 -0.5192 0.596|C 0.4244 -0.0941 -0.0113,0-1,1-1,2-1,3-1|C -2.1417 0.1214 -0.0473,3-1|H -1.0151 -1.6082 0.4948,3-1|H -0.9237 -0.3181 1.6747,3-1|H -2.1647 1.2032 0.1129,5-1|H -2.1705 -0.0706 -1.1244,5-1|H -3.0542 -0.2955 0.3914,5-1|H 1.0336 0.2576 -1.816,1-1|H 2.2159 -0.1255 0.7269,2-1',
  '1-chloropropane-1,2,3-triol|C3H7ClO3|21941156|3d|14|13|Cl 1.6282 1.4385 -0.5389|O -0.2722 -0.9675 -1.1322|O 2.0122 -0.9206 0.5046|O -2.695 0.0273 0.261|C -0.3186 -0.3868 0.171,1-1|C 1.0695 0.14 0.5444,0-1,2-1,4-1|C -1.424 0.669 0.19,3-1,4-1|H -0.5743 -1.2069 0.8533,4-1|H 1.0572 0.5463 1.5608,5-1|H -1.4109 1.2833 -0.716,6-1|H -1.3321 1.3115 1.0712,6-1|H -1.1599 -1.3117 -1.3309,1-1|H 2.8911 -0.5168 0.603,2-1|H -3.3676 0.7293 0.2764,3-1',
  '1-chloropropane-1,2-diol|C3H7ClO2|21187381|3d|13|12|Cl 1.1583 1.4084 -0.6296|O -0.8875 -0.9204 -1.0108|O 1.5861 -0.9618 0.354|C -0.7452 -0.369 0.2977,1-1|C 0.6866 0.1279 0.5113,0-1,2-1,3-1|C -1.7984 0.7149 0.4774,3-1|H -0.9384 -1.1861 1.0029,3-1|H 0.8055 0.5261 1.524,4-1|H -1.7381 1.4753 -0.3081,5-1|H -1.7048 1.202 1.4527,5-1|H -2.8022 0.2815 0.4055,5-1|H -1.7942 -1.2634 -1.0891,1-1|H 2.4824 -0.5851 0.3514,2-1',
  '1-chloropropane-1,3-diol|C3H7ClO2|3034172|3d|13|12|Cl -1.489 1.4956 -0.1996|O -1.997 -1.0547 -0.115|O 2.7005 -0.134 -0.2078|C 0.343 -0.5442 -0.1504|C -1.0315 -0.1275 0.3615,0-1,1-1,3-1|C 1.4741 0.3649 0.3112,2-1,3-1|H 0.3349 -0.6003 -1.2476,3-1|H 0.552 -1.5747 0.1669,3-1|H -1.0576 -0.1294 1.4556,4-1|H 1.5456 0.3753 1.4031,5-1|H 1.3547 1.3938 -0.0388,5-1|H -2.8696 -0.6815 0.0956,1-1|H 2.6401 -0.1103 -1.178,2-1',
  '1-chloropropane|C3H7Cl|10899|3d|11|10|Cl 1.6846 -0.6146 -0.1187|C -0.7824 0.5657 -0.323|C 0.6024 0.7364 0.2904,0-1,1-1|C -1.5045 -0.6875 0.1513,1-1|H -0.7076 0.5469 -1.4168,1-1|H -1.3891 1.4411 -0.0629,1-1|H 0.5416 0.7947 1.3815,2-1|H 1.069 1.6556 -0.0761,2-1|H -1.5632 -0.7166 1.2441,3-1|H -2.5264 -0.7006 -0.2415,3-1|H -1.0088 -1.5995 -0.1936,3-1',
  '1-chloropropylamine|C3H8ClN|20205731|3d|13|12|Cl -0.8055 1.5554 0.131|N -1.6127 -0.9093 0.0504|C 0.8163 -0.6543 0.2877|C -0.4612 -0.1203 -0.3643,0-1,1-1,2-1|C 2.0631 0.1285 -0.1048,2-1|H 0.7253 -0.6468 1.3816,2-1|H 0.962 -1.7014 -0.0074,2-1|H -0.3769 -0.1321 -1.4553,3-1|H 2.176 0.1656 -1.193,4-1|H 2.9535 -0.3548 0.3103,4-1|H 2.0374 1.1534 0.2766,4-1|H -1.4622 -1.8888 -0.1884,1-1|H -1.6998 -0.8775 1.0654,1-1',
  '1-chlorosyl-2-methylperoxy-acetylene|C3H3ClO3|20766417|2d|10|9|Cl 2.866 -0.75|O 6.3301 0.25|O 5.4641 0.75,1-1|O 2.0 -0.25,0-2|C 7.1962 0.75,1-1|C 4.5981 0.25,2-1|C 3.732 -0.25,0-1,5-3|H 7.5062 0.2131,4-1|H 7.7331 1.06,4-1|H 6.8862 1.2869,4-1',
  '1-chlorosylethane|C2H5ClO|20800673|2d|9|8|Cl 2.866 -0.25|O 2.0 0.25,0-2|C 3.732 0.25,0-1|C 4.5981 -0.25,2-1|H 4.1306 0.7249,2-1|H 3.3335 0.7249,2-1|H 4.2881 -0.7869,3-1|H 5.135 -0.56,3-1|H 4.9081 0.2869,3-1',
  '1-chlorosylpropane|C3H7ClO|20649764|2d|12|11|Cl 4.5981 0.25|O 5.4641 -0.25,0-2|C 2.866 0.25|C 3.732 -0.25,0-1,2-1|C 2.0 -0.25,2-1|H 3.2646 0.7249,2-1|H 2.4675 0.7249,2-1|H 3.3335 -0.7249,3-1|H 4.1306 -0.7249,3-1|H 1.69 0.2869,4-1|H 1.4631 -0.56,4-1|H 2.31 -0.7869,4-1',
  '1-chlorovinylamine|C2H4ClN|21414112|3d|8|7|Cl -1.5615 0.3021 0|N 0.4181 -1.3243 0|C 0.138 0.0027 1.0E-4,0-1,1-1|C 1.0054 1.0195 0,2-2|H 1.3791 -1.642 1.0E-4,1-1|H -0.3421 -1.9923 4.0E-4,1-1|H 0.6751 2.0532 -1.0E-4,3-1|H 2.0754 0.8378 -1.0E-4,3-1',
  '1-cyano-1,2-dimethyl-guanidine|C4H8N4|21023741|3d|16|15|N 0.785 -0.5038 -6.0E-4|N -1.1634 0.867 -2.0E-4|N -1.3725 -1.5132 -6.0E-4|N 2.0786 1.6495 2.0E-4|C -0.6659 -0.3309 -5.0E-4,0-1,1-2,2-1|C 1.4764 -1.8218 0.0012,0-1|C -2.6141 0.9956 0.0010,1-1|C 1.4759 0.6577 -4.0E-4,0-1,3-3|H 1.2008 -2.3874 0.8965,5-1|H 2.5639 -1.6906 0.0014,5-1|H 1.2014 -2.3895 -0.893,5-1|H -2.3864 -1.5283 -9.0E-4,2-1|H -0.9163 -2.4177 -0.0017,2-1|H -3.0562 0.5491 0.8977,6-1|H -3.0576 0.5502 -0.8957,6-1|H -2.8765 2.0582 0.0018,6-1',
  '1-cyano-1-(2-hydroxyethyl)urea|C4H7N3O2|21755718|3d|16|15|O -2.4839 0.0374 0.7859|O 1.4993 1.8165 -0.0206|N 0.1617 -0.079 -0.3461|N 2.305 -0.2271 0.5976|N -0.0283 -2.5831 -0.0963|C -0.9335 0.7 -0.9216,2-1|C -1.906 1.1678 0.1457,0-1,5-1|C 1.3276 0.5991 0.0667,1-2,2-1,3-1|C 0.0583 -1.4316 -0.2114,2-1,4-3|H -1.4471 0.0683 -1.6565,5-1|H -0.5239 1.5668 -1.4518,5-1|H -2.7085 1.7599 -0.3049,6-1|H -1.4005 1.7736 0.9046,6-1|H -3.102 0.3747 1.4565,0-1|H 2.2118 -1.232 0.691,3-1|H 3.182 0.1663 0.9236,3-1',
  '1-cyano-1-ethyl-3-imino-urea|C4H6N4O|20535211|3d|15|14|O 1.0173 -1.6643 0.254|N -0.5605 0.0351 0.2375|N 1.6937 0.5103 -0.1613|N -1.0103 2.5009 -0.0559|N 2.8411 0.0362 -0.2606,2-2|C -1.6574 -0.8848 0.5329,1-1|C -2.2731 -1.4329 -0.7433,5-1|C 0.7534 -0.4674 0.118,0-2,1-1,2-1|C -0.8042 1.3669 0.0788,1-1,3-3|H -1.2828 -1.7139 1.1434,5-1|H -2.4141 -0.3563 1.1246,5-1|H -2.6757 -0.6263 -1.365,6-1|H -1.5307 -1.9742 -1.339,6-1|H -3.0898 -2.1215 -0.5063,6-1|H 3.5322 0.7658 -0.4675,4-1',
  '1-cyano-1-ethyl-guanidine|C4H8N4|21650811|3d|16|15|N -0.0315 0.2309 -0.223|N -1.1706 -1.8681 -0.1411|N 1.1289 -1.8037 0.3185|N 2.1804 1.3872 0.0549|C -1.2643 0.9796 -0.5854,0-1|C -2.023 1.4288 0.6464,4-1|C 0.0194 -1.2024 0.0021,0-1,1-1,2-2|C 1.1607 0.8478 -0.0723,0-1,3-3|H -0.9806 1.8655 -1.168,4-1|H -1.9038 0.3873 -1.2478,4-1|H -2.3393 0.5726 1.2506,5-1|H -1.4018 2.0711 1.2794,5-1|H -2.9158 1.9932 0.3602,5-1|H -1.2178 -2.873 -0.0089,1-1|H -2.0531 -1.3989 -0.3011,1-1|H 0.9399 -2.8058 0.4301,2-1',
  '1-cyano-1-hydroxy-2-methyl-guanidine|C3H6N4O|21434344|3d|14|13|O 1.3049 -1.7519 0.0752|N 0.7364 -0.4563 0.2494,0-1|N -1.2036 0.8861 0.1898|N -1.3191 -1.4564 -0.3021|N 2.2525 1.4776 -0.219|C -0.6784 -0.2876 0.0365,1-1,2-2,3-1|C -2.6394 1.0064 -0.0268,2-1|C 1.5468 0.5821 -0.0030,1-1,4-3|H -3.205 0.3934 0.6827,6-1|H -2.9146 0.7395 -1.0525,6-1|H -2.9364 2.0479 0.131,6-1|H -2.3171 -1.4955 -0.476,3-1|H -0.803 -2.3237 -0.4025,3-1|H 1.0494 -2.1836 0.9085,0-1',
  '1-cyano-1-methyl-guanidine|C3H6N4|20477875|3d|13|12|N 0.1494 0.5355 -3.0E-4|N -2.2089 0.1499 -3.0E-4|N -0.7557 -1.6917 4.0E-4|N 2.4146 -0.5488 0|C -0.0090 2.0142 4.0E-4,0-1|C -0.9557 -0.4061 0,0-1,1-1,2-2|C 1.3652 -0.0529 -2.0E-4,0-1,3-3|H -0.5544 2.3319 -0.8934,4-1|H 0.9676 2.5102 3.0E-4,4-1|H -0.5538 2.331 0.895,4-1|H -3.0378 -0.435 -3.0E-4,1-1|H -2.3616 1.1515 -0.0012,1-1|H -1.6654 -2.166 5.0E-4,2-1',
  '1-cyano-1-methyl-urea|C3H5N3O|12295259|3d|12|11|O -2.1721 0.1004 0|N 0.1358 0.5023 0|N -0.7386 -1.6752 0|N 2.4447 -0.5167 0|C -0.0408 1.9536 0,1-1|C -1.0123 -0.317 0,0-2,1-1,2-1|C 1.3834 -0.0474 0,1-1,3-3|H -1.0962 2.2374 -4.0E-4,4-1|H 0.4389 2.3651 -0.8933,4-1|H 0.4382 2.3648 0.894,4-1|H 0.1958 -2.0677 0,2-1|H -1.499 -2.3477 0,2-1',
  '1-cyano-1-methylol-guanidine|C3H6N4O|110056|3d|14|13|O 1.7168 -1.6255 -0.5463|N -0.1176 -0.2905 0.1472|N 1.7432 1.2698 0.1531|N -0.4471 2.0372 -0.1971|N -2.5998 -0.5784 -0.0916|C 0.767 -1.4408 0.4925,0-1,1-1|C 0.3902 1.0678 0.0246,1-1,2-1,3-2|C -1.4527 -0.4396 0.0175,1-1,4-3|H 0.1814 -2.3606 0.5975,5-1|H 1.2868 -1.2431 1.4356,5-1|H 2.3912 0.5048 0.3025,2-1|H 2.1423 2.1994 0.0781,2-1|H 2.2817 -2.373 -0.2863,0-1|H 0.076 2.9179 -0.2534,3-1',
  '1-cyano-2,3-dimethyl-guanidine|C4H8N4|94424|3d|16|15|N 1.6625 -0.5345 0.2171|N -0.7218 -0.8604 0.1237|N 0.2504 1.3245 -0.0438|N -3.0391 0.06 -0.0926|C 0.4085 0.0433 0.0929,0-1,1-1,2-2|C 1.9888 -1.868 -0.2346,0-1|C 1.4135 2.1969 -0.0699,2-1|C -1.9627 -0.3619 0.0073,1-1,3-3|H 2.4685 0.0679 0.3551,0-1|H 1.6347 -2.0324 -1.2569,5-1|H 1.5497 -2.6209 0.4264,5-1|H 3.0742 -2.0068 -0.2251,5-1|H -0.5441 -1.8496 0.2603,1-1|H 2.0971 1.9383 -0.8853,6-1|H 1.9462 2.1843 0.8865,6-1|H 1.0807 3.2255 -0.2422,6-1',
  '1-cyano-2,3-dimethyl-isourea|C4H7N3O|2784771|3d|15|14|O -1.6304 -0.5687 0.2267|N -0.3144 1.3135 -0.0482|N 0.7249 -0.8507 0.1406|N 2.9945 0.1756 -0.0994|C -0.4055 0.0345 0.0985,0-1,1-2,2-1|C -1.7737 -1.9133 -0.2548,0-1|C -1.5353 2.1042 -0.0751,1-1|C 1.9397 -0.2951 0.0118,2-1,3-3|H -1.4869 -2.6183 0.5303,5-1|H -1.1938 -2.0784 -1.1683,5-1|H -2.8299 -2.0705 -0.4905,5-1|H 0.5891 -1.8395 0.3173,2-1|H -2.0898 2.0129 0.8645,6-1|H -2.1794 1.8142 -0.9117,6-1|H -1.2771 3.1595 -0.2063,6-1',
  '1-cyano-2-(2-hydroxyethyl)guanidine|C4H8N4O|370389|3d|17|16|O 2.6455 -1.3784 -0.6123|N 0.3884 0.1317 0.1443|N -1.9379 0.4952 -0.1085|N -0.516 2.329 -0.1887|N -2.3188 -1.9663 0.1307|C 1.7347 0.6856 0.2028,1-1|C 2.7247 -0.4376 0.4506,0-1,5-1|C -0.5835 0.9662 -0.0392,1-2,2-1,3-1|C -2.1371 -0.8255 0.0203,2-1,4-3|H 1.9776 1.1688 -0.7514,5-1|H 1.8221 1.4206 1.0111,5-1|H 2.5132 -0.9594 1.3896,6-1|H 3.7468 -0.0501 0.4905,6-1|H -2.6828 1.1688 -0.2523,2-1|H -1.3543 2.8826 -0.3279,3-1|H 0.364 2.832 -0.168,3-1|H 1.7304 -1.7062 -0.6439,0-1',
  '1-cyano-2-(2-ketoethyl)guanidine|C4H6N4O|20081484|3d|15|14|O 2.491 -1.5443 0.0108|N 0.4145 0.1708 -0.0075|N -1.9335 0.4777 0.0050|N -0.5714 2.3581 0.0065|N -2.2289 -2.007 -0.0042|C 1.7462 0.762 -0.0119,1-1|C -0.5907 0.9856 8.0E-4,1-2,2-1,3-1|C 2.7599 -0.3475 5.0E-4,0-2,5-1|C -2.0869 -0.8552 0,2-1,4-3|H 1.9176 1.3734 0.8803,5-1|H 1.9179 1.3558 -0.9157,5-1|H -2.7051 1.1364 0.0116,2-1|H 3.8125 -0.0152 -0.0014,7-1|H 0.2943 2.8856 0.0036,3-1|H -1.4325 2.8942 0.0129,3-1',
  '1-cyano-2-ethyl-guanidine|C4H8N4|351600|3d|16|15|N 0.6814 -0.244 -0.0033|N -1.4583 0.7705 0.0046|N 0.4163 2.1406 8.0E-4|N -2.5038 -1.5028 -0.0026|C 2.1304 -0.0912 -0.0080,0-1|C 2.7727 -1.4632 0.0074,4-1|C -0.0243 0.8406 4.0E-4,0-2,1-1,2-1|C -2.0143 -0.4506 7.0E-4,1-1,3-3|H 2.4602 0.4438 -0.9062,4-1|H 2.4653 0.4644 0.8758,4-1|H 3.8635 -1.377 0.0040,5-1|H 2.4748 -2.0246 0.8992,5-1|H 2.471 -2.0462 -0.8691,5-1|H -1.9898 1.6347 0.0081,1-1|H -0.2384 2.9154 0.0039,2-1|H 1.4021 2.3771 -0.0030,2-1',
  '1-cyano-2-methyl-guanidine|C3H6N4|15356|3d|13|12|N -0.7441 0.9433 0.0018|N 0.802 -0.8503 0.0014|N 1.5245 1.4376 -0.0017|N -2.6201 -0.7125 -0.0014|C 0.5955 0.4271 5.0E-4,0-1,1-2,2-1|C 2.1889 -1.2969 -6.0E-4,1-1|C -1.7467 0.0516 0,0-1,3-3|H -0.8805 1.9486 0.0018,0-1|H 2.2099 -2.3912 2.0E-4,5-1|H 2.7208 -0.9584 0.8948,5-1|H 2.7179 -0.9597 -0.898,5-1|H 1.2397 2.4112 -0.0025,2-1|H 2.5216 1.2542 -0.0031,2-1',
  '1-cyano-3-ethyl-urea|C4H7N3O|11658289|3d|15|14|O -0.2833 1.1702 2.0E-4|N -1.1694 -0.9777 2.0E-4|N 1.1137 -0.679 -1.0E-4|N 3.4063 0.3478 2.0E-4|C -2.563 -0.5979 2.0E-4,1-1|C -2.7202 0.9133 -2.0E-4,4-1|C -0.1312 -0.0509 -1.0E-4,0-2,1-1,2-1|C 2.3472 -0.1258 -3.0E-4,2-1,3-3|H -3.0276 -1.0393 -0.8868,4-1|H -3.0276 -1.0388 0.8873,4-1|H -0.9424 -1.9672 1.0E-4,1-1|H -2.3336 1.3854 0.9088,5-1|H -2.3332 1.385 -0.9095,5-1|H -3.795 1.1371 -5.0E-4,5-1|H 1.1166 -1.6953 -2.0E-4,2-1',
  '1-cyano-3-methyl-urea|C3H5N3O|23109001|3d|12|11|O -0.5039 1.3744 0|N -1.6517 -0.6458 2.0E-4|N 0.6507 -0.6349 0|N 3.0538 0.0971 3.0E-4|C -2.9869 -0.0946 0,1-1|C -0.5058 0.1439 -2.0E-4,0-2,1-1,2-1|C 1.9438 -0.2403 -3.0E-4,2-1,3-3|H -1.5498 -1.655 0.0405,1-1|H -3.348 -0.0722 1.0312,4-1|H -3.6287 -0.7454 -0.5985,4-1|H -2.9905 0.9171 -0.4131,4-1|H 0.5266 -1.6436 -0.0011,2-1',
  '1-cyano-N\'-(ethylamino)formamidine|C4H8N4|23400436|3d|16|15|N 0.8738 -0.1264 0.062|N -0.1178 -1.043 0.0368,0-1|N -2.5579 -1.0723 -0.0314|N -1.1535 2.065 -0.0058|C 2.2224 -0.6555 -0.049,0-1|C 3.2542 0.4589 -0.0097,4-1|C -1.3028 -0.533 2.0E-4,1-2,2-1|C -1.2185 0.9063 -0.0031,3-3,6-1|H 2.4199 -1.3582 0.769,4-1|H 2.3281 -1.2059 -0.9908,4-1|H 3.1014 1.1679 -0.8304,5-1|H 3.2051 1.0118 0.9345,5-1|H 4.2627 0.044 -0.1054,5-1|H 0.8265 0.4091 0.9319,0-1|H -3.3932 -0.4964 -0.0574,2-1|H -2.6935 -2.0775 -0.0298,2-1',
  '1-cyano-N\'-hydroxy-formamidine|C2H3N3O|21589405|3d|9|8|O -0.4376 -1.7325 0.0013|N 1.5578 1.2342 0.0015|N 0.8049 -1.0814 -7.0E-4,0-1|N -1.8582 0.8305 3.0E-4|C 0.6657 0.2013 -0.0018,1-1,2-2|C -0.7325 0.5479 -6.0E-4,3-3,4-1|H 1.2611 2.2048 0.0018,1-1|H 2.5572 1.0603 0.0032,1-1|H -0.1672 -2.6663 0.0020,0-1',
  '1-cyano-N\'-methoxy-formamidine|C3H5N3O|20135703|3d|12|11|O -1.7893 -0.2305 0|N -0.5698 0.4622 0,0-1|N 0.4427 -1.7471 0|N 2.6855 0.8645 0|C 0.4037 -0.3832 -1.0E-4,1-2,2-1|C -2.8393 0.7248 0,0-1|C 1.6664 0.3092 0,3-3,4-1|H -3.7933 0.1909 -2.0E-4,5-1|H -2.7859 1.3494 -0.8972,5-1|H -2.7861 1.3488 0.8976,5-1|H 1.3167 -2.2629 6.0E-4,2-1|H -0.4123 -2.2931 8.0E-4,2-1',
  '1-cyano-N\'-methyl-formamidine|C3H5N3|23497716|3d|11|10|N -0.674 1.1461 1.0E-4|N -1.6905 -1.0663 0|N 1.7448 -1.0559 1.0E-4|C -0.6896 -0.1376 0,0-2,1-1|C 0.6498 1.7583 0,0-1|C 0.6596 -0.6447 -1.0E-4,2-3,3-1|H 1.2252 1.561 -0.913,4-1|H 1.2253 1.5611 0.9128,4-1|H 0.4978 2.8452 -1.0E-4,4-1|H -1.5028 -2.0637 -1.0E-4,1-1|H -2.6645 -0.7829 0,1-1',
  '1-cyano-N,N-dimethyl-formamide|C4H6N2O|123364|3d|13|12|O 0.1124 -1.7763 1.0E-4|N -0.9803 0.2808 2.0E-4|N 2.5122 0.5445 -2.0E-4|C -0.9303 1.7404 1.0E-4,1-1|C -2.3131 -0.3066 -3.0E-4,1-1|C 0.1444 -0.5491 1.0E-4,0-2,1-1|C 1.4548 0.0662 1.0E-4,2-3,5-1|H -1.4469 2.1065 0.8924,3-1|H -1.4452 2.1064 -0.8932,3-1|H 0.089 2.1284 0.0011,3-1|H -2.846 0.03 -0.8943,4-1|H -2.8467 0.0301 0.8932,4-1|H -2.2743 -1.3987 -3.0E-4,4-1',
  '1-cyano-N-methyl-formamide|C3H4N2O|12492972|3d|10|9|O -0.2834 1.5085 4.0E-4|N -0.9903 -0.7101 -0.0012|N 2.4239 -0.4961 0.0010|C -2.4148 -0.4674 0.0014,1-1|C -0.055 0.3053 -0.0014,0-2,1-1|C 1.3195 -0.1402 -2.0E-4,2-3,4-1|H -0.6772 -1.6766 7.0E-4,1-1|H -2.6382 0.6014 -0.033,3-1|H -2.8331 -0.9045 0.9113,3-1|H -2.8469 -0.9652 -0.8701,3-1',
  '1-cyano-N-methylene-formamide|C3H2N2O|21343116|3d|8|7|O -0.3343 -1.4784 2.0E-4|N -1.0137 0.7511 2.0E-4|N 2.4114 0.4432 1.0E-4|C -0.0959 -0.2757 -3.0E-4,0-2,1-1|C -2.2634 0.4365 0,1-2|C 1.2959 0.1233 -1.0E-4,2-3,3-1|H -3.0223 1.2346 3.0E-4,4-1|H -2.6395 -0.6004 -5.0E-4,4-1',
  '1-diazenyl-1,3-dimethyl-urea|C3H8N4O|21125669|3d|16|15|O -1.2369 1.5263 2.0E-4|N 0.7304 0.2829 1.0E-4|N -1.3583 -0.7782 0|N 1.2385 -0.9945 1.0E-4,1-1|N 2.4819 -1.0489 0,3-2|C -0.6684 0.4321 2.0E-4,0-2,1-1,2-1|C 1.6125 1.4443 -3.0E-4,1-1|C -2.7999 -0.864 -2.0E-4,2-1|H -0.8227 -1.6397 0.0436,2-1|H 2.2376 1.4208 0.8972,6-1|H 1.0383 2.3746 -3.0E-4,6-1|H 2.2373 1.4204 -0.8981,6-1|H -3.1486 -0.8091 1.034,7-1|H -3.091 -1.8212 -0.4385,7-1|H -3.2301 -0.0408 -0.5762,7-1|H 2.8151 -2.0192 1.0E-4,4-1',
  '1-diazenyl-2-(dihydroxyamino)ethenol|C2H5N3O3|42590629|3d|13|12|O 1.7969 1.2549 0.0032|O 2.7597 -0.9147 -0.0191|O -0.8126 1.3396 -0.0076|N 1.6375 -0.1145 0.0133,0-1,1-1|N -1.9677 -0.7625 0.0028|N -3.0149 -0.0897 -0.0071,4-2|C 0.3958 -0.6651 0.0123,3-1|C -0.7946 -0.048 0.0022,2-1,4-1,6-2|H 0.4329 -1.7512 0.0178,6-1|H 2.565 1.3674 0.5883,0-1|H 3.2431 -0.5447 -0.7771,1-1|H -1.7522 1.5923 -0.0132,2-1|H -3.8472 -0.6898 -0.0059,5-1',
  '1-diazenylethylamine|C2H7N3|21052244|3d|12|11|N 0.9119 1.333 0.1071|N -0.8491 -0.3411 0.4081|N -1.875 0.0166 -0.202,1-2|C 0.3839 0.0324 -0.304,0-1,1-1|C 1.4282 -1.0409 -0.0092,3-1|H 0.2138 0.0528 -1.3882,3-1|H 1.6395 -1.1135 1.0641,4-1|H 1.0728 -2.0235 -0.3392,4-1|H 2.3691 -0.8324 -0.5301,4-1|H 0.1973 2.0436 -0.0448,0-1|H 1.0931 1.3232 1.1101,0-1|H -2.7255 -0.2505 0.306,2-1',
  '1-diazo-2-ethoxy-ethane|C4H8N2O|20344261|3d|15|14|O -1.0672 -0.0538 -0.2756|N 2.2733 0.0994 -0.1047|N 3.1922 0.679 0.2419,1-2|C -2.2542 -0.0778 0.5103,0-1|C 0.0236 -0.6462 0.4024,0-1|C -3.3768 0.5692 -0.2723,3-1|C 1.2091 -0.5698 -0.502,1-2,4-1|H -2.5181 -1.1143 0.7484,3-1|H -2.09 0.4715 1.4441,3-1|H 0.2219 -0.1237 1.3442,4-1|H -0.1866 -1.7029 0.5976,4-1|H -3.122 1.6027 -0.5293,5-1|H -3.5447 0.039 -1.2156,5-1|H -4.3065 0.5678 0.3037,5-1|H 1.1895 -1.0751 -1.4779,6-1',
  '1-diazo-2-methyl-propane|C4H8N2|12511037|3d|14|13|N -1.5007 1.0E-4 0.1184|N -2.5511 0 -0.3257,0-2|C 0.895 -1.0E-4 -0.3031|C 1.7208 1.2572 -0.0591,2-1|C 1.7206 -1.2573 -0.059,2-1|C -0.2845 0 0.6285,0-2,2-1|H 0.5405 -1.0E-4 -1.3406,2-1|H 2.0903 1.3006 0.9717,3-1|H 2.5832 1.2944 -0.7325,3-1|H 1.1183 2.1563 -0.2293,3-1|H 2.583 -1.2946 -0.7325,4-1|H 2.09 -1.3006 0.9717,4-1|H 1.1179 -2.1563 -0.2292,4-1|H -0.1297 1.0E-4 1.7174,5-1',
  '1-diazo-3-(ketomethylene)urea|C2N4O2|11815312|3d|8|7|O -0.0303 1.1789 2.0E-4|O 3.2099 0.4167 -1.0E-4|N -1.154 -0.8281 1.0E-4|N 1.1856 -0.777 1.0E-4|N -2.2189 -0.1815 -1.0E-4,2-2|N -3.1868 0.4229 -1.0E-4,4-2|C -6.0E-4 -0.0535 -1.0E-4,0-2,2-1,3-1|C 2.1951 -0.1783 0,1-2,3-2',
  '1-diazobuta-1,3-diene|C4H4N2|17786054|3d|10|9|N -1.8197 0.0203 0|N -2.9271 0.2913 0,0-2|C 1.6905 0.4197 0|C 0.6606 -0.5883 0,2-1|C 2.9973 0.1342 0,2-2|C -0.6016 -0.2771 0,0-2,3-2|H 1.3828 1.4623 1.0E-4,2-1|H 0.9508 -1.634 0,3-1|H 3.7313 0.933 -1.0E-4,4-1|H 3.3632 -0.8873 -1.0E-4,4-1',
  '1-diazobutane|C4H8N2|164728|3d|14|13|N 1.5351 -0.0225 -0.1147|N 2.4637 -0.5735 0.2523,0-2|C -1.9497 0.2894 0.0073|C -0.631 0.9221 0.4422,2-1|C -1.8786 -1.23 -0.0504,2-1|C 0.4604 0.6145 -0.5366,0-2,3-1|H -2.2394 0.6688 -0.98,2-1|H -2.7363 0.5857 0.7107,2-1|H -0.7462 2.0109 0.4749,3-1|H -0.3524 0.5803 1.445,3-1|H -1.1738 -1.5725 -0.8143,4-1|H -2.8622 -1.642 -0.2979,4-1|H -1.5713 -1.6452 0.9148,4-1|H 0.3647 0.9312 -1.5849,5-1',
  '1-diazoethanol|C2H4N2O|19980778|3d|9|8|O -1.1166 -1.2127 3.0E-4|N 0.8613 0.0148 -2.0E-4|N 2.0006 0.0664 3.0E-4,1-2|C -1.2913 1.1776 3.0E-4|C -0.4539 -0.0461 -7.0E-4,0-1,1-2,3-1|H -1.9244 1.1887 -0.8912,3-1|H -1.9217 1.1891 0.8936,3-1|H -0.6665 2.0752 -9.0E-4,3-1|H -2.084 -1.1061 6.0E-4,0-1',
  '1-diazopropan-1-ol|C3H6N2O|19980768|3d|12|11|O -0.1431 1.7029 -0.2181|N 1.1648 -0.2085 0.0085|N 2.1631 -0.7491 -0.0996,1-2|C -1.198 -0.2767 0.6561|C -1.999 -0.8856 -0.4797,3-1|C 0.0123 0.417 0.1328,0-1,1-2,3-1|H -0.8892 -1.0612 1.356,3-1|H -1.8087 0.4394 1.2164,3-1|H -2.326 -0.1159 -1.1867,4-1|H -1.4016 -1.6155 -1.0361,4-1|H -2.8867 -1.394 -0.0912,4-1|H 0.6753 2.105 -0.5586,0-1',
  '1-diazopropan-2-ol|C3H6N2O|20132431|3d|12|11|O -1.7066 1.1841 -0.0597|N 1.5108 -0.0086 0.116|N 2.5616 -0.0126 -0.3271,1-2|C -0.9063 0.0419 -0.2849,0-1|C -1.7528 -1.201 -0.0682,3-1|C 0.2932 -0.0038 0.6239,1-2,3-1|H -0.5611 0.0734 -1.3248,3-1|H -2.1528 -1.2296 0.9518,4-1|H -1.1714 -2.114 -0.232,4-1|H -2.6129 -1.2068 -0.7462,4-1|H 0.1455 -0.0309 1.7138,5-1|H -2.4256 1.1767 -0.7144,0-1',
  '1-diazopropane|C3H6N2|12224242|3d|11|10|N 1.1835 -0.0644 0.0971|N 2.2122 0.3917 -0.0881,0-2|C -1.1456 -0.1869 -0.5747|C -2.2431 0.4496 0.2569,2-1|C -0.0071 -0.5901 0.3087,0-2,2-1|H -0.8043 0.5076 -1.3491,2-1|H -1.528 -1.089 -1.0631,2-1|H -2.6052 -0.2402 1.0266,3-1|H -3.0893 0.7304 -0.3774,3-1|H -1.8787 1.35 0.763,3-1|H -0.1667 -1.3233 1.1122,4-1',
  '1-dimethylphosphinoethane-1,1-diol|C4H11O2P|19864132|3d|18|17|P -1.0027 0.0212 0.7548|O 0.8111 0.1606 -1.4171|O 1.4229 -1.273 0.3076|C 0.7461 -0.0425 4.0E-4,0-1,1-1,2-1|C 1.5585 1.1015 0.6302,3-1|C -1.7942 -1.3906 -0.1072,0-1|C -1.7416 1.4227 -0.1687,0-1|H 1.6096 1.009 1.7214,4-1|H 1.1488 2.0855 0.3764,4-1|H 2.5944 1.0923 0.2683,4-1|H -1.3635 -2.3365 0.2339,5-1|H -1.6634 -1.328 -1.1914,5-1|H -2.8672 -1.4132 0.1054,5-1|H -1.2758 2.3681 0.1232,6-1|H -2.8106 1.4964 0.0532,6-1|H -1.6309 1.306 -1.2504,6-1|H 1.6698 0.5568 -1.6399,1-1|H 2.3732 -1.0923 0.3971,2-1',
  '1-dimethylphosphinoethanone|C4H9OP|538815|3d|15|14|P -0.8465 0.0083 0.6775|O 1.36 1.2567 -0.0122|C 0.889 0.1316 0.0963,0-1,1-2|C -1.3882 -1.5315 -0.1564,0-1|C -1.6715 1.2524 -0.3877,0-1|C 1.6572 -1.1174 -0.2175,2-1|H -0.9022 -2.4078 0.2822,3-1|H -1.1713 -1.5146 -1.2286,3-1|H -2.4683 -1.6609 -0.0367,3-1|H -1.3631 2.2636 -0.1062,4-1|H -2.7579 1.1893 -0.2759,4-1|H -1.4282 1.1032 -1.444,4-1|H 1.3264 -1.5336 -1.1721,5-1|H 2.7212 -0.8735 -0.2941,5-1|H 1.5391 -1.8534 0.582,5-1',
  '1-dimethylphosphorylethane|C4H11OP|357576|3d|17|16|P 0.4594 0 -0.1176|O 0.5017 -1.0E-4 -1.6183,0-2|C -1.0445 0.695 0.5353,0-1|C 1.7835 0.9385 0.6151,0-1|C 0.5802 -1.6334 0.5813,0-1|C -2.2803 0 0.0041,2-1|H -1.0338 0.6372 1.629,2-1|H -1.0876 1.7569 0.2705,2-1|H 1.7201 0.9157 1.7068,3-1|H 2.7534 0.5282 0.3203,3-1|H 1.7388 1.9822 0.2916,3-1|H 0.4908 -1.5998 1.6709,4-1|H -0.2059 -2.2858 0.192,4-1|H 1.5462 -2.0823 0.3329,4-1|H -3.185 0.4745 0.3957,5-1|H -2.3131 0.0456 -1.0887,5-1|H -2.2949 -1.054 0.2953,5-1',
  '1-dimethylphosphorylethanol|C4H11O2P|15041128|3d|18|17|P 0.6781 0.0246 -0.119|O -1.5064 -1.2743 -0.0119|O 0.7821 -0.1289 -1.6093,0-2|C -0.9997 -0.0439 0.49,0-1,1-1|C 1.3566 1.5675 0.4657,0-1|C 1.5791 -1.2338 0.7674,0-1|C -1.8899 1.0888 0.0171,3-1|H -1.0083 -0.0936 1.5829,3-1|H 1.2246 1.6657 1.5469,4-1|H 2.4265 1.6204 0.2452,4-1|H 0.8674 2.4162 -0.0199,4-1|H 1.4841 -1.0926 1.8478,5-1|H 1.1994 -2.2282 0.5169,5-1|H 2.6412 -1.1969 0.5092,5-1|H -2.9259 0.9231 0.3299,6-1|H -1.5509 2.0495 0.4139,6-1|H -1.8899 1.153 -1.0762,6-1|H -1.496 -1.2259 -0.9832,1-1',
  '1-dimethylphosphorylethanone|C4H9O2P|12467205|3d|16|15|P 0.7415 0.1723 0.0112|O 1.1966 1.5932 0.1415,0-2|O -1.4208 -1.2506 -0.0119|C 1.179 -0.6215 -1.5123,0-1|C 1.2127 -0.8948 1.3462,0-1|C -1.0068 -0.0986 0.0046,0-1,2-2|C -1.9022 1.1 0.0208,5-1|H 2.2655 -0.6187 -1.6398,3-1|H 0.8449 -1.6628 -1.54,3-1|H 0.7384 -0.0972 -2.3654,3-1|H 0.7798 -0.5523 2.2907,4-1|H 0.8954 -1.928 1.1772,4-1|H 2.3011 -0.8985 1.4571,4-1|H -1.6832 1.7269 -0.8466,6-1|H -2.9473 0.7828 -0.0228,6-1|H -1.7361 1.663 0.942,6-1',
  '1-dimethylphosphorylethylene|C4H9OP|12943870|3d|15|14|P 0.4045 -0.0099 0.1324|O 0.6094 -0.1549 1.6164,0-2|C 1.1582 -1.3778 -0.7513,0-1|C 1.288 1.42 -0.4962,0-1|C -1.1657 0.1298 -0.6021,0-1|C -2.2944 -0.0072 0.1008,4-2|H 2.2093 -1.4771 -0.4651,2-1|H 0.6463 -2.3142 -0.5116,2-1|H 1.1122 -1.2231 -1.8332,2-1|H 1.2403 1.4666 -1.5881,3-1|H 0.8604 2.3409 -0.0895,3-1|H 2.3406 1.3705 -0.2027,3-1|H -1.2528 0.3328 -1.6658,4-1|H -3.2602 0.0841 -0.3837,5-1|H -2.273 -0.2119 1.165,5-1',
  '1-dimethylphosphoryloxyethane|C4H11O2P|4188716|3d|18|17|P -0.9624 -0.0181 -0.1255|O 0.601 -0.1049 -0.529,0-1|O -1.8803 -0.1663 -1.3056,0-2|C -1.2087 -1.2836 1.1031,0-1|C -1.1536 1.546 0.7045,0-1|C 1.6322 0.0857 0.4214,1-1|C 2.9718 -0.0589 -0.269,5-1|H -2.2583 -1.3101 1.4101,3-1|H -0.9455 -2.2655 0.7004,3-1|H -0.606 -1.1023 1.9968,3-1|H -0.8402 2.3674 0.0544,4-1|H -2.2032 1.7026 0.9701,4-1|H -0.5697 1.5895 1.6276,4-1|H 1.554 1.0851 0.8574,5-1|H 1.5439 -0.6586 1.2172,5-1|H 3.7936 0.0838 0.4383,6-1|H 3.0658 -1.0503 -0.7244,6-1|H 3.0701 0.6732 -1.0773,6-1',
  '1-dimethylphosphoryloxyethylene|C4H9O2P|21614121|3d|16|15|P 0.9214 0.0111 -0.1163|O -0.5804 -0.4069 0.3143,0-1|O 1.1262 0.1666 -1.5951,0-2|C 1.2594 1.4828 0.8277,0-1|C 1.9141 -1.2783 0.6081,0-1|C -1.6953 0.1746 -0.1879,1-1|C -2.9454 -0.1499 0.1491,5-2|H 0.6052 2.3014 0.5154,3-1|H 1.1024 1.3056 1.8954,3-1|H 2.2963 1.7987 0.6828,3-1|H 1.6754 -2.2451 0.1563,4-1|H 2.9772 -1.077 0.4491,4-1|H 1.7367 -1.349 1.685,4-1|H -1.4803 0.9532 -0.9059,5-1|H -3.7883 0.3654 -0.2972,6-1|H -3.1442 -0.9322 0.873,6-1',
  '1-ethoxy-1-ethyl-hydrazine|C4H12N2O|24974879|3d|19|18|O -0.4843 -0.1559 0.3443|N 0.635 0.525 -0.2951,0-1|N 0.6676 1.9019 0.0903,1-1|C 1.821 -0.145 0.2353,1-1|C -1.6476 0.093 -0.435,0-1|C 1.8373 -1.6156 -0.146,3-1|C -2.829 -0.6034 0.2062,4-1|H 2.7225 0.3241 -0.1789,3-1|H 1.8805 -0.0552 1.3282,3-1|H -1.8625 1.1659 -0.4884,4-1|H -1.5019 -0.2929 -1.4509,4-1|H 1.0209 -2.1736 0.3238,5-1|H 1.763 -1.7448 -1.2312,5-1|H 2.777 -2.0744 0.1796,5-1|H -2.6481 -1.6809 0.2791,6-1|H -2.9852 -0.2373 1.2263,6-1|H -3.7423 -0.4376 -0.3721,6-1|H -0.0628 2.4097 -0.4052,2-1|H 0.4443 1.9777 1.082,2-1',
  '1-ethoxy-1-hydroperoxy-ethane|C4H10O3|126387|3d|17|16|O -0.793 -0.5712 -0.0686|O 1.0927 0.8266 -0.3429|O 2.4776 0.9345 0.0888,1-1|C 0.5642 -0.3252 0.3168,0-1,1-1|C -1.6537 0.5077 0.2722,0-1|C 1.3753 -1.5439 -0.1001,3-1|C -3.0631 0.1715 -0.1663,4-1|H 0.6116 -0.1872 1.4038,3-1|H -1.6313 0.6693 1.3557,4-1|H -1.3304 1.4253 -0.231,4-1|H 2.4102 -1.495 0.2512,5-1|H 0.9226 -2.4614 0.2907,5-1|H 1.4023 -1.6334 -1.1922,5-1|H -3.7542 0.9815 0.0833,6-1|H -3.0994 -0.0038 -1.2466,6-1|H -3.4082 -0.7486 0.317,6-1|H 2.3167 1.6094 0.7702,2-1',
  '1-ethoxy-2-hydroperoxy-ethane|C4H10O3|18934805|3d|17|16|O 1.1713 0.2882 -0.0079|O -2.3794 -0.4869 -0.0062|O -3.503 0.4341 0.0021,1-1|C 0.014 -0.5388 -4.0E-4,0-1|C 2.3634 -0.4847 0.0071,0-1|C -1.2221 0.34 0.0070,1-1,3-1|C 3.5558 0.448 -0.0017,4-1|H 0.0073 -1.186 -0.8858,3-1|H 0.0158 -1.186 0.8851,3-1|H 2.3899 -1.1081 0.9079,4-1|H 2.3958 -1.1332 -0.8755,4-1|H -1.2245 0.9968 -0.8709,5-1|H -1.2296 0.976 0.9,5-1|H 3.5386 1.0875 -0.8905,6-1|H 3.5324 1.1122 0.8685,6-1|H 4.493 -0.1154 0.0095,6-1|H -3.6812 0.3826 -0.9526,2-1',
  '1-ethoxy-2-nitro-ethane|C4H9NO3|19756709|3d|17|16|O -1.0641 -0.1107 0.2341|O 1.4852 1.376 0.5119|O 2.4409 0.0808 -0.9925|N 1.7305 0.2664 0.0099,1-1,2-2|C -0.1869 -1.2108 0.0218,0-1|C 1.1537 -0.9233 0.6635,3-1,4-1|C -2.337 -0.3395 -0.3535,0-1|C -3.2224 0.861 -0.0952,6-1|H -0.6181 -2.1107 0.4755,4-1|H -0.0717 -1.385 -1.0552,4-1|H 1.0546 -0.6876 1.7281,5-1|H 1.8558 -1.7526 0.5378,5-1|H -2.2257 -0.4891 -1.4333,6-1|H -2.7925 -1.2346 0.0846,6-1|H -3.3353 1.0325 0.9804,7-1|H -2.7754 1.7675 -0.5166,7-1|H -4.2131 0.7183 -0.5356,7-1',
  '1-ethoxyethane-1,1-diol|C4H10O3|22099229|3d|17|16|O -0.4778 -0.5506 2.0E-4|O 1.0984 0.7873 -1.1737|O 1.0985 0.7881 1.1732|C 0.8431 0.0121 1.0E-4,0-1,1-1,2-1|C -1.5063 0.4306 -1.0E-4,0-1|C 1.7928 -1.1926 3.0E-4,3-1|C -2.8487 -0.2748 1.0E-4,4-1|H -1.426 1.0612 0.8915,4-1|H -1.426 1.0607 -0.8922,4-1|H 1.6324 -1.8179 0.8857,5-1|H 2.8399 -0.8702 2.0E-4,5-1|H 1.6323 -1.8184 -0.8847,5-1|H -2.9451 -0.9199 -0.8795,6-1|H -2.9452 -0.9193 0.88,6-1|H -3.6695 0.4478 -1.0E-4,6-1|H 1.8294 0.3869 -1.6725,1-1|H 1.8295 0.3881 1.6723,2-1',
  '1-ethoxyethane-1,2-diol|C4H10O3|18003345|3d|17|16|O -0.5082 0.1299 0.2943|O 0.7327 -1.8753 0.1045|O 1.8205 1.5746 -0.1436|C 0.6329 -0.5096 -0.2835,0-1,1-1|C 1.8738 0.2058 0.2334,2-1,3-1|C -1.6992 -0.1175 -0.4407,0-1|C -2.8526 0.5921 0.2357,5-1|H 0.6032 -0.4319 -1.3777,3-1|H 1.9228 0.1536 1.3267,4-1|H 2.7845 -0.2479 -0.1715,4-1|H -1.5877 0.2582 -1.4639,5-1|H -1.8968 -1.1943 -0.4762,5-1|H -2.9723 0.2386 1.2651,6-1|H -2.6644 1.6695 0.2892,6-1|H -3.7874 0.4236 -0.3062,6-1|H 0.2066 -2.3924 -0.5287,1-1|H 2.6245 1.9975 0.2033,2-1',
  '1-ethoxyethanol|C4H10O2|10129898|3d|16|15|O 0.2823 0.4942 -0.0873|O -1.2465 -1.3114 -0.2225|C -0.981 -0.0257 0.3302,0-1,1-1|C 1.3636 -0.3556 0.2725,0-1|C -2.0635 0.9524 -0.1007,2-1|C 2.6452 0.246 -0.1921,3-1|H -0.9868 -0.1171 1.422,2-1|H 1.3824 -0.4812 1.3609,3-1|H 1.2384 -1.3402 -0.1909,3-1|H -1.8951 1.9397 0.3408,4-1|H -2.0608 1.0785 -1.1893,4-1|H -3.0556 0.5908 0.1867,4-1|H 3.4983 -0.3855 0.0724,5-1|H 2.6398 0.3865 -1.2784,5-1|H 2.795 1.2365 0.2509,5-1|H -1.6352 -1.1892 -1.1048,1-1',
  '1-ethoxyethenol|C4H8O2|10855376|3d|14|13|O 0.2871 0.5596 0.0041|O -1.2153 -1.3237 -0.0021|C 1.3051 -0.4353 0.0052,0-1|C 2.6559 0.2537 -0.0053,2-1|C -1.0011 0.0452 -3.0E-4,0-1,1-1|C -2.0317 0.9006 -0.0016,4-2|H 1.224 -1.0574 0.9047,2-1|H 1.2174 -1.0676 -0.8864,2-1|H 3.4679 -0.4788 -0.0047,3-1|H 2.7561 0.892 -0.8894,3-1|H 2.7644 0.9026 0.8701,3-1|H -1.8668 1.9729 3.0E-4,5-1|H -3.0585 0.551 -0.0046,5-1|H -2.1748 -1.4831 -0.0048,1-1',
  '1-ethoxyethylamine|C4H11NO|11228797|3d|17|16|O -0.2886 0.4797 -0.0791|N 1.3047 -1.3208 -0.2338|C 0.9843 -0.0184 0.347,0-1,1-1|C -1.369 -0.3703 0.2844,0-1|C 2.0326 0.9899 -0.1103,2-1|C -2.6639 0.2399 -0.208,3-1|H 0.9978 -0.0801 1.4415,2-1|H -1.2627 -1.3573 -0.1763,3-1|H -1.4001 -0.4833 1.3736,3-1|H 1.8117 1.98 0.3041,4-1|H 2.0277 1.101 -1.201,4-1|H 3.0393 0.7008 0.2088,4-1|H -3.5187 -0.3886 0.0572,5-1|H -2.81 1.2351 0.2249,5-1|H -2.6421 0.3663 -1.2956,5-1|H 2.2656 -1.5718 -0.0031,1-1|H 0.7236 -2.0406 0.1927,1-1',
  '1-ethoxyvinylamine|C4H9NO|12494901|3d|15|14|O 0.2922 0.4806 0.0038|N -1.9552 0.9998 -0.0012|C 1.3514 -0.4693 0.0054,0-1|C 2.674 0.2671 -0.0054,2-1|C -1.0089 0.0116 -1.0E-4,0-1,1-1|C -1.3536 -1.2899 -0.0026,4-2|H 1.298 -1.0919 0.9061,2-1|H 1.2923 -1.1025 -0.8874,2-1|H 3.5128 -0.4347 -0.0046,3-1|H 2.7511 0.9089 -0.8894,3-1|H 2.7591 0.9201 0.8696,3-1|H -1.6558 1.9665 0,1-1|H -2.9402 0.767 -0.0045,1-1|H -0.6324 -2.098 -0.0011,5-1|H -2.3995 -1.5839 -0.0056,5-1',
  '1-ethyl-1,2-dimethyl-hydrazine|C4H12N2|21621538|3d|18|17|N 0.0371 -0.391 0.2701|N 0.7329 0.6206 -0.4896,0-1|C -1.3675 -0.4395 -0.1435,0-1|C -2.0413 0.8896 0.139,2-1|C 0.6914 -1.6705 -3.0E-4,0-1|C 1.9475 0.9908 0.2242,1-1|H -1.4725 -0.6871 -1.2078,2-1|H -1.8897 -1.2168 0.4276,2-1|H -1.9242 1.1831 1.1881,3-1|H -1.6565 1.6977 -0.4916,3-1|H -3.1154 0.8091 -0.0611,3-1|H 1.7129 -1.7069 0.3923,4-1|H 0.7201 -1.9185 -1.0688,4-1|H 0.1554 -2.4795 0.5108,4-1|H 0.9535 0.294 -1.4295,1-1|H 1.7383 1.2711 1.2628,5-1|H 2.3867 1.8687 -0.2611,5-1|H 2.7094 0.2058 0.21,5-1',
  '1-ethyl-1-(methylamino)urea|C4H11N3O|22411622|3d|19|18|O 0.0777 -2.0602 0.4784|N -0.1311 0.207 0.0144|N 0.4592 1.3654 -0.5154,1-1|N 1.819 -0.9786 -0.5202|C -1.4784 0.3266 0.5512,1-1|C -2.5 0.0578 -0.5371,4-1|C 0.5493 -1.0144 0.0258,0-2,1-1,3-1|C 1.2044 2.0965 0.503,2-1|H -1.6082 -0.4004 1.3605,4-1|H -1.6231 1.3259 0.9766,4-1|H -3.5142 0.1341 -0.1328,5-1|H -2.4062 0.7773 -1.3572,5-1|H -2.3763 -0.9455 -0.9583,5-1|H -0.2837 1.9555 -0.8883,2-1|H 2.0123 1.4921 0.9278,7-1|H 0.5531 2.4333 1.3163,7-1|H 1.6607 2.9825 0.0507,7-1|H 2.2048 -0.1281 -0.9158,3-1|H 2.3979 -1.8107 -0.559,3-1',
  '1-ethyl-1-hydroxy-3-methyl-urea|C4H10N2O2|22900661|3d|18|17|O 0.7026 1.7972 -0.0464|O -0.6148 -1.5224 -0.296|N 0.6199 0.4098 -0.2233,0-1|N -1.6666 0.4827 0.1498|C 1.9038 -0.1953 -0.5053,2-1|C 2.6103 -0.6161 0.7668,4-1|C -0.5557 -0.301 -0.1382,1-2,2-1,3-1|C -2.9995 -0.0549 0.2926,3-1|H 1.7475 -1.0808 -1.1312,4-1|H 2.5157 0.5151 -1.0716,4-1|H 2.7932 0.2447 1.4184,5-1|H 2.0116 -1.3389 1.331,5-1|H 3.5741 -1.0788 0.5335,5-1|H -1.5402 1.4875 0.2235,3-1|H -3.474 -0.0636 -0.6918,7-1|H -3.5637 0.5919 0.9683,7-1|H -2.962 -1.0719 0.6908,7-1|H 0.8896 1.8429 0.9067,0-1',
  '1-ethyl-1-hydroxy-3-nitroso-urea|C3H7N3O3|21115925|3d|16|15|O -0.9922 -1.8031 -0.1184|O 0.0463 1.618 -0.3006|O 3.4701 -0.4005 0.2887|N -1.0262 -0.4079 -0.2444,0-1|N 1.272 -0.3111 0.0156|N 2.5385 0.3898 0.1073,2-2,4-1|C -2.3658 0.1031 -0.4403,3-1|C -3.0368 0.4212 0.8799,6-1|C 0.094 0.3905 -0.1878,1-2,3-1,4-1|H -2.3108 1.0198 -1.0378,6-1|H -2.949 -0.633 -1.0039,6-1|H -3.1188 -0.4739 1.5053,7-1|H -2.4679 1.1688 1.4426,7-1|H -4.0443 0.8139 0.7117,7-1|H 1.3023 -1.3204 0.108,4-1|H -1.1223 -1.897 0.8406,0-1',
  '1-ethyl-1-hydroxy-urea|C3H8N2O2|81933|3d|15|14|O -0.2421 -1.7956 0.0332|O 1.0434 1.545 0.1621|N -0.1706 -0.4063 0.1989,0-1|N 2.0788 -0.4214 -0.3562|C -1.438 0.1771 0.5825,2-1|C -2.2493 0.5784 -0.6376,4-1|C 0.9778 0.3228 0.017,1-2,2-1,3-1|H -1.9913 -0.541 1.1972,4-1|H -1.2487 1.0697 1.1889,4-1|H -1.708 1.3077 -1.2493,5-1|H -2.466 -0.2902 -1.2683,5-1|H -3.2003 1.0256 -0.3326,5-1|H -0.5037 -1.849 -0.9018,0-1|H 2.9797 0.0152 -0.5204,3-1|H 2.0207 -1.427 -0.476,3-1',
  '1-ethyl-1-methoxy-urea|C4H10N2O2|18439252|3d|18|17|O 0.1704 1.4264 -0.5159|O -0.9315 -1.8433 0.4867|N 0.1746 0.1206 0.0129,0-1|N -2.0697 -0.1499 -0.5317|C 1.4675 -0.2692 0.5439,2-1|C 2.3013 -0.9248 -0.5402,4-1|C -0.9326 -0.7003 0.0247,1-2,2-1,3-1|C -0.18 2.3404 0.5195,0-1|H 1.9878 0.6035 0.9497,4-1|H 1.3153 -0.9862 1.3578,4-1|H 1.8035 -1.8146 -0.9399,5-1|H 2.4733 -0.2363 -1.3743,5-1|H 3.2741 -1.2284 -0.1415,5-1|H -0.2719 3.3351 0.0741,7-1|H 0.5988 2.3811 1.2866,7-1|H -1.1405 2.0796 0.9746,7-1|H -2.068 0.7826 -0.9306,3-1|H -2.94 -0.6695 -0.5725,3-1',
  '1-ethyl-1-methyl-2-nitro-guanidine|C4H10N4O2|19046690|3d|20|19|O 1.8524 -0.9495 -1.1839|O 2.3599 -0.4284 0.8697|N -0.7658 -0.1981 0.397|N -0.9761 2.0889 -0.1188|N 1.1409 0.9887 -0.3438|N 1.8028 -0.1811 -0.2109,0-1,1-2,4-1|C -1.4787 -1.0583 -0.547,2-1|C -2.9388 -0.655 -0.6209,6-1|C -0.8543 -0.5922 1.8011,2-1|C -0.1422 0.9851 -0.0425,2-1,3-1,4-2|H -1.0278 -0.9814 -1.5432,6-1|H -1.3955 -2.1083 -0.2438,6-1|H -1.8681 -0.4345 2.181,8-1|H -0.1691 0.0034 2.4133,8-1|H -0.5864 -1.646 1.9269,8-1|H -3.4243 -0.7101 0.3585,7-1|H -3.0561 0.3652 -0.9984,7-1|H -3.478 -1.3231 -1.3003,7-1|H -0.6246 2.9894 -0.4251,3-1|H -1.9467 2.0369 0.1697,3-1',
  '1-ethyl-1-methyl-guanidine|C4H11N3|19456|3d|18|17|N 0.2036 0.4137 -0.2122|N -2.0881 0.446 0.3552|N -1.1206 -1.5905 -0.153|C 1.461 -0.232 -0.5851,0-1|C 2.2724 -0.6049 0.644,3-1|C 0.2607 1.8634 -0.0346,0-1|C -0.989 -0.2957 -0.0142,0-1,1-1,2-2|H 1.2629 -1.1325 -1.1781,3-1|H 2.0527 0.4263 -1.2326,3-1|H 3.2071 -1.0922 0.3501,4-1|H 2.5208 0.2818 1.2364,4-1|H 1.7159 -1.2927 1.289,4-1|H 1.2683 2.2567 -0.2092,5-1|H -0.0149 2.138 0.9891,5-1|H -0.4091 2.3647 -0.7412,5-1|H -2.0653 1.4511 0.4762,1-1|H -2.9842 -0.0016 0.517,1-1|H -2.0925 -1.8465 0.0519,2-1',
  '1-ethyl-1-methyl-hydrazine|C3H10N2|12754268|3d|15|14|N 0.4632 0.0016 0.3378|N 0.4888 -1.3494 -0.1482,0-1|C -0.6813 0.6798 -0.2662,0-1|C -1.9857 0.0064 0.1072,2-1|C 1.715 0.6616 -0.0306,0-1|H -0.7184 1.7141 0.0983,2-1|H -0.5974 0.7289 -1.3603,2-1|H -2.0878 -0.9888 -0.3376,3-1|H -2.0903 -0.0877 1.1938,3-1|H -2.8286 0.6068 -0.2523,3-1|H 1.7257 1.6921 0.3421,4-1|H 1.876 0.6893 -1.1152,4-1|H 2.5706 0.1539 0.4302,4-1|H 0.6905 -1.3638 -1.1477,1-1|H 1.2437 -1.8605 0.3072,1-1',
  '1-ethyl-1-methyl-urea|C4H10N2O|3032104|3d|17|16|O -2.0849 0.3034 -0.3364|N 0.1763 0.4681 0.1891|N -0.9563 -1.5971 0.1862|C 1.4113 -0.2055 0.5815,1-1|C 2.2096 -0.649 -0.627,3-1|C 0.267 1.9112 0.0117,1-1|C -1.0229 -0.2311 -0.0051,0-2,1-1,2-1|H 2.0095 0.4974 1.1742,3-1|H 1.2106 -1.0498 1.2465,3-1|H 1.6426 -1.354 -1.2434,4-1|H 2.479 0.2026 -1.2603,4-1|H 3.1348 -1.1411 -0.3114,4-1|H 1.0223 2.1339 -0.7469,5-1|H 0.5522 2.368 0.9637,5-1|H -0.6914 2.3284 -0.3078,5-1|H -0.1031 -2.1187 0.3409,2-1|H -1.7929 -2.1618 0.0778,2-1',
  '1-ethyl-1-nitro-guanidine|C3H8N4O2|21618823|3d|17|16|O 0.6312 -1.9582 0.3018|O 2.2145 -0.5427 -0.2338|N 0.0527 0.156 -0.2395|N 1.0289 -0.8367 -0.0392,0-1,1-2,2-1|N -2.1826 0.8966 -0.1703|N -1.7762 -1.3508 0.2136|C 0.5268 1.5118 -0.5314,2-1|C 0.8087 2.2822 0.7474,6-1|C -1.304 -0.1582 -0.0486,2-1,4-1,5-2|H 1.4379 1.4887 -1.1431,6-1|H -0.1825 2.0616 -1.1595,6-1|H -0.0901 2.3698 1.3661,7-1|H 1.5795 1.7889 1.3484,7-1|H 1.1584 3.2922 0.5119,7-1|H -3.1809 0.7442 -0.0701,4-1|H -1.8933 1.8647 -0.2247,4-1|H -2.7967 -1.2896 0.2966,5-1',
  '1-ethyl-1-nitro-urea|C3H7N3O3|12590264|3d|16|15|O -1.8042 -1.2434 0.2339|O 0.5853 -2.0059 0.2582|O 2.1967 -0.5684 -0.2191|N 0.0186 0.1662 -0.2114|N 1.0194 -0.8889 -0.0396,1-1,2-2,3-1|N -2.2017 0.9414 -0.1785|C 0.5961 1.4753 -0.5313,3-1|C 0.9303 2.2557 0.7232,6-1|C -1.3405 -0.132 -0.0354,0-2,3-1,5-1|H 1.4739 1.3758 -1.1797,6-1|H -0.1199 2.0477 -1.1289,6-1|H 0.041 2.4079 1.3436,7-1|H 1.6747 1.7339 1.3331,7-1|H 1.3347 3.2389 0.4628,7-1|H -1.8975 1.8971 -0.316,5-1|H -3.2028 0.8081 -0.0777,5-1',
  '1-ethyl-1-nitroso-guanidine|C3H8N4O|147301|3d|16|15|O -2.0139 1.2891 -0.085|N -0.1498 0.1453 -0.1899|N 1.9236 1.201 0.3346|N -0.7911 1.3181 0.0908,0-2,1-1|N 1.9218 -1.0584 -0.2046|C -0.8638 -1.0871 -0.5774,1-1|C -1.2775 -1.8617 0.6592,5-1|C 1.2507 0.0536 -0.0278,1-1,2-1,4-2|H -1.7506 -0.8488 -1.1777,5-1|H -0.2425 -1.7174 -1.2246,5-1|H -0.4088 -2.1463 1.2617,6-1|H -1.9449 -1.2707 1.2951,6-1|H -1.8059 -2.7768 0.3738,6-1|H 1.4624 2.0932 0.4702,2-1|H 2.9295 1.1919 0.4663,2-1|H 2.9153 -0.8722 -0.0295,4-1',
  '1-ethyl-1-nitroso-urea|C3H7N3O2|12967|3d|15|14|O 1.9422 1.0216 -0.2119|O -2.0257 -1.3103 -0.0906|N -0.0976 -0.0856 -0.173|N -0.8024 -1.3761 0.0724,1-2,2-1|N 1.9245 -1.1805 0.349|C -0.8851 1.0762 -0.5638,2-1|C -1.3472 1.8652 0.644,5-1|C 1.2913 -0.0106 -0.0261,0-2,2-1,4-1|H -0.2582 1.7257 -1.1861,5-1|H -1.733 0.7745 -1.1879,5-1|H -1.9898 1.2594 1.2912,6-1|H -0.4962 2.2045 1.2441,6-1|H -1.9148 2.7463 0.3292,6-1|H 1.441 -2.0555 0.5151,4-1|H 2.9314 -1.1998 0.4745,4-1',
  '1-ethyl-1-ureido-urea|C4H10N4O2|21557146|3d|20|19|O -2.367 -1.1556 -0.3861|O 1.8915 -0.3297 -1.2885|N -0.5313 0.199 -0.0038|N 0.7069 0.3421 0.5964,2-1|N -0.5392 -2.0407 0.6536|N 3.0002 0.2523 0.6367|C -1.0395 1.4276 -0.5809,2-1|C -1.7556 2.2517 0.4393,6-1|C -1.2257 -1.0023 0.054,0-2,2-1,4-1|C 1.8597 0.0557 -0.1207,1-2,3-1,5-1|H -0.2139 1.9909 -1.0313,6-1|H -1.7339 1.1656 -1.3872,6-1|H -2.5935 1.7017 0.8815,7-1|H -1.0891 2.5475 1.2566,7-1|H -2.1548 3.1644 -0.0144,7-1|H 0.7161 0.651 1.5624,3-1|H 0.3921 -1.9153 1.0347,4-1|H -0.9554 -2.9612 0.7456,4-1|H 2.9504 0.5709 1.5985,5-1|H 3.9233 0.0841 0.251,5-1',
  '1-ethyl-2-methyl-3-nitro-guanidine|C4H10N4O2|23391934|3d|20|19|O 2.4813 0.4972 0.0033|O 2.6946 -1.6925 0.0011|N -1.5317 0.0999 -0.0084|N 0.6566 -0.7179 -8.0E-4|N 0.2898 1.6337 0.0021|N 2.0291 -0.6526 0.0020,0-1,1-2,3-1|C -2.1409 -1.2112 -0.013,2-1|C -0.17 0.413 -0.0019,2-1,3-1,4-2|C -3.6567 -1.1124 0.0154,6-1|C -0.6521 2.7429 2.0E-4,4-1|H -1.8385 -1.7593 -0.9121,6-1|H -1.8113 -1.7792 0.8641,6-1|H -2.1908 0.8732 -0.0123,2-1|H -3.9983 -0.5845 0.912,8-1|H -4.0301 -0.5662 -0.8574,8-1|H -4.1052 -2.1106 0.013,8-1|H 0.2016 -1.6255 -0.0053,3-1|H -1.2836 2.7364 0.8946,9-1|H -1.2748 2.7407 -0.9003,9-1|H -0.0919 3.6832 0.0053,9-1',
  '1-ethyl-2-methyl-guanidine|C4H11N3|17814701|3d|18|17|N 0.7814 0.4737 0.0054|N -1.1824 -0.8194 4.0E-4|N -1.2121 1.5772 -0.0014|C 1.7125 -0.6294 0.0086,0-1|C 3.1373 -0.1103 -0.01,3-1|C -0.5974 0.3422 0.0015,0-1,1-2,2-1|C -2.6394 -0.8339 -0.0045,1-1|H 1.5593 -1.2434 0.9028,3-1|H 1.5445 -1.262 -0.8698,3-1|H 1.1733 1.4116 0.0088,0-1|H 3.3237 0.4962 -0.9027,4-1|H 3.3403 0.5139 0.8668,4-1|H 3.8472 -0.9432 -0.0082,4-1|H -2.2207 1.6785 -0.0048,2-1|H -0.6683 2.4334 -0.0010,2-1|H -3.0427 -0.355 -0.9028,6-1|H -3.0487 -0.354 0.8904,6-1|H -2.9841 -1.8727 -0.0051,6-1',
  '1-ethyl-2-methyl-hydrazine|C3H10N2|428417|3d|15|14|N -0.0242 -0.3385 0.0171|N -1.1829 0.5076 0,0-1|C 1.1582 0.5127 0,0-1|C 2.4139 -0.3377 -0.0083,2-1|C -2.365 -0.3441 -0.0087,1-1|H 1.1607 1.1586 -0.8869,2-1|H 1.1798 1.1587 0.8864,2-1|H -0.0231 -0.9273 -0.8161,0-1|H 2.4646 -0.9796 0.8778,3-1|H 2.4563 -0.9767 -0.897,3-1|H 3.3031 0.301 -0.0117,3-1|H -1.1953 1.0764 0.8467,1-1|H -2.4047 -0.9937 0.8728,4-1|H -2.4066 -0.9637 -0.9113,4-1|H -3.2628 0.2823 -0.0021,4-1',
  '1-ethyl-3-hydroxy-urea|C3H8N2O2|79787|3d|15|14|O -0.1676 -1.176 -0.0061|O -2.7058 -0.2712 0.0080|N 0.6367 0.9976 -0.0027|N -1.622 0.6173 -6.0E-4,1-1|C 2.0376 0.6509 0.0039,2-1|C 2.1915 -0.8566 0.0049,4-1|C -0.3703 0.0379 -0.0073,0-2,2-1,3-1|H 2.499 1.0965 -0.8823,4-1|H 2.4907 1.0968 0.8943,4-1|H 0.3776 1.9793 -0.0022,2-1|H 1.822 -1.3346 0.9185,5-1|H 1.8306 -1.3349 -0.9121,5-1|H 3.2694 -1.0703 0.0099,5-1|H -1.8221 1.5931 -0.185,3-1|H -2.894 -0.3033 0.9613,1-1',
  '1-ethyl-3-methoxy-urea|C4H10N2O2|15933178|3d|18|17|O 2.2173 0.412 -0.2259|O -0.34 1.219 -0.0215|N -1.0719 -0.9829 -0.0392|N 1.1662 -0.5222 -0.1824,0-1|C -2.487 -0.7112 0.0658,2-1|C -2.755 0.7574 0.1292,4-1|C -0.1013 0.0131 -0.0749,1-2,2-1,3-1|C 3.3717 -0.1851 0.3489,0-1|H -2.9737 -1.1653 -0.8029,4-1|H -2.8531 -1.2196 0.9631,4-1|H -0.7721 -1.9516 -0.0904,2-1|H -2.3447 1.2349 1.0253,5-1|H -2.4681 1.2905 -0.7834,5-1|H -3.8406 0.9018 0.2078,5-1|H 1.3944 -1.5095 -0.1523,3-1|H 3.6928 -1.0476 -0.244,7-1|H 3.1751 -0.4868 1.3828,7-1|H 4.1768 0.5547 0.3497,7-1',
  '1-ethyl-3-methyl-1-nitroso-urea|C4H9N3O2|126434|3d|18|17|O 1.2113 1.5227 0.3269|O -2.0606 -1.7015 0.0557|N -0.4845 -0.0525 0.2072|N 1.7718 -0.6528 -0.1615|N -0.8487 -1.478 -0.0353,1-2,2-1|C -1.5501 0.8949 0.5099,2-1|C -2.0856 1.5052 -0.7711,5-1|C 0.8572 0.3544 0.1382,0-2,2-1,3-1|C 3.1892 -0.3923 -0.2699,3-1|H -2.3462 0.4145 1.088,5-1|H -1.1417 1.6939 1.1392,5-1|H -1.294 2.0179 -1.3279,6-1|H -2.5133 0.7409 -1.4282,6-1|H -2.869 2.2353 -0.5449,6-1|H 1.4669 -1.6109 -0.2876,3-1|H 3.3556 0.442 -0.9564,8-1|H 3.6843 -1.2913 -0.6436,8-1|H 3.5771 -0.1337 0.7188,8-1',
  '1-ethyl-3-methyl-urea|C4H10N2O|206567|3d|17|16|O 0.1294 -1.2049 3.0E-4|N -0.6306 0.9873 1.0E-4|N 1.6292 0.5675 0|C -2.0415 0.6799 0,1-1|C -2.2836 -0.8154 -2.0E-4,3-1|C 0.3558 0.0043 -1.0E-4,0-2,1-1,2-1|C 2.8413 -0.2187 -1.0E-4,2-1|H -2.4818 1.1468 0.8864,3-1|H -2.4817 1.1471 -0.8863,3-1|H -0.3501 1.9629 -9.0E-4,1-1|H -1.9253 -1.3095 -0.9094,4-1|H -1.9256 -1.3097 0.9089,4-1|H -3.3694 -0.9784 -4.0E-4,4-1|H 1.7142 1.5784 0.0384,2-1|H 3.206 -0.2847 1.0278,6-1|H 3.5828 0.2913 -0.6193,6-1|H 2.655 -1.2224 -0.3898,6-1',
  '1-ethyl-3-methylene-urea|C4H8N2O|22063397|3d|15|14|O 0.3824 -1.2833 0.3321|N -0.629 0.7762 0.1994|N 1.6212 0.6177 -0.1713|C -1.9616 0.3099 0.5019,1-1|C -2.5966 -0.2951 -0.7354,3-1|C 0.4664 -0.0709 0.1353,0-2,1-1,2-1|C 2.7172 -0.0544 -0.262,2-2|H -1.9108 -0.4312 1.3061,3-1|H -2.5428 1.1683 0.8518,3-1|H -2.6389 0.4344 -1.5513,4-1|H -2.0322 -1.1623 -1.0936,4-1|H -3.6177 -0.6223 -0.5164,4-1|H -0.4871 1.7654 0.0193,1-1|H 3.6544 0.47 -0.5057,6-1|H 2.7889 -1.1445 -0.1097,6-1',
  '1-ethyl-3-methylimino-urea|C4H9N3O|23194504|3d|17|16|O 0.174 -1.3767 -0.2543|N 1.0648 0.7449 -0.2834|N -1.1899 0.487 -0.0071|N -2.1365 -0.3211 0.08,2-2|C 2.441 0.3476 -0.4709,1-1|C 3.0437 -0.0875 0.851,4-1|C 0.017 -0.1571 -0.1874,0-2,1-1,2-1|C -3.4142 0.363 0.2721,3-1|H 2.4827 -0.4711 -1.1966,4-1|H 2.9832 1.2064 -0.8777,4-1|H 2.993 0.7195 1.5898,5-1|H 2.5168 -0.9525 1.2668,5-1|H 4.0944 -0.3625 0.717,5-1|H 0.8532 1.7354 -0.211,1-1|H -3.6372 1.0236 -0.5723,7-1|H -3.411 0.9491 1.1972,7-1|H -4.2143 -0.3795 0.3433,7-1',
  '1-ethyl-3-methylol-urea|C4H10N2O2|20720396|3d|18|17|O 2.8957 -0.7878 0.6479|O -0.0274 -0.704 -1.1555|N -1.1317 0.7695 0.2587|N 1.1663 0.7223 0.2319|C -2.4788 0.3996 -0.1091,2-1|C -2.91 -0.8751 0.5963,4-1|C -0.0010 0.1802 -0.3007,1-2,2-1,3-1|C 2.4869 0.2953 -0.1693,0-1,3-1|H -3.1365 1.2295 0.1665,4-1|H -2.5253 0.2631 -1.1946,4-1|H -1.0066 1.4868 0.9663,2-1|H -2.2679 -1.7185 0.3225,5-1|H -2.8582 -0.7562 1.6837,5-1|H -3.94 -1.1289 0.3272,5-1|H 1.0895 1.4288 0.9568,3-1|H 2.4792 -0.0227 -1.2157,7-1|H 3.174 1.1343 -0.0324,7-1|H 3.7903 -1.0393 0.3618,0-1',
  '1-ethyl-3-nitro-urea|C3H7N3O3|12054525|3d|16|15|O -0.5655 1.1339 4.0E-4|O 3.1438 -0.6598 -6.0E-4|O 1.954 1.2203 2.0E-4|N -1.389 -1.0293 4.0E-4|N 0.8815 -0.7085 4.0E-4|N 2.1019 -0.0028 -4.0E-4,1-1,2-2,4-1|C -2.7899 -0.6769 -3.0E-4,3-1|C -2.9723 0.8027 -7.0E-4,6-1|C -0.3645 -0.0795 6.0E-4,0-2,3-1,4-1|H -3.2429 -1.1333 -0.8859,6-1|H -3.2437 -1.133 0.8849,6-1|H -1.1405 -2.0136 5.0E-4,3-1|H -2.6031 1.2892 0.9086,7-1|H -2.6024 1.289 -0.9097,7-1|H -4.0514 1.0082 -0.0012,7-1|H 0.9651 -1.7196 4.0E-4,4-1',
  '1-ethyl-3-nitroso-urea|C3H7N3O2|23356108|3d|15|14|O -0.211 1.3912 0.2536|O 3.3692 -0.4054 -0.2537|N -1.0921 -0.7527 0.2802|N 1.1688 -0.4597 0.0139|N 2.3839 0.3241 -0.1051,1-2,3-1|C -2.4672 -0.355 0.4643,2-1|C -3.0969 0.0855 -0.841,5-1|C -0.0548 0.1721 0.1879,0-2,2-1,3-1|H -3.0053 -1.2149 0.8751,5-1|H -2.5071 0.459 1.1958,5-1|H -0.8749 -1.7418 0.2052,2-1|H -2.5794 0.9538 -1.2616,6-1|H -3.0572 -0.7172 -1.5851,6-1|H -4.1456 0.3569 -0.6859,6-1|H 1.2711 -1.4672 -0.037,3-1',
  '1-ethylazoethanol|C4H10N2O|21452324|3d|17|16|O 1.7482 1.3645 -0.2307|N 0.2111 -0.5563 -0.118|N -0.792 0.1253 0.1753,1-2|C 1.4569 0.084 0.3304,0-1,1-1|C 2.6091 -0.8506 -0.017,3-1|C -2.0277 -0.5155 -0.2705,2-1|C -3.2057 0.3485 0.1305,5-1|H 1.4209 0.206 1.4203,3-1|H 2.6992 -0.9678 -1.103,4-1|H 2.4631 -1.8424 0.4227,4-1|H 3.5617 -0.445 0.3403,4-1|H -2.0202 -0.6402 -1.3598,5-1|H -2.13 -1.5068 0.1866,5-1|H -3.2425 0.4797 1.217,6-1|H -3.1337 1.3428 -0.3228,6-1|H -4.1454 -0.1095 -0.1926,6-1|H 2.5816 1.6754 0.1624,0-1',
  '1-ethylperoxy-1-hydroperoxy-ethane|C4H10O4|3035689|3d|18|17|O 0.0513 -0.3606 -0.2874|O -1.1877 0.1859 0.255,0-1|O 2.3803 -0.0149 -0.203|O 2.5061 -1.4097 0.1907,2-1|C 1.1073 0.408 0.2911,0-1,2-1|C 0.9283 1.8675 -0.0973,4-1|C -2.2253 -0.5881 -0.3293,1-1|C -3.5603 -0.0881 0.1803,6-1|H 1.0941 0.2942 1.3816,4-1|H 0.8556 1.97 -1.1862,5-1|H 1.7874 2.4629 0.2292,5-1|H 0.0228 2.3044 0.3344,5-1|H -2.1799 -0.4921 -1.4195,6-1|H -2.0902 -1.6406 -0.0578,6-1|H -4.3839 -0.6637 -0.2513,7-1|H -3.6095 -0.1642 1.2716,7-1|H -3.6976 0.9688 -0.0713,7-1|H 2.2257 -1.7795 -0.6639,3-1',
  '1-ethylperoxyethanol|C4H10O3|20568476|3d|17|16|O -0.3282 0.6934 0.06|O 0.8381 -0.0468 -0.408,0-1|O -1.4571 -1.3701 0.249|C -1.4586 -0.0768 -0.3429,0-1,2-1|C -2.7069 0.6523 0.1215,3-1|C 1.9243 0.4335 0.3705,1-1|C 3.1884 -0.2854 -0.0501,5-1|H -1.4582 -0.1846 -1.4327,3-1|H -2.6991 0.7902 1.2089,4-1|H -2.7656 1.6481 -0.3293,4-1|H -3.6097 0.0882 -0.1331,4-1|H 2.0355 1.5117 0.213,5-1|H 1.7215 0.2469 1.4307,5-1|H 3.0814 -1.3664 0.0878,6-1|H 3.3912 -0.1189 -1.1133,6-1|H 4.0471 0.0613 0.5316,6-1|H -1.8348 -1.3032 1.1419,2-1',
  '1-ethylphosphinoethanol|C4H11OP|21516279|3d|17|16|P -0.3465 -0.8573 0.2446|O 1.389 1.338 0.2399|C 1.1844 0.04 -0.3204,0-1,1-1|C -1.6236 0.3642 -0.2515,0-1|C 2.4256 -0.7869 -0.0024,2-1|C -3.0289 -0.098 0.0897,3-1|H 1.1078 0.1619 -1.4066,2-1|H -1.4289 1.3253 0.236,3-1|H -1.5597 0.5289 -1.3327,3-1|H -0.2723 -0.5378 1.621,0-1|H 2.5648 -0.8948 1.08,4-1|H 3.3254 -0.29 -0.3826,4-1|H 2.3771 -1.7872 -0.4459,4-1|H -3.2755 -1.0395 -0.4134,5-1|H -3.1501 -0.2495 1.168,5-1|H -3.76 0.6527 -0.2276,5-1|H 2.1761 1.7213 -0.1834,1-1',
  '1-ethylvinylamine|C4H9N|19910925|3d|14|13|N -1.0887 1.2158 -0.1463|C 0.87 -0.0189 0.6522|C -0.5362 -0.0117 0.0971,0-1,1-1|C 1.9256 -0.0174 -0.4459,1-1|C -1.1707 -1.1679 -0.1572,2-2|H 1.0194 0.8468 1.3096,1-1|H 1.0194 -0.9032 1.285,1-1|H 1.8337 -0.9004 -1.087,3-1|H 1.8391 0.8735 -1.0769,3-1|H 2.9277 -0.0231 -0.0053,3-1|H -2.0229 1.2828 -0.5306,0-1|H -0.5561 2.0558 0.0417,0-1|H -2.1761 -1.1793 -0.5659,4-1|H -0.6993 -2.126 0.0356,4-1',
  '1-ethylvinylhydrazine|C4H10N2|21137133|3d|16|15|N 0.9647 0.7351 0.1911|N 2.2428 0.4845 -0.2477,0-1|C -1.359 0.0843 0.6107|C 0.0438 -0.2764 0.1772,0-1,2-1|C -2.2346 0.5112 -0.5602,2-1|C 0.3423 -1.5387 -0.1712,3-2|H -1.8296 -0.772 1.1106,2-1|H -1.3277 0.8858 1.3593,2-1|H -1.8205 1.3916 -1.0631,4-1|H -2.3294 -0.2914 -1.2992,4-1|H -3.2391 0.7651 -0.207,4-1|H 0.6651 1.6861 0.3699,0-1|H 1.3319 -1.8587 -0.4779,5-1|H -0.423 -2.3095 -0.1584,5-1|H 2.8871 1.0762 0.2751,1-1|H 2.3173 0.7803 -1.2203,1-1',
  '1-ethylvinylphosphine|C4H9P|22367550|3d|14|13|P -1.5973 1.2412 0.115|C 0.945 0.0723 -0.6443|C -0.4366 -0.1867 -0.104,0-1,1-1|C 1.9735 0.2925 0.4574,1-1|C -0.8846 -1.4192 0.1758,2-2|H 0.9381 0.936 -1.3201,1-1|H 1.2668 -0.7801 -1.2567,1-1|H 2.0411 -0.5786 1.1177,3-1|H 2.963 0.4618 0.0205,3-1|H 1.7213 1.1654 1.0686,3-1|H -0.6673 2.2086 0.564,0-1|H -2.1999 0.853 1.3355,0-1|H -1.888 -1.6065 0.5449,4-1|H -0.2439 -2.2855 0.0417,4-1',
  '1-fluoro-2-methyl-prop-1-ene|C4H7F|12756879|3d|12|11|F -1.9264 0.0335 -4.0E-4|C 0.4257 0.019 1.0E-4|C 1.733 0.7539 -3.0E-4,1-1|C 0.5089 -1.4781 1.0E-4,1-1|C -0.7413 0.6716 5.0E-4,0-1,1-2|H 2.316 0.492 -0.8893,2-1|H 2.3167 0.4919 0.8882,2-1|H 1.5945 1.8404 -2.0E-4,2-1|H 1.0446 -1.8284 0.8884,3-1|H -0.4797 -1.9487 5.0E-4,3-1|H 1.0439 -1.8284 -0.8887,3-1|H -0.8793 1.7429 6.0E-4,4-1',
  '1-fluoro-2-methyl-propane|C4H9F|13665913|3d|14|13|F 1.5731 2.0E-4 0.5781|C -0.542 -1.0E-4 -0.4726|C 0.9749 -0.0156 -0.6427,0-1,1-1|C -0.9908 1.2614 0.2629,1-1|C -1.0151 -1.2458 0.2743,1-1|H -0.9999 -9.0E-4 -1.4693,1-1|H 1.3087 -0.9145 -1.1698,2-1|H 1.3222 0.8611 -1.1978,2-1|H -2.0821 1.2917 0.3508,3-1|H -0.6741 2.1594 -0.2781,3-1|H -0.5692 1.3078 1.2727,3-1|H -2.1065 -1.2532 0.3645,4-1|H -0.7179 -2.1547 -0.2594,4-1|H -0.5922 -1.2922 1.2836,4-1',
  '1-fluoroallene|C3H3F|637949|3d|7|6|F -1.6857 0.4003 0|C -0.6816 -0.4948 0,0-1|C 0.5603 -0.1336 0,1-2|C 1.807 0.2282 0,2-2|H -1.0497 -1.5105 -1.0E-4,1-1|H 2.0772 1.2776 4.0E-4,3-1|H 2.597 -0.5137 -4.0E-4,3-1',
  '1-fluorobut-2-yne|C4H5F|10153991|3d|10|9|F 2.1523 -0.6362 0|C 1.4852 0.5489 0,0-1|C -2.5628 -0.2306 0|C 0.0522 0.2724 0,1-1|C -1.1269 0.0455 0,2-1,3-3|H 1.7888 1.1068 -0.8897,1-1|H 1.7887 1.1068 0.8897,1-1|H -2.9553 -0.2511 -1.0211,2-1|H -2.7729 -1.1991 0.4637,2-1|H -3.107 0.5377 0.5574,2-1',
  '1-fluorobuta-1,2,3-triene|C4H3F|22392513|3d|8|7|F 2.2191 0.5138 0|C 1.308 -0.4757 0,0-1|C 0.0366 -0.2386 0,1-2|C -1.1438 -0.0187 0,2-2|C -2.4199 0.2192 0,3-2|H 1.7746 -1.4501 -0.0011,1-1|H -3.1339 -0.5962 0,4-1|H -2.7921 1.2372 -3.0E-4,4-1',
  '1-fluorobuta-1,3-diyne|C4HF|144669|3d|6|5|F -2.5792 2.0E-4 1.0E-4|C -0.0413 -2.0E-4 0|C -1.2415 -1.0E-4 -1.0E-4,0-1,1-3|C 1.3309 -1.0E-4 0,1-1|C 2.531 2.0E-4 0,3-3|H 3.596 4.0E-4 1.0E-4,4-1',
  '1-fluorobutane|C4H9F|16908|3d|14|13|F -1.8716 -0.7172 0.1985|C -0.0059 0.7086 0.2315|C 0.9401 -0.355 -0.3257,1-1|C -1.4323 0.4908 -0.2436,0-1,1-1|C 2.3697 -0.1272 0.1394,2-1|H 0.0156 0.6693 1.3268,1-1|H 0.3301 1.7062 -0.0732,1-1|H 0.9124 -0.3402 -1.4215,2-1|H 0.6132 -1.3514 -0.0066,2-1|H -2.0986 1.2587 0.1593,3-1|H -1.5015 0.5001 -1.3352,3-1|H 3.0292 -0.8984 -0.271,4-1|H 2.438 -0.1674 1.2312,4-1|H 2.7397 0.848 -0.1928,4-1',
  '1-fluoroprop-1-yne|C3H3F|14337718|3d|7|6|F -1.969 -1.0E-4 2.0E-4|C 2.0313 0 1.0E-4|C 0.569 0 0,1-1|C -0.6313 1.0E-4 -3.0E-4,0-1,2-3|H 2.4207 -0.957 -0.3601,1-1|H 2.4205 0.1664 1.0091,1-1|H 2.4206 0.7905 -0.6484,1-1',
  '1-fluoropropane|C3H7F|9998|3d|11|10|F 1.3576 0.6113 0.1515|C -0.6302 -0.6305 0.2805|C 0.7695 -0.5288 -0.2981,0-1,1-1|C -1.4969 0.548 -0.1339,1-1|H -0.5685 -0.6519 1.3743,1-1|H -1.098 -1.5651 -0.0467,1-1|H 1.3861 -1.3742 0.0201,2-1|H 0.7533 -0.4945 -1.3914,2-1|H -2.4998 0.4491 0.2933,3-1|H -1.0712 1.4936 0.2167,3-1|H -1.595 0.5982 -1.2231,3-1',
  '1-formyloxy-N,N-dimethyl-methanamine oxide|C4H9NO3|23574273|3d|17|16|O 1.0754 -0.6852 -0.0806|O -1.537 -0.4963 -1.2438|O 2.9044 0.7216 0.1009|N -1.2789 0.0568 -0.016,1-1|C 0.1835 0.4285 0.0717,0-1,3-1|C -1.6233 -0.9356 1.0587,3-1|C -2.1215 1.2898 0.1538,3-1|C 2.3975 -0.3797 -0.0446,0-1,2-2|H 0.357 1.153 -0.7332,4-1|H 0.3287 0.8943 1.0535,4-1|H -1.0309 -1.8375 0.885,5-1|H -1.3909 -0.4841 2.0264,5-1|H -2.6899 -1.16 0.9701,5-1|H -1.8555 1.9848 -0.6473,6-1|H -3.1691 0.9887 0.0671,6-1|H -1.9095 1.7153 1.1379,6-1|H 2.9737 -1.3091 -0.171,7-1',
  '1-hydrazino-2-methyl-propan-2-ol|C4H12N2O|11094556|3d|19|18|O -1.7567 -1.1142 0.3597|N 1.5878 0.4194 -0.1219|N 2.8603 -0.2027 0.0539,1-1|C -0.8823 -0.0336 0.0094,0-1|C 0.5538 -0.5622 0.1822,1-1,3-1|C -1.1781 1.1334 0.9561,3-1|C -1.1848 0.3599 -1.4394,3-1|H 0.6699 -0.9188 1.2158,4-1|H 0.6776 -1.4524 -0.4517,4-1|H -2.2343 1.4202 0.8969,5-1|H -0.57 2.014 0.7269,5-1|H -0.9957 0.8445 1.9975,5-1|H -0.9678 -0.4685 -2.1232,6-1|H -2.2498 0.5892 -1.5619,6-1|H -0.6096 1.2341 -1.7594,6-1|H 1.502 0.7311 -1.0881,1-1|H -1.6007 -1.8432 -0.2648,0-1|H 3.0009 -0.9015 -0.6753,2-1|H 3.5891 0.4959 -0.0861,2-1',
  '1-hydrazino-2-nitro-ethenol|C2H5N3O3|4222823|3d|13|12|O -0.5921 -1.32 0.0011|O 2.1617 -0.1099 1.1013|O 2.1617 -0.1118 -1.1012|N -1.9627 0.6181 -2.0E-4|N 1.6571 0.1562 -2.0E-4,1-1,2-2|N -3.1286 -0.1168 -3.0E-4,3-1|C -0.7008 0.0637 3.0E-4,0-1,3-1|C 0.4037 0.8205 -7.0E-4,4-1,6-2|H 0.488 1.8964 -0.0015,7-1|H -2.0375 1.6298 -0.0019,3-1|H -3.1509 -0.7209 -0.8202,5-1|H -3.1511 -0.7209 0.8197,5-1|H -1.4989 -1.6684 0.0012,0-1',
  '1-hydrazinoacetone|C3H8N2O|18717161|3d|14|13|O -1.1622 -1.281 -0.0052|N 1.3868 -0.3978 0.0137|N 2.6535 0.261 -0.0092,1-1|C 0.3426 0.616 8.0E-4,1-1|C -1.0137 -0.0595 -0.0010,0-2,3-1|C -2.2071 0.8614 8.0E-4,4-1|H 0.4099 1.2432 -0.8958,3-1|H 0.3999 1.2461 0.8958,3-1|H 1.3064 -0.9757 -0.8227,1-1|H -2.1874 1.4881 -0.8941,5-1|H -3.1283 0.2721 -8.0E-4,5-1|H -2.1881 1.4839 0.8987,5-1|H 2.7987 0.7417 0.8782,2-1|H 3.3885 -0.4429 -0.0661,2-1',
  '1-hydrazinobutan-1-ol|C4H12N2O|18690763|3d|19|18|O 0.6171 -1.4876 0.2501|N 1.7345 0.6389 0.3845|N 2.9291 0.3435 -0.342,1-1|C -0.7249 0.5036 0.1797|C 0.6269 -0.1292 -0.1891,0-1,1-1,3-1|C -1.9398 -0.2504 -0.3751,3-1|C -3.2428 0.3812 0.092,5-1|H -0.7554 1.5429 -0.172,3-1|H -0.815 0.5308 1.2742,3-1|H 0.6908 -0.1391 -1.2857,4-1|H -1.9214 -1.2964 -0.0495,5-1|H -1.9054 -0.2495 -1.4705,5-1|H -3.3147 1.422 -0.2392,6-1|H -4.0972 -0.1657 -0.3188,6-1|H -3.3199 0.3611 1.1837,6-1|H 1.5421 1.635 0.2796,1-1|H 1.4981 -1.8511 0.0609,0-1|H 3.6767 0.9479 -0.0029,2-1|H 3.2265 -0.608 -0.1295,2-1',
  '1-hydrazinobutan-2-ol|C4H12N2O|4113127|3d|19|18|O 1.2758 1.5761 0.0809|N -1.7437 -0.5374 -0.2799|N -3.0801 -0.2815 0.1523,1-1|C 0.5488 0.4121 -0.3147,0-1|C 1.2195 -0.8173 0.311,3-1|C -0.9081 0.5834 0.1291,1-1,3-1|C 2.6879 -0.9355 -0.0787,4-1|H 0.6035 0.3517 -1.4078,3-1|H 1.163 -0.7567 1.4049,4-1|H 0.6989 -1.7315 0.0052,4-1|H -0.9373 0.7046 1.2208,5-1|H -1.2881 1.5252 -0.2908,5-1|H 3.1179 -1.8467 0.3494,6-1|H 3.2711 -0.0863 0.2905,6-1|H 2.8009 -0.9859 -1.1663,6-1|H -1.7286 -0.6293 -1.2951,1-1|H 1.2421 1.6349 1.051,0-1|H -3.4692 0.4921 -0.3862,2-1|H -3.6572 -1.0921 -0.0684,2-1',
  '1-hydrazinobutylhydrazine|C4H14N4|18969803|3d|22|21|N 1.0442 -1.2271 -0.5641|N 1.106 1.1807 -0.5604|N 1.2367 -2.3498 0.307,0-1|N 1.3726 2.2859 0.3105,1-1|C -0.6842 0.0249 0.6806|C 0.8027 -0.0181 0.2454,0-1,1-1,4-1|C -1.719 0.0718 -0.4526,4-1|C -3.159 0.0319 0.0337,6-1|H -0.8419 0.8981 1.3282,4-1|H -0.9 -0.844 1.316,4-1|H 1.4538 -0.0398 1.1313,5-1|H -1.5663 -0.7747 -1.1318,6-1|H -1.5794 0.9835 -1.0447,6-1|H 1.9104 -1.0928 -1.0851,0-1|H 1.9484 1.0037 -1.107,1-1|H -3.3732 0.8833 0.6873,7-1|H -3.8491 0.071 -0.8149,7-1|H -3.3569 -0.8883 0.5922,7-1|H 0.3414 -2.6181 0.7133,2-1|H 1.5338 -3.1486 -0.2524,2-1|H 1.5155 3.1209 -0.2561,3-1|H 2.2532 2.127 0.7993,3-1',
  '1-hydrazinoethanol|C2H8N2O|19013750|3d|13|12|O 0.5619 1.3581 -0.15|N -0.7334 -0.6694 -0.2652|N -1.9314 0.0166 0.1075,1-1|C 0.4121 0.023 0.3306,0-1,1-1|C 1.6909 -0.7283 -0.0229,3-1|H 0.3098 0.0628 1.4223,3-1|H 1.8557 -0.7414 -1.1067,4-1|H 2.5621 -0.2319 0.4191,4-1|H 1.665 -1.7609 0.3404,4-1|H -0.7758 -1.6275 0.0811,1-1|H 1.3223 1.7531 0.31,0-1|H -2.0926 -0.1024 1.1073,2-1|H -2.7217 -0.4287 -0.357,2-1',
  '1-hydrazinoethyl(dimethyl)amine|C4H13N3|22712017|3d|20|19|N 0.7679 -0.5436 0.1203|N -1.5408 0.1235 -0.3481|N -2.1919 -0.9023 0.4113,1-1|C -0.2706 0.4929 0.3128,0-1,1-1|C 0.1282 1.8942 -0.1788,3-1|C 1.1613 -0.7546 -1.2721,0-1|C 1.9458 -0.31 0.9547,0-1|H -0.4644 0.5919 1.3906,3-1|H 0.2831 1.9243 -1.2628,4-1|H 1.0422 2.2486 0.3074,4-1|H -0.6563 2.6226 0.0593,4-1|H -2.1592 0.9335 -0.3849,1-1|H 0.2987 -0.9886 -1.9044,5-1|H 1.8348 -1.6164 -1.3468,5-1|H 1.6796 0.111 -1.6982,5-1|H 1.6618 -0.1827 2.0051,6-1|H 2.5209 0.5674 0.6408,6-1|H 2.6132 -1.1787 0.9186,6-1|H -3.0277 -1.1992 -0.0908,2-1|H -2.5212 -0.5119 1.2938,2-1',
  '1-hydrazinoethyl(methyl)amine|C3H11N3|19974752|3d|17|16|N 1.36 0.2989 -0.2526|N -0.8549 -0.6395 -0.4888|N -2.0648 -0.8759 0.2398,1-1|C -0.0219 0.3195 0.2485,0-1,1-1|C -0.5429 1.7473 0.0419,3-1|C 2.1246 -0.8502 0.2113,0-1|H -0.015 0.103 1.3254,3-1|H -0.5375 2.0354 -1.0163,4-1|H -1.5685 1.854 0.4124,4-1|H 0.0711 2.4723 0.5891,4-1|H 1.845 1.1448 0.0478,0-1|H -1.0814 -0.2644 -1.409,1-1|H 1.6806 -1.7921 -0.1257,5-1|H 2.2044 -0.863 1.303,5-1|H 3.1382 -0.8022 -0.1988,5-1|H -2.6601 -1.496 -0.3081,2-1|H -1.8461 -1.3866 1.0947,2-1',
  '1-hydrazinoethylamine|C2H9N3|19930590|3d|14|13|N -0.7807 0.5016 0.4018|N 1.5182 0.9267 -0.0285|N -1.9548 -0.0548 -0.193,0-1|C 0.4053 0.0178 -0.3097,0-1,1-1|C 0.8119 -1.3913 0.1295,3-1|H 0.2476 0.029 -1.3955,3-1|H 1.0011 -1.4405 1.2083,4-1|H 1.7242 -1.7126 -0.3862,4-1|H 0.0281 -2.1191 -0.1072,4-1|H -0.8293 1.5159 0.3097,0-1|H 1.26 1.8711 -0.3109,1-1|H 1.678 0.9641 0.9775,1-1|H -2.0823 0.3384 -1.1252,2-1|H -2.7671 0.2403 0.3471,2-1',
  '1-hydrazinoethylhydrazine|C2H10N4|18969806|3d|16|15|N 0.8751 -0.5915 -0.517|N -1.3734 0.2644 -0.276|N 2.0496 -0.8714 0.2526,0-1|N -2.0328 -0.8954 0.2352,1-1|C 0.0045 0.3222 0.2365,0-1,1-1|C 0.4769 1.7719 0.0686,4-1|H 0.0033 0.0832 1.3101,4-1|H 0.4869 2.0757 -0.985,5-1|H -0.1764 2.4648 0.6119,5-1|H 1.4882 1.9107 0.4661,5-1|H 0.3776 -1.471 -0.6506,0-1|H -1.8899 1.0825 0.0469,1-1|H 2.5881 -1.5936 -0.2244,2-1|H 2.6485 -0.0468 0.2665,2-1|H -3.0099 -0.871 -0.0539,3-1|H -1.6384 -1.7288 -0.1988,3-1',
  '1-hydrazinopropan-1-ol|C3H10N2O|18690764|3d|16|15|O -0.0152 -1.3782 0.2323|N -1.2304 0.6953 0.2213|N -2.4045 0.0117 -0.2183,1-1|C -0.05 -0.0348 -0.2486,0-1,1-1|C 1.2099 0.7006 0.2302,3-1|C 2.4902 0.0054 -0.2169,4-1|H -0.0416 -0.0742 -1.3448,3-1|H 1.2103 1.7302 -0.1475,4-1|H 1.2224 0.7516 1.3266,4-1|H 2.5733 -0.9973 0.2136,5-1|H 2.5271 -0.0824 -1.3073,5-1|H 3.3632 0.5814 0.1065,5-1|H -1.2274 0.7256 1.2402,1-1|H -0.1277 -1.3374 1.1971,0-1|H -2.4197 -0.0301 -1.2364,2-1|H -2.3902 -0.9513 0.115,2-1',
  '1-hydrazinopropan-2-ol|C3H10N2O|236167|3d|16|15|O 2.0208 -0.9554 -0.1049|N -1.4182 0.3743 0.2643|N -2.6568 -0.1786 -0.1812,1-1|C 1.0243 -0.0383 0.3459,0-1|C -0.3475 -0.5374 -0.1145,1-1,3-1|C 1.3775 1.3355 -0.2095,3-1|H 1.0638 -0.0158 1.4412,3-1|H -0.5127 -1.5367 0.3115,4-1|H -0.3275 -0.6723 -1.2048,4-1|H 0.6893 2.1087 0.1439,5-1|H 1.3663 1.3289 -1.3052,5-1|H 2.3918 1.6211 0.0906,5-1|H -1.441 0.4808 1.2779,1-1|H 2.8778 -0.6524 0.2405,0-1|H -2.8727 -1.0123 0.3648,2-1|H -3.4033 0.4859 0.0186,2-1',
  '1-hydrazinopropyl(methyl)amine|C4H13N3|21529885|3d|20|19|N -0.5683 -1.1951 -0.3879|N 1.43 0.1513 -0.4448|N 2.2174 1.0126 0.3855,1-1|C 0.0808 0.0204 0.1275,0-1,1-1|C -0.7829 1.2369 -0.279,3-1|C -2.202 1.1783 0.2778,4-1|C -0.1749 -2.4043 0.3209,0-1|H 0.1139 -0.033 1.2247,3-1|H -0.8353 1.3216 -1.3726,4-1|H -0.3146 2.16 0.0852,4-1|H -0.3685 -1.2888 -1.3828,0-1|H -2.1906 1.0781 1.3678,5-1|H -2.7394 2.0992 0.0287,5-1|H -2.7683 0.3414 -0.142,5-1|H 1.8779 -0.7636 -0.4614,1-1|H -0.4281 -2.3391 1.384,6-1|H 0.8941 -2.6136 0.2205,6-1|H -0.721 -3.2585 -0.0918,6-1|H 3.1279 1.1454 -0.0527,2-1|H 2.4012 0.5491 1.275,2-1',
  '1-hydrazinovinylamine|C2H7N3|26941453|3d|12|11|N -0.7481 0.6436 0.0611|N 0.6031 -1.3647 0.0105|N -1.9384 -0.0445 -0.047,0-1|C 0.4818 0.0069 0.0112,0-1,1-1|C 1.6016 0.7586 -0.0357,3-2|H -0.771 1.6566 0.0162,0-1|H 1.5169 -1.7988 -0.0278,1-1|H -0.2333 -1.9334 0.0343,1-1|H 1.5574 1.8435 -0.0361,4-1|H 2.5878 0.306 -0.0748,4-1|H -1.9783 -0.5012 -0.9571,2-1|H -1.9662 -0.7845 0.6528,2-1',
  '1-hydroperoxy-1,1-dimethoxy-ethane|C4H10O4|23319860|3d|18|17|O 1.0691 -0.8426 -0.5844|O 0.1526 0.95 0.7109|O -1.179 -0.924 0.1203|O -2.2032 -0.078 0.7163,2-1|C -0.1017 -0.0533 -0.2882,0-1,1-1,2-1|C -0.5247 0.5755 -1.6238,4-1|C 1.6082 -1.5088 0.5507,0-1|C 1.1788 1.8812 0.3983,1-1|H -0.861 -0.1962 -2.3255,5-1|H -1.3461 1.2862 -1.4846,5-1|H 0.3049 1.1071 -2.1016,5-1|H 2.4826 -2.0792 0.2253,6-1|H 0.8799 -2.2081 0.9716,6-1|H 1.9296 -0.7965 1.3152,6-1|H 1.3847 2.4705 1.2962,7-1|H 0.8478 2.5692 -0.3844,7-1|H 2.1033 1.3819 0.0962,7-1|H -2.8003 -0.0897 -0.0511,3-1',
  '1-hydroperoxy-1-methoxy-acetone|C4H8O4|13542496|3d|16|15|O -1.2462 0.9271 -0.2826|O -0.5855 -1.3289 -0.1379|O 1.6001 0.0089 -1.0962|O 0.4418 -2.1524 0.4814,1-1|C -0.3547 -0.0060 0.3231,0-1,1-1|C 1.0368 0.4488 -0.094,2-2,4-1|C 1.7139 1.4643 0.792,5-1|C -2.606 0.6382 0.0141,0-1|H -0.4473 0.0285 1.4151,4-1|H 1.8806 1.0318 1.7815,6-1|H 1.0887 2.3571 0.8701,6-1|H 2.678 1.7464 0.36,6-1|H -2.9083 -0.3129 -0.4339,7-1|H -3.2251 1.4313 -0.414,7-1|H -2.7685 0.6158 1.0961,7-1|H -0.1214 -2.491 1.1983,3-1',
  '1-hydroperoxy-1-methoxy-ethylene|C3H6O3|20668049|3d|12|11|O -0.6444 0.7809 -1.0E-4|O 1.4186 -0.4327 0|O 1.8489 0.9557 0,1-1|C 0.0197 -0.4333 -1.0E-4,0-1,1-1|C -2.067 0.7664 1.0E-4,0-1|C -0.5759 -1.637 0,3-2|H -2.4129 1.8044 1.0E-4,4-1|H -2.4545 0.2835 0.903,4-1|H -2.4547 0.2836 -0.9029,4-1|H 0.0214 -2.5441 1.0E-4,5-1|H -1.6507 -1.77 0,5-1|H 2.0461 0.9999 -0.9515,2-1',
  '1-hydroperoxy-2-methoxy-ethane|C3H8O3|20603090|3d|14|13|O 1.7296 0.5019 -0.0095|O -1.7484 -0.5529 -0.0051|O -2.9416 0.2758 0.0023,1-1|C 0.6416 -0.4144 -2.0E-4,0-1|C -0.6604 0.3634 0.0063,1-1,3-1|C 2.9793 -0.1738 0.0062,0-1|H 0.6868 -1.0615 -0.8846,3-1|H 0.6958 -1.0581 0.8862,3-1|H -0.7154 1.0166 -0.8726,4-1|H -0.7183 0.998 0.8984,4-1|H 3.7759 0.5751 -0.0048,5-1|H 3.0838 -0.8078 -0.8796,5-1|H 3.0787 -0.7756 0.9147,5-1|H -3.1154 0.2089 -0.9523,2-1',
  '1-hydroperoxy-2-methoxy-propane|C4H10O3|22459485|3d|17|16|O -1.1096 0.6761 -0.4297|O 1.5951 0.5265 0.2701|O 2.9629 0.2521 -0.1344,1-1|C -0.5995 -0.4427 0.2939,0-1|C 0.8607 -0.6373 -0.0943,1-1,3-1|C -1.4336 -1.6691 -0.0439,3-1|C -2.2759 1.2945 0.1383,0-1|H -0.6521 -0.2273 1.3684,3-1|H 1.2849 -1.507 0.42,4-1|H 0.9524 -0.7774 -1.178,4-1|H -1.473 -1.8309 -1.1268,5-1|H -1.0241 -2.5671 0.4294,5-1|H -2.4674 -1.5536 0.2961,5-1|H -2.5251 2.1669 -0.4713,6-1|H -2.0667 1.6247 1.1597,6-1|H -3.123 0.6047 0.1251,6-1|H 2.9266 0.7622 -0.9617,2-1',
  '1-hydroperoxy-2-methyl-propane|C4H10O2|13651101|3d|16|15|O 1.3939 -0.3503 -0.3124|O 2.6302 0.2223 0.1926,0-1|C -0.9972 0.011 -0.3278|C 0.3669 0.5182 0.148,0-1,2-1|C -1.2939 -1.3868 0.2195,2-1|C -2.0998 0.9857 0.0801,2-1|H -0.9793 -0.0627 -1.4226,2-1|H 0.5517 1.5237 -0.2482,3-1|H 0.4002 0.5648 1.2432,3-1|H -2.2728 -1.7376 -0.1245,4-1|H -1.2993 -1.3909 1.3147,4-1|H -0.5463 -2.1117 -0.1187,4-1|H -3.0748 0.6449 -0.2842,5-1|H -1.9154 1.9797 -0.3407,5-1|H -2.161 1.0846 1.1693,5-1|H 2.8842 0.6594 -0.6381,1-1',
  '1-hydroperoxy-2-vinyloxy-ethane|C4H8O3|22616696|3d|15|14|O 1.1686 0.3956 0.1675|O -2.3386 -0.5201 -0.0969|O -3.5023 0.3487 -0.0592,1-1|C 0.0515 -0.4746 0.0323,0-1|C -1.2224 0.3479 0.0589,1-1,3-1|C 2.3393 -0.2868 0.1716,0-1|C 3.5038 0.1893 -0.2742,5-2|H 0.1132 -1.0325 -0.9114,3-1|H 0.0243 -1.2052 0.852,3-1|H -1.2118 1.0882 -0.7499,4-1|H -1.3035 0.891 1.0079,4-1|H 2.2751 -1.2819 0.592,5-1|H 4.4016 -0.4169 -0.2298,6-1|H 3.5772 1.1884 -0.6892,6-1|H -3.6306 0.3855 -1.0226,2-1',
  '1-hydroperoxy-3-hydroxy-butan-2-one|C4H8O4|23332079|3d|16|15|O 2.1523 1.1648 0.3356|O -2.23 0.5282 0.2582|O -0.1127 -0.9342 0.9772|O -2.736 -0.6285 -0.4659,1-1|C 1.4947 0.1732 -0.4381,0-1|C 0.1025 -0.0614 0.1359,2-2,4-1|C 2.331 -1.0949 -0.4424,4-1|C -1.0018 0.8526 -0.3605,1-1,5-1|H 1.3952 0.542 -1.464,4-1|H 2.5015 -1.4647 0.575,6-1|H 1.8447 -1.8889 -1.0177,6-1|H 3.3179 -0.9 -0.8755,6-1|H -1.0854 0.7835 -1.4501,7-1|H -0.7465 1.8805 -0.0869,7-1|H 2.3034 0.8016 1.225,0-1|H -2.4738 -1.286 0.2009,3-1',
  '1-hydroperoxy-3-methoxy-propane|C4H10O3|20731905|3d|17|16|O 2.394 0.4446 0.0091|O -2.4063 0.5104 0.0025|O -3.5568 -0.3773 0.0065,1-1|C 0.0016 0.4791 -0.0111|C 1.2463 -0.3929 -6.0E-4,0-1,3-1|C -1.274 -0.3486 -0.0063,1-1,3-1|C 3.5951 -0.3153 0,0-1|H 0.0109 1.1571 0.852,3-1|H 0.0144 1.1436 -0.8846,3-1|H 1.2523 -1.0306 0.891,4-1|H 1.2649 -1.0313 -0.8918,4-1|H -1.3051 -0.9888 0.8829,5-1|H -1.3152 -0.9846 -0.8981,5-1|H 4.4408 0.3776 0.0108,6-1|H 3.6558 -0.9261 -0.9059,6-1|H 3.6535 -0.9513 0.8886,6-1|H -3.7309 -0.3104 0.9609,2-1',
  '1-hydroperoxy-4-hydroxy-butan-2-one|C4H8O4|23332087|3d|16|15|O 2.8701 0.6029 -0.6327|O -2.258 0.4635 0.0215|O 0.2979 1.1669 0.4046|O -3.542 -0.1791 -0.2181,1-1|C 1.2277 -1.0369 0.0485|C 0.1001 -0.0205 0.1515,2-2,4-1|C 2.6004 -0.4319 0.3049,0-1,4-1|C -1.2961 -0.5648 -0.0802,1-1,5-1|H 1.1933 -1.4529 -0.9647,4-1|H 1.0374 -1.8374 0.7704,4-1|H 3.3826 -1.1925 0.2183,6-1|H 2.6545 0.0031 1.3079,6-1|H -1.3352 -1.0027 -1.083,7-1|H -1.4978 -1.3316 0.6749,7-1|H 2.83 0.2099 -1.5213,0-1|H -3.7917 -0.2542 0.7189,3-1',
  '1-hydroperoxyacetone|C3H6O3|21505159|3d|12|11|O -1.3676 0.4276 -0.0045|O 1.1823 1.2742 0.0015|O -2.6337 -0.2907 2.0E-4,0-1|C -0.3678 -0.5694 0.0048,0-1|C 1.0109 0.0561 0.0010,1-2,3-1|C 2.1758 -0.8978 -0.0030,4-1|H -0.4679 -1.1809 0.9075,3-1|H -0.4675 -1.1949 -0.8883,3-1|H 2.136 -1.5208 -0.8998,5-1|H 3.1135 -0.3351 -0.0049,5-1|H 2.1406 -1.5226 0.8927,5-1|H -2.801 -0.1904 0.9529,2-1',
  '1-hydroperoxyallene|C3H4O2|22377245|3d|9|8|O 1.0461 0.5426 0|O 2.3423 -0.1102 0,0-1|C 0.1261 -0.4619 0,0-1|C -1.1278 -0.1437 0,2-2|C -2.3868 0.1732 0,3-2|H 0.4943 -1.4755 -0.0014,2-1|H -2.6945 1.2113 0.0459,4-1|H -3.1494 -0.5954 -0.0463,4-1|H 2.5284 0.0329 0.944,1-1',
  '1-hydroperoxybutan-2-one|C4H8O3|14795030|3d|15|14|O -1.8841 -0.4052 -0.0079|O 0.6301 -1.3303 0.0080|O -3.1274 0.3518 -0.0071,0-1|C 1.7007 0.8334 0.0101|C 0.5076 -0.1063 0.0082,1-2,3-1|C -0.8541 0.5605 0.0075,0-1,4-1|C 3.0272 0.0959 -0.0188,3-1|H 1.6453 1.4536 0.9109,3-1|H 1.6253 1.4829 -0.8683,3-1|H -0.9394 1.1731 0.911,5-1|H -0.9312 1.1902 -0.8848,5-1|H 3.1344 -0.5551 0.8551,6-1|H 3.1104 -0.5287 -0.9144,6-1|H 3.8588 0.8072 -0.0193,6-1|H -3.3018 0.255 0.9448,2-1',
  '1-hydroperoxybutane|C4H10O2|123219|3d|16|15|O -1.7919 0.5554 4.0E-4|O -2.9968 -0.257 -0.0133,0-1|C 0.597 0.3945 0.0194|C 1.7994 -0.5452 0.0089,2-1|C -0.7169 -0.3737 0.0050,0-1,2-1|C 3.1091 0.226 -0.0203,3-1|H 0.6301 1.0445 0.9027,2-1|H 0.6327 1.0659 -0.8478,2-1|H 1.7516 -1.2022 -0.8674,3-1|H 1.7779 -1.1872 0.8971,3-1|H -0.7809 -1.0027 -0.8903,4-1|H -0.7956 -1.0114 0.8927,4-1|H 3.1761 0.8521 -0.9158,5-1|H 3.2037 0.8718 0.8586,5-1|H 3.9567 -0.4664 -0.0259,5-1|H -3.1633 -0.1722 -0.9677,1-1',
  '1-hydroperoxyethane-1,2-diol|C2H6O4|22150740|3d|12|11|O -0.6689 0.7661 -0.3543|O -0.7009 -1.5684 -0.0382|O 2.0691 0.7746 0.1501|O -2.0351 0.7956 0.1432,0-1|C -0.052 -0.3439 0.2923,0-1,1-1|C 1.3877 -0.424 -0.193,2-1,4-1|H -0.0913 -0.1898 1.3763,4-1|H 1.9056 -1.2769 0.2578,5-1|H 1.4278 -0.5352 -1.2824,5-1|H -0.3494 -1.8858 -0.8868,1-1|H 2.9819 0.6866 -0.1736,2-1|H -2.4277 0.3354 -0.6182,3-1',
  '1-hydroperoxyethanol|C2H6O3|177067|3d|11|10|O 0.6657 0.7128 0.2646|O -0.4533 -1.3611 0.1546|O 1.8851 0.0129 -0.1068,0-1|C -0.3956 -0.0264 -0.334,0-1,1-1|C -1.7019 0.6618 0.0217,3-1|H -0.2697 -0.0412 -1.4229,3-1|H -2.5556 0.1294 -0.4095,4-1|H -1.8438 0.6831 1.1083,4-1|H -1.7072 1.6985 -0.3295,4-1|H 0.1739 -1.8845 -0.3724,1-1|H 1.9752 -0.4787 0.7274,2-1',
  '1-hydroperoxyethyl(1-nitrosoethyl)amine|C4H10N2O3|23622825|3d|19|18|O -1.3102 0.7538 0.3215|O -2.3477 1.4133 -0.4568,0-1|O 1.6025 1.8618 -0.0521|N 0.1189 -1.1672 0.127|N 1.5854 0.8007 0.5826,2-2|C -1.1638 -0.5535 -0.2412,0-1,3-1|C 1.2849 -0.3807 -0.297,3-1,4-1|C -2.2855 -1.4371 0.3011,5-1|C 2.5155 -1.2912 -0.2851,6-1|H -1.2354 -0.4958 -1.3349,5-1|H 1.145 -0.0231 -1.3254,6-1|H 0.1639 -2.0978 -0.289,3-1|H -2.2649 -1.4733 1.3966,7-1|H -3.266 -1.0378 0.0203,7-1|H -2.2156 -2.4594 -0.0853,7-1|H 2.7209 -1.6836 0.7183,8-1|H 3.409 -0.7476 -0.6146,8-1|H 2.3827 -2.1434 -0.9613,8-1|H -3.044 1.3325 0.2171,1-1',
  '1-hydroperoxyethylamine|C2H7NO2|19826483|3d|12|11|O 0.7184 0.5511 -0.414|O 1.9218 0.0158 0.2055,0-1|N -0.6632 -1.3898 -0.1383|C -0.3782 -0.0263 0.299,0-1,2-1|C -1.5988 0.8493 0.0477,3-1|H -0.1593 -0.0218 1.3735,3-1|H -1.8344 0.9067 -1.0214,4-1|H -2.479 0.4763 0.5815,4-1|H -1.4037 1.8755 0.3787,4-1|H -0.8605 -1.3914 -1.1382,2-1|H 0.1709 -1.9615 -0.0128,2-1|H 2.0819 -0.6695 -0.4655,1-1',
  '1-hydroperoxyperoxybut-2-yne|C4H6O4|23549492|3d|14|13|O -0.636 0.2867 -0.6726|O -1.9659 0.7967 -0.3805,0-1|O -2.6435 -0.0607 0.5742,1-1|O -3.1902 -1.2266 -0.0913,2-1|C 0.1725 0.7068 0.4173,0-1|C 1.545 0.2414 0.2214,4-1|C 4.0454 -0.6046 -0.1311|C 2.6727 -0.1398 0.0625,5-3,6-1|H 0.1505 1.8005 0.4794,4-1|H -0.2232 0.2974 1.3529,4-1|H 4.7531 0.2255 -0.0455,6-1|H 4.1681 -1.0545 -1.1209,6-1|H 4.3114 -1.356 0.6185,6-1|H -2.3962 -1.7775 0.0127,3-1',
  '1-hydroperoxyprop-1-yne|C3H4O2|20444136|3d|9|8|O 1.4037 0.5938 0|O 2.0529 -0.7039 0,0-1|C -2.4959 -0.2555 0|C -1.0669 0.0552 -1.0E-4,2-1|C 0.1062 0.3104 1.0E-4,0-1,3-3|H -2.6879 -1.204 -0.5105,2-1|H -2.8763 -0.3373 1.0226,2-1|H -3.0643 0.5268 -0.512,2-1|H 2.9615 -0.3579 -2.0E-4,1-1',
  '1-hydroperoxypropan-1-ol|C3H8O3|14819037|3d|14|13|O 0.6822 0.7773 0.3545|O 0.7536 -1.5554 0.0378|O 2.046 0.8309 -0.1472,0-1|C -1.3644 -0.4692 0.1865|C 0.0817 -0.3432 -0.291,0-1,1-1,3-1|C -2.1993 0.7595 -0.1406,3-1|H -1.8233 -1.3591 -0.2605,3-1|H -1.3801 -0.6263 1.2724,3-1|H 0.1068 -0.2012 -1.3783,4-1|H -1.8129 1.6513 0.3625,5-1|H -2.2101 0.949 -1.2186,5-1|H -3.2328 0.611 0.188,5-1|H 1.5074 -1.6368 -0.5707,1-1|H 2.4499 0.3827 0.6154,2-1',
  '1-hydroperoxypropan-2-ol|C3H8O3|14819038|3d|14|13|O -1.1766 -1.3057 -0.2316|O 1.3749 -0.3519 0.2923|O 2.6067 0.2486 -0.1893,1-1|C -0.9995 -0.0119 0.3435,0-1|C 0.3433 0.5382 -0.1202,1-1,3-1|C -2.1489 0.8828 -0.0948,3-1|H -0.9972 -0.1364 1.4319,3-1|H 0.3693 0.6089 -1.2142,4-1|H 0.5241 1.5293 0.3105,4-1|H -3.1064 0.4648 0.2342,5-1|H -2.0488 1.89 0.3206,5-1|H -2.1968 0.9549 -1.1869,5-1|H -2.0291 -1.6519 0.0831,0-1|H 2.692 -0.3162 -0.9764,2-1',
  '1-hydroperoxypropane|C3H8O2|123234|3d|13|12|O 1.2035 -0.5266 -0.0031|O 2.3565 0.358 -0.0010,0-1|C -1.1901 -0.5114 0.0031|C 0.0737 0.3349 0.0048,0-1,2-1|C -2.4436 0.3451 -0.0038,2-1|H -1.1879 -1.1743 -0.8706,2-1|H -1.1933 -1.1695 0.8803,2-1|H 0.1037 0.9766 -0.8833,3-1|H 0.1087 0.9668 0.8997,3-1|H -2.4787 0.9819 -0.8935,4-1|H -3.336 -0.2886 -0.0044,4-1|H -2.4842 0.9881 0.8812,4-1|H 2.5331 0.2939 -0.9551,1-1',
  '1-hydroperoxypropylamine|C3H9NO2|17935272|3d|15|14|O 0.7151 0.6652 -0.4884|O 1.9326 1.0115 0.2297,0-1|N 0.7313 -1.6802 -0.0135|C -1.3779 -0.4608 -0.1237|C 0.1046 -0.3887 0.2617,0-1,2-1,3-1|C -2.1056 0.853 0.1342,3-1|H -1.4768 -0.6958 -1.1913,3-1|H -1.8762 -1.2607 0.4374,3-1|H 0.1826 -0.1644 1.3332,4-1|H -2.0298 1.1416 1.1874,5-1|H -3.167 0.7497 -0.1133,5-1|H -1.6977 1.6644 -0.4764,5-1|H 0.2889 -2.404 0.5515,2-1|H 1.7073 -1.6457 0.2771,2-1|H 1.5643 1.7919 0.6781,1-1',
  '1-hydroperoxyvinylamine|C2H5NO2|18739453|3d|10|9|O 0.6384 0.827 -3.0E-4|O 1.8323 -0.0041 1.0E-4,0-1|N -0.3115 -1.3745 -1.0E-4|C -0.4766 -0.0169 2.0E-4,0-1,2-1|C -1.6825 0.5685 0,3-2|H -1.1177 -1.9867 -5.0E-4,2-1|H 0.6244 -1.759 -0.0020,2-1|H -1.7808 1.6492 0,4-1|H -2.5956 -0.0179 0,4-1|H 2.0153 0.0839 0.9514,1-1',
  '1-hydroxy-1,2-dimethyl-guanidine|C3H9N3O|17845826|3d|16|15|O 1.9685 -0.8768 0.1683|N 1.0538 0.1361 -0.0845,0-1|N -1.2074 0.7283 0.0388|N -0.5335 -1.559 -0.107|C -0.2947 -0.1996 -0.0433,1-1,2-2,3-1|C 1.6143 1.4655 -0.0458,1-1|C -2.6009 0.3054 0.0735,2-1|H 1.593 1.8566 0.976,5-1|H 1.0513 2.1458 -0.6928,5-1|H 2.6527 1.4625 -0.393,5-1|H -1.4693 -1.9481 -0.0903,3-1|H 0.2351 -2.2177 -0.1714,3-1|H -2.8095 -0.3201 0.9477,6-1|H -2.8827 -0.2249 -0.8421,6-1|H -3.2389 1.1917 0.1468,6-1|H 2.2776 -1.0928 -0.7283,0-1',
  '1-hydroxy-1,3,3-trimethyl-urea|C4H10N2O2|22900760|3d|18|17|O -1.2298 1.5359 0.2677|O -0.0529 -1.8003 -0.2597|N 1.2073 0.1129 -0.0281|N -1.1755 0.1495 0.065,0-1|C -0.0131 -0.575 -0.084,1-2,2-1,3-1|C 2.4316 -0.5089 0.4609,2-1|C 1.3414 1.5031 -0.4556,2-1|C -2.5088 -0.4172 0.0338,3-1|H 2.8406 0.1007 1.2716,5-1|H 3.1512 -0.5692 -0.3604,5-1|H 2.2279 -1.5154 0.8364,5-1|H 1.2674 2.1538 0.42,6-1|H 0.5869 1.762 -1.2026,6-1|H 2.3232 1.6427 -0.9197,6-1|H -3.0019 -0.2093 0.9878,7-1|H -2.4784 -1.497 -0.1301,7-1|H -3.0726 0.0568 -0.7748,7-1|H -1.239 1.5717 1.2395,0-1',
  '1-hydroxy-1,3-dimethyl-urea|C3H8N2O2|135731|3d|15|14|O 1.3218 1.5281 -0.0019|O -0.4743 -1.569 -0.0026|N 1.0381 0.156 -4.0E-4,0-1|N -1.2348 0.6097 -7.0E-4|C -0.2384 -0.3588 -0.0039,1-2,2-1,3-1|C 2.2322 -0.6615 0.0051,2-1|C -2.6446 0.2956 0.0044,3-1|H -0.9573 1.5854 -0.0447,3-1|H 2.8137 -0.4266 0.9011,5-1|H 2.825 -0.4204 -0.8819,5-1|H 1.9871 -1.7263 2.0E-4,5-1|H -3.1801 1.1124 0.4937,6-1|H -2.8265 -0.6428 0.5343,6-1|H -2.98 0.203 -1.0316,6-1|H 1.4142 1.69 0.9525,0-1',
  '1-hydroxy-1,3-dimethylol-urea|C3H8N2O4|18615734|3d|17|16|O 1.2443 1.6395 -0.1598|O 3.0098 -0.2392 0.9239|O -3.1165 -0.0392 0.9944|O -0.366 -1.5518 -0.3661|N 1.0434 0.2546 -0.2421,0-1|N -1.2529 0.5768 -0.2674|C -0.2017 -0.3319 -0.2938,3-2,4-1,5-1|C 2.2823 -0.4946 -0.267,1-1,4-1|C -2.6427 0.1859 -0.322,2-1,5-1|H 2.8715 -0.1577 -1.1255,7-1|H 2.0928 -1.5683 -0.3484,7-1|H -1.0327 1.5639 -0.1776,5-1|H -2.755 -0.7297 -0.9095,8-1|H -3.2095 1.0017 -0.7783,8-1|H 1.3617 1.743 0.7999,0-1|H 3.8419 -0.7383 0.8623,1-1|H -4.0546 -0.2845 0.9219,2-1',
  '1-hydroxy-1-isopropyl-urea|C4H10N2O2|17877916|3d|18|17|O -0.192 -1.6652 2.0E-4|O 1.541 1.4693 0.0028|N 0.0582 -0.2867 9.0E-4,0-1|N 2.3438 -0.6668 -0.0052|C -1.1551 0.5019 -2.0E-4,2-1|C -1.9559 0.1923 1.2575,4-1|C -1.9581 0.198 -1.2584,4-1|C 1.3182 0.2572 0.0023,1-2,2-1,3-1|H -0.8964 1.5667 0.0017,4-1|H -2.2855 -0.852 1.2922,5-1|H -1.3591 0.3817 2.1566,5-1|H -2.8496 0.8234 1.3089,5-1|H -2.297 -0.8433 -1.2924,6-1|H -1.3594 0.3821 -2.1573,6-1|H -2.8466 0.8365 -1.31,6-1|H -0.0797 -1.8657 -0.9446,0-1|H 2.157 -1.6639 -0.0051,3-1|H 3.3156 -0.3759 -0.0078,3-1',
  '1-hydroxy-1-keto-N-methyl-propan-2-imine oxide|C4H7NO3|45086575|3d|15|14|O 2.3174 -0.3043 -0.0309|O -1.9803 -0.3952 -0.9343|O -1.6149 1.0273 0.8348|N 1.1643 0.2432 -0.0657,0-1|C 0.0775 -0.4757 0.1064,3-2|C 0.1896 -1.948 0.3362,4-1|C 1.1212 1.6972 -0.309,3-1|C -1.2746 0.1556 0.0624,1-1,2-2,4-1|H 0.5437 -2.4357 -0.5763,5-1|H -0.7836 -2.3684 0.6048,5-1|H 0.8867 -2.1528 1.1537,5-1|H 0.7894 2.1937 0.6056,6-1|H 0.4448 1.9016 -1.1422,6-1|H 2.1252 2.0447 -0.5682,6-1|H -2.8805 -0.0127 -1.0079,1-1',
  '1-hydroxy-1-methoxy-acetone|C4H8O3|13542497|3d|15|14|O 1.1411 0.6519 0.3654|O 0.6421 -1.5808 -0.2041|O -1.8598 -0.8369 0.4169|C 0.3224 -0.216 -0.4045,0-1,1-1|C -1.1273 0.0485 -0.0236,2-2,3-1|C -1.6422 1.4499 -0.2334,4-1|C 2.5238 0.4833 0.0832,0-1|H 0.4368 0.0093 -1.4707,3-1|H -2.7142 1.483 -0.0192,5-1|H -1.1267 2.1393 0.4393,5-1|H -1.4844 1.7468 -1.2732,5-1|H 2.8684 -0.5045 0.4027,6-1|H 3.0813 1.2384 0.6441,6-1|H 2.7209 0.6271 -0.9837,6-1|H 0.2973 -1.8409 0.667,1-1',
  '1-hydroxy-1-methyl-3-(methylamino)urea|C3H9N3O2|20612730|3d|17|16|O -1.5588 1.6156 0.0687|O -0.119 -1.6615 6.0E-4|N -1.4237 0.2243 -0.0281,0-1|N 0.8618 0.4085 0.3017|N 2.1316 -0.1292 0.4259,3-1|C -0.2205 -0.4352 0.0884,1-2,2-1,3-1|C -2.6851 -0.4449 -0.2636,2-1|C 3.0136 0.4224 -0.5936,4-1|H 0.7435 1.4124 0.3937,3-1|H -3.3617 -0.2189 0.5655,6-1|H -2.555 -1.527 -0.3413,6-1|H -3.1154 -0.0623 -1.1934,6-1|H 2.4759 0.1353 1.3483,4-1|H 2.6604 0.1701 -1.5992,7-1|H 4.0158 -0.0018 -0.4784,7-1|H 3.0957 1.5114 -0.5089,7-1|H -1.7703 1.7068 1.0135,0-1',
  '1-hydroxy-1-methyl-guanidine|C2H7N3O|18717719|3d|13|12|O -1.168 1.288 -0.054|N -0.6589 0.0016 0.0367,0-1|N 1.4058 1.0913 0.0336|N 1.356 -1.24 -0.0435|C -1.6539 -1.0422 0.0196,1-1|C 0.7189 -0.0988 0.0075,1-1,2-1,3-2|H -2.5978 -0.694 0.4518,4-1|H -1.3201 -1.907 0.6013,4-1|H -1.8423 -1.3661 -1.0083,4-1|H 2.4195 1.1182 0.0148,2-1|H 0.9178 1.9794 0.0711,2-1|H -1.3148 1.5112 0.8813,0-1|H 2.3643 -1.0508 -0.0566,3-1',
  '1-hydroxy-1-methyl-urea|C2H6N2O2|81934|3d|12|11|O -1.3115 -1.2463 0.0018|O 1.3325 1.1699 0.0012|N -0.6339 -0.0201 6.0E-4,0-1|N 1.4104 -1.1108 -0.0032|C -1.5314 1.1148 -0.0026,2-1|C 0.7339 0.0925 0.0022,1-2,2-1,3-1|H -2.1577 1.0641 -0.8978,4-1|H -0.9806 2.0585 0.0023,4-1|H -2.1677 1.06 0.8852,4-1|H 2.4242 -1.146 -0.0053,3-1|H 0.9143 -1.9956 -0.0037,3-1|H -1.4506 -1.3719 -0.9524,0-1',
  '1-hydroxy-1-nitroso-guanidine|CH4N4O2|296575|3d|11|10|O -0.5662 -1.5174 -0.0016|O -2.4068 0.2286 7.0E-4|N -0.2781 -0.1536 6.0E-4,0-1|N 1.95 -0.8824 0.0012|N 1.5105 1.409 -0.0011|N -1.2814 0.7399 0,1-2,2-1|C 1.0719 0.176 1.0E-4,2-1,3-1,4-2|H 2.9538 -0.7376 0.0012,3-1|H 1.6181 -1.8407 -7.0E-4,3-1|H -0.6091 -1.7144 0.9501,0-1|H 2.5363 1.3904 -0.0011,4-1',
  '1-hydroxy-1-propargyl-urea|C4H6N2O2|22903034|3d|14|13|O -0.4547 1.8624 0.0924|O -1.1926 -1.6206 -0.2986|N -0.3377 0.5126 -0.2641,0-1|N -2.4044 0.0498 0.6756|C 0.8991 0.2224 -0.9569,2-1|C -1.2931 -0.4326 0.0139,1-2,2-1,3-1|C 1.9564 -0.1458 -0.0158,4-1|C 2.8271 -0.4482 0.7535,6-3|H 0.7279 -0.611 -1.6474,4-1|H 1.1857 1.096 -1.5521,4-1|H -2.484 1.0285 0.9301,3-1|H -3.174 -0.5607 0.9286,3-1|H -0.0133 1.8557 0.9588,0-1|H 3.5992 -0.7164 1.4361,7-1',
  '1-hydroxy-1-propyl-urea|C4H10N2O2|148622|3d|18|17|O 0.6027 1.8553 -0.0149|O 1.1834 -1.6698 -0.1824|N 0.3977 0.4877 -0.2114,0-1|N 2.5708 0.0394 0.4187|C -0.9587 0.1893 -0.6553,2-1|C -1.8683 -0.0526 0.5465,4-1|C -3.2861 -0.3875 0.1095,5-1|C 1.3585 -0.4619 -0.0107,1-2,2-1,3-1|H -1.3217 1.0203 -1.2702,4-1|H -0.9308 -0.7122 -1.2778,4-1|H -1.4749 -0.8734 1.1581,5-1|H -1.8876 0.837 1.1874,5-1|H -3.7195 0.4304 -0.4749,6-1|H -3.3038 -1.2949 -0.5024,6-1|H -3.9226 -0.5548 0.9841,6-1|H 0.3308 1.9452 0.9143,0-1|H 3.3587 -0.5721 0.604,3-1|H 2.7108 1.0341 0.5604,3-1',
  '1-hydroxy-2,3-dimethyl-guanidine|C3H9N3O|22977244|3d|16|15|O 0.917 2.1777 -0.0262|N -1.0911 -0.7955 -0.0067|N -0.1824 1.3471 0.0286,0-1|N 1.2821 -0.4719 0.0106|C 0.0602 -0.0134 0.0099,1-1,2-1,3-2|C -2.4595 -0.3289 -0.0081,1-1|C 1.4737 -1.9152 -0.0082,3-1|H -0.9882 -1.8061 -0.0206,1-1|H -2.6692 0.2667 0.8855,5-1|H -3.1416 -1.1846 -0.0099,5-1|H -2.6662 0.2682 -0.9013,5-1|H -1.0941 1.78 -0.0581,2-1|H 1.0538 -2.3647 -0.9139,6-1|H 1.0439 -2.3894 0.8802,6-1|H 2.5468 -2.1304 -0.0052,6-1|H 0.681 2.8621 0.6226,0-1',
  '1-hydroxy-2-isopropyl-guanidine|C4H11N3O|447029|3d|19|18|O -2.4228 -1.2591 0.3047|N 0.1533 -0.4411 0.0798|N -2.1394 0.0731 0.0942,0-1|N -0.7026 1.6961 -0.5835|C 1.5078 0.0221 -0.1908,1-1|C 2.0681 0.6712 1.0659,4-1|C 2.3537 -1.1602 -0.6398,4-1|C -0.818 0.398 -0.1306,1-2,2-1,3-1|H 1.5497 0.7388 -1.0185,4-1|H 3.0975 1.008 0.9047,5-1|H 1.474 1.5409 1.3651,5-1|H 2.0693 -0.0306 1.9075,5-1|H 3.3818 -0.8499 -0.8533,6-1|H 1.9383 -1.6109 -1.5478,6-1|H 2.3855 -1.9403 0.129,6-1|H -2.9136 0.6745 -0.1656,2-1|H -1.5293 2.2688 -0.7181,3-1|H 0.1856 2.1468 -0.7657,3-1|H -3.2014 -1.2074 0.8846,0-1',
  '1-hydroxy-2-methyl-guanidine|C2H7N3O|14685499|3d|13|12|O -2.0247 -0.8211 -0.0824|N -1.359 0.3734 0.0888,0-1|N 0.6841 -0.7862 0.0469|N 0.5448 1.6034 -0.0549|C 0.0179 0.3308 0.0244,1-1,2-2,3-1|C 2.1368 -0.7004 -0.0228,2-1|H -1.8968 1.2241 -0.0363,1-1|H 2.5484 -0.155 0.8328,5-1|H 2.4675 -0.2344 -0.9569,5-1|H 2.5539 -1.712 0.0032,5-1|H -0.0589 2.4185 -0.0622,3-1|H 1.5427 1.7738 -0.1074,3-1|H -2.826 -0.6801 0.4497,0-1',
  '1-hydroxy-2-propyl-guanidine|C4H11N3O|10909548|3d|19|18|O -2.0258 -1.7219 0.077|N 0.1132 -0.0602 0.2145|N -2.2103 -0.357 0.0294,0-1|N -1.3856 1.7289 -0.3263|C 2.5356 0.1246 0.4362|C 1.237 0.8641 0.1394,1-1,4-1|C 2.8084 -0.9997 -0.5528,4-1|C -1.0726 0.4213 -0.0174,1-2,2-1,3-1|H 3.3685 0.8365 0.4092,4-1|H 2.5007 -0.2945 1.4489,4-1|H 1.1213 1.6683 0.8759,5-1|H 1.302 1.3142 -0.8588,5-1|H 3.7747 -1.4656 -0.3344,6-1|H 2.0426 -1.7795 -0.4971,6-1|H 2.8403 -0.6199 -1.579,6-1|H -3.1254 -0.0242 -0.2536,2-1|H -2.3466 2.0109 -0.4874,3-1|H -0.6794 2.452 -0.4027,3-1|H -2.8119 -2.0116 0.5701,0-1',
  '1-hydroxy-3-(2-hydroxyethyl)-1-methyl-urea|C4H10N2O3|22900682|3d|19|18|O -2.8927 1.0341 -0.6933|O 1.8035 1.6442 0.2779|O 0.5889 -1.6921 -0.1814|N -0.4733 0.1993 0.6059|N 1.7509 0.2809 -0.0411,1-1|C -1.7577 -0.4165 0.845,3-1|C -2.6531 -0.3313 -0.3776,0-1,5-1|C 0.6218 -0.4929 0.1032,2-2,3-1,4-1|C 3.0117 -0.2257 -0.5386,4-1|H -2.2081 0.1234 1.6844,5-1|H -1.6115 -1.4614 1.1364,5-1|H -0.3666 1.1895 0.8041,3-1|H -3.6143 -0.8151 -0.1786,6-1|H -2.1862 -0.81 -1.2445,6-1|H 3.282 0.3313 -1.4401,8-1|H 2.9488 -1.2907 -0.775,8-1|H 3.7781 -0.0672 0.2255,8-1|H -3.4716 1.0487 -1.4745,0-1|H 1.6051 2.036 -0.5897,1-1',
  '1-hydroxy-3-(2-hydroxyethylamino)urea|C3H9N3O3|23526193|3d|18|17|O 4.1503 -0.2043 0.687|O -1.5796 1.3415 0.1473|O -3.7951 -0.1433 0.5115|N 0.7743 0.1667 -0.7303|N -0.4002 -0.539 -0.5318,3-1|N -2.6026 -0.725 0.06,2-1|C 1.8374 -0.3782 0.1028,3-1|C 3.1481 0.347 -0.1571,0-1,6-1|C -1.5327 0.1345 -0.0894,1-2,4-1,5-1|H 1.579 -0.2839 1.1654,6-1|H 1.9768 -1.4503 -0.0881,6-1|H 3.0581 1.4156 0.0652,7-1|H 3.4671 0.2262 -1.1978,7-1|H 1.0207 0.0621 -1.714,3-1|H -0.4159 -1.5326 -0.7381,4-1|H 4.9753 0.276 0.5015,0-1|H -2.6523 -1.6725 -0.2949,5-1|H -3.7252 -0.3256 1.464,2-1',
  '1-hydroxy-3-(isopropylideneamino)urea|C4H9N3O2|283025|3d|18|17|O 1.5861 -1.4188 -0.0024|O 3.6475 0.315 0.0068|N -0.9905 -0.4921 0|N 0.0751 0.3368 -0.0036,2-1|N 2.3217 0.7687 -3.0E-4,1-1|C -2.1714 0.0477 9.0E-4,2-2|C -3.3635 -0.8772 0.0042,5-1|C -2.456 1.5304 -9.0E-4,5-1|C 1.351 -0.2105 -0.0046,0-2,3-1,4-1|H -3.9688 -0.6892 -0.8867,6-1|H -3.0444 -1.9231 0.0052,6-1|H -3.9659 -0.6864 0.8965,6-1|H -2.0302 1.9883 -0.8978,7-1|H -3.5347 1.71 6.0E-4,7-1|H -2.0271 1.9911 0.8931,7-1|H -0.0699 1.3394 -0.0043,3-1|H 2.1634 1.7618 -0.1252,4-1|H 4.0645 0.9852 -0.5606,1-1',
  '1-hydroxy-3-(ketocarbamoylamino)urea|C2H4N4O4|10290872|3d|14|13|O -1.7149 -1.3864 -0.3177|O -4.0051 0.0212 -0.1551|O 1.8835 1.7156 -0.2822|O 3.086 -1.3741 0.109|N -0.4978 0.4672 0.3539|N 0.701 -0.1943 0.2799,4-1|N -2.7719 0.6102 0.1552,1-1|N 3.1442 -0.1635 -0.1328,3-2|C -1.6674 -0.2081 0.0355,0-2,4-1,6-1|C 1.8424 0.5123 -0.0456,2-2,5-1,7-1|H -0.4847 1.4335 0.6625,4-1|H 0.6998 -1.1887 0.4828,5-1|H -2.7895 1.5141 0.6122,6-1|H -4.1012 0.3016 -1.0811,1-1',
  '1-hydroxy-3-(methylamino)acetone|C4H9NO2|20557435|3d|16|15|O 2.9346 0.0078 -0.0211|O 0.5884 -1.2927 0.0143|N -1.8461 -0.3599 -0.0118|C -0.8036 0.6509 0.0183,2-1|C 0.527 -0.0631 0.0039,1-2,3-1|C 1.7697 0.8058 0.0067,0-1,4-1|C -3.17 0.2513 -0.0103,2-1|H -0.8623 1.2581 0.9275,3-1|H -0.8552 1.2939 -0.8663,3-1|H -1.7611 -0.964 0.8057,2-1|H 1.776 1.4134 0.9158,5-1|H 1.757 1.4466 -0.8792,5-1|H -3.3137 0.885 -0.8913,6-1|H -3.3347 0.8486 0.8923,6-1|H -3.9331 -0.5326 -0.0401,6-1|H 3.6967 0.6117 -0.0178,0-1',
  '1-hydroxy-3-(methylamino)urea|C2H7N3O2|23526200|3d|14|13|O 0.5892 1.3564 0.0664|O 2.8053 -0.1641 0.2188|N -0.7074 -0.5283 -0.3278|N -1.882 0.1979 -0.4263,2-1|N 1.5502 -0.7398 -0.0212,1-1|C 0.4865 0.1382 -0.0785,0-2,2-1,4-1|C -2.8419 -0.2602 0.5686,3-1|H -0.7393 -1.5331 -0.4676,2-1|H -2.2568 0.029 -1.3591,3-1|H -2.4607 -0.1082 1.5841,6-1|H -3.0855 -1.3198 0.4356,6-1|H -3.7688 0.3138 0.4736,6-1|H 1.4798 -1.7481 0.0481,4-1|H 3.1336 -0.0819 -0.6927,1-1',
  '1-hydroxy-3-isopropyl-urea|C4H10N2O2|276757|3d|18|17|O -0.9587 -1.0819 -0.8131|O -3.1679 0.1353 0.135|N 0.3882 0.4976 0.2177|N -1.8898 0.6377 0.4146,1-1|C 1.6479 -0.06 -0.2113,2-1|C 2.1337 -1.1016 0.7882,4-1|C 2.6817 1.0421 -0.4066,4-1|C -0.8352 -0.0693 -0.1245,0-2,2-1,3-1|H 1.4915 -0.5578 -1.176,4-1|H 3.0799 -1.5458 0.4621,5-1|H 2.2879 -0.6593 1.7789,5-1|H 1.4029 -1.9099 0.8996,5-1|H 2.3319 1.7762 -1.1407,6-1|H 3.6309 0.6302 -0.7649,6-1|H 2.8738 1.5783 0.5295,6-1|H 0.3919 1.2896 0.8538,2-1|H -1.833 1.5631 0.8228,3-1|H -3.3242 -0.3923 0.9366,1-1',
  '1-hydroxy-3-isopropylidene-urea|C4H8N2O2|419874|3d|16|15|O 1.2015 1.2397 -0.7855|O 2.7629 -0.726 0.1592|N -0.5259 0.5857 0.5895|N 1.4487 -0.5606 0.6139,1-1|C -1.5029 -0.06 0.0286,2-2|C -2.9373 -0.0333 0.4984,4-1|C -1.187 -0.9229 -1.1667,4-1|C 0.74 0.4774 0.0626,0-2,2-1,3-1|H -3.5772 0.3338 -0.3082,5-1|H -3.2461 -1.0439 0.7775,5-1|H -3.0345 0.6263 1.3645,5-1|H -2.1143 -1.329 -1.5831,6-1|H -0.701 -0.341 -1.9544,6-1|H -0.5574 -1.7669 -0.873,6-1|H 1.0958 -1.2303 1.2875,3-1|H 2.7961 -1.6938 0.0732,1-1',
  '1-hydroxy-3-methoxy-1-methyl-urea|C3H8N2O3|20576493|3d|16|15|O 2.1022 0.3609 -0.0020|O -1.4897 -1.6622 -0.0033|O -0.2197 1.684 -0.0015|N -1.4311 -0.2622 -6.0E-4,1-1|N 0.8781 -0.3318 0.0012,0-1|C -0.2551 0.4511 -0.0040,2-2,3-1,4-1|C -2.7413 0.3522 0.0061,3-1|C 3.1565 -0.5919 0.0041,0-1|H -3.2842 0.0293 -0.8867,6-1|H -2.6714 1.4426 0.0141,6-1|H -3.2805 0.0157 0.8961,6-1|H 0.8877 -1.3456 0.0012,4-1|H 4.1073 -0.0519 0.0023,7-1|H 3.1119 -1.2202 -0.8913,7-1|H 3.11 -1.2109 0.9059,7-1|H -1.5586 -1.8338 -0.958,1-1',
  '1-hydroxy-3-methyl-1-(methylcarbamoyl)urea|C4H9N3O3|12480937|3d|19|18|O 0.0667 1.8117 -0.0154|O -1.3173 -1.5011 -0.0060|O 1.3087 -1.5002 -0.0060|N -0.0066 0.4082 -0.0114,0-1|N -2.3375 0.573 0.0043|N 2.3255 0.5716 0.0046|C -1.2321 -0.2713 -0.0094,1-2,3-1,4-1|C 1.2182 -0.2705 -0.0095,2-2,3-1,5-1|C -3.705 0.1061 0.0243,4-1|C 3.6795 0.0724 0.0245,5-1|H -2.1737 1.5745 0.0352,4-1|H 2.175 1.5749 0.0389,5-1|H -4.3038 0.7675 -0.6061,8-1|H -4.0677 0.1553 1.0539,8-1|H -3.7721 -0.9213 -0.3416,8-1|H 3.9212 -0.2362 1.0448,9-1|H 4.3517 0.8734 -0.291,9-1|H 3.7734 -0.7842 -0.648,9-1|H 0.0079 1.9913 0.9386,0-1',
  '1-hydroxy-3-methyl-urea|C2H6N2O2|96412|3d|12|11|O -2.3765 -0.0442 -0.0068|O -0.0599 1.3321 0.0018|N 1.1477 -0.6461 0.0027|N -1.1419 -0.7075 0.0026,0-1|C -0.0251 0.1019 0.0062,1-2,2-1,3-1|C 2.4557 -0.0363 -0.0065,2-1|H 1.0811 -1.6583 -0.0396,2-1|H 3.1706 -0.7402 0.4254,5-1|H 2.4479 0.8919 0.5706,5-1|H 2.7289 0.1791 -1.0426,5-1|H -1.1504 -1.703 0.1902,3-1|H -2.5686 -0.0525 -0.9598,0-1',
  '1-hydroxy-3-propyl-urea|C4H10N2O2|269504|3d|18|17|O -1.0506 -1.25 -0.5369|O -3.1239 0.4613 -0.3532|N 0.2758 0.1669 0.7311|N -1.8925 0.7507 0.2501,1-1|C 1.4518 -0.6584 0.7236,2-1|C 2.3681 -0.3526 -0.4551,4-1|C 2.8774 1.0817 -0.4478,5-1|C -0.9061 -0.1997 0.0883,0-2,2-1,3-1|H 1.1528 -1.7118 0.6939,4-1|H 1.9762 -0.4862 1.6695,4-1|H 3.2253 -1.0351 -0.4258,5-1|H 1.8404 -0.5378 -1.3982,5-1|H 3.4047 1.3059 0.4849,6-1|H 3.5753 1.2367 -1.2769,6-1|H 2.0587 1.7989 -0.563,6-1|H 0.3061 1.056 1.2208,2-1|H -1.7533 1.6932 0.5944,3-1|H -3.5989 0.0758 0.4025,1-1',
  '1-hydroxy-N,N-dimethyl-ethanamine oxide|C4H11NO2|22614080|3d|18|17|O 1.5007 -1.2237 0.0030|O -0.6908 0.0378 1.3948|N -0.6285 0.0222 0.0249,1-1|C 0.8287 -0.0418 -0.4377,0-1,2-1|C -1.3156 1.2476 -0.5162,2-1|C -1.3619 -1.1959 -0.4754,2-1|C 1.6673 1.1538 0.0066,3-1|H 0.781 -0.0751 -1.5329,3-1|H -0.8726 2.1258 -0.0422,4-1|H -1.186 1.2604 -1.601,4-1|H -2.3729 1.181 -0.2445,4-1|H -0.8864 -2.0788 -0.0407,5-1|H -2.3984 -1.1229 -0.1342,5-1|H -1.3027 -1.2045 -1.5666,5-1|H 1.6748 1.2456 1.0978,6-1|H 2.7101 1.0292 -0.306,6-1|H 1.3026 2.0936 -0.4158,6-1|H 2.3712 -1.2457 -0.4299,0-1',
  '1-hydroxy-N-(1-hydroxyethyl)ethanamine oxide|C4H11NO3|18519471|3d|19|18|O 1.3875 1.3648 -0.2871|O -1.4213 1.3303 -0.3239|O 0.0013 -1.0444 -1.1102|N 0.0049 -0.6096 0.183,2-1|C 1.2615 0.1732 0.4783,0-1,3-1|C -1.2497 0.1756 0.4924,1-1,3-1|C 2.4988 -0.6923 0.2729,4-1|C -2.483 -0.6977 0.2946,5-1|H 0.0079 -1.4116 0.8429,3-1|H 1.1735 0.4442 1.5365,4-1|H -1.1641 0.4771 1.542,5-1|H 2.6491 -0.922 -0.7876,6-1|H 3.396 -0.1619 0.6092,6-1|H 2.4219 -1.635 0.8233,6-1|H -2.6242 -0.9573 -0.7604,7-1|H -2.41 -1.6249 0.8712,7-1|H -3.3839 -0.1596 0.6084,7-1|H 2.1917 1.8222 0.0121,0-1|H -0.6348 1.8875 -0.2026,1-1',
  '1-hydroxy-N-methyl-N-methylol-methanamine oxide|C3H9NO3|23520312|3d|16|15|O -0.0031 0.4294 -1.3962|O -2.1395 -0.8738 0.0069|O 2.1317 -0.888 0.0058|N -3.0E-4 0.3513 -0.0272,0-1|C -0.7779 -0.8657 0.4098,1-1,3-1|C 1.424 0.2546 0.4625,2-1,3-1|C -0.635 1.5922 0.5384,3-1|H -0.2778 -1.7335 -0.0321,4-1|H -0.7197 -0.9078 1.5025,4-1|H 1.9358 1.1557 0.108,5-1|H 1.386 0.2452 1.5569,5-1|H -0.034 2.4467 0.2155,6-1|H -1.6469 1.6664 0.1317,6-1|H -0.6475 1.5031 1.6275,6-1|H -2.5308 -1.6979 0.3433,1-1|H 3.0269 -0.8375 0.3821,2-1',
  '1-hydroxyacetone|C3H6O2|8299|3d|11|10|O -1.9299 0.0222 -0.0043|O 0.4259 1.3142 0.0015|C -0.7669 -0.7784 0.0050,0-1|C 0.4766 0.0852 0.0010,1-2,2-1|C 1.7943 -0.6433 -0.0031,3-1|H -0.7736 -1.3887 0.9119,2-1|H -0.7706 -1.4259 -0.8761,2-1|H 2.6154 0.0789 -0.0047,4-1|H 1.872 -1.2646 0.8925,4-1|H 1.8672 -1.2631 -0.9001,4-1|H -1.9509 0.4978 -0.8523,0-1',
  '1-hydroxyallylcarbamic acid|C4H7NO3|18539701|3d|15|14|O -1.4363 1.8276 -0.3573|O 2.6529 0.1812 0.6307|O 1.5073 -1.0746 -0.866|N 0.47 0.6642 0.281|C -0.8533 0.5354 -0.2998,0-1,3-1|C -1.6611 -0.4139 0.5381,4-1|C 1.5281 -0.1541 -0.057,1-1,2-2,3-1|C -2.2077 -1.5658 0.1304,5-2|H -0.7559 0.1617 -1.3253,4-1|H 0.6188 1.3812 0.9843,3-1|H -1.8236 -0.1233 1.5747,5-1|H -0.7632 2.4223 -0.7295,0-1|H -2.7809 -2.1779 0.8178,7-1|H -2.0911 -1.9138 -0.8899,7-1|H 3.4102 -0.3962 0.3952,1-1',
  '1-hydroxybut-3-en-2-one|C4H6O2|12369703|3d|12|11|O 2.205 -0.6057 0.0131|O 0.5764 1.5102 -0.0023|C 0.818 -0.8839 -0.0155,0-1|C 0.0265 0.4086 -0.0036,1-2,2-1|C -1.4611 0.3531 0.0051,3-1|C -2.1647 -0.7823 0.0033,4-2|H 0.5769 -1.4702 0.8752,2-1|H 0.5952 -1.4575 -0.9195,2-1|H -1.9781 1.3078 0.0137,4-1|H 2.43 -0.1566 -0.8196,0-1|H -3.2493 -0.7445 0.0103,5-1|H -1.7056 -1.7634 -0.0055,5-1',
  '1-hydroxybutan-2-one|C4H8O2|521300|3d|14|13|O -2.4281 -0.1 -0.0129|O -0.0211 -1.2761 0.0093|C 1.2641 0.7674 0.0095|C -0.0184 -0.046 0.0071,1-2,2-1|C 2.5087 -0.1013 -0.0157,2-1|C -1.3052 0.7559 0.0027,0-1,3-1|H 1.2705 1.3917 0.9091,2-1|H 1.2565 1.4195 -0.8702,2-1|H 2.5476 -0.7582 0.8596,4-1|H 2.5294 -0.7329 -0.91,4-1|H 3.4084 0.5216 -0.0159,4-1|H -1.342 1.3733 0.9045,5-1|H -1.3282 1.3863 -0.8904,5-1|H -3.2199 0.4645 -0.0143,0-1',
  '1-hydroxybutane-2,3-dione|C4H6O3|23159180|3d|13|12|O 2.6062 0.2496 0.0162|O 0.5566 -1.5005 -0.0061|O -2.0088 -0.8356 0.0080|C 1.3036 0.8003 -0.0135,0-1|C 0.2815 -0.3077 -0.0069,1-2,3-1|C -1.1855 0.0702 0.0010,2-2,4-1|C -1.5536 1.5237 0.0013,5-1|H 1.1735 1.4247 0.8739,3-1|H 1.1963 1.3913 -0.9266,3-1|H -1.1634 2.0112 -0.8951,6-1|H -2.6437 1.6184 -0.0047,6-1|H -1.1728 2.008 0.9033,6-1|H 3.2325 0.9934 0.0082,0-1',
  '1-hydroxyethyl(oxido)ammonium|C2H7NO2|20203906|3d|12|11|O 1.0609 1.1351 0.3268|O -1.6239 -0.0546 0.5364|N -0.9394 0.1224 -0.6161,1-1|C 0.543 0.0573 -0.4385,0-1,2-1|C 0.9595 -1.2602 0.1914,3-1|H 0.9376 0.1399 -1.4561,3-1|H -1.1491 1.035 -1.0643,2-1|H -1.1934 -0.5867 -1.3308,2-1|H 0.6159 -1.3327 1.2291,4-1|H 2.0514 -1.3405 0.2173,4-1|H 0.5578 -2.113 -0.3646,4-1|H 0.5632 1.1551 1.1618,0-1',
  '1-hydroxyethylcarbamic acid|C3H7NO3|19364954|3d|14|13|O 2.1297 0.9704 0.4676|O -2.2609 0.7225 -0.5219|O -1.5195 -1.0223 0.7218|N -0.0409 0.5033 -0.228|C 1.1965 -0.0787 0.2515,0-1,3-1|C 1.7764 -1.0712 -0.744,4-1|C -1.2813 -0.0241 0.053,1-1,2-2,3-1|H 1.0138 -0.5795 1.2084,4-1|H 1.9932 -0.5825 -1.7007,5-1|H 1.0847 -1.8983 -0.9314,5-1|H 2.7226 -1.4787 -0.3729,5-1|H 0.0127 1.3339 -0.8092,3-1|H 1.6735 1.6449 0.9988,0-1|H -3.1534 0.3619 -0.3326,1-1',
  '1-hydroxyethylurea|C3H8N2O2|17922039|3d|15|14|O 2.1317 -0.9758 -0.4665|O -1.4892 1.0337 -0.7273|N -0.0343 -0.5072 0.2266|N -2.3038 -0.7163 0.5172|C 1.2034 0.0782 -0.2513,0-1,2-1|C 1.7779 1.0627 0.7556,4-1|C -1.2857 0.0247 -0.0543,1-2,2-1,3-1|H 1.0238 0.5831 -1.2063,4-1|H 1.99 0.5667 1.7096,5-1|H 1.0855 1.8887 0.9457,5-1|H 2.7262 1.4728 0.3924,5-1|H 0.0235 -1.3356 0.8104,2-1|H 1.6742 -1.6456 -1.0026,0-1|H -2.114 -1.5461 1.069,3-1|H -3.276 -0.4509 0.4004,3-1',
  '1-hydroxypropan-2-one hydrazone|C3H8N2O|22960077|3d|14|13|O 1.6879 -1.0834 0.3943|N -1.2923 0.4186 0.1893|N -1.8569 -0.7927 0.0378,1-1|C -0.0252 0.4923 -0.0914,1-2|C 0.667 -0.7792 -0.534,0-1,3-1|C 0.8196 1.7444 0.0039,3-1|H 1.1372 -0.5842 -1.505,4-1|H 0.0625 -1.6749 -0.6669,4-1|H 1.4014 1.8675 -0.913,5-1|H 0.1733 2.6156 0.1396,5-1|H 1.4955 1.6651 0.8589,5-1|H 2.3989 -0.4295 0.2847,0-1|H -1.534 -1.414 0.7804,2-1|H -2.8624 -0.703 0.1799,2-1',
  '1-hydroxypropylcyanamide|C4H8N2O|20812208|3d|15|14|O -1.3695 -1.5766 -0.1448|N 0.5694 -0.2894 -0.5151|N 2.8804 0.3824 0.1787|C -1.3548 0.6834 0.7154|C -0.5386 -0.5767 0.4272,0-1,1-1,3-1|C -1.9971 1.3062 -0.5193,3-1|C 1.8101 0.0707 -0.1421,1-1,2-3|H -2.1577 0.4297 1.4182,3-1|H -0.7204 1.4344 1.2009,3-1|H -0.1337 -0.9742 1.3648,4-1|H -1.2427 1.654 -1.2314,5-1|H -2.653 0.5941 -1.0295,5-1|H -2.6026 2.171 -0.2289,5-1|H 0.2553 -0.1843 -1.4889,1-1|H -0.7816 -2.2916 -0.442,0-1',
  '1-hydroxypropylurea|C4H10N2O2|21712913|3d|18|17|O 1.6162 -1.5202 0.4042|O -1.8736 0.0227 -1.2227|N -0.3223 -0.2456 0.4869|N -2.4825 0.3747 0.9638|C 0.8088 -0.6195 -0.3408,0-1,2-1|C 1.6372 0.6031 -0.7366,4-1|C 2.1941 1.3386 0.4745,5-1|C -1.5778 0.0461 -0.0292,1-2,2-1,3-1|H 0.4508 -1.1338 -1.239,4-1|H 1.0296 1.2949 -1.3313,5-1|H 2.4803 0.2806 -1.3589,5-1|H -0.1824 -0.1872 1.4906,2-1|H 2.8287 0.6887 1.085,6-1|H 2.8064 2.1846 0.1452,6-1|H 1.3958 1.7374 1.1079,6-1|H 1.0213 -2.2059 0.7522,0-1|H -2.2174 0.3886 1.9428,3-1|H -3.4431 0.6133 0.7413,3-1',
  '1-imino-3-keto-guanidine|CH2N4O|20376156|3d|8|7|O 1.85 0.8167 0.0227|N -0.828 0.6495 -0.4518|N 1.3998 -0.3275 0.1511,0-2|N -0.622 -1.5814 0.0153|N -1.75 0.8683 0.3558,1-2|C -0.0499 -0.4257 -0.0932,1-1,2-1,3-2|H 0.056 -2.3044 0.2792,3-1|H -2.317 1.674 0.0691,4-1',
  '1-iminoacetone|C3H5NO|13614148|3d|10|9|O 0.5037 -1.3242 -0.0303|N -1.8901 0.0562 0.1869|C 1.6997 0.7702 0.1144|C 0.4936 -0.1033 -0.0342,0-2,2-1|C -0.8068 0.6011 -0.2368,1-2,3-1|H 1.5491 1.4711 0.9394,2-1|H 2.5726 0.1508 0.3384,2-1|H 1.8793 1.3137 -0.8164,2-1|H -0.7704 1.5706 -0.7565,4-1|H -2.6864 0.6645 -0.0336,1-1',
  '1-iminobut-1-en-2-ol|C4H7NO|22177299|3d|13|12|O -0.0088 -1.6962 0.2243|N -2.1822 0.7902 0.1019|C 1.2646 0.2249 -0.6461|C 2.0944 0.8106 0.4865,2-1|C -0.0148 -0.3708 -0.1488,0-1,2-1|C -1.1533 0.2413 -0.0177,1-2,4-2|H 1.0522 1.0076 -1.3843,2-1|H 1.8495 -0.5448 -1.1632,2-1|H 2.3519 0.0449 1.2261,3-1|H 3.0271 1.2282 0.0941,3-1|H 1.5551 1.6136 1.0003,3-1|H -0.8985 -1.9478 0.5278,0-1|H -2.0765 1.8086 0.0343,1-1',
  '1-iminobut-3-en-2-one hydrazone|C4H7N3|21718539|3d|14|13|N 0.1839 -1.2629 -0.1053|N 1.4975 -1.5382 -0.0169,0-1|N 1.6141 1.4764 -0.443|C -0.1554 -0.0373 0.1335,0-2|C -1.5095 0.5924 0.1208,3-1|C 0.9974 0.8452 0.491,2-2,3-1|C -2.6279 -0.0754 -0.18,4-2|H -1.5614 1.6469 0.3725,4-1|H 1.2509 0.9184 1.5604,5-1|H -3.5864 0.4324 -0.1736,6-1|H -2.6148 -1.129 -0.4362,6-1|H 1.8047 -1.4648 0.9534,1-1|H 1.6456 -2.512 -0.2789,1-1|H 2.3679 2.0388 -0.0332,2-1',
  '1-iminobutane-2,3-diol|C4H9NO2|19827255|3d|16|15|O -0.9064 -1.6368 0.0673|O 0.1926 1.8394 0.1133|N 2.3979 -0.5972 -0.3464|C -1.0264 -0.2395 0.3276,0-1|C 0.2056 0.4655 -0.2397,1-1,3-1|C -2.3214 0.2628 -0.3021,3-1|C 1.4581 -0.0942 0.38,2-2,4-1|H -1.0781 -0.0989 1.4141,3-1|H 0.2553 0.3642 -1.3298,4-1|H -2.3222 0.0901 -1.384,5-1|H -2.4707 1.3305 -0.1162,5-1|H -3.1807 -0.2824 0.1033,5-1|H 1.5558 -0.0606 1.478,6-1|H -1.6823 -2.0755 0.4559,0-1|H 0.9278 2.2708 -0.3552,1-1|H 3.1603 -0.92 0.2597,2-1',
  '1-iminoguanidine|CH4N4|18182923|3d|9|8|N 0.5422 1.3699 0|N -0.754 -0.6877 -1.0E-4|N 1.508 -0.7524 0|N -1.7404 0.0722 0,1-2|C 0.4442 -0.0019 1.0E-4,0-1,1-1,2-2|H 1.4448 1.8323 -5.0E-4,0-1|H -0.2851 1.9564 -6.0E-4,0-1|H 1.2133 -1.7354 0,2-1|H -2.6207 -0.4552 -2.0E-4,3-1',
  '1-iminopropan-2-ol|C3H7NO|21525016|3d|12|11|O 1.0371 1.2526 0.0453|N -2.0106 -0.101 -0.1945|C 0.4451 0.0131 -0.3103,0-1|C 1.4019 -1.1098 0.0446,2-1|C -0.8736 -0.0549 0.4149,1-2,2-1|H 0.2536 0.0199 -1.3891,2-1|H 1.6362 -1.0996 1.1151,3-1|H 2.3501 -0.9965 -0.4912,3-1|H 0.9711 -2.0858 -0.1993,3-1|H -0.8447 -0.0625 1.518,4-1|H 1.8105 1.3836 -0.5296,0-1|H -2.7665 -0.1418 0.4982,1-1',
  '1-isocyanato-1-methoxy-ethane|C4H7NO2|21654557|3d|14|13|O -1.7463 -0.3164 -0.0161|O 2.5985 -0.4259 0.3669|N 0.5861 0.2206 -0.6606|C -0.5513 0.4353 0.2578,0-1,2-1|C -0.9462 1.9079 0.1405,3-1|C -1.5314 -1.7192 0.0571,0-1|C 1.5906 -0.1023 -0.1457,1-2,2-2|H -0.2769 0.2442 1.3062,3-1|H -1.2766 2.1421 -0.8781,4-1|H -1.784 2.1369 0.808,4-1|H -0.1083 2.567 0.3892,4-1|H -2.494 -2.2202 -0.077,5-1|H -1.1272 -1.9977 1.0351,5-1|H -0.8586 -2.0494 -0.7396,5-1',
  '1-isocyanato-2-methoxy-ethane|C4H7NO2|14405007|3d|14|13|O -1.8397 0.4119 -0.2851|O 3.2024 0.2609 -0.1709|N 0.9089 0.2447 0.3394|C -1.2818 -0.8006 0.2043,0-1|C 0.1725 -0.8922 -0.2198,2-1,3-1|C -3.2163 0.5246 0.0488,0-1|C 2.0539 0.2507 0.0833,1-2,2-2|H -1.3577 -0.8191 1.2981,3-1|H -1.8362 -1.6537 -0.2034,3-1|H 0.2295 -0.8686 -1.3164,4-1|H 0.593 -1.8435 0.1308,4-1|H -3.7888 -0.291 -0.4032,5-1|H -3.5897 1.4732 -0.3462,5-1|H -3.3492 0.5221 1.135,5-1',
  '1-isocyanato-2-methoxy-ethanone|C4H5NO3|20044219|3d|13|12|O -2.2815 0.3518 0.0054|O 0.1988 1.354 -0.0036|O 3.3478 0.122 0.0041|N 1.1726 -0.7672 -8.0E-4|C -1.2216 -0.5813 -0.0063,0-1|C 0.1197 0.1261 -0.0035,1-2,3-1,4-1|C -3.5936 -0.2848 0.0030,0-1|C 2.2579 -0.3206 0.0017,2-2,3-2|H -1.2848 -1.1992 -0.9087,4-1|H -1.2803 -1.2158 0.8848,4-1|H -4.3474 0.506 0.0125,6-1|H -3.7021 -0.9036 0.8979,6-1|H -3.707 -0.8868 -0.9026,6-1',
  '1-isocyanato-3-nitro-propane|C4H6N2O3|21494122|3d|15|14|O 3.2457 -0.7507 -0.4853|O 2.8311 1.2166 0.4159|O -4.0961 0.1774 -0.3403|N 2.479 0.1727 -0.1607,0-1,1-2|N -1.7985 0.3834 0.1106|C 0.3543 -0.6274 0.6771|C 1.0531 0.0317 -0.5018,3-1,5-1|C -1.1224 -0.8824 0.3989,4-1,5-1|C -2.9461 0.2788 -0.1144,2-2,4-2|H 0.4509 0.0073 1.568,5-1|H 0.8368 -1.5826 0.9205,5-1|H 0.987 -0.5755 -1.4105,6-1|H 0.6674 1.0334 -0.7163,6-1|H -1.218 -1.5753 -0.4482,7-1|H -1.5682 -1.366 1.2784,7-1',
  '1-isocyanatoacetone|C4H5NO2|22465333|3d|12|11|O -1.6699 1.2516 0.0029|O 3.1008 -0.301 0.0065|N 0.8746 0.4575 -0.0055|C -0.1273 -0.6049 -0.0090,2-1|C -1.4971 0.0333 -6.0E-4,0-2,3-1|C -2.6684 -0.9147 0.0051,4-1|C 1.9873 0.0782 5.0E-4,1-2,2-2|H -0.0396 -1.2349 0.8845,3-1|H -0.0449 -1.2233 -0.911,3-1|H -2.6312 -1.5377 0.9021,5-1|H -3.6029 -0.3469 0.0079,5-1|H -2.6381 -1.5398 -0.8907,5-1',
  '1-isocyanatoallene|C4H3NO|15688706|3d|9|8|O -2.7544 0.2415 1.0E-4|N -0.5454 -0.5643 0|C 0.38 0.4338 -1.0E-4,1-1|C 1.6486 0.1589 0,2-2|C 2.9183 -0.1126 1.0E-4,3-2|C -1.6471 -0.1573 -1.0E-4,0-2,1-2|H 0.0687 1.4768 -1.0E-4,2-1|H 3.2629 -1.1401 -3.0E-4,4-1|H 3.6529 0.684 6.0E-4,4-1',
  '1-isocyanatoethane-1,1,2-triol|C3H5NO4|22078434|3d|13|12|O -0.479 0.6397 -1.4192|O -0.1792 1.6872 0.6361|O -2.1457 -1.27 -0.1183|O 2.7908 -0.3068 -0.1485|N 0.5389 -0.6551 0.427|C -0.398 0.4161 4.0E-4,0-1,1-1,4-1|C -1.7911 -0.0314 0.4835,2-1,5-1|C 1.6634 -0.4797 0.1388,3-2,4-2|H -1.8059 -0.1535 1.5729,6-1|H -2.561 0.7022 0.2173,6-1|H -1.3974 0.8575 -1.6489,0-1|H -1.0272 2.1565 0.7045,1-1|H -3.0255 -1.5099 0.2194,2-1',
  '1-isocyanatoethanol|C3H5NO2|22234891|3d|11|10|O 1.0344 -1.3902 0.1626|O -2.4022 -0.208 -0.1326|N -0.2715 0.7027 0.2596|C 0.8459 -0.0597 -0.3257,0-1,2-1|C 2.1286 0.7087 -0.0267,3-1|C -1.3351 0.2465 0.0628,1-2,2-2|H 0.7196 -0.1215 -1.415,3-1|H 2.3117 0.7543 1.053,4-1|H 2.995 0.2122 -0.4767,4-1|H 2.0756 1.7336 -0.4079,4-1|H 1.7837 -1.7778 -0.3212,0-1',
  '1-isocyanatoethanone|C3H3NO2|12300404|3d|9|8|O -0.8104 1.348 3.0E-4|O 2.3658 0.1748 -2.0E-4|N 0.2076 -0.7551 4.0E-4|C -2.1867 -0.5978 0|C -0.8607 0.1182 -5.0E-4,0-2,2-1,3-1|C 1.2843 -0.2881 1.0E-4,1-2,2-2|H -3.0008 0.1325 -0.0065,3-1|H -2.2681 -1.2239 -0.8926,3-1|H -2.2726 -1.2139 0.899,3-1',
  '1-isocyanatoethyl(methyl)amine|C4H8N2O|17805591|3d|15|14|O 2.5871 -0.4166 0.3585|N -1.7483 -0.3504 -0.029|N 0.5671 0.2302 -0.6544|C -0.5604 0.4661 0.2721,1-1,2-1|C -0.9576 1.9402 0.1356,3-1|C -1.4632 -1.7768 0.0639,1-1|C 1.5754 -0.0928 -0.1468,0-2,2-2|H -0.272 0.2931 1.3201,3-1|H -2.4935 -0.1135 0.6259,1-1|H -1.2727 2.1771 -0.8874,4-1|H -1.7783 2.1953 0.8151,4-1|H -0.1099 2.5913 0.3767,4-1|H -0.7488 -2.0982 -0.7001,5-1|H -2.3868 -2.3402 -0.1034,5-1|H -1.0818 -2.0477 1.0538,5-1',
  '1-isocyanatooxy-2-methoxy-ethane|C4H7NO3|21361854|3d|15|14|O 2.884 0.392 -0.0129|O -0.6941 -0.2445 4.0E-4|O -3.8286 -0.5391 -0.0045|N -1.7897 0.6272 0.0040,1-1|C 1.6955 -0.3894 0.0021,0-1|C 0.4945 0.5368 0.0060,1-1,4-1|C 4.0452 -0.4264 0.0051,0-1|C -2.8069 0.0434 -2.0E-4,2-2,3-2|H 1.6625 -1.0416 -0.8789,4-1|H 1.6746 -1.0304 0.8918,4-1|H 0.519 1.1878 -0.8766,5-1|H 0.5179 1.179 0.895,5-1|H 4.9246 0.223 -0.0106,6-1|H 4.0728 -1.0728 -0.8775,6-1|H 4.0743 -1.0312 0.9166,6-1',
  '1-isocyanatoprop-2-en-1-one|C4H3NO2|15597427|3d|10|9|O 0.3533 -1.3515 2.0E-4|O -2.8335 -0.1777 -1.0E-4|N -0.6737 0.7492 3.0E-4|C 1.6715 0.6323 0|C 0.3912 -0.1249 -3.0E-4,0-2,2-1,3-1|C 2.8426 -0.0113 0,3-2|C -1.7514 0.2839 0,1-2,2-2|H 1.6389 1.7165 2.0E-4,3-1|H 3.7705 0.5511 1.0E-4,5-1|H 2.9144 -1.0933 -2.0E-4,5-1',
  '1-isocyanatopropan-1-one|C4H5NO2|14119337|3d|12|11|O -0.3737 1.2907 -0.0078|O 2.8411 0.2536 0.0061|N 0.7241 -0.7665 -3.0E-4|C -1.6781 -0.7346 -0.0097|C -2.9112 0.1509 0.015,3-1|C -0.3822 0.0605 -0.0061,0-2,2-1,3-1|C 1.7801 -0.2546 0.0028,1-2,2-2|H -1.695 -1.3597 -0.9092,3-1|H -1.6826 -1.3895 0.8687,3-1|H -3.8191 -0.4599 0.0141,4-1|H -2.9241 0.782 0.9098,4-1|H -2.9407 0.8088 -0.8599,4-1',
  '1-isocyanatopropane|C4H7NO|61033|3d|13|12|O -2.7059 0.0839 0.2006|N -0.433 0.2527 -0.3738|C 1.8684 -0.5528 -0.195|C 0.4243 -0.7599 0.2443,1-1,2-1|C 2.4141 0.8092 0.2099,2-1|C -1.568 0.167 -0.0859,0-2,1-2|H 2.4941 -1.3362 0.2479,2-1|H 1.9435 -0.6559 -1.284,2-1|H 0.1067 -1.7675 -0.0557,3-1|H 0.3654 -0.7028 1.3397,3-1|H 3.4678 0.8912 -0.0753,4-1|H 1.8718 1.6227 -0.2819,4-1|H 2.3447 0.953 1.2928,4-1',
  '1-isocyano-1-nitro-ethylene|C3H2N2O2|20802500|3d|9|8|O 2.184 -0.1417 -9.0E-4|O 0.8277 1.5816 6.0E-4|N 1.0539 0.3645 -1.0E-4,0-1,1-2|N -1.4731 0.0428 4.0E-4|C -0.1172 -0.5008 6.0E-4,2-1,3-1|C 0.0855 -1.8241 2.0E-4,4-2|C -2.5609 0.4778 -9.0E-4,3-3|H 1.0651 -2.2896 -1.0E-4,5-1|H -0.7631 -2.5023 2.0E-4,5-1',
  '1-isocyano-2,3-dimethyl-guanidine|C4H8N4|21023754|3d|16|15|N -1.7082 0.4952 9.0E-4|N 0.6017 0.8471 -0.0026|N -0.1826 -1.3518 -0.0012|N 1.9772 0.3999 -3.0E-4,1-1|C -0.4373 -0.072 -0.0010,0-1,1-1,2-2|C -2.0389 1.9024 0.0012,0-1|C -1.308 -2.2756 0.0010,2-1|C 3.0959 0.0548 0.0022,3-3|H -2.5118 -0.1264 0.0022,0-1|H -1.643 2.3956 0.894,5-1|H -3.1262 2.0262 0.0031,5-1|H -1.6461 2.3952 -0.8932,5-1|H 0.4103 1.8431 -0.0037,1-1|H -1.926 -2.1585 -0.8951,6-1|H -1.9231 -2.1579 0.8991,6-1|H -0.925 -3.301 7.0E-4,6-1',
  '1-isocyano-2-methoxy-ethane|C4H7NO|2771549|3d|13|12|O 1.2383 0.3124 -0.3468|N -1.5459 0.0251 -0.0259|C 0.6923 -0.7991 0.3514,0-1|C -0.6884 -1.1051 -0.1968,1-1,2-1|C 2.5507 0.618 0.1044,0-1|C -2.247 0.9487 0.1137,1-3|H 0.6291 -0.5607 1.4197,2-1|H 1.3403 -1.6732 0.2205,2-1|H -0.6319 -1.3281 -1.2681,3-1|H -1.1234 -1.969 0.3159,3-1|H 3.2233 -0.2272 -0.0711,4-1|H 2.5402 0.8777 1.1674,4-1|H 2.9174 1.4786 -0.4614,4-1',
  '1-isocyanoacetone|C4H5NO|18713780|3d|11|10|O -0.7444 1.3126 2.0E-4|N 1.4308 -0.2863 1.0E-4|C 0.1535 -0.9184 4.0E-4,1-1|C -0.9581 0.1011 3.0E-4,0-2,2-1|C -2.3627 -0.4425 -5.0E-4,3-1|C 2.4809 0.2335 -4.0E-4,1-3|H 0.063 -1.5434 0.894,2-1|H 0.0629 -1.5438 -0.8931,2-1|H -2.5216 -1.0481 0.8952,4-1|H -3.0784 0.3843 4.0E-4,4-1|H -2.5214 -1.046 -0.8975,4-1',
  '1-isocyanoallene|C4H3N|643198|3d|8|7|N 1.2234 0.0834 0|C -0.0401 0.8023 0,0-1|C -1.1541 0.1367 0,1-2|C -2.2697 -0.5274 0,2-2|C 2.2405 -0.4951 0,0-3|H -0.0379 1.886 2.0E-4,1-1|H -2.2666 -1.6111 -0.0010,3-1|H -3.2211 -0.0084 9.0E-4,3-1',
  '1-isocyanoethanol|C3H5NO|22735057|3d|10|9|O -1.1509 -1.1933 -0.1774|N 0.8734 9.0E-4 0.0919|C -0.5286 -0.0415 0.3815,0-1,1-1|C -1.2161 1.2017 -0.1593,2-1|C 2.0222 0.0323 -0.1368,1-3|H -0.6502 -0.0906 1.4694,2-1|H -1.1302 1.2487 -1.2507,3-1|H -2.2852 1.1889 0.077,3-1|H -0.7736 2.1117 0.2577,3-1|H -2.089 -1.1741 0.0782,0-1',
  '1-isocyanoethanone|C3H3NO|15478261|3d|8|7|O -1.0265 -1.2239 0.0041|N 0.8939 0.0281 -0.0021|C -1.3691 1.1638 0.0034|C -0.5591 -0.094 -0.0084,0-2,1-1,2-1|C 2.0608 0.1259 0.0029,1-3|H -0.9901 1.85 -0.758,2-1|H -2.4133 0.9315 -0.2215,2-1|H -1.3032 1.6285 0.9898,2-1',
  '1-isocyanoethylamine|C3H6N2|21364288|3d|11|10|N -1.1493 -1.2212 -0.1783|N 0.8703 0.0024 0.0937|C -0.533 -0.027 0.3904,0-1,1-1|C -1.2068 1.22 -0.1671,2-1|C 2.0189 0.0258 -0.1387,1-3|H -0.6552 -0.0483 1.479,2-1|H -1.0874 1.2888 -1.2545,3-1|H -2.2778 1.2277 0.0621,3-1|H -0.7621 2.1221 0.2672,3-1|H -1.0236 -1.2189 -1.1898,0-1|H -0.6585 -2.0453 0.1662,0-1',
  '1-isocyanopropan-2-ol|C4H7NO|12975165|3d|13|12|O 1.2013 -1.1167 -0.6527|N -1.2966 -0.0077 0.1587|C 1.1348 -0.0911 0.3341,0-1|C -0.2022 -0.1935 1.0598,1-1,2-1|C 1.3528 1.2649 -0.3235,2-1|C -2.1903 0.144 -0.5765,1-3|H 1.9391 -0.2752 1.0554,2-1|H -0.2678 0.5527 1.8591,3-1|H -0.3076 -1.1871 1.5107,3-1|H 0.6448 1.4359 -1.1408,4-1|H 1.2617 2.0786 0.4024,4-1|H 2.3524 1.311 -0.7697,4-1|H 2.0689 -1.0503 -1.087,0-1',
  '1-isocyanopropane|C4H7N|79084|3d|12|11|N 1.0643 0.1276 0.0539|C -1.307 0.4102 -0.3852|C -0.0563 0.9874 0.2631,0-1,1-1|C -1.6831 -0.9492 0.1858,1-1|C 1.9821 -0.576 -0.1176,0-3|H -2.1407 1.1058 -0.2365,1-1|H -1.1547 0.3124 -1.4665,1-1|H 0.1678 1.9696 -0.1671,2-1|H -0.2061 1.1206 1.3402,2-1|H -2.6263 -1.2911 -0.2525,3-1|H -0.9239 -1.7055 -0.0337,3-1|H -1.8152 -0.8963 1.2713,3-1',
  '1-isopropenyl-1-methyl-hydrazine|C4H10N2|22977223|3d|16|15|N 0.6734 0.0209 0.0583|N 1.3784 1.216 -0.0781,0-1|C -0.6924 0.0575 0.0147,0-1|C 1.4288 -1.2148 0.0308,0-1|C -1.3838 -1.2747 -0.0652,2-1|C -1.4045 1.1952 0.0395,2-2|H 2.4995 -1.0275 0.1781,3-1|H 1.3185 -1.7218 -0.934,3-1|H 1.1197 -1.8938 0.8327,3-1|H -1.0725 -1.831 -0.9556,4-1|H -2.4724 -1.1622 -0.1303,4-1|H -1.1831 -1.8785 0.8259,4-1|H 1.1511 1.8425 0.6919,1-1|H 1.1111 1.6791 -0.9452,1-1|H -0.9658 2.1845 0.1016,5-1|H -2.4898 1.1676 0.0021,5-1',
  '1-isopropyl-1-methyl-hydrazine|C4H12N2|283357|3d|18|17|N 0.6667 -0.0097 0.3277|N 1.3384 -1.2108 -0.0805,0-1|C -0.6449 0.0181 -0.318,0-1|C -1.3988 1.2871 0.0698,2-1|C -1.4312 -1.2283 0.0757,2-1|C 1.4698 1.1437 -0.0747,0-1|H -0.5443 0.0135 -1.4132,2-1|H -0.9633 2.1849 -0.3801,3-1|H -2.4357 1.2382 -0.2825,3-1|H -1.4307 1.4226 1.157,3-1|H -0.9952 -2.1504 -0.3234,4-1|H -2.4526 -1.174 -0.3187,4-1|H -1.5094 -1.3283 1.1648,4-1|H 1.5226 1.2672 -1.1633,5-1|H 2.4974 1.0448 0.2981,5-1|H 1.0939 2.0711 0.3694,5-1|H 1.5687 -1.1691 -1.073,1-1|H 2.2229 -1.2931 0.4191,1-1',
  '1-isopropyl-1-nitroso-urea|C4H9N3O2|114849|3d|18|17|O -1.6865 1.239 -5.0E-4|O 1.6128 -1.9722 5.0E-4|N 0.0435 -0.3108 0|N 0.3941 -1.7667 0,1-2,2-1|N -2.2346 -0.9665 -0.0016|C 1.1051 0.6664 5.0E-4,2-1|C 1.0355 1.523 1.2581,5-1|C 1.0421 1.5251 -1.2565,5-1|C -1.3121 0.0627 -5.0E-4,0-2,2-1,4-1|H 2.0855 0.1795 0.0027,5-1|H 1.0264 0.8969 2.1573,6-1|H 1.9122 2.1777 1.319,6-1|H 0.1532 2.1684 1.2925,6-1|H 1.0393 0.8999 -2.1563,7-1|H 1.9179 2.1815 -1.3111,7-1|H 0.1582 2.1682 -1.2952,7-1|H -1.9843 -1.9484 -0.0016,4-1|H -3.2287 -0.7624 -0.0021,4-1',
  '1-isopropyl-2-methyl-hydrazine|C4H12N2|18459757|3d|18|17|N -0.2839 0.4811 0.2687|N -1.3776 -0.0276 -0.5144,0-1|C 0.9539 -0.0012 -0.3048,0-1|C 1.2057 -1.4258 0.1708,2-1|C 2.0945 0.9266 0.0932,2-1|C -2.5925 0.047 0.2865,1-1|H 0.913 0.0064 -1.403,2-1|H 1.262 -1.482 1.2642,3-1|H 0.4197 -2.1122 -0.1628,3-1|H 2.1549 -1.8009 -0.2279,3-1|H 2.2121 0.9777 1.1817,4-1|H 1.9258 1.944 -0.2772,4-1|H 3.0429 0.5757 -0.328,4-1|H -0.3176 1.5002 0.241,0-1|H -1.4853 0.542 -1.3534,1-1|H -2.5111 -0.5655 1.1912,5-1|H -3.4354 -0.3387 -0.2957,5-1|H -2.8269 1.0781 0.5731,5-1',
  '1-keto-3-methyl-urea|C2H4N2O2|498386|3d|10|9|O 0.3385 1.5771 -5.0E-4|O -1.8555 -0.9385 -7.0E-4|N 0.8026 -0.6944 0.0010|N -1.4952 0.2438 0,1-2|C 2.2443 -0.5967 -8.0E-4,2-1|C -0.0347 0.4087 0.0010,0-2,2-1,3-1|H 0.39 -1.6226 -0.0124,2-1|H 2.6064 -0.921 -0.9794,4-1|H 2.6335 -1.2665 0.7697,4-1|H 2.5735 0.4266 0.1947,4-1',
  '1-keto-N,N-dimethyl-ethanamine oxide|C4H9NO2|22082603|3d|16|15|O 0.8709 1.2313 -0.7219|O -1.2362 -1.3332 0.0853|N 0.6157 0.0865 -0.016,0-1|C 1.0981 0.2534 1.394,2-1|C 1.3316 -1.0538 -0.6783,2-1|C -0.8577 -0.1683 0.0018,1-2,2-1|C -1.8224 0.984 -0.0648,5-1|H 2.1744 0.4419 1.3541,3-1|H 0.5739 1.1095 1.8271,3-1|H 0.8746 -0.6664 1.9407,3-1|H 2.3913 -0.788 -0.7309,4-1|H 1.187 -1.9559 -0.0782,4-1|H 0.9146 -1.1664 -1.6832,4-1|H -1.8686 1.3632 -1.0884,6-1|H -2.8171 0.6447 0.2375,6-1|H -1.5075 1.7779 0.6165,6-1',
  '1-ketoguanidine|CH3N3O|21880748|3d|8|7|O 1.772 -0.0833 0|N -0.5671 -1.3762 0|N 0.8038 0.6852 0,0-2|N -1.518 0.7825 0|C -0.4907 -0.0082 0,1-1,2-1,3-2|H -1.4641 -1.8497 -5.0E-4,1-1|H 0.2637 -1.9586 -6.0E-4,1-1|H -1.2403 1.7698 0,3-1',
  '1-methoxy-1,3-dimethyl-urea|C4H10N2O2|21718372|3d|18|17|O -1.4255 0.8241 -0.5518|O 1.1387 -1.5299 0.3327|N -0.7793 -0.3739 -0.1887,0-1|N 1.2778 0.714 -0.1744|C 0.5839 -0.4751 0.0149,1-2,2-1,3-1|C -1.696 -1.4904 -0.0512,2-1|C 2.7091 0.8144 -0.0148,3-1|C -1.8086 1.5169 0.6332,0-1|H -2.3718 -1.302 0.7868,5-1|H -1.1559 -2.4228 0.1311,5-1|H -2.2782 -1.5818 -0.9725,5-1|H 0.7661 1.5309 -0.4927,3-1|H 3.0365 0.2134 0.8375,6-1|H 2.9693 1.8634 0.1434,6-1|H 3.1863 0.4465 -0.9265,6-1|H -2.1658 2.509 0.3431,7-1|H -0.9644 1.6434 1.3183,7-1|H -2.6267 0.9938 1.1369,7-1',
  '1-methoxy-1-methyl-guanidine|C3H9N3O|19841608|3d|16|15|O -1.2467 0.41 -0.5671|N -0.2361 -0.3872 -0.0222,0-1|N 1.0876 1.5463 0.0067|N 2.1405 -0.5203 0.1104|C -0.5409 -1.8029 -0.0042,1-1|C 1.0344 0.1726 0.0332,1-1,2-1,3-2|C -2.2389 0.5815 0.4432,0-1|H 0.0773 -2.3175 0.7388,4-1|H -0.3346 -2.2417 -0.9856,4-1|H -1.585 -2.0077 0.2463,4-1|H -2.838 1.457 0.1757,6-1|H -1.7929 0.7655 1.4271,6-1|H -2.9085 -0.2821 0.4803,6-1|H 1.9705 2.0439 0.0444,2-1|H 0.2423 2.1034 -0.0536,2-1|H 2.9335 0.1299 0.1393,3-1',
  '1-methoxy-1-methyl-urea|C3H8N2O2|166778|3d|15|14|O -1.3768 0.2743 0.5526|O 2.0366 -0.4227 -0.3269|N -0.2085 -0.4232 0.1872,0-1|N 1.0186 1.5518 0.1879|C -0.4265 -1.8499 0.0373,2-1|C 1.0128 0.1853 -0.0072,1-2,2-1,3-1|C -2.0563 0.6844 -0.6309,0-1|H -1.1024 -2.0261 -0.8033,4-1|H -0.8818 -2.2336 0.9546,4-1|H 0.5146 -2.3737 -0.1479,4-1|H -1.3934 1.2321 -1.3081,6-1|H -2.8723 1.3507 -0.3375,6-1|H -2.4892 -0.1789 -1.1447,6-1|H 0.1819 2.0518 0.4687,3-1|H 1.8661 2.0968 0.0697,3-1',
  '1-methoxy-1-methylol-urea|C3H8N2O3|22662580|3d|16|15|O 0.376 -1.3854 0.5157|O 2.0818 1.1972 0.5306|O -1.1749 1.6987 -0.4792|N 0.1993 -0.0875 -0.0043,0-1|N -2.0683 -0.1516 0.5108|C 1.4281 0.4953 -0.5161,1-1,3-1|C -1.0164 0.5635 -0.0253,2-2,3-1,4-1|C 0.1744 -2.3301 -0.5322,0-1|H 1.1919 1.2106 -1.3094,5-1|H 2.0936 -0.2818 -0.9013,5-1|H 0.2314 -3.3323 -0.0981,7-1|H 0.9553 -2.2429 -1.2934,7-1|H -0.8116 -2.212 -0.992,7-1|H -1.9361 -1.0775 0.9032,4-1|H -3.0054 0.2354 0.543,4-1|H 2.8922 1.5806 0.1542,1-1',
  '1-methoxy-2-(methyleneamino)ethanol|C4H9NO2|20581833|3d|16|15|O -1.199 0.8031 0.0439|O -0.7815 -1.4816 -0.4678|N 1.5551 0.2056 -0.4044|C -0.6323 -0.4326 0.4849,0-1,1-1|C 0.8436 -0.2173 0.8073,2-1,3-1|C -2.5895 0.6958 -0.2303,0-1|C 2.8037 0.4269 -0.2336,2-2|H -1.1353 -0.7396 1.4107,3-1|H 1.2761 -1.1546 1.1779,4-1|H 0.939 0.5569 1.5782,4-1|H -2.9679 1.6931 -0.471,5-1|H -3.1293 0.321 0.6447,5-1|H -2.7654 0.0457 -1.0922,5-1|H -1.6268 -1.9246 -0.2821,1-1|H 3.4278 0.7493 -1.0814,6-1|H 3.3123 0.312 0.7386,6-1',
  '1-methoxy-2-methyl-guanidine|C3H9N3O|20465270|3d|16|15|O 1.6757 -0.27 0.5464|N 0.8201 0.7254 0.105,0-1|N -0.9353 -0.8366 0.0452|N -1.2923 1.5257 -0.1367|C -0.5164 0.3942 0.0085,1-1,2-2,3-1|C -2.3706 -1.0582 -0.0715,2-1|C 2.6188 -0.4805 -0.4969,0-1|H 1.156 1.6808 0.162,1-1|H -2.7554 -0.7002 -1.0321,5-1|H -2.9183 -0.585 0.7501,5-1|H -2.5691 -2.1333 -0.0201,5-1|H -2.301 1.4824 -0.2272,3-1|H -0.8708 2.4481 -0.1584,3-1|H 3.3104 -1.2656 -0.1789,6-1|H 3.195 0.4311 -0.6877,6-1|H 2.1173 -0.8119 -1.4125,6-1',
  '1-methoxy-2-methylperoxy-ethane|C4H10O3|21712034|3d|17|16|O 2.3273 -0.451 0.1054|O -1.1958 0.3885 -0.1705|O -2.3503 -0.4994 -0.103,1-1|C 1.1943 0.3905 -0.0716,0-1|C -0.0636 -0.4545 -0.014,1-1,3-1|C 3.5395 0.2869 0.0385,0-1|C -3.4514 0.3391 0.2152,2-1|H 1.1674 1.156 0.7133,3-1|H 1.2528 0.9066 -1.0377,3-1|H -0.123 -0.9809 0.946,4-1|H -0.0495 -1.2101 -0.8083,4-1|H 4.3729 -0.4058 0.1832,5-1|H 3.5727 1.043 0.8289,5-1|H 3.6464 0.7612 -0.942,5-1|H -4.3516 -0.2774 0.2791,6-1|H -3.5899 1.0904 -0.5676,6-1|H -3.2854 0.8267 1.1802,6-1',
  '1-methoxy-2-nitro-ethane|C3H7NO3|20806978|3d|14|13|O -1.4876 0.3661 0.1513|O 1.3205 1.2825 0.3995|O 1.9986 -0.3325 -0.937|N 1.3255 0.1018 0.0128,1-1,2-2|C -0.8706 -0.914 0.079,0-1|C 0.4864 -0.8629 0.7481,3-1,4-1|C -2.7729 0.3589 -0.4537,0-1|H -1.4993 -1.6489 0.5949,4-1|H -0.7748 -1.2146 -0.9718,4-1|H 0.4192 -0.5068 1.7813,5-1|H 0.9906 -1.8335 0.7294,5-1|H -3.1988 1.3622 -0.3688,6-1|H -3.4349 -0.3456 0.059,6-1|H -2.6965 0.1012 -1.5145,6-1',
  '1-methoxy-2-nitro-ethenol|C3H5NO4|15974458|3d|13|12|O -2.0009 -0.3492 0.5419|O -0.4958 -0.4956 -1.3203|O 2.2575 -0.9211 0.1616|O 1.966 1.2104 -0.3097|N 1.5968 0.129 0.1735,2-1,3-2|C -0.7241 -0.2268 0.019,0-1,1-1|C 0.3197 0.0902 0.7883,4-1,5-2|C -2.919 0.5631 -0.0542,0-1|H 0.3392 0.3046 1.8452,6-1|H -3.1069 0.3048 -1.101,7-1|H -2.5542 1.5931 0.0235,7-1|H -3.8661 0.493 0.4887,7-1|H -1.331 -0.8445 -1.6754,1-1',
  '1-methoxy-2-nitro-propane|C4H9NO3|13609285|3d|17|16|O -1.7115 -0.3268 -0.3271|O 1.44 -1.4231 -0.7944|O 1.2676 -0.6602 1.2654|N 1.1044 -0.5707 0.0401,1-1,2-2|C 0.4743 0.6702 -0.4691,3-1|C -0.9194 0.763 0.1333,0-1,4-1|C 1.3695 1.8256 -0.0591,4-1|C -3.025 -0.2779 0.2109,0-1|H 0.4232 0.5819 -1.5604,4-1|H -1.3896 1.7005 -0.1884,5-1|H -0.8916 0.7597 1.2304,5-1|H 2.3896 1.6926 -0.4373,6-1|H 1.4305 1.9427 1.0291,6-1|H 0.9846 2.7663 -0.4677,6-1|H -3.5318 0.6425 -0.0948,7-1|H -2.9957 -0.3479 1.3026,7-1|H -3.5879 -1.1309 -0.1774,7-1',
  '1-methoxy-3-methyl-urea|C3H8N2O2|253839|3d|15|14|O 1.8672 0.3232 -0.2205|O -0.5788 1.3992 0.0827|N -1.5551 -0.7026 -0.0338|N 0.7181 -0.4884 -0.2026,0-1|C -0.4788 0.1788 -0.0389,1-2,2-1,3-1|C -2.9285 -0.2803 0.1168,2-1|C 2.9559 -0.4299 0.2963,0-1|H -1.3702 -1.6907 -0.1764,2-1|H -3.3938 -0.2729 -0.8719,5-1|H -2.9855 0.7174 0.5586,5-1|H -3.4421 -1.0021 0.7562,5-1|H 0.8338 -1.4952 -0.2287,3-1|H 3.1678 -1.2893 -0.3478,6-1|H 2.7434 -0.7636 1.3172,6-1|H 3.8394 0.214 0.3179,6-1',
  '1-methoxy-3-nitro-propan-2-ol|C4H9NO4|21540494|3d|18|17|O -2.6089 0.0283 -0.4579|O -0.2116 1.5136 -0.2281|O 2.8097 0.8525 0.0842|O 2.5545 -1.2283 -0.5938|N 2.1896 -0.2223 0.0362,2-1,3-2|C -0.2123 0.0895 -0.1122,1-1|C 0.9322 -0.3212 0.8037,4-1,5-1|C -1.5685 -0.3562 0.4328,0-1,5-1|C -3.8846 -0.356 0.0351,0-1|H -0.0841 -0.3116 -1.1254,5-1|H 1.0296 0.3329 1.6764,6-1|H 0.846 -1.3612 1.1353,6-1|H -1.5821 -1.4452 0.5583,7-1|H -1.7483 0.118 1.4056,7-1|H -0.9624 1.7598 -0.7952,1-1|H -4.6421 -0.0404 -0.6874,8-1|H -4.0904 0.1337 0.9919,8-1|H -3.9415 -1.4431 0.1477,8-1',
  '1-methoxy-3-nitro-propane|C4H9NO3|23423884|3d|17|16|O 2.6241 -0.0354 0.5426|O -2.6475 1.1216 0.2655|O -2.6972 -1.0812 0.258|N -2.1714 0.01 -0.0237,1-1,2-2|C 0.2508 -0.0426 0.2126|C 1.6183 0.0092 -0.4611,0-1,4-1|C -0.9037 -0.0189 -0.7729,3-1,4-1|C 3.9266 0.0373 -0.0209,0-1|H 0.1732 0.7989 0.9144,4-1|H 0.1953 -0.9416 0.8412,4-1|H 1.7361 -0.8459 -1.1368,5-1|H 1.7148 0.9352 -1.04,5-1|H -0.8775 0.8712 -1.41,6-1|H -0.9125 -0.9074 -1.4125,6-1|H 4.6563 -0.0050 0.7921,7-1|H 4.0593 0.9803 -0.5601,7-1|H 4.1022 -0.809 -0.692,7-1',
  '1-methoxyacetone|C4H8O2|22172|3d|14|13|O -1.3719 0.3598 -0.0040|O 1.1511 1.2836 0.0014|C -0.3423 -0.6063 0.0052,0-1|C 1.0167 0.0608 9.0E-4,1-2,2-1|C 2.2102 -0.8572 -0.0032,3-1|C -2.6637 -0.2408 -3.0E-4,0-1|H -0.4175 -1.2219 0.908,2-1|H -0.4161 -1.2365 -0.8875,2-1|H 3.1302 -0.2662 -0.0049,4-1|H 2.1941 -1.483 0.8924,4-1|H 2.1895 -1.4809 -0.9002,4-1|H -2.8 -0.859 -0.8929,5-1|H -3.4126 0.5556 -0.0076,5-1|H -2.8018 -0.844 0.9022,5-1',
  '1-methoxyallene|C4H6O|139403|3d|11|10|O 1.0662 0.4425 -0.2491|C 2.3096 -0.0133 0.2654,0-1|C 0.1054 -0.5184 -0.1538,0-1|C -1.1236 -0.1427 -0.0056,2-2|C -2.3577 0.2319 0.1431,3-2|H 3.0229 0.8147 0.2161,1-1|H 2.7033 -0.8387 -0.3378,1-1|H 2.2132 -0.32 1.3128,1-1|H 0.4244 -1.5435 -0.2572,2-1|H -2.6074 1.2817 0.2433,4-1|H -3.1571 -0.4993 0.17,4-1',
  '1-methoxyethane-1,1,2-triol|C3H8O4|18997488|3d|15|14|O -0.7264 0.8265 0.4052|O -0.554 -1.5446 0.59|O 0.0029 -0.5025 -1.4403|O 2.0094 0.9326 -0.0417|C -0.0403 -0.3592 -0.0199,0-1,1-1,2-1|C 1.3955 -0.2273 0.507,3-1,4-1|C -2.0872 0.8744 -4.0E-4,0-1|H 2.0007 -1.0974 0.2281,5-1|H 1.405 -0.131 1.5987,5-1|H -2.5263 1.7993 0.3833,6-1|H -2.6447 0.0288 0.4126,6-1|H -2.1656 0.8814 -1.0914,6-1|H 0.1263 -1.9644 1.1412,1-1|H 0.9244 -0.4314 -1.7397,2-1|H 2.9117 0.975 0.3183,3-1',
  '1-methoxyethane-1,2-diol|C3H8O3|19869795|3d|14|13|O -0.7132 0.7157 -0.3111|O -0.61 -1.6332 -0.0369|O 2.0217 0.8547 0.1341|C -0.0329 -0.3789 0.3086,0-1,1-1|C 1.4017 -0.3786 -0.2021,2-1,3-1|C -2.0673 0.8202 0.1074,0-1|H -0.0413 -0.246 1.3974,3-1|H 1.9729 -1.2038 0.2356,4-1|H 1.4241 -0.4871 -1.2922,4-1|H -2.4943 1.7223 -0.3391,5-1|H -2.1296 0.9079 1.1964,5-1|H -2.6471 -0.0408 -0.2374,5-1|H -1.2952 -1.8276 0.6247,1-1|H 2.9315 0.819 -0.2073,2-1',
  '1-methoxyethanol|C3H8O2|3015637|3d|13|12|O 0.6946 -0.6609 -0.2229|O -0.5118 1.3762 -0.1378|C -0.4244 0.0337 0.33,0-1,1-1|C -1.6882 -0.725 -0.0456,2-1|C 1.9297 -0.024 0.0763,0-1|H -0.326 0.0594 1.421,2-1|H -2.578 -0.2226 0.3462,3-1|H -1.7955 -0.7843 -1.1347,3-1|H -1.6542 -1.7512 0.3336,3-1|H 2.0572 0.0828 1.1579,4-1|H 1.9906 0.9535 -0.4108,4-1|H 2.7391 -0.6503 -0.3088,4-1|H -0.9867 1.373 -0.9857,1-1',
  '1-methoxyethenol|C3H6O2|11126173|3d|11|10|O 0.7169 -0.6808 -0.2542|O -0.514 1.3802 -0.0502|C 1.8654 0.0261 0.2009,0-1|C -0.4769 -0.0049 -0.0481,0-1,1-1|C -1.5913 -0.7205 0.1516,3-2|H 2.0374 0.919 -0.4088,2-1|H 2.7331 -0.6315 0.0953,2-1|H 1.7653 0.2966 1.2575,2-1|H -1.5651 -1.8053 0.1535,4-1|H -2.5504 -0.2417 0.3172,4-1|H -1.4312 1.6618 0.1101,1-1',
  '1-methoxyethoxymethanol|C4H10O3|19047944|3d|17|16|O -0.4757 -0.0018 -0.7389|O 1.7609 0.1165 0.0083|O -2.2573 0.8446 0.5707|C 0.4542 -0.4138 0.2652,0-1,1-1|C 0.5801 -1.9315 0.232,3-1|C -1.8371 -0.152 -0.3504,0-1,2-1|C 1.7749 1.538 0.0132,1-1|H 0.1329 -0.081 1.2601,3-1|H 0.8479 -2.272 -0.7749,4-1|H -0.3507 -2.4329 0.509,4-1|H 1.3704 -2.2692 0.9107,4-1|H -2.4548 -0.0677 -1.2503,5-1|H -2.0297 -1.1366 0.0838,5-1|H 2.8089 1.87 -0.1138,6-1|H 1.3998 1.9243 0.9658,6-1|H 1.1821 1.9354 -0.8159,6-1|H -2.5209 1.6229 0.0511,2-1',
  '1-methoxyethyl(methyl)amine|C4H11NO|19078857|3d|17|16|O 0.7729 -0.6183 -0.4412|N -1.3866 0.3801 -0.1289|C 0.0247 0.3682 0.2794,0-1,1-1|C 0.6219 1.7432 -0.0193,2-1|C -2.0271 -0.907 0.1122,1-1|C 1.9942 -0.9662 0.1979,0-1|H 0.0802 0.172 1.358,2-1|H 0.6615 1.93 -1.0987,3-1|H 1.648 1.8222 0.3525,3-1|H 0.0413 2.5431 0.4531,3-1|H -1.8825 1.1042 0.3906,1-1|H -1.5776 -1.701 -0.4923,4-1|H -3.0828 -0.8438 -0.1697,4-1|H -1.9787 -1.1879 1.1692,4-1|H 2.4573 -1.7747 -0.3746,5-1|H 1.8102 -1.3274 1.2144,5-1|H 2.6885 -0.1226 0.2147,5-1',
  '1-methoxyethyl(methyl)phosphine|C4H11OP|20677833|3d|17|16|P -1.6234 -0.6956 0.1866|O 0.81 0.6435 0.4736|C 0.1787 -0.4082 -0.2708,0-1,1-1|C 0.9617 -1.703 -0.0494,2-1|C -2.2801 0.9839 -0.1605,0-1|C 1.9531 1.1795 -0.1795,1-1|H 0.18 -0.1592 -1.3392,2-1|H 1.0363 -1.9411 1.0184,3-1|H 1.9871 -1.6182 -0.4221,3-1|H 0.498 -2.5537 -0.5611,3-1|H -1.4831 -0.5786 1.5897,0-1|H -2.257 1.1921 -1.2339,4-1|H -1.7011 1.755 0.3552,4-1|H -3.3174 1.0574 0.1788,4-1|H 2.3209 2.0191 0.4169,5-1|H 1.691 1.554 -1.1737,5-1|H 2.7538 0.4395 -0.2517,5-1',
  '1-methoxyethyl-(methyleneamino)amine|C4H10N2O|20742844|3d|17|16|O 1.7938 0.0157 0.3681|N -0.5801 0.3618 0.2172|N -1.7458 0.1743 -0.4366,1-1|C 0.5757 -0.3887 -0.2742,0-1,1-1|C 0.4028 -1.8773 0.0229,3-1|C 2.3282 1.2194 -0.1692,0-1|C -2.7746 0.4949 0.2718,2-2|H 0.6825 -0.2578 -1.3586,3-1|H 0.3193 -2.059 1.1008,4-1|H 1.2819 -2.4354 -0.3187,4-1|H -0.4801 -2.2936 -0.4725,4-1|H -0.6783 0.2327 1.224,1-1|H 3.2455 1.4597 0.3752,5-1|H 1.6239 2.0472 -0.0457,5-1|H 2.5761 1.0888 -1.2269,5-1|H -3.782 0.3803 -0.1586,6-1|H -2.7232 0.8893 1.3025,6-1',
  '1-methoxyethylamine|C3H9NO|19353429|3d|14|13|O -0.7484 0.4868 -0.3658|N 0.7646 -1.3729 -0.1275|C 0.4001 -0.0289 0.3163,0-1,1-1|C 1.5587 0.9149 0.0132,2-1|C -1.9751 2.0E-4 0.1637,0-1|H 0.2255 -0.0295 1.3987,2-1|H 1.7509 0.9775 -1.0643,3-1|H 2.4784 0.5987 0.5162,3-1|H 1.3162 1.9306 0.3454,3-1|H -0.0020 -2.0158 0.0621,1-1|H 0.8946 -1.3728 -1.1383,1-1|H -2.7945 0.4616 -0.3941,4-1|H -2.0748 0.2769 1.2177,4-1|H -2.0484 -1.0849 0.0492,4-1',
  '1-methoxyethylhydrazine|C3H10N2O|21163014|3d|16|15|O -0.7794 -0.6024 0.4501|N 1.4019 0.3545 0.1563|N 1.96 -0.9297 -0.1356,1-1|C -0.0040 0.3622 -0.2738,0-1,1-1|C -0.5791 1.7516 0.0016,3-1|C -1.9995 -0.9361 -0.1987,0-1|H -0.0534 0.1559 -1.3517,3-1|H -0.6283 1.952 1.0782,4-1|H 0.0216 2.535 -0.4732,4-1|H -1.5992 1.8448 -0.3836,4-1|H 1.918 1.063 -0.3647,1-1|H -2.4841 -1.7285 0.3787,5-1|H -1.8105 -1.3135 -1.2083,5-1|H -2.6777 -0.0801 -0.2342,5-1|H 2.9449 -0.9262 0.127,2-1|H 1.5163 -1.6296 0.4585,2-1',
  '1-methoxyethylperoxymethanol|C4H10O4|18323432|3d|18|17|O -2.3241 0.0493 0.2745|O 0.0236 0.2649 0.4556|O 1.1954 0.1216 -0.4015,1-1|O 3.5329 0.1879 -0.2607|C -1.0541 -0.3644 -0.2412,0-1,1-1|C -0.9533 -1.8686 -0.0338,4-1|C -2.7339 1.3055 -0.2501,0-1|C 2.3135 0.3039 0.4573,2-1,3-1|H -0.9992 -0.1379 -1.3142,4-1|H -0.9936 -2.1128 1.0339,5-1|H -1.7864 -2.3865 -0.5197,5-1|H -0.0103 -2.2642 -0.4235,5-1|H -3.6871 1.5765 0.2116,6-1|H -2.8781 1.2388 -1.3327,6-1|H -1.9979 2.0799 -0.014,6-1|H 2.2734 1.3076 0.8915,7-1|H 2.2989 -0.4384 1.2626,7-1|H 3.7551 -0.758 -0.2961,3-1',
  '1-methoxyethylphosphine|C3H9OP|18189169|3d|14|13|P 1.156 -1.5368 -0.1057|O -0.8595 0.4361 -0.3711|C 0.3566 0.1046 0.3184,0-1,1-1|C 1.3454 1.2276 0.0019,2-1|C -1.9985 -0.2314 0.1566,1-1|H 0.1694 0.1165 1.3993,2-1|H 1.5569 1.2822 -1.0728,3-1|H 2.2935 1.1052 0.5366,3-1|H 0.9182 2.1972 0.2829,3-1|H 2.1162 -1.5354 0.9339,0-1|H 0.2285 -2.3628 0.572,0-1|H -2.8787 0.1086 -0.3961,4-1|H -2.1363 0.0186 1.2129,4-1|H -1.9131 -1.3142 0.0319,4-1',
  '1-methoxyethylurea|C4H10N2O2|20223982|3d|18|17|O -2.0482 0.2444 0.2728|O 1.8447 -0.3835 -1.1483|N 0.2914 0.1454 0.4971|N 2.4913 0.7641 0.733|C -0.8712 -0.4526 -0.1394,0-1,2-1|C -1.0216 -1.9058 0.2904,4-1|C 1.5598 0.1282 -0.067,1-2,2-1,3-1|C -2.2462 1.4599 -0.4387,0-1|H -0.7599 -0.4125 -1.2299,4-1|H -1.1496 -1.9824 1.3763,5-1|H -0.1465 -2.4991 0.0069,5-1|H -1.9115 -2.3507 -0.1674,5-1|H 0.1674 0.5781 1.4069,2-1|H -3.1581 1.9319 -0.0631,7-1|H -2.3729 1.2606 -1.5071,7-1|H -1.4088 2.1455 -0.2794,7-1|H 2.2347 1.1805 1.6217,3-1|H 3.464 0.8334 0.4535,3-1',
  '1-methoxyprop-1-en-1-ol|C4H8O2|22524651|3d|14|13|O 1.1937 0.756 0|O 0.076 -1.3725 0|C -1.1643 0.6466 0|C 0.0217 0.0142 0,0-1,1-1,2-2|C -2.5061 -0.0122 0,2-1|C 2.3791 -0.0321 0,0-1|H -1.1702 1.7344 -0.0169,2-1|H -2.9017 -0.0639 -1.0186,4-1|H -3.1992 0.5888 0.5988,4-1|H -2.5076 -1.0126 0.4396,4-1|H 3.2364 0.6474 -1.0E-4,5-1|H 2.4367 -0.6518 -0.9011,5-1|H 2.4367 -0.6517 0.9011,5-1|H -0.8011 -1.7416 -0.1842,1-1',
  '1-methoxyprop-1-ene|C4H8O|111290|3d|13|12|O 1.2323 0.5007 0.0734|C -1.1292 0.3808 -0.155|C -2.4401 -0.3161 -0.0071,1-1|C 0.039 -0.151 0.2154,0-1,1-2|C 2.298 -0.4145 -0.1268,0-1|H -1.1455 1.3743 -0.5951,1-1|H -3.1065 0.2743 0.6291,2-1|H -2.9133 -0.432 -0.9869,2-1|H -2.3333 -1.3096 0.4399,2-1|H 0.1177 -1.1321 0.6644,3-1|H 3.2118 0.1604 -0.3043,4-1|H 2.1171 -1.046 -1.0038,4-1|H 2.4551 -1.0343 0.7629,4-1',
  '1-methoxyprop-1-yne|C4H6O|139404|3d|11|10|O 1.386 0.5599 -1.0E-4|C 2.14 -0.6455 0,0-1|C -2.5219 -0.2501 0|C -1.0898 0.0461 0,2-1|C 0.0858 0.2896 2.0E-4,0-1,3-3|H 3.2022 -0.3833 -2.0E-4,1-1|H 1.9332 -1.2371 -0.899,1-1|H 1.9334 -1.2368 0.8993,1-1|H -3.0938 0.5925 0.4,2-1|H -2.8778 -0.4505 -1.015,2-1|H -2.7374 -1.1291 0.615,2-1',
  '1-methoxyprop-2-en-1-ol|C4H8O2|19364968|3d|14|13|O -0.7956 0.6634 -0.2739|O -0.358 -1.6583 -0.2922|C -0.0991 -0.4137 0.3521,0-1,1-1|C 1.3873 -0.1894 0.3098,2-1|C -2.158 0.736 0.1252,0-1|C 2.0234 0.862 -0.2211,3-2|H -0.3894 -0.4929 1.4077,2-1|H 1.9977 -0.9647 0.7692,3-1|H -2.6276 1.568 -0.4062,4-1|H -2.2322 0.9238 1.2006,4-1|H -2.6859 -0.1863 -0.1346,4-1|H -1.1386 -2.0479 0.137,1-1|H 3.1064 0.9171 -0.1883,5-1|H 1.4936 1.6808 -0.6937,5-1',
  '1-methoxypropan-1-ol|C4H10O2|3032390|3d|16|15|O 0.7211 0.7324 -0.3093|O 0.6806 -1.6165 -0.0321|C -1.3751 -0.4303 -0.2051|C 0.0651 -0.3764 0.307,0-1,1-1,2-1|C -2.1643 0.826 0.1306,2-1|C 2.0727 0.8648 0.1088,0-1|H -1.373 -0.5641 -1.2943,2-1|H -1.8817 -1.3086 0.2127,2-1|H 0.0677 -0.2573 1.3976,3-1|H -2.1908 0.9936 1.2121,4-1|H -1.7297 1.7107 -0.3449,4-1|H -3.1957 0.7284 -0.2227,4-1|H 2.6721 0.0202 -0.243,5-1|H 2.1343 0.9461 1.1983,5-1|H 2.4784 1.7798 -0.3315,5-1|H 1.3661 -1.7904 0.6351,1-1',
  '1-methoxypropan-2-ol|C4H10O2|7900|3d|16|15|O 1.3783 -0.2929 0.2615|O -1.1565 -1.3168 -0.2083|C -1.0026 -0.0099 0.3433,1-1|C 0.3192 0.565 -0.1496,0-1,2-1|C -2.18 0.8494 -0.0918,2-1|C 2.6416 0.2053 -0.155,0-1|H -0.9814 -0.1164 1.4334,2-1|H 0.3216 0.6204 -1.245,3-1|H 0.4738 1.5689 0.2623,3-1|H -3.1221 0.4137 0.2584,4-1|H -2.0986 1.8655 0.3058,4-1|H -2.2459 0.9024 -1.1841,4-1|H -1.9954 -1.6785 0.1251,1-1|H 3.4145 -0.4897 0.1841,5-1|H 2.8341 1.1857 0.2915,5-1|H 2.6876 0.2723 -1.2463,5-1',
  '1-methoxypropane-1,1-diol|C4H10O3|17932832|3d|17|16|O -0.6903 -0.864 -0.3946|O -0.7098 1.4989 -0.5945|O -0.0596 0.5252 1.4313|C -0.0717 0.3682 0.01,0-1,1-1,2-1|C 1.3843 0.3035 -0.51,3-1|C 2.1964 -0.8594 0.0509,4-1|C -2.0493 -0.9723 0.0069,0-1|H 1.9028 1.2398 -0.2668,4-1|H 1.3759 0.2243 -1.6047,4-1|H 1.7455 -1.8217 -0.2104,5-1|H 2.2843 -0.8054 1.1398,5-1|H 3.2088 -0.8417 -0.3658,5-1|H -0.071 1.9699 -1.1543,1-1|H 0.8437 0.7207 1.7283,2-1|H -2.4333 -1.933 -0.3471,6-1|H -2.6522 -0.1757 -0.4385,6-1|H -2.1361 -0.9483 1.0969,6-1',
  '1-methoxypropane-1,2,3-triol|C4H10O4|22460387|3d|18|17|O -1.4518 0.7719 -0.3789|O 1.3737 -1.4434 0.3394|O -1.3331 -1.5922 -0.2554|O 2.7532 0.9079 -0.2105|C 0.6927 -0.3216 -0.2307,1-1|C -0.7818 -0.3549 0.1896,0-1,2-1,4-1|C 1.4035 0.9421 0.242,3-1,4-1|C -2.6563 1.0902 0.3044,0-1|H 0.7797 -0.4175 -1.3197,4-1|H -0.8385 -0.3333 1.2862,5-1|H 0.9302 1.8438 -0.1576,6-1|H 1.4216 0.9948 1.3356,6-1|H 2.3025 -1.3955 0.0551,1-1|H -2.0721 -1.808 0.3384,2-1|H -3.1198 1.9447 -0.1958,7-1|H -2.4455 1.3667 1.3419,7-1|H -3.3525 0.2469 0.2721,7-1|H 3.1811 1.7208 0.1087,3-1',
  '1-methoxypropane-1,2-diol|C4H10O3|21924930|3d|17|16|O 1.0166 0.496 0.4996|O -1.5572 -0.5493 0.9945|O 0.6344 -1.6712 -0.3781|C -1.1741 -0.1093 -0.3087,1-1|C 0.339 -0.2806 -0.4899,0-1,2-1,3-1|C -1.6216 1.3374 -0.4604,3-1|C 2.3629 0.777 0.1429,0-1|H -1.7004 -0.7444 -1.0306,3-1|H 0.6112 0.0575 -1.4982,4-1|H -1.1951 1.973 0.3231,5-1|H -2.7102 1.4124 -0.3616,5-1|H -1.3357 1.7405 -1.4365,5-1|H -2.5239 -0.4661 1.0608,1-1|H 1.4421 -1.8353 -0.8937,2-1|H 2.8197 1.3531 0.952,6-1|H 2.399 1.3746 -0.773,6-1|H 2.9288 -0.1499 0.0118,6-1',
  '1-methoxypropane-1,3-diol|C4H10O3|22999750|3d|17|16|O -1.1532 0.6887 0.4367|O -1.371 -1.6341 0.0451|O 3.0256 0.2612 0.1239|C 0.7987 -0.6598 0.0897|C -0.6658 -0.4411 -0.288,0-1,1-1,3-1|C 1.6823 0.5333 -0.2542,2-1,3-1|C -2.3167 1.2518 -0.1532,0-1|H 0.8799 -0.8612 1.1664,3-1|H 1.1846 -1.5642 -0.3977,3-1|H -0.7359 -0.2731 -1.3703,4-1|H 1.6597 0.7314 -1.3306,5-1|H 1.3561 1.4328 0.2769,5-1|H -2.1494 -1.6787 -0.5357,1-1|H -2.6415 2.0941 0.4635,6-1|H -3.1246 0.5152 -0.1918,6-1|H -2.0946 1.6221 -1.1586,6-1|H 3.5531 1.042 -0.1161,2-1',
  '1-methoxypropane|C4H10O|11182|3d|15|14|O 1.2025 -0.4674 -0.0072|C -1.1907 -0.5105 0.0066|C 0.052 0.3664 -0.0017,0-1,1-1|C -2.4647 0.3151 -0.0023,1-1|C 2.401 0.2965 0.0045,0-1|H -1.1751 -1.1792 -0.8625,1-1|H -1.1753 -1.1623 0.8884,1-1|H 0.058 1.0031 -0.8942,2-1|H 0.0659 1.0062 0.8885,2-1|H -2.5181 0.9447 -0.8962,3-1|H -3.3413 -0.3401 0.0042,3-1|H -2.5185 0.9631 0.8784,3-1|H 2.4598 0.9317 -0.8846,4-1|H 3.249 -0.3935 -0.0030,4-1|H 2.4571 0.9085 0.91,4-1',
  '1-methoxypropylamine|C4H11NO|14619209|3d|17|16|O -0.6979 0.7425 -0.3111|N -0.7414 -1.6433 -0.0303|C -0.0651 -0.3879 0.3006,0-1,1-1|C 1.3859 -0.4488 -0.1999,2-1|C 2.1634 0.8197 0.1305,3-1|C -2.0449 0.9178 0.1102,0-1|H -0.0704 -0.2488 1.3884,2-1|H 1.4026 -0.5794 -1.2895,3-1|H 1.9026 -1.3082 0.2441,3-1|H 1.7335 1.6948 -0.3667,4-1|H 2.1702 1.0041 1.2094,4-1|H 3.2014 0.722 -0.2034,4-1|H -0.7127 -1.7876 -1.0389,1-1|H -0.232 -2.4249 0.3804,1-1|H -2.4088 1.8628 -0.3028,5-1|H -2.1067 0.9712 1.2015,5-1|H -2.6832 0.1146 -0.2689,5-1',
  '1-methoxypropylphosphine|C4H11OP|19861219|3d|17|16|P -1.0216 -1.9823 -0.0090|O -0.6434 0.779 0.4479|C -0.1157 -0.3519 -0.265,0-1,1-1|C 1.3528 -0.5219 0.1691,2-1|C 2.1944 0.7096 -0.148,3-1|C -1.7665 1.3675 -0.195,1-1|H -0.132 -0.1422 -1.3423,2-1|H 1.8039 -1.3895 -0.3283,3-1|H 1.4075 -0.7 1.2509,3-1|H 1.8394 1.5893 0.3976,4-1|H 3.2366 0.5364 0.1387,4-1|H 2.1703 0.9341 -1.2191,4-1|H -1.1512 -1.8823 1.3965,0-1|H -2.3258 -1.5218 -0.302,0-1|H -2.0695 2.2429 0.3861,5-1|H -2.6108 0.6749 -0.2326,5-1|H -1.5029 1.6992 -1.2039,5-1',
  '1-methoxyvinyl(methyl)amine|C4H9NO|22975960|3d|15|14|O -0.6666 0.8056 -5.0E-4|N 1.3393 -0.3991 -8.0E-4|C -0.0445 -0.4331 -3.0E-4,0-1,1-1|C 2.1632 0.7848 8.0E-4,1-1|C -2.0883 0.8506 3.0E-4,0-1|C -0.703 -1.6088 6.0E-4,2-2|H 1.8135 -1.2975 -7.0E-4,1-1|H 1.9729 1.3922 -0.8896,3-1|H 3.2202 0.5024 1.0E-4,3-1|H 1.9734 1.3893 0.8931,3-1|H -2.3904 1.9022 0,4-1|H -2.4953 0.3853 0.9038,4-1|H -2.4963 0.3845 -0.9024,4-1|H -1.7835 -1.6864 0.0011,5-1|H -0.1581 -2.5487 8.0E-4,5-1',
  '1-methoxyvinylamine|C3H7NO|19973690|3d|12|11|O 0.7044 0.6877 -1.0E-4|N -1.6014 0.7499 1.0E-4|C -0.4776 -0.0305 0,0-1,1-1|C 1.9312 -0.0327 1.0E-4,0-1|C -0.5566 -1.3744 0,2-2|H 2.7477 0.6956 1.0E-4,3-1|H 2.0274 -0.6443 -0.9029,3-1|H 2.0272 -0.6442 0.9031,3-1|H -2.5205 0.3258 7.0E-4,1-1|H -1.5003 1.7569 9.0E-4,1-1|H 0.3122 -2.0213 0,4-1|H -1.5228 -1.8713 0,4-1',
  '1-methoxyvinylcyanamide|C4H6N2O|23441571|3d|13|12|O -0.7888 0.8676 0|N 0.6756 -0.9701 0|N 2.7072 0.6609 -1.0E-4|C -0.6298 -0.5112 1.0E-4,0-1,1-1|C -2.1079 1.4001 0,0-1|C -1.6569 -1.3843 0,3-2|C 1.8005 -0.0631 1.0E-4,1-1,2-3|H -2.0286 2.4913 0,4-1|H -2.6509 1.1037 0.9031,4-1|H -2.6508 1.1036 -0.9032,4-1|H 0.8141 -1.9754 0,1-1|H -2.6969 -1.0816 0,5-1|H -1.4736 -2.4553 -1.0E-4,5-1',
  '1-methyl-1,3-dimethylol-urea|C4H10N2O3|10129981|3d|19|18|O 1.7288 -1.931 -0.6442|O -0.2131 1.9347 -0.3067|O -3.2536 -0.923 0.1167|N 1.2702 0.2164 0.1983|N -1.055 -0.1644 0.1025|C 1.5345 -1.1796 0.543,0-1,3-1|C -0.013 0.7493 -0.0258,1-2,3-1,4-1|C 2.4376 1.0835 0.1006,3-1|C -2.4364 0.2141 -0.0844,2-1,4-1|H 0.7302 -1.624 1.133,5-1|H 2.4478 -1.2366 1.1443,5-1|H 2.1679 2.0965 -0.2078,7-1|H 3.1297 0.6614 -0.6338,7-1|H 2.9237 1.1295 1.0796,7-1|H -0.8732 -1.1537 0.2074,4-1|H -2.6943 0.9936 0.6386,8-1|H -2.5671 0.5912 -1.103,8-1|H 0.9634 -1.7547 -1.2169,0-1|H -4.1743 -0.6401 -0.0158,2-1',
  '1-methyl-1-(methylamino)guanidine|C3H10N4|19841595|3d|17|16|N 0.2156 -0.4799 -0.1702|N 1.3765 0.2109 -0.5674,0-1|N -2.0834 -0.3717 0.3134|N -0.9531 1.6033 -0.1679|C 0.2785 -1.9253 -0.0103,0-1|C -0.9301 0.3024 -0.0168,0-1,2-1,3-2|C 2.0961 0.6604 0.6192,1-1|H 1.9696 -0.4119 -1.1144,1-1|H -0.3546 -2.419 -0.7547,4-1|H -0.0556 -2.2149 0.9914,4-1|H 1.2982 -2.3063 -0.1361,4-1|H 1.5 1.3534 1.222,6-1|H 3.0013 1.193 0.3112,6-1|H 2.4026 -0.1822 1.2485,6-1|H -2.9583 0.125 0.4436,2-1|H -2.1129 -1.3776 0.4313,2-1|H -1.9095 1.9348 -0.0010,3-1',
  '1-methyl-1-(methylamino)urea|C3H9N3O|19825797|3d|16|15|O 2.0591 0.3193 -0.3288|N -0.2018 0.4609 0.1883|N -1.3763 -0.2155 0.5544,1-1|N 0.9295 -1.592 0.191|C -0.2841 1.9041 0.02,1-1|C 1.0005 -0.2255 -0.0073,0-2,1-1,3-1|C -2.1269 -0.6513 -0.6176,2-1|H -1.9459 0.4225 1.1091,2-1|H -1.0044 2.1357 -0.77,4-1|H 0.6858 2.3282 -0.2528,4-1|H -0.6137 2.3539 0.9615,4-1|H -1.5423 -1.3308 -1.2461,6-1|H -2.4527 0.1981 -1.2267,6-1|H -3.0212 -1.1924 -0.2931,6-1|H 0.0685 -2.0444 0.4782,3-1|H 1.7455 -2.1831 0.0729,3-1',
  '1-methyl-1-(methylcarbamoylamino)urea|C4H10N4O2|255543|3d|20|19|O 1.1837 0.0608 -1.3491|O -3.1 -0.3568 -0.3478|N -1.055 0.5588 0.2273|N 0.2129 0.3498 0.7397,2-1|N 2.4628 -0.0796 0.583|N -1.3993 -1.7496 0.2632|C -1.3797 1.9592 0.0423,2-1|C 1.2776 0.107 -0.1231,0-2,3-1,4-1|C -1.9321 -0.498 0.0209,1-2,2-1,5-1|C 3.7291 -0.3516 -0.0564,4-1|H 0.3101 0.3781 1.7489,3-1|H -2.385 2.0675 -0.3735,6-1|H -0.6585 2.4127 -0.6442,6-1|H -1.3392 2.4665 1.0109,6-1|H 2.4451 0.0158 1.5936,4-1|H 3.5795 -0.7843 -1.0486,9-1|H 4.2913 -1.045 0.5732,9-1|H 4.2771 0.5897 -0.1442,9-1|H -1.9552 -2.5894 0.141,5-1|H -0.4452 -1.8706 0.5847,5-1',
  '1-methyl-1-(methyleneamino)urea|C3H7N3O|21719048|3d|14|13|O -2.0666 -0.6135 -0.1336|N 0.2377 -0.3195 0.0911|N 1.2154 0.6389 0.2158,1-1|N -1.2324 1.5044 0.0205|C 0.541 -1.7431 0.0687,1-1|C -1.0892 0.1284 -0.0163,0-2,1-1,3-1|C 2.3941 0.4044 -0.2463,2-2|H 0.8935 -2.0129 -0.9307,4-1|H -0.3514 -2.3336 0.2938,4-1|H 1.3087 -1.965 0.8154,4-1|H -0.4303 2.1179 0.1166,3-1|H -2.1456 1.9408 -0.0486,3-1|H 3.1775 1.1707 -0.1377,6-1|H 2.6863 -0.5225 -0.7653,6-1',
  '1-methyl-1-(nitrosomethyl)urea|C3H7N3O2|23340418|3d|15|14|O 2.3893 -0.3958 0.4381|O -2.5863 -0.7625 0.3035|N 0.3895 0.6147 -0.196|N 0.7053 -1.7198 -0.3134|N -1.9739 0.3086 0.3784,1-2|C -0.9728 0.4611 -0.7154,2-1,4-1|C 0.8112 1.9793 0.1015,2-1|C 1.2376 -0.4855 0.0032,0-2,2-1,3-1|H -1.2488 1.3732 -1.2561,5-1|H -1.0555 -0.3643 -1.4269,5-1|H 0.7862 2.5659 -0.8213,6-1|H 1.8263 1.9968 0.5062,6-1|H 0.1269 2.4136 0.8358,6-1|H -0.2626 -1.8854 -0.5578,3-1|H 1.2733 -2.5548 -0.21,3-1',
  '1-methyl-1-nitro-guanidine|C2H6N4O2|22731481|3d|14|13|O 1.0791 -1.4952 0.2843|O 2.3151 0.2908 0.0021|N 0.0534 0.4782 -0.1044|N 1.222 -0.2831 0.0783,0-1,1-2,2-1|N -2.2217 0.5971 0.4952|N -1.4603 -1.3635 -0.4741|C 0.2134 1.9293 -0.2346,2-1|C -1.2009 -0.1537 -0.0468,2-1,4-1,5-2|H 0.4016 2.3791 0.7456,6-1|H -0.6832 2.3913 -0.6623,6-1|H 1.0372 2.1862 -0.9099,6-1|H -3.1635 0.2274 0.5674,4-1|H -2.0564 1.5077 0.9092,4-1|H -2.4537 -1.5626 -0.3133,5-1',
  '1-methyl-1-nitro-urea|C2H5N3O3|179420|3d|13|12|O -1.3501 -1.4337 -0.0193|O 1.157 -1.4988 0.0225|O 2.3007 0.3937 -0.0109|N 0.0038 0.4833 -0.0112|N 1.2605 -0.2684 0.0055,1-1,2-2,3-1|N -2.3454 0.5935 0.0184|C 0.1906 1.9374 0.0025,3-1|C -1.2171 -0.207 -0.0074,0-2,3-1,5-1|H -0.7361 2.4938 -0.1264,6-1|H 0.852 2.2288 -0.8204,6-1|H 0.6333 2.2265 0.9609,6-1|H -2.3424 1.6014 0.0942,5-1|H -3.2655 0.1646 0.0135,5-1',
  '1-methyl-1-nitroso-guanidine|C2H6N4O|104963|3d|13|12|O -2.4014 0.323 0.0029|N -0.2833 -0.2309 -0.0246|N 1.3899 1.4688 -0.0163|N -1.2395 0.743 0.0266,0-2,1-1|N 2.0538 -0.7568 0.0261|C -0.6035 -1.6717 -0.0107,1-1|C 1.084 0.1246 -0.0040,1-1,2-1,4-2|H 0.0538 -2.225 -0.6906,5-1|H -1.6283 -1.8771 -0.3378,5-1|H -0.4796 -2.0689 1.0022,5-1|H 0.6853 2.1961 -0.0556,2-1|H 2.3554 1.7805 -0.0010,2-1|H 2.9497 -0.2571 0.0361,4-1',
  '1-methyl-1-nitroso-urea|C2H5N3O2|12699|3d|12|11|O 2.0569 0.7102 -1.0E-4|O -2.4307 -0.3186 0|N -0.2226 0.2718 0|N 1.379 -1.4589 2.0E-4|N -1.2827 -0.7763 -1.0E-4,1-2,2-1|C -0.6256 1.6719 2.0E-4,2-1|C 1.1257 -0.1001 -1.0E-4,0-2,2-1,3-1|H -1.2196 1.8738 -0.8962,5-1|H 0.2446 2.3336 3.0E-4,5-1|H -1.2196 1.8735 0.8966,5-1|H 0.6549 -2.1678 2.0E-4,3-1|H 2.3344 -1.8012 4.0E-4,3-1',
  '1-methyl-1-propargyl-hydrazine|C4H8N2|542407|3d|14|13|N -0.9331 -0.0226 0.3345|N -0.8506 -1.3546 -0.1955,0-1|C 0.0916 0.7897 -0.3176,0-1|C -2.2686 0.5109 0.0698,0-1|C 1.4308 0.2551 -0.0524,2-1|C 2.5299 -0.1785 0.1613,4-3|H -0.0714 0.8539 -1.402,2-1|H 0.0457 1.8144 0.0717,2-1|H -2.5041 0.5515 -1.0007,3-1|H -2.3614 1.5237 0.4779,3-1|H -3.0338 -0.0974 0.5663,3-1|H -1.5136 -1.956 0.2918,1-1|H -1.1201 -1.3634 -1.179,1-1|H 3.5046 -0.5635 0.351,5-1',
  '1-methyl-1-propyl-hydrazine|C4H12N2|547724|3d|18|17|N 1.0245 0.0103 -0.3327|N 1.2043 -1.3025 0.2228,0-1|C -0.2392 0.5448 0.1605,0-1|C -1.4018 -0.3276 -0.3063,2-1|C -2.7351 0.2211 0.1777,3-1|C 2.1474 0.854 0.078,0-1|H -0.2463 0.6226 1.2566,2-1|H -0.3842 1.5587 -0.234,2-1|H -1.4163 -0.3803 -1.402,3-1|H -1.3138 -1.3549 0.0658,3-1|H -2.773 0.2527 1.2713,4-1|H -2.904 1.2339 -0.202,4-1|H -3.5559 -0.4129 -0.1722,4-1|H 2.2272 0.9509 1.1677,5-1|H 2.0433 1.8586 -0.3472,5-1|H 3.0938 0.4506 -0.3012,5-1|H 2.0516 -1.7204 -0.1595,1-1|H 1.3386 -1.246 1.232,1-1',
  '1-methyl-1-ureido-urea|C3H8N4O2|283405|3d|17|16|O 2.6991 -0.0938 -0.4003|O -1.5944 -0.0061 -1.3705|N 0.583 0.533 0.293|N -0.6728 0.183 0.756,2-1|N 1.2205 -1.7117 0.2335|N -2.8765 -0.4038 0.4929|C 0.7609 1.9621 0.1291,2-1|C 1.5771 -0.3953 0.0124,0-2,2-1,4-1|C -1.697 -0.0672 -0.1461,1-2,3-1,5-1|H 1.7822 2.1957 -0.1833,6-1|H 0.5586 2.461 1.0818,6-1|H 0.0666 2.3279 -0.6333,6-1|H -0.7899 0.1199 1.7614,3-1|H 1.8721 -2.4697 0.0601,4-1|H 0.3018 -1.9615 0.583,4-1|H -2.9383 -0.4483 1.5044,5-1|H -3.7176 -0.6163 -0.033,5-1',
  '1-methyl-1-vinyl-hydrazine|C3H8N2|22475934|3d|13|12|N 0.4649 -0.0187 -0.0635|N 1.5828 -0.8474 0.0497,0-1|C 0.6837 1.4139 0.0105,0-1|C -0.7754 -0.5828 -0.0422,0-1|C -1.9561 0.0351 0.0455,3-2|H 1.7368 1.6672 -0.1597,2-1|H 0.4036 1.7972 0.9978,2-1|H 0.1013 1.9419 -0.7527,2-1|H -0.7654 -1.6689 -0.0882,3-1|H 1.5166 -1.5997 -0.6348,1-1|H 1.5764 -1.2869 0.9694,1-1|H -2.8734 -0.5444 0.0604,4-1|H -2.0466 1.1135 0.1061,4-1',
  '1-methyl-2-[1-(N\'-methylhydrazino)vinyl]hydrazine|C4H12N4|22078313|3d|20|19|N 1.3791 0.4772 -0.0409|N -0.9205 -0.2725 -0.0572|N 1.8682 -0.8042 -0.2357,0-1|N -2.2838 -0.077 -0.2027,1-1|C 0.0164 0.7538 0.0047,0-1,1-1|C 3.2578 -0.8342 0.2013,2-1|C -2.9674 -1.2941 0.2136,3-1|C -0.3497 2.0509 0.1169,4-2|H 2.0188 1.2643 -0.0907,0-1|H -0.5386 -1.1948 -0.2434,1-1|H 1.8273 -1.0183 -1.2318,2-1|H -2.4828 0.0972 -1.1875,3-1|H 3.3456 -0.5894 1.2655,5-1|H 3.8811 -0.143 -0.3768,5-1|H 3.66 -1.8426 0.0623,5-1|H -2.7621 -1.5261 1.2644,6-1|H -2.6816 -2.1528 -0.4038,6-1|H -4.0485 -1.1555 0.1132,6-1|H -1.388 2.3615 0.1661,7-1|H 0.3909 2.844 0.1668,7-1',
  '1-methyl-2-propyl-hydrazine|C4H12N2|18914450|3d|18|17|N 0.6658 -0.3858 -0.1428|N 1.7703 0.5294 -0.1156,0-1|C -0.5628 0.384 0.0109,0-1|C -1.7768 -0.5404 -0.0368,2-1|C -3.0741 0.2416 0.1001,3-1|C 2.9777 -0.2289 0.1841,1-1|H -0.5561 0.9177 0.9699,2-1|H -0.6482 1.1327 -0.7875,2-1|H -1.7937 -1.0931 -0.9841,3-1|H -1.7175 -1.2813 0.7696,3-1|H 0.6579 -0.8829 -1.0331,0-1|H -3.1081 0.7819 1.0515,4-1|H -3.1826 0.9677 -0.712,4-1|H -3.9315 -0.4378 0.0647,4-1|H 1.8631 0.9745 -1.0284,1-1|H 2.9123 -0.7121 1.1653,5-1|H 3.8354 0.4508 0.2107,5-1|H 3.1786 -0.9912 -0.5768,5-1',
  '1-methyl-3-(N\'-methylamidino)urea|C4H10N4O|20755737|3d|19|18|O -1.0354 1.3554 1.0E-4|N -0.0548 -0.7707 3.0E-4|N -2.3515 -0.5595 -1.0E-4|N 1.6767 0.7666 0|N 2.1235 -1.5862 -2.0E-4|C -1.1392 0.1303 3.0E-4,0-2,1-1,2-1|C 1.3139 -0.4749 2.0E-4,1-1,3-2,4-1|C -3.6402 0.0946 -3.0E-4,2-1|C 3.1068 1.0445 -2.0E-4,3-1|H -0.2937 -1.7584 -2.0E-4,1-1|H -2.334 -1.5741 0.0308,2-1|H -4.0583 0.0244 1.0068,7-1|H -4.2917 -0.4309 -0.7024,7-1|H -3.5484 1.1441 -0.2897,7-1|H 3.135 -1.5177 -8.0E-4,4-1|H 1.7295 -2.5209 -5.0E-4,4-1|H 3.5931 0.6463 -0.8969,8-1|H 3.5935 0.6458 0.896,8-1|H 3.2581 2.1285 0,8-1',
  '1-methyl-3-(methylamino)urea|C3H9N3O|288313|3d|16|15|O -0.534 -1.3978 0.0909|N 0.7119 0.5139 -0.3409|N 1.906 -0.1828 -0.4184,1-1|N -1.5575 0.6822 -0.0374|C -0.4651 -0.1811 -0.0808,0-2,1-1,3-1|C 2.8489 0.3231 0.5699,2-1|C -2.9101 0.2426 0.2167,3-1|H 0.7196 1.5158 -0.5025,1-1|H 2.2805 -0.0249 -1.3533,2-1|H -1.3929 1.6766 -0.1584,3-1|H 3.7911 -0.2279 0.4916,5-1|H 2.4671 0.1839 1.5869,5-1|H 3.0647 1.3856 0.414,5-1|H -3.0133 -0.8308 0.0407,6-1|H -3.5814 0.7959 -0.4443,6-1|H -3.1533 0.4707 1.2573,6-1',
  '1-methyl-3-(methylcarbamoyl)-1-nitroso-urea|C4H8N4O3|253840|3d|19|18|O -0.4047 1.9426 -7.0E-4|O 2.2736 1.2749 -0.0025|O -3.2328 -1.6878 -0.0011|N -1.8811 0.1562 0.0021|N 0.4624 -0.1998 0.0018|N 2.6163 -1.0216 0.0012|N -2.0514 -1.3252 -0.0020,2-2,3-1|C -0.5948 0.7224 0.0015,0-2,3-1,4-1|C 1.8282 0.1283 -2.0E-4,1-2,4-1,5-1|C -3.0757 0.9914 0,3-1|C 4.06 -0.9812 -3.0E-4,5-1|H 0.25 -1.1913 0.0033,4-1|H -2.8173 2.0535 0.0040,9-1|H -3.6677 0.7718 0.8937,9-1|H -3.6609 0.7769 -0.8992,9-1|H 2.1615 -1.9279 0.0469,5-1|H 4.4052 -1.0147 1.036,10-1|H 4.4205 -0.0669 -0.4781,10-1|H 4.43 -1.8564 -0.5392,10-1',
  '1-methyl-3-(methylcarbamoyl)urea|C4H9N3O2|253838|3d|18|17|O 1.4068 1.3474 6.0E-4|O -1.4063 1.3476 -3.0E-4|N -1.0E-4 -0.5125 -6.0E-4|N 2.2862 -0.8017 -2.0E-4|N -2.2862 -0.8013 4.0E-4|C 1.2479 0.1277 0,0-2,2-1,3-1|C -1.2479 0.1279 -7.0E-4,1-2,2-1,4-1|C 3.6781 -0.4174 4.0E-4,3-1|C -3.6784 -0.4176 6.0E-4,4-1|H -1.0E-4 -1.5284 5.0E-4,2-1|H 2.0592 -1.7902 -0.0449,3-1|H -2.0592 -1.7898 -0.0433,4-1|H 4.0162 -0.3502 -1.0366,7-1|H 4.2496 -1.187 0.5243,7-1|H 3.8113 0.5489 0.4933,7-1|H -3.8114 0.5531 0.4848,8-1|H -4.2482 -1.1828 0.5327,8-1|H -4.0188 -0.3603 -1.0363,8-1',
  '1-methyl-3-(methylcarbamoylamino)urea|C4H10N4O2|349603|3d|20|19|O 1.8912 1.4461 -0.2533|O -1.8906 -1.4468 -0.2538|N 0.5783 -0.3689 0.3455|N -0.5783 0.3678 0.3455,2-1|N 2.841 -0.6454 0.08|N -2.8406 0.6448 0.08|C 1.7794 0.2541 0.032,0-2,2-1,4-1|C -1.7794 -0.255 0.0318,1-2,3-1,5-1|C 4.2065 -0.2699 -0.2041,4-1|C -4.2075 0.2732 -0.2037,5-1|H 0.5116 -1.3488 0.5989,2-1|H -0.5116 1.3475 0.5993,3-1|H 2.654 -1.602 0.3642,4-1|H -2.6519 1.6017 0.3622,5-1|H 4.2413 0.6143 -0.8451,8-1|H 4.6996 -1.1101 -0.6983,8-1|H 4.7072 -0.0571 0.7436,8-1|H -4.7209 0.1075 0.7466,9-1|H -4.2476 -0.6366 -0.8075,9-1|H -4.6849 1.0979 -0.7379,9-1',
  '1-methyl-3-(ureidomethyl)urea|C4H10N4O2|22966822|3d|20|19|O -2.2511 -1.273 0.5582|O 2.4827 0.5222 1.3202|N -0.5298 -0.0293 -0.3797|N 1.8105 -0.5093 -0.6528|N -2.6506 0.8511 -0.2888|N 3.8371 0.5659 -0.5333|C 0.5284 -1.0005 -0.1908,2-1,3-1|C -1.8482 -0.2462 0.0135,0-2,2-1,4-1|C 2.6847 0.215 0.1466,1-2,3-1,5-1|C -4.0637 0.9043 0.0067,4-1|H 0.2787 -1.9013 -0.7595,6-1|H 0.5832 -1.2524 0.8732,6-1|H -0.2927 0.8492 -0.8289,2-1|H 2.0675 -0.6804 -1.6199,3-1|H -2.2332 1.6398 -0.7729,4-1|H -4.6131 0.6548 -0.9044,9-1|H -4.3127 1.9219 0.3166,9-1|H -4.324 0.1978 0.7987,9-1|H 4.5721 1.099 -0.0809,5-1|H 3.9857 0.3027 -1.5016,5-1',
  '1-methyl-3-methylene-urea|C3H6N2O|20677084|3d|12|11|O 0.0163 -1.3497 0|N -1.1117 0.6526 4.0E-4|N 1.1743 0.6655 -2.0E-4|C -2.4368 0.0794 -5.0E-4,1-1|C 0.0401 -0.1188 5.0E-4,0-2,1-1,2-1|C 2.3178 0.0709 -2.0E-4,2-2|H -1.0173 1.6634 -0.0208,1-1|H -2.6548 -0.2936 -1.0045,3-1|H -3.1544 0.8561 0.2729,3-1|H -2.4852 -0.7464 0.714,3-1|H 3.24 0.6728 -8.0E-4,5-1|H 2.4455 -1.0246 5.0E-4,5-1',
  '1-methyl-3-methylol-urea|C3H8N2O2|21719992|3d|15|14|O 2.6384 -0.0852 0.7433|O -0.4187 -1.349 -0.1845|N 0.6861 0.6895 -0.2729|N -1.5844 0.641 0.0822|C 2.0115 0.1627 -0.5031,0-1,2-1|C -0.4381 -0.1202 -0.1295,1-2,2-1,3-1|C -2.8949 0.0613 0.2645,3-1|H 0.578 1.6947 -0.1815,2-1|H 1.9536 -0.7698 -1.0717,4-1|H 2.5854 0.9103 -1.057,4-1|H -1.5055 1.6531 0.0716,3-1|H -3.4165 0.0863 -0.6955,6-1|H -3.4407 0.6651 0.9932,6-1|H -2.8191 -0.9708 0.6153,6-1|H 3.5297 -0.4233 0.5522,0-1',
  '1-methyl-3-nitro-1-nitroso-urea|C2H4N4O4|179671|3d|14|13|O -0.3244 1.7801 -3.0E-4|O -2.8896 -1.4017 -6.0E-4|O -2.5988 0.8034 0.0010|O 3.0673 -1.321 4.0E-4|N 1.4223 0.2676 -4.0E-4|N -0.8104 -0.4936 -4.0E-4|N -2.2189 -0.3687 4.0E-4,1-1,2-2,5-1|N 1.8416 -1.1641 3.0E-4,3-2,4-1|C 0.0529 0.6046 -6.0E-4,0-2,4-1,5-1|C 2.4579 1.2936 1.0E-4,4-1|H 3.0741 1.1795 0.8971,9-1|H 2.0237 2.2967 -5.0E-4,9-1|H 3.0756 1.179 -0.8957,9-1|H -0.4851 -1.4535 -0.0012,5-1',
  '1-methyl-3-nitroso-urea|C2H5N3O2|114836|3d|12|11|O -0.6459 1.4132 0|O 2.945 -0.4331 1.0E-4|N -1.5524 -0.7202 -1.0E-4|N 0.7279 -0.4577 -1.0E-4|N 1.9588 0.3102 1.0E-4,1-2,3-1|C -0.4992 0.1911 -2.0E-4,0-2,2-1,3-1|C -2.9342 -0.3036 2.0E-4,2-1|H -1.3418 -1.7124 0.0435,2-1|H -3.0596 0.5962 -0.6075,6-1|H -3.2318 -0.0935 1.0307,6-1|H -3.543 -1.1162 -0.4026,6-1|H 0.822 -1.4672 -8.0E-4,3-1',
  '1-methyl-3-ureido-urea|C3H8N4O2|255066|3d|17|16|O 1.4835 -1.4258 -0.2615|O -2.4147 1.338 -0.293|N 0.0937 0.3367 0.3208|N 2.3517 0.6929 0.1144|N -1.0361 -0.4394 0.2852,2-1|N -3.2852 -0.7697 -0.0261|C 1.3228 -0.2414 0.0318,0-2,2-1,3-1|C 3.734 0.3618 -0.1398,3-1|C -2.2498 0.147 -0.0317,1-2,4-1,5-1|H -0.0126 1.3108 0.5828,2-1|H -0.9399 -1.4222 0.5169,4-1|H 2.1165 1.6585 0.3222,3-1|H 3.9447 0.5547 -1.1946,7-1|H 3.9275 -0.6896 0.087,7-1|H 4.3632 1.0014 0.4834,7-1|H -3.1273 -1.7479 0.1916,5-1|H -4.2366 -0.49 -0.2401,5-1',
  '1-methyl-3-vinyl-urea|C4H8N2O|18417868|3d|15|14|O -0.6892 -1.4289 2.0E-4|N -1.5592 0.7218 1.0E-4|N 0.7205 0.4237 1.0E-4|C -0.5222 -0.2097 -2.0E-4,0-2,1-1,2-1|C -2.9531 0.3441 0,1-1|C 1.9123 -0.2386 -2.0E-4,2-1|C 3.0909 0.3877 1.0E-4,5-2|H -1.3285 1.7095 -0.0434,1-1|H -3.2943 0.2914 -1.0368,4-1|H -3.5193 1.1101 0.5347,4-1|H -3.0899 -0.6275 0.4814,4-1|H 0.7427 1.4398 8.0E-4,2-1|H 1.8697 -1.3223 -7.0E-4,5-1|H 4.014 -0.1819 -2.0E-4,6-1|H 3.163 1.4701 6.0E-4,6-1',
  '1-methylallylamine|C4H9N|15584178|3d|14|13|N -1.2054 1.2243 0.0451|C -0.4472 0.023 -0.3113,0-1|C -1.2747 -1.213 0.0406,1-1|C 0.8683 -0.0088 0.4179,1-1|C 2.0591 -0.0255 -0.1923,3-2|H -0.2787 0.0369 -1.3947,1-1|H -1.492 -1.269 1.114,2-1|H -2.2304 -1.2105 -0.4958,2-1|H -0.7429 -2.1295 -0.2396,2-1|H 0.8462 -0.0166 1.5055,3-1|H -1.5018 1.1708 1.0196,0-1|H -2.0662 1.2552 -0.5009,0-1|H 2.974 -0.0473 0.3897,4-1|H 2.1434 -0.0181 -1.2733,4-1',
  '1-methylallylhydrazine|C4H10N2|20337531|3d|16|15|N -1.3403 -0.019 -0.3473|N -1.6404 -1.2956 0.2108,0-1|C -0.0894 0.4533 0.2502,0-1|C -0.0215 1.9755 0.1298,2-1|C 1.0945 -0.1743 -0.4339,2-1|C 1.9971 -0.9399 0.1904,4-2|H -0.0734 0.2296 1.3268,2-1|H -0.0564 2.3034 -0.9161,3-1|H -0.856 2.4502 0.6587,3-1|H 0.9065 2.3608 0.568,3-1|H -2.097 0.6197 -0.1034,0-1|H 1.2193 0.0054 -1.4995,4-1|H -2.5616 -1.5879 -0.1136,1-1|H -0.9882 -1.989 -0.1542,1-1|H 2.8296 -1.3659 -0.3588,5-1|H 1.9231 -1.1547 1.2507,5-1',
  '1-methylallylphosphine|C4H9P|10749138|3d|14|13|P -1.29 -1.431 -0.0455|C -0.4199 0.1405 0.3638,0-1|C -1.2177 1.358 -0.0794,1-1|C 0.8594 -0.0051 -0.4067,1-1|C 2.0682 -0.0624 0.1677,3-2|H -0.2403 0.188 1.4433,1-1|H -2.1784 1.4136 0.4455,2-1|H -0.667 2.2796 0.1416,2-1|H -1.4294 1.3517 -1.1556,2-1|H 0.8174 -0.0208 -1.4952,3-1|H -1.6501 -1.1173 -1.3782,0-1|H -2.5462 -1.1029 0.5174,0-1|H 2.962 -0.1454 -0.4409,4-1|H 2.187 -0.0283 1.2451,4-1',
  '1-methylene-3-methylol-urea|C3H6N2O2|20245896|3d|13|12|O -2.6147 -0.0802 0.7306|O 0.4399 -1.3384 -0.175|N -0.6528 0.6826 -0.275|N 1.6019 0.6555 0.0964|C -1.9735 0.1469 -0.5125,0-1,2-1|C 0.4749 -0.1091 -0.1212,1-2,2-1,3-1|C 2.7244 0.0426 0.2567,3-2|H -1.9078 -0.7948 -1.0648,4-1|H -2.5427 0.8835 -1.0858,4-1|H -0.5472 1.6895 -0.1982,2-1|H -3.5031 -0.4236 0.5348,0-1|H 3.6401 0.6286 0.4321,6-1|H 2.8397 -1.0539 0.2307,6-1',
  '1-methyleneguanidine|C2H5N3|21954280|3d|10|9|N -0.8715 1.2939 0.0025|N 0.8225 -0.3546 -0.4397|N -1.2612 -1.0063 0.1848|C -0.4592 -0.0141 -0.0675,0-1,1-1,2-2|C 1.7693 0.0812 0.3198,1-2|H -1.8213 1.5314 0.2669,0-1|H -0.2421 2.0589 -0.2152,0-1|H -0.7442 -1.8839 0.0595,2-1|H 2.8169 -0.153 0.0748,4-1|H 1.5926 0.6852 1.2263,4-1',
  '1-methylethylamine|C3H8N|520257|2d|12|11|N 2.5369 -0.44|C 3.403 0.06,0-1|C 4.269 -0.44,1-1|C 3.403 1.06,1-1|H 3.959 -0.9769,2-1|H 4.8059 -0.75,2-1|H 4.579 0.0969,2-1|H 4.023 1.06,3-1|H 3.403 1.68,3-1|H 2.783 1.06,3-1|H 2.0 -0.13,0-1|H 2.5369 -1.06,0-1',
  '1-methyliminoacetone|C4H7NO|13614138|3d|13|12|O -1.2375 1.2737 0.0406|N 1.3286 0.3077 -0.2098|C -1.0326 0.0701 0.0361,0-2|C -2.084 -0.9848 -0.1109,2-1|C 0.3674 -0.419 0.2243,1-2,2-1|C 2.658 -0.2478 0.0198,1-1|H -2.1679 -1.5548 0.8175,3-1|H -3.0463 -0.5121 -0.3261,3-1|H -1.8285 -1.6482 -0.9412,3-1|H 0.4703 -1.3878 0.7406,4-1|H 3.2358 0.4378 0.6472,5-1|H 3.1784 -0.3512 -0.9373,5-1|H 2.6532 -1.2293 0.5071,5-1',
  '1-methyliminopropan-2-ol|C4H9NO|22986869|3d|15|14|O -1.6185 -1.2219 -0.1388|N 1.4124 0.0022 0.4846|C -1.0101 -0.0259 0.3184,0-1|C -1.8206 1.179 -0.1226,2-1|C 0.3728 0.0165 -0.2757,1-2,2-1|C 2.664 0.0501 -0.2658,1-1|H -0.9413 -0.065 1.4106,2-1|H -1.931 1.2012 -1.2128,3-1|H -1.3455 2.1136 0.1916,3-1|H -2.831 1.1383 0.2975,3-1|H 0.4464 0.0562 -1.378,4-1|H -2.5194 -1.2517 0.2257,0-1|H 2.7299 0.9573 -0.8762,5-1|H 2.7777 -0.8316 -0.9055,5-1|H 3.5023 0.0615 0.4376,5-1',
  '1-methylol-3-(methylolcarbamoyl)urea|C4H9N3O4|21450626|3d|20|19|O 4.5403 -1.073 -0.0836|O -4.2136 -0.5456 -0.8824|O 1.2653 1.6103 -0.1238|O -1.5343 1.4219 0.0867|N 0.0023 -0.3308 0.1554|N 2.2985 -0.4624 0.0098|N -2.2512 -0.7705 0.3547|C 1.1958 0.3887 0.0022,2-2,4-1,5-1|C -1.2864 0.2216 0.1889,3-2,4-1,6-1|C 3.6496 0.0245 -0.1315,0-1,5-1|C -3.6664 -0.4846 0.4235,1-1,6-1|H 0.0777 -1.3393 0.251,4-1|H 2.1537 -1.4609 0.1185,5-1|H -1.954 -1.7402 0.3988,6-1|H 3.7434 0.5407 -1.0914,9-1|H 3.8656 0.7177 0.6868,9-1|H -4.1384 -1.2444 1.052,10-1|H -3.833 0.5122 0.8413,10-1|H 5.4394 -0.7158 -0.1813,0-1|H -5.1656 -0.3655 -0.8013,1-1',
  '1-methylol-3-(ureidomethyl)urea|C4H10N4O3|15920062|3d|21|20|O -0.6787 -0.6364 -1.1815|O -4.4105 -0.3659 0.798|O 2.27 -1.1909 -0.7387|N -0.1824 1.2839 0.0273|N 2.1562 0.8474 0.375|N -2.2404 0.2872 0.2614|N 3.5704 -0.8053 1.1134|C 1.1638 1.4785 -0.4707,3-1,4-1|C -1.0023 0.2325 -0.3729,0-2,3-1,5-1|C -3.2743 -0.6891 0.0203,1-1,5-1|C 2.6283 -0.4418 0.1682,2-2,4-1,6-1|H 1.2418 1.0847 -1.4887,7-1|H 1.3655 2.5532 -0.4785,7-1|H -0.5312 1.9329 0.7257,3-1|H 2.5006 1.3666 1.1765,4-1|H -2.4287 1.0427 0.9123,5-1|H -3.5402 -0.6776 -1.0404,9-1|H -2.9067 -1.6833 0.2913,9-1|H 4.0083 -1.7201 1.0937,6-1|H 3.8539 -0.1727 1.8541,6-1|H -4.1069 -0.2742 1.7169,1-1',
  '1-methylperoxyethanol|C3H8O3|21335746|3d|14|13|O 0.2622 -0.6237 -0.057|O -1.0484 1.3304 -0.2356|O 1.3495 0.2134 0.4372,0-1|C -0.9393 0.034 0.3395,0-1,1-1|C -2.1093 -0.7995 -0.1523,3-1|C 2.4853 -0.1545 -0.3317,2-1|H -0.9632 0.1259 1.4304,3-1|H -2.0747 -0.9206 -1.2412,4-1|H -2.0824 -1.8029 0.2847,4-1|H -3.0633 -0.3241 0.0965,4-1|H -1.407 1.242 -1.1345,1-1|H 3.3378 0.445 -0.0027,5-1|H 2.3005 0.0423 -1.3918,5-1|H 2.7151 -1.2131 -0.1795,5-1',
  '1-methylperoxypropan-2-ol|C4H10O3|23524846|3d|17|16|O 0.881 0.1274 0.3543|O -1.5632 1.3657 -0.2111|O 2.0587 -0.5757 -0.1374,0-1|C -1.5168 0.0485 0.3352,1-1|C -0.2297 -0.618 -0.1334,0-1,3-1|C -2.7437 -0.7209 -0.1305,3-1|C 3.1137 0.3731 -0.077,2-1|H -1.5126 0.1472 1.4263,3-1|H -0.1673 -1.645 0.2432,4-1|H -0.1802 -0.6297 -1.2286,4-1|H -2.7877 -0.7655 -1.2243,5-1|H -2.7459 -1.7415 0.2638,5-1|H -3.6591 -0.2186 0.2002,5-1|H -2.3808 1.7859 0.1064,1-1|H 4.0301 -0.1015 -0.4367,6-1|H 3.265 0.7012 0.9555,6-1|H 2.8839 1.2313 -0.7152,6-1',
  '1-methylperoxypropane|C4H10O2|22959854|3d|16|15|O 0.647 -0.4038 -0.1596|O 1.7546 0.5431 -0.1161,0-1|C -1.74 -0.5323 -0.0359|C -0.5257 0.3829 -0.0022,0-1,2-1|C -3.0364 0.2435 0.1123,2-1|C 2.9005 -0.2335 0.2014,1-1|H -1.7497 -1.0963 -0.9763,2-1|H -1.6596 -1.2797 0.7625,2-1|H -0.5774 1.1165 -0.8148,3-1|H -0.4755 0.9162 0.954,3-1|H -3.0634 0.7844 1.0637,4-1|H -3.1545 0.9688 -0.699,4-1|H -3.892 -0.4385 0.0851,4-1|H 3.7684 0.4291 0.2476,5-1|H 3.0696 -0.9873 -0.5729,5-1|H 2.7694 -0.7157 1.1745,5-1',
  '1-methylphosphonoylacetylene|C3H5OP|23396781|3d|10|9|P -0.7275 -0.1437 0.5416|O -1.0643 -1.3583 -0.285,0-2|C -1.434 1.3258 -0.2187,0-1|C 1.0321 0.0305 0.1203,0-1|C 2.1937 0.1456 -0.1582,3-3|H -0.8764 -0.1653 1.9444,0-1|H -1.2172 1.3537 -1.2902,2-1|H -2.5188 1.3264 -0.0822,2-1|H -1.0259 2.227 0.2471,2-1|H 3.2244 0.2478 -0.4055,4-1',
  '1-methylprop-1-enylamine|C4H9N|6713387|3d|14|13|N 1.693 0.7253 0|C 0.4912 0.0728 0,0-1|C -0.7214 0.6595 0,1-2|C 0.5877 -1.4316 0,1-1|C -2.0505 -0.026 0,2-1|H -0.7638 1.7474 0.0054,2-1|H 0.2991 -1.835 -0.9764,3-1|H -0.0445 -1.8747 0.7769,3-1|H 1.6091 -1.7719 0.2058,3-1|H -2.6568 0.3572 -0.8272,4-1|H -2.5775 0.1904 0.9344,4-1|H -1.991 -1.1105 -0.1154,4-1|H 2.5597 0.203 -0.0106,0-1|H 1.7136 1.7376 -0.0013,0-1',
  '1-methylprop-1-enyldiazene|C4H8N2|20732290|3d|14|13|N -1.2898 -0.4934 0.4118|N -2.1274 -0.252 -0.4706,0-2|C -0.059 0.0578 0.1718,0-1|C 1.0524 -0.6896 0.0512,2-2|C -0.0087 1.554 0.0468,2-1|C 2.4325 -0.1767 -0.2111,3-1|H 0.9661 -1.7692 0.1593,3-1|H -0.0466 1.8536 -1.0055,4-1|H 0.8868 1.9806 0.5095,4-1|H -0.8597 2.0173 0.56,4-1|H 2.8898 -0.7666 -1.0126,5-1|H 2.4659 0.8685 -0.5265,5-1|H 3.0488 -0.2912 0.6858,5-1|H -3.035 -0.68 -0.2564,1-1',
  '1-methylprop-2-enylideneamine|C4H7N|15183811|3d|12|11|N 1.5487 -0.8577 -3.0E-4|C 0.5265 -0.0599 3.0E-4,0-2|C 0.727 1.4371 0,1-1|C -0.846 -0.6314 2.0E-4,1-1|C -1.9561 0.1119 -2.0E-4,3-2|H 0.27 1.872 0.8935,2-1|H 1.7911 1.6895 0.0014,2-1|H 0.2725 1.8711 -0.8952,2-1|H -0.9239 -1.7143 5.0E-4,3-1|H -2.9282 -0.3706 -3.0E-4,4-1|H -1.943 1.1952 -6.0E-4,4-1|H 2.4259 -0.3278 -5.0E-4,0-1',
  '1-methylprop-2-ynylamine|C4H7N|10290734|3d|12|11|N 1.1541 -1.2333 0.1768|C 0.5534 -0.0254 -0.3869,0-1|C 1.2477 1.2155 0.168,1-1|C -0.8888 0.0085 -0.0958,1-1|C -2.0663 0.0347 0.1378,3-3|H 0.6975 -0.0445 -1.4736,1-1|H 1.1441 1.284 1.2576,2-1|H 0.8171 2.1278 -0.2607,2-1|H 2.3171 1.2084 -0.0704,2-1|H 2.1542 -1.2432 -0.0205,0-1|H 0.7669 -2.0565 -0.2836,0-1|H -3.1107 0.0579 0.345,4-1',
  '1-methylpropa-1,2-dienylphosphine|C4H7P|145617|3d|12|11|P -1.4358 1.4218 -0.0016|C -0.4323 -0.1315 0.0044,0-1|C -1.1483 -1.4443 -0.0022,1-1|C 0.8628 0.0045 0.0012,1-2|C 2.1535 0.1495 -0.0018,3-2|H -1.8186 -1.5263 0.8599,2-1|H -1.7413 -1.5575 -0.9158,2-1|H -0.4452 -2.2833 0.0441,2-1|H -2.4874 0.999 -0.8489,0-1|H -0.6543 2.1916 -0.8962,0-1|H 2.8013 -0.6706 0.2847,4-1|H 2.6023 1.0923 -0.2923,4-1',
  '1-methylpropylideneamine|C4H9N|12355452|3d|14|13|N -0.9785 -1.2537 -0.1601|C 0.8907 0.0544 0.6618|C -0.5098 -0.0798 0.1136,0-2,1-1|C 1.9055 0.111 -0.4646,1-1|C -1.3078 1.168 -0.1507,2-1|H 0.9518 0.9593 1.2751,1-1|H 1.1009 -0.8032 1.3102,1-1|H 2.9187 0.2026 -0.0614,3-1|H 1.7185 0.9679 -1.1201,3-1|H 1.8618 -0.7935 -1.0802,3-1|H -1.3691 1.7591 0.767,4-1|H -0.8083 1.7582 -0.9236,4-1|H -2.3201 0.9267 -0.4847,4-1|H -1.9278 -1.1857 -0.541,0-1',
  '1-nitro-2-propyl-guanidine|C4H10N4O2|37047|3d|20|19|O 3.3158 0.7684 -0.061|O 1.2819 1.5578 0.2283|N -0.6894 -0.1664 0.1622|N 1.6403 -0.6432 -0.1074|N 0.1588 -2.362 -0.2157|N 2.09 0.6454 0.0302,0-1,1-2,3-1|C -3.0389 0.4229 0.4465|C -2.0421 -0.704 0.2061,2-1,6-1|C -3.0072 1.4769 -0.651,6-1|C 0.2909 -0.9959 -0.0382,2-2,3-1,4-1|H -4.0487 0.0015 0.5106,6-1|H -2.828 0.9057 1.4082,6-1|H -2.1392 -1.4305 1.0216,7-1|H -2.2907 -1.205 -0.7375,7-1|H -3.7746 2.2353 -0.4656,8-1|H -2.0391 1.9858 -0.6923,8-1|H -3.2038 1.0291 -1.6304,8-1|H 2.2946 -1.4048 -0.2703,3-1|H -0.7424 -2.8257 -0.1999,4-1|H 0.969 -2.9529 -0.3678,4-1',
  '1-nitro-N-nitroso-formamide|CHN3O4|17885831|3d|9|8|O 0.2628 1.6804 1.0E-4|O 1.417 -1.5509 1.0E-4|O 2.6015 0.315 -1.0E-4|O -3.0711 -0.5459 -1.0E-4|N -0.8643 -0.3276 0|N 1.542 -0.3215 0,1-1,2-2|N -2.1727 0.3016 0,3-2,4-1|C 0.2848 0.4488 1.0E-4,0-2,4-1,5-1|H -0.8545 -1.3422 0,4-1',
  '1-nitroacetone|C3H5NO3|66296|3d|12|11|O -1.0072 1.2959 0.1825|O 1.7472 -0.1034 1.113|O 1.7683 0.2859 -1.0555|N 1.2493 -0.1795 -0.0247,1-1,2-2|C -0.0324 -0.8871 -0.1671,3-1|C -1.1701 0.0893 0.0059,0-2,4-1|C -2.5552 -0.501 -0.054,5-1|H -0.0756 -1.6626 0.6023,4-1|H -0.0647 -1.336 -1.1634,4-1|H -2.6744 -1.2371 0.7448,6-1|H -3.2996 0.2888 0.0794,6-1|H -2.7106 -0.9719 -1.0277,6-1',
  '1-nitroacetylene|C2HNO2|12009213|3d|6|5|O 1.1503 -1.1068 1.0E-4|O 1.1504 1.1068 1.0E-4|N 0.5972 0 -2.0E-4,0-1,1-2|C -0.8489 -2.0E-4 -3.0E-4,2-1|C -2.049 2.0E-4 2.0E-4,3-3|H -3.114 4.0E-4 6.0E-4,4-1',
  '1-nitrobut-2-yne|C4H5NO2|9793704|3d|12|11|O 1.9911 -1.0108 -0.6021|O 1.9105 1.1725 -0.3175|N 1.559 0.0118 -0.0415,0-1,1-2|C 0.5427 -0.1599 1.0098,2-1|C -0.8073 -0.0773 0.462,3-1|C -3.2756 0.0732 -0.5269|C -1.9204 -0.0095 0.0161,4-3,5-1|H 0.7248 -1.1305 1.4825,3-1|H 0.7201 0.6179 1.7598,3-1|H -3.7208 1.0501 -0.3154,5-1|H -3.2696 -0.0693 -1.6117,5-1|H -3.9186 -0.6952 -0.0871,5-1',
  '1-nitrobut-3-en-2-one|C4H5NO3|20617573|3d|13|12|O 0.5888 -1.2454 0.1557|O -2.1798 0.0622 1.1281|O -2.2145 -0.3272 -1.0402|N -1.6999 0.1569 -0.016,1-1,2-2|C -0.4473 0.9119 -0.1745,3-1|C 0.716 -0.0357 -0.0142,0-2,4-1|C 2.0616 0.602 -0.083,5-1|C 3.1751 -0.1248 0.0441,6-2|H -0.4255 1.688 0.5959,4-1|H -0.4468 1.3589 -1.1726,4-1|H 2.1121 1.6736 -0.2392,6-1|H 4.146 0.3567 -0.0087,7-1|H 3.1573 -1.1975 0.2011,7-1',
  '1-nitrobut-3-yn-2-one|C4H3NO3|20617574|3d|11|10|O -0.4091 1.4682 -0.1831|O 2.1856 -0.2412 -1.0998|O 2.2128 0.1534 1.0677|N 1.6689 -0.2714 0.0319,1-1,2-2|C 0.3131 -0.8276 0.1532,3-1|C -0.6811 0.2867 -0.0206,0-2,4-1|C -2.0688 -0.1168 0.0119,5-1|C -3.2214 -0.4513 0.0387,6-3|H 0.1893 -1.5857 -0.6254,4-1|H 0.2198 -1.2801 1.1445,4-1|H -4.2439 -0.7482 0.0626,7-1',
  '1-nitrobutan-1-ol|C4H9NO3|22245434|3d|17|16|O 1.2676 -1.8011 0.011|O 1.6627 1.3172 0.7976|O 1.2793 0.6643 -1.2696|N 1.2047 0.5302 -0.0416,1-1,2-2|C -0.9223 -0.7555 -0.0948|C -1.7788 0.4453 0.3121,4-1|C 0.4978 -0.6973 0.4633,0-1,3-1,4-1|C -3.211 0.2968 -0.178,5-1|H -0.9049 -0.8436 -1.1892,4-1|H -1.3928 -1.6819 0.26,4-1|H -1.3643 1.3726 -0.0981,5-1|H -1.7829 0.5449 1.4039,5-1|H 0.5122 -0.6707 1.5573,6-1|H -3.679 -0.5991 0.2423,7-1|H -3.8067 1.164 0.1237,7-1|H -3.246 0.2235 -1.2696,7-1|H 1.2009 -1.8429 -0.9585,0-1',
  '1-nitrobutan-2-ol|C4H9NO3|95538|3d|17|16|O 0.6318 -1.2816 0.3466|O -2.1633 -0.9789 -0.3947|O -2.2393 0.8845 0.7785|N -1.7198 0.1326 -0.0626,1-1,2-2|C 0.6965 0.1342 0.1717,0-1|C 2.0355 0.5037 -0.4776,4-1|C -0.4684 0.5877 -0.699,3-1,4-1|C 3.227 0.0177 0.3371,5-1|H 0.6214 0.5933 1.1655,4-1|H 2.0986 1.5912 -0.5996,5-1|H 2.1027 0.0547 -1.4761,5-1|H -0.4395 0.1313 -1.6946,6-1|H -0.5146 1.6762 -0.8023,6-1|H 3.2777 -1.075 0.3657,7-1|H 3.1796 0.3914 1.3648,7-1|H 4.1584 0.3786 -0.1113,7-1|H 1.2138 -1.5155 1.0892,0-1',
  '1-nitrobutan-2-one oxime|C4H8N2O3|21313731|3d|17|16|O -0.2496 -2.2612 0.1888|O -1.5535 1.8128 -0.2029|O -2.3474 -0.2422 -0.234|N -1.5013 0.607 0.1015,1-1,2-2|N 0.7586 -1.5227 -0.4316,0-1|C 1.6729 0.7992 -0.5847|C 0.7148 -0.2711 -0.0866,4-2,5-1|C -0.3514 0.1477 0.8937,3-1,6-1|C 2.8569 0.9305 0.3558,5-1|H 2.0216 0.5106 -1.5821,5-1|H 1.15 1.7554 -0.6761,5-1|H 3.0E-4 1.0019 1.482,7-1|H -0.6838 -0.6146 1.6004,7-1|H 2.5339 1.2325 1.3574,8-1|H 3.3892 -0.0216 0.452,8-1|H 3.56 1.681 -0.0182,8-1|H -0.0849 -3.152 -0.1638,0-1',
  '1-nitrobutan-2-one|C4H7NO3|13262584|3d|15|14|O -0.6044 -1.1993 0.1109|O 2.1863 -0.0078 1.1336|O 2.2066 -0.3452 -1.0436|N 1.7165 0.1438 -0.0091,1-1,2-2|C -2.0615 0.7093 -0.0873|C -0.7081 0.0189 -0.0267,0-2,4-1|C 0.4866 0.9369 -0.1464,3-1,5-1|C -3.222 -0.2566 0.0685,4-1|H -2.1389 1.2232 -1.051,4-1|H -2.0994 1.4562 0.7126,4-1|H 0.476 1.6846 0.6509,6-1|H 0.5 1.4205 -1.1266,6-1|H -3.2156 -1.0105 -0.7257,7-1|H -4.1741 0.2809 0.0218,7-1|H -3.1714 -0.7805 1.0287,7-1',
  '1-nitrobutane|C4H9NO2|12302|3d|16|15|O 2.107 -1.1167 0.2572|O 2.1327 1.0863 0.2791|N 1.6198 -0.0065 -0.0197,0-1,1-2|C -0.7862 0.0402 0.2279|C -2.1389 -4.0E-4 -0.482,3-1|C 0.3554 0.0186 -0.7738,2-1,3-1|C -3.2897 -0.0216 0.5113,4-1|H -0.7254 0.9409 0.8523,3-1|H -0.7077 -0.8179 0.9082,3-1|H -2.1996 -0.8911 -1.1182,4-1|H -2.2421 0.8734 -1.1359,4-1|H 0.3305 -0.8726 -1.4093,5-1|H 0.3619 0.9084 -1.4114,5-1|H -4.2471 -0.0487 -0.0184,6-1|H -3.2342 -0.9033 1.1577,6-1|H -3.2772 0.8708 1.1451,6-1',
  '1-nitroethane|C2H5NO2|6587|3d|10|9|O 1.0761 1.0889 0.1633|O 1.0351 -1.1139 0.1421|N 0.5295 -4.0E-4 -0.0865,0-1,1-2|C -0.8191 0.0276 -0.6742,2-1|C -1.8216 -0.0022 0.4553,3-1|H -0.9082 0.9388 -1.2732,3-1|H -0.919 -0.8421 -1.3306,3-1|H -1.7172 -0.9084 1.0621,4-1|H -1.7026 0.8598 1.121,4-1|H -2.8406 0.0193 0.0562,4-1',
  '1-nitroethanol|C2H5NO3|22056827|3d|11|10|O 1.2179 1.2125 0.2936|O -1.652 0.1607 -0.8183|O -0.9111 -0.3432 1.1924|N -0.7485 -0.0234 0.0081,1-1,2-2|C 0.6698 0.1432 -0.4581,0-1,3-1|C 1.424 -1.1499 -0.2178,4-1|H 0.6446 0.4128 -1.5186,4-1|H 1.5031 -1.3835 0.8501,5-1|H 0.9478 -1.9956 -0.7246,5-1|H 2.4509 -1.0589 -0.5884,5-1|H 2.1443 1.318 0.0175,0-1',
  '1-nitroethanone|C2H3NO3|19860303|3d|9|8|O -1.2887 -1.176 0.2693|O 1.2408 1.1253 0.3067|O 1.4021 -0.9869 -0.3144|N 0.768 0.024 0.0066,1-1,2-2|C -1.4306 1.1442 -0.2933|C -0.6915 -0.1306 0.025,0-2,3-1,4-1|H -1.0328 1.599 -1.2049,4-1|H -2.4872 0.9155 -0.4629,4-1|H -1.3546 1.8415 0.5452,4-1',
  '1-nitroethylene|C2H3NO2|77197|3d|8|7|O -1.5639 0.6373 -3.0E-4|O -0.4513 -1.2635 2.0E-4|N -0.513 -0.0237 0,0-1,1-2|C 0.7094 0.6919 6.0E-4,2-1|C 1.8189 -0.0421 -5.0E-4,3-2|H 0.618 1.7668 0.0014,3-1|H 2.7786 0.4677 -3.0E-4,4-1|H 1.8671 -1.1252 -0.0016,4-1',
  '1-nitroethylurea|C3H7N3O3|20223980|3d|16|15|O -2.3523 0.2771 1.2875|O -2.2257 0.8377 -0.8386|O 2.2666 -0.8051 0.844|N 0.6195 0.3529 -0.3178|N -1.8043 0.2706 0.178,0-1,1-2|N 2.8057 1.0562 -0.3889|C -0.5055 -0.4884 0.062,3-1,4-1|C -0.7237 -1.6198 -0.9366,6-1|C 1.9197 0.1189 0.1104,2-2,3-1,5-1|H -0.3053 -0.9139 1.0527,6-1|H -0.9085 -1.2395 -1.948,7-1|H 0.1628 -2.2615 -0.9898,7-1|H -1.576 -2.2461 -0.6505,7-1|H 0.4514 1.1272 -0.9531,3-1|H 2.4986 1.8114 -0.9925,5-1|H 3.7941 1.0166 -0.164,5-1',
  '1-nitropropan-1-ol|C3H7NO3|22717621|3d|14|13|O 0.2699 -1.9133 -0.1134|O 1.482 1.0058 -0.8284|O 1.0779 0.3743 1.2413|N 0.88 0.3347 0.0204,1-1,2-2|C -1.5148 -0.299 0.2111|C -0.1823 -0.6138 -0.4626,0-1,3-1,4-1|C -2.0128 1.1114 -0.0685,4-1|H -1.4524 -0.4541 1.2959,4-1|H -2.2619 -1.0213 -0.141,4-1|H -0.2395 -0.5313 -1.5524,5-1|H -2.0802 1.2966 -1.1452,6-1|H -3.0112 1.2472 0.3599,6-1|H -1.3585 1.8689 0.3732,6-1|H 0.2646 -1.988 0.8562,0-1',
  '1-nitropropan-1-one oxime|C3H6N2O3|10329277|3d|14|13|O -1.8853 1.5112 0.0546|O 1.7404 -1.1348 0.2048|O 1.9266 0.999 -0.314|N 1.2784 -0.0052 0.0082,1-1,2-2|N -0.5048 1.3591 -0.0882,0-1|C -0.9801 -1.0413 0.5848|C -0.1602 0.1457 0.1854,3-1,4-2,5-1|C -1.415 -1.8337 -0.6356,5-1|H -1.8642 -0.7028 1.1353,5-1|H -0.4173 -1.6831 1.2704,5-1|H -2.0336 -2.6853 -0.3361,7-1|H -0.5516 -2.2168 -1.1893,7-1|H -1.9987 -1.2105 -1.3212,7-1|H -2.0038 2.4478 -0.1771,0-1',
  '1-nitropropan-2-ol|C3H7NO3|95537|3d|14|13|O -1.1562 -1.2934 -0.4092|O 1.8726 0.9326 -0.6078|O 1.6708 -1.0236 0.3856|N 1.2634 0.1147 0.101,1-1,2-2|C -1.127 0.1299 -0.3109,0-1|C -0.0341 0.5325 0.6668,3-1,4-1|C -2.4895 0.6073 0.1746,4-1|H -0.9326 0.5278 -1.3132,4-1|H 0.0057 1.6155 0.8219,5-1|H -0.1339 0.0328 1.6366,5-1|H -2.5257 1.6987 0.2442,6-1|H -3.2757 0.2748 -0.5117,6-1|H -2.7303 0.1848 1.1565,6-1|H -1.3486 -1.6525 0.4739,0-1',
  '1-nitropropane-1,1-diol|C3H7NO4|18676577|3d|15|14|O -0.4236 -0.9986 -1.3412|O 0.1577 -1.7063 0.8144|O 1.3347 0.7992 1.1158|O 1.4769 0.6734 -1.0743|N 0.9693 0.3685 0.0133,2-1,3-2|C -0.2044 -0.5934 0.0025,0-1,1-1,4-1|C -1.431 0.1009 0.6041,5-1|C -1.8795 1.3563 -0.1345,6-1|H -1.2552 0.3453 1.6595,6-1|H -2.2684 -0.6094 0.6035,6-1|H -2.0924 1.1434 -1.1866,7-1|H -1.1228 2.145 -0.087,7-1|H -2.7953 1.7489 0.3194,7-1|H -1.3504 -1.2793 -1.4238,0-1|H 1.0964 -1.9066 0.6602,1-1',
  '1-nitropropane-1,3-diol|C3H7NO4|18435379|3d|15|14|O -1.2417 -1.8052 0.018|O 3.0869 0.3094 0.2145|O -1.6544 1.289 -0.8106|O -1.2535 0.6909 1.2696|N -1.1871 0.526 0.0442,2-1,3-2|C 0.9434 -0.7492 0.0756|C -0.4836 -0.7039 -0.4591,0-1,4-1,5-1|C 1.7899 0.4429 -0.3522,1-1,5-1|H 0.9471 -0.8301 1.1712,5-1|H 1.4248 -1.6776 -0.2592,5-1|H -0.5052 -0.6913 -1.5539,6-1|H 1.3675 1.3886 -6.0E-4,7-1|H 1.8868 0.479 -1.4419,7-1|H -2.118 -1.7664 -0.4024,0-1|H 3.6072 1.0763 -0.0799,1-1',
  '1-nitropropane|C3H7NO2|7903|3d|13|12|O 1.601 1.1031 0.1579|O 1.5977 -1.1 0.1312|N 1.0715 0.0051 -0.0885,0-1,1-2|C -1.2773 -0.0441 0.4848|C -0.2846 0.0111 -0.6621,2-1,3-1|C -2.7083 0.0248 -0.0233,3-1|H -1.1446 -0.9681 1.0612,3-1|H -1.1075 0.7873 1.1804,3-1|H -0.3901 0.9248 -1.256,4-1|H -0.3714 -0.8549 -1.3261,4-1|H -2.8868 0.9574 -0.5682,5-1|H -2.9271 -0.8127 -0.6935,5-1|H -3.4109 -0.0184 0.8148,5-1',
  '1-nitroso-1-propyl-urea|C4H9N3O2|13157|3d|18|17|O -1.1865 -1.9557 0.2277|O 0.2159 2.4272 0.0877|N -0.3864 0.225 0.1881|N -0.7336 1.6575 -0.094,1-2,2-1|N -2.625 -0.3123 -0.4001|C 0.9439 -0.104 0.6196,2-1|C 1.875 -0.4057 -0.5485,5-1|C 3.2812 -0.7767 -0.0993,6-1|C -1.3846 -0.7553 0.0188,0-2,2-1,4-1|H 0.8866 -0.9938 1.259,5-1|H 1.349 0.694 1.2523,5-1|H 1.4642 -1.227 -1.1484,6-1|H 1.9327 0.4648 -1.2129,6-1|H 3.2663 -1.6698 0.5333,7-1|H 3.9147 -0.9841 -0.9673,7-1|H 3.7376 0.0401 0.4688,7-1|H -2.8434 0.6596 -0.5867,4-1|H -3.3836 -0.9719 -0.5395,4-1',
  '1-nitrosoallylurea|C4H7N3O2|21117117|3d|16|15|O 1.942 0.5468 1.0804|O -1.1211 2.2422 0.1422|N 0.5688 -0.511 -0.4718|N -1.0239 1.3094 -0.6637,1-2|N 2.8455 -0.8214 -0.5278|C -0.7021 0.0123 0.0078,2-1,3-1|C -1.7732 -0.9927 -0.3046,5-1|C 1.7907 -0.1953 0.1114,0-2,2-1,4-1|C -2.5268 -1.5904 0.6261,6-2|H -0.6218 0.1916 1.087,5-1|H 0.5769 -1.0862 -1.3096,2-1|H -1.9449 -1.2523 -1.3475,6-1|H -3.2854 -2.3104 0.3394,8-1|H -2.402 -1.3747 1.6815,8-1|H 2.6995 -1.4317 -1.3247,4-1|H 3.8017 -0.689 -0.2159,4-1',
  '1-nitrosobutan-1-ol|C4H9NO2|21535584|3d|16|15|O 1.0029 -1.4216 -0.6276|O 2.042 1.0071 -0.507|N 1.3918 0.7802 0.5192,1-2|C -0.7559 -0.4553 0.7087|C -1.4797 0.2473 -0.4475,3-1|C 0.7596 -0.5811 0.5011,0-1,2-1,3-1|C -2.9607 0.4234 -0.1469,4-1|H -1.1821 -1.4609 0.819,3-1|H -0.9557 0.0847 1.6433,3-1|H -1.0442 1.2354 -0.6317,4-1|H -1.3657 -0.3345 -1.3693,4-1|H 1.1838 -1.0933 1.3724,5-1|H -3.446 -0.5447 0.0134,6-1|H -3.1097 1.0356 0.7483,6-1|H -3.4609 0.9195 -0.9846,6-1|H 1.9671 -1.4845 -0.7379,0-1',
  '1-nitrosobutane-2,3-dione|C4H5NO3|22138933|3d|13|12|O 0.0231 -1.5875 0.0523|O 2.4926 -0.6863 -0.197|O -2.9952 0.3062 -0.5358|N -2.2234 -0.056 0.3572,2-2|C -0.9156 0.6418 0.279,3-1|C 0.1801 -0.3738 0.0954,0-2,4-1|C 1.5997 0.1379 -0.0482,1-2,5-1|C 1.8387 1.6176 -0.0030,6-1|H -0.9279 1.3427 -0.56,4-1|H -0.7847 1.1689 1.2269,4-1|H 1.4989 2.0255 0.9518,7-1|H 2.9118 1.811 -0.0944,7-1|H 1.3304 2.1065 -0.8372,7-1',
  '1-nitrosobutane|C4H9NO|22340199|3d|15|14|O -2.7254 -0.2355 -0.4983|N -1.9393 -0.1651 0.4499,0-2|C 0.5302 -0.2701 0.1852|C 1.815 0.4852 -0.1684,2-1|C -0.7154 0.6033 0.0997,1-1,2-1|C 3.0349 -0.4178 -0.0681,3-1|H 0.4206 -1.1301 -0.4886,2-1|H 0.62 -0.6826 1.1988,2-1|H 1.9404 1.3391 0.5072,3-1|H 1.7423 0.8835 -1.187,3-1|H -0.6587 1.4319 0.8129,4-1|H -0.827 1.0235 -0.906,4-1|H 2.9526 -1.2662 -0.755,5-1|H 3.9411 0.14 -0.3244,5-1|H 3.1519 -0.8078 0.948,5-1',
  '1-nitrosobutylamine|C4H10N2O|19428787|3d|17|16|O -1.6599 1.6303 0.2193|N -1.5806 -1.6804 0.0010|N -1.2872 0.7057 -0.5122,0-2|C 0.6791 -0.7496 -0.0739|C 1.5972 0.4454 0.2132,3-1|C -0.7948 -0.4756 0.273,1-1,2-1,3-1|C 3.0462 0.1242 -0.1205,4-1|H 0.7713 -1.0196 -1.1351,3-1|H 1.0338 -1.614 0.5034,3-1|H 1.5238 0.7226 1.2712,4-1|H 1.2961 1.3188 -0.375,4-1|H -0.878 -0.2357 1.3403,5-1|H 3.1584 -0.1265 -1.1802,6-1|H 3.4074 -0.7215 0.4733,6-1|H 3.6847 0.9868 0.0942,6-1|H -2.5408 -1.539 0.313,1-1|H -1.2164 -2.4584 0.55,1-1',
  '1-nitrosoethanol|C2H5NO2|22280914|3d|10|9|O -1.2365 1.1588 0.0299|O 1.8878 0.0141 -0.2625|N 0.9063 -0.0048 0.4887,1-2|C -0.3857 0.0529 -0.268,0-1,2-1|C -1.1719 -1.221 0.0118,3-1|H -0.1466 0.1062 -1.3368,3-1|H -1.4604 -1.2822 1.068,4-1|H -0.5939 -2.1172 -0.2381,4-1|H -2.101 -1.2372 -0.5687,4-1|H -2.0138 1.0982 -0.5515,0-1',
  '1-nitrosoethylamine|C2H6N2O|15242144|3d|11|10|O 1.8845 0.0062 -0.2554|N -1.2149 1.1983 0.0316|N 0.8949 0.0020 0.4857,0-2|C -0.391 0.0337 -0.2842,1-1,2-1|C -1.1735 -1.2403 0.0223,3-1|H -0.1483 0.0535 -1.3535,3-1|H -1.4349 -1.3109 1.085,4-1|H -2.1027 -1.2808 -0.5574,4-1|H -0.5874 -2.1313 -0.2318,4-1|H -2.0768 1.167 -0.5118,1-1|H -0.7297 2.0479 -0.2552,1-1',
  '1-nitrosoethylurea|C3H7N3O2|22614343|3d|15|14|O -1.8316 -0.3891 -1.1965|O 2.5958 0.9993 -0.5786|N -0.3907 0.2021 0.5303|N 2.0136 0.4754 0.3779,1-2|N -2.6298 0.7028 0.6594|C 0.8301 -0.3324 -0.0543,2-1,3-1|C 1.04 -1.7841 0.3606,5-1|C -1.6274 0.1261 -0.0988,0-2,2-1,4-1|H 0.7487 -0.2767 -1.1465,5-1|H 1.1208 -1.8826 1.4497,6-1|H 1.9547 -2.1948 -0.0816,6-1|H 0.199 -2.407 0.0365,6-1|H -0.3487 0.6106 1.4595,2-1|H -2.4399 1.1232 1.5628,4-1|H -3.5898 0.7238 0.3322,4-1',
  '1-nitrosopropylamine|C3H8N2O|23618977|3d|14|13|O -2.2215 -0.5291 0.3743|N 0.2731 1.6252 -0.0298|N -1.3803 -0.1497 -0.4487,0-2|C 1.0111 -0.7196 -0.3377|C -0.0775 0.2245 0.201,1-1,2-1,3-1|C 2.3951 -0.4513 0.241,3-1|H 1.0705 -0.6489 -1.4323,3-1|H 0.736 -1.7584 -0.112,3-1|H -0.1811 0.0703 1.282,4-1|H 2.378 -0.5021 1.3344,5-1|H 3.1049 -1.202 -0.1214,5-1|H 2.7728 0.5321 -0.0552,5-1|H 0.3782 1.7994 -1.0286,1-1|H -0.4805 2.2296 0.2948,1-1',
  '1-nitrosopropylurea|C4H9N3O2|19755264|3d|18|17|O 2.0672 0.216 1.2344|O -2.1237 1.8959 0.0877|N 0.546 0.0935 -0.5203|N -1.7579 0.8579 -0.4755,1-2|N 2.8059 0.0532 -0.9341|C -0.6695 0.156 0.2783,2-1,3-1|C -1.1437 -1.2371 0.7201,5-1|C -1.544 -2.1646 -0.4234,6-1|C 1.8199 0.1292 0.0328,0-2,2-1,4-1|H -0.4496 0.7446 1.1779,5-1|H -0.3469 -1.7234 1.2966,6-1|H -2.0024 -1.1328 1.3957,6-1|H 0.4624 -0.0235 -1.526,2-1|H -2.3955 -1.7703 -0.9861,7-1|H -1.8356 -3.1417 -0.0246,7-1|H -0.7128 -2.3227 -1.1175,7-1|H 2.5806 -0.0178 -1.9206,4-1|H 3.7889 0.0669 -0.684,4-1',
  '1-phosphinideneacetone|C3H5OP|44717093|3d|10|9|P 2.177 0.0798 0.3414|O -0.7535 -1.3093 0.0283|C -1.6035 0.9443 0.2228|C -0.5735 -0.1048 -0.0615,1-2,2-1|C 0.7534 0.39 -0.5309,0-2,3-1|H -1.8565 1.4726 -0.6997,2-1|H -1.2217 1.6463 0.9685,2-1|H -2.5056 0.4705 0.6198,2-1|H 0.7507 0.9685 -1.4662,4-1|H 3.0527 0.7653 -0.5466,0-1',
  '1-phosphinoacetone|C3H7OP|44717095|3d|12|11|P 2.3282 0.0241 -0.0144|O -0.5221 1.3148 0.0049|C 0.6638 -0.79 0.019,0-1|C -0.573 0.0857 0.0041,1-2,2-1|C -1.8968 -0.6346 -0.0136,3-1|H 0.6174 -1.4087 0.9216,2-1|H 0.608 -1.4532 -0.8509,2-1|H -1.9847 -1.2614 0.8772,4-1|H -2.713 0.0932 -0.015,4-1|H -1.9685 -1.2475 -0.9154,4-1|H 2.0864 0.9688 1.0111,0-1|H 2.0711 0.9139 -1.0843,0-1',
  '1-phosphinoethane-1,2-diol|C2H7O2P|20466882|3d|12|11|P -1.0434 -1.5805 0.1086|O -1.3556 1.1853 -0.0159|O 1.9649 -0.1914 -0.2091|C -0.4338 0.1347 -0.3085,0-1,1-1|C 0.8679 0.4519 0.425,2-1,3-1|H -0.2577 0.151 -1.3901,3-1|H 0.8341 0.1519 1.4787,4-1|H 1.061 1.5307 0.4014,4-1|H -2.3173 -1.4638 -0.4961,0-1|H -1.489 -1.2905 1.4199,0-1|H -2.2125 0.9138 -0.3863,1-1|H 2.765 0.0532 0.2863,2-1',
  '1-phosphinoethanol|C2H7OP|20814946|3d|11|10|P 1.7138 0.0194 0.1026|O -0.8064 -1.1766 0.1365|C -0.0876 -0.0458 -0.3574,0-1,1-1|C -0.8197 1.203 0.1183,2-1|H -0.1425 -0.0917 -1.4499,2-1|H -0.8201 1.2734 1.2125,3-1|H -0.3752 2.1186 -0.2858,3-1|H -1.8708 1.1676 -0.1901,3-1|H 1.5425 0.3581 1.4659,0-1|H 1.9712 1.3388 -0.3397,0-1|H -0.6317 -1.2258 1.0918,1-1',
  '1-phosphinoethanone|C2H5OP|20452070|3d|9|8|P 1.6374 0.4254 4.0E-4|O -0.333 -1.2949 7.0E-4|C -1.1853 0.9605 6.0E-4|C -0.1191 -0.0909 -0.0017,0-1,1-2,2-1|H -1.1236 1.5537 0.9168,2-1|H -1.0773 1.6068 -0.8745,2-1|H -2.1679 0.4814 -0.0405,2-1|H 1.5458 1.5282 0.8825,0-1|H 2.1576 -0.5735 0.857,0-1',
  '1-phosphinoethylphosphine|C2H8P2|21966978|3d|12|11|P -1.5499 -0.8222 -0.1209|P 1.5684 -0.7933 -0.1218|C 0.0014 0.0957 0.3967,0-1,1-1|C -0.0199 1.5199 -0.154,2-1|H 0.0028 0.1369 1.4915,2-1|H -0.0222 1.539 -1.2508,3-1|H -0.9097 2.0626 0.1866,3-1|H 0.8548 2.0882 0.1834,3-1|H -2.4548 -0.1077 0.6995,0-1|H -1.4017 -1.9178 0.7623,0-1|H 2.4798 0.2383 0.2064,1-1|H 1.4988 -0.4871 -1.5016,1-1',
  '1-phosphinooxyacetone|C3H7O2P|22951084|3d|13|12|P -2.8557 -0.2212 -5.0E-4|O -1.3343 0.3514 -0.0038,0-1|O 1.1865 1.2811 0.0013|C -0.3023 -0.6122 0.0053,1-1|C 1.0551 0.058 9.0E-4,2-2,3-1|C 2.2507 -0.8571 -0.0033,4-1|H -0.3628 -1.2302 0.9098,3-1|H -0.3618 -1.2449 -0.889,3-1|H 2.2317 -1.4807 -0.9004,5-1|H 3.1693 -0.2639 -0.0047,5-1|H 2.2361 -1.4832 0.8923,5-1|H -2.9181 -0.6171 1.3568,0-1|H -3.5282 1.0063 0.2067,0-1',
  '1-phosphinooxyethenol|C2H5O2P|23574330|3d|10|9|P 2.0987 -0.024 0|O 0.659 0.7152 1.0E-4,0-1|O -0.5364 -1.3833 1.0E-4|C -0.5348 0.0037 -1.0E-4,1-1,2-1|C -1.6865 0.6884 0,3-2|H -1.6905 1.7734 0,4-1|H -2.6463 0.1832 1.0E-4,4-1|H 2.9073 1.1147 0.227,0-1|H 2.1104 -0.4451 1.3511,0-1|H -1.4602 -1.688 2.0E-4,2-1',
  '1-phosphinophosphinylideneacetone|C3H6OP2|21136480|3d|12|11|P -1.4225 -0.502 -0.6701|P -3.1931 0.3363 0.269,0-1|O 1.6222 -1.1794 0.2022|C 1.2027 -0.0379 0.0922,2-2|C 2.0413 1.1628 -0.2211,3-1|C -0.2504 0.2201 0.3278,0-2,3-1|H 2.0561 1.8369 0.6388,4-1|H 3.0641 0.8448 -0.4415,4-1|H 1.6397 1.6768 -1.098,4-1|H -0.4747 0.8965 1.1667,5-1|H -4.0993 -0.7043 -0.0443,1-1|H -2.9489 -0.098 1.5934,1-1',
  '1-phosphinoprop-2-en-1-ol|C3H7OP|22360442|3d|12|11|P 1.3579 1.3862 0.037|O 1.0939 -1.3774 0.0767|C 0.4528 -0.177 -0.3356,0-1,1-1|C -0.8448 0.0417 0.3906,2-1|C -2.0598 0.1264 -0.1688,3-2|H 0.2891 -0.2467 -1.4163,2-1|H -0.8055 0.0779 1.4798,3-1|H 2.4123 1.2079 -0.8896,0-1|H 0.5972 2.2459 -0.7913,0-1|H 2.0128 -1.3233 -0.236,1-1|H -2.9426 0.2562 0.4475,4-1|H -2.1899 0.0683 -1.2436,4-1',
  '1-phosphinoprop-2-en-1-one|C3H5OP|21185557|3d|10|9|P -2.0196 0.7049 4.0E-4|O -0.4218 -1.3639 1.0E-4|C -0.4007 -0.1429 -5.0E-4,0-1,1-2|C 0.8189 0.6904 -4.0E-4,2-1|C 2.0233 0.1115 5.0E-4,3-2|H 0.727 1.7705 -3.0E-4,3-1|H -2.7359 -0.1885 -0.8309,0-1|H -1.7306 1.7534 -0.9052,0-1|H 2.9194 0.7233 9.0E-4,4-1|H 2.153 -0.9651 7.0E-4,4-1',
  '1-phosphinopropan-1-ol|C3H9OP|19100348|3d|14|13|P -2.0747 -0.6768 -0.0184|O -0.2961 1.4649 -0.1538|C 0.7089 -0.7183 -0.2715|C -0.4249 0.1257 0.3253,0-1,1-1,2-1|C 2.0867 -0.1954 0.1184,2-1|H 0.6273 -1.7619 0.057,2-1|H 0.6435 -0.7152 -1.3673,2-1|H -0.3114 0.1628 1.4147,3-1|H 2.2528 0.8173 -0.262,4-1|H 2.8659 -0.8416 -0.2984,4-1|H 2.2056 -0.1797 1.2064,4-1|H -2.8849 0.3989 0.4157,0-1|H -2.1414 -0.3503 -1.3935,0-1|H -1.0904 1.9422 0.14,1-1',
  '1-phosphinopropan-1-one|C3H7OP|18712749|3d|12|11|P -2.0947 -0.6087 -0.0050|O -0.3623 1.3453 0.0022|C 0.7756 -0.8079 0.0083|C 2.0929 -0.0526 -0.0073,2-1|C -0.4115 0.1239 0.0019,0-1,1-2,2-1|H 0.7263 -1.4329 0.9064,2-1|H 0.7185 -1.4555 -0.8733,2-1|H 2.1748 0.5765 -0.8998,3-1|H 2.1843 0.5968 0.8696,3-1|H 2.9339 -0.7528 -0.0038,3-1|H -1.8709 -1.6896 0.8805,0-1|H -2.7385 0.3198 0.8467,0-1',
  '1-phosphinopropan-2-ol|C3H9OP|14815811|3d|14|13|P 2.2848 -0.026 0.1153|O -0.5612 -1.3477 -0.1669|C -0.5203 -0.0154 0.3421,1-1|C 0.6465 0.7471 -0.287,0-1,2-1|C -1.8498 0.6421 -0.0035,2-1|H -0.4043 -0.0718 1.4308,2-1|H 0.6544 1.7868 0.0567,3-1|H 0.5533 0.7489 -1.3789,3-1|H -2.6816 0.0856 0.4422,4-1|H -1.8891 1.6732 0.3609,4-1|H -2.0183 0.6449 -1.0861,4-1|H 2.3359 0.3639 1.4747,0-1|H 3.0994 1.029 -0.3596,0-1|H -1.2942 -1.8092 0.2752,1-1',
  '1-phosphinopropylphosphine|C3H10P2|22121381|3d|15|14|P 2.0408 0.8492 0.0716|P 0.4367 -1.8005 0.1326|C 0.4104 0.0066 -0.3843,0-1,1-1|C -0.762 0.7762 0.247,2-1|C -2.1259 0.1684 -0.0668,3-1|H 0.3271 0.0357 -1.4767,2-1|H -0.7561 1.8111 -0.1199,3-1|H -0.6525 0.8346 1.3383,3-1|H -2.2902 -0.7779 0.4558,4-1|H -2.2482 0.0051 -1.1423,4-1|H -2.9168 0.853 0.2585,4-1|H 1.8632 2.0017 -0.7302,0-1|H 2.8495 0.158 -0.8613,0-1|H -0.6426 -2.2305 -0.6752,1-1|H 1.4465 -2.217 -0.767,1-1',
  '1-phosphorosoacetylene|C2HOP|22085603|3d|5|4|P -0.9963 -0.6973 -1.0E-4|O -1.6315 0.6177 0,0-2|C 0.7423 -0.1427 2.0E-4,0-1|C 1.8855 0.2222 -1.0E-4,2-3|H 2.9 0.5463 -1.0E-4,3-1',
  '1-phosphorosobutane|C4H9OP|20542982|3d|15|14|P -2.0928 0.6794 -0.0020|O -3.117 -0.3593 0.0091,0-2|C 0.6927 0.3845 0.0071|C 1.9123 -0.5386 0.0105,2-1|C -0.6057 -0.4189 -0.0205,0-1,2-1|C 3.2105 0.2528 -0.0042,3-1|H 0.7219 1.0268 0.8968,2-1|H 0.7411 1.0488 -0.8655,2-1|H 1.8844 -1.1961 -0.8662,3-1|H 1.8909 -1.1804 0.899,3-1|H -0.6362 -1.0456 -0.9192,4-1|H -0.6457 -1.0864 0.848,4-1|H 3.2852 0.9 0.8756,5-1|H 4.0686 -0.4266 0,5-1|H 3.2779 0.8797 -0.899,5-1',
  '1-phosphorosoethane|C2H5OP|20307803|3d|9|8|P 0.7602 0.6679 -0.0070|O 1.8627 -0.2881 0.0088,0-2|C -0.6369 -0.5377 -0.0108,0-1|C -1.986 0.1579 0.0090,2-1|H -0.5683 -1.1707 -0.9024,2-1|H -0.5554 -1.1919 0.8643,2-1|H -2.1048 0.7786 0.904,3-1|H -2.1194 0.8007 -0.8681,3-1|H -2.7919 -0.5834 0.0065,3-1',
  '1-phosphorosoethanol|C2H5O2P|19868579|3d|10|9|P 1.0368 0.7784 -0.293|O -0.7808 -1.3481 -0.2|O 1.9996 -0.22 0.1652,0-2|C -0.5216 -0.0418 0.3182,0-1,1-1|C -1.734 0.8314 0.0097,3-1|H -0.4277 -0.1422 1.4058,3-1|H -1.8921 0.9227 -1.0716,4-1|H -2.6449 0.3802 0.4191,4-1|H -1.6334 1.8374 0.4308,4-1|H -1.5824 -1.6843 0.2361,1-1',
  '1-phosphorosoethanone|C2H3O2P|21997977|3d|8|7|P 0.9737 0.9064 1.0E-4|O -0.4802 -1.3053 1.0E-4|O 1.9623 -0.1686 -1.0E-4,0-2|C -1.8806 0.6526 0|C -0.5751 -0.0851 -1.0E-4,0-1,1-2,3-1|H -1.9612 1.2723 0.897,3-1|H -1.9605 1.2737 -0.8962,3-1|H -2.7044 -0.0672 -0.0010,3-1',
  '1-phosphorosoethylene|C2H3OP|21425424|3d|7|6|P 0.7838 0.6775 0|O 1.8221 -0.3499 0,0-2|C -0.6874 -0.4239 0,0-1|C -1.9185 0.0963 0,2-2|H -0.5789 -1.5045 1.0E-4,2-1|H -2.7845 -0.5578 0,3-1|H -2.102 1.1657 0,3-1',
  '1-phosphorosooxybutane|C4H9O2P|11297962|3d|16|15|P -2.619 0.5647 0.0122|O -1.2072 -0.233 -0.0061,0-1|O -3.5051 -0.5961 0.0039,0-2|C 1.185 -0.3344 -0.0222|C 2.483 0.468 -0.0046,3-1|C -0.037 0.5729 -0.0038,1-1,3-1|C 3.7004 -0.4422 0.0205,4-1|H 1.1482 -0.9784 -0.9097,3-1|H 1.1459 -1.0112 0.8408,3-1|H 2.5064 1.1206 0.8759,4-1|H 2.5334 1.1141 -0.8887,4-1|H -0.0136 1.2005 0.897,5-1|H -0.0235 1.2226 -0.8889,5-1|H 3.6971 -1.0776 0.9119,6-1|H 3.725 -1.0888 -0.8625,6-1|H 4.6186 0.1532 0.0313,6-1',
  '1-phosphorosooxyethane|C2H5O2P|11126182|3d|10|9|P -1.361 -0.6162 0|O 0.0231 0.2299 0,0-1|O -2.2873 0.5128 0,0-2|C 1.2198 -0.5339 0,1-1|C 2.4054 0.4075 0,3-1|H 1.2671 -1.1699 0.8932,3-1|H 1.2671 -1.1699 -0.8931,3-1|H 3.3468 -0.1489 0,4-1|H 2.3807 1.0591 -0.8797,4-1|H 2.3806 1.0592 0.8795,4-1',
  '1-phosphorosooxyethylene|C2H3O2P|22459501|3d|8|7|P -1.3341 0.635 0|O 0.0061 -0.2613 0,0-1|O -2.2992 -0.4611 0,0-2|C 1.2248 0.358 0,1-1|C 2.4023 -0.2705 0,3-2|H 1.1918 1.4407 0,3-1|H 3.329 0.2922 0,4-1|H 2.4576 -1.3534 0,4-1',
  '1-phosphorosooxypropane|C3H7O2P|19931623|3d|13|12|P 1.958 0.6433 2.0E-4|O 0.6111 -0.2598 9.0E-4,0-1|O 2.93 -0.4463 -0.0036,0-2|C -1.7658 -0.5427 0.0047|C -0.6172 0.4544 0.0045,1-1,3-1|C -3.1161 0.1511 -0.0067,3-1|H -1.6801 -1.2032 -0.8666,3-1|H -1.6886 -1.193 0.8843,3-1|H -0.6855 1.0913 -0.8875,4-1|H -0.6831 1.0887 0.8985,4-1|H -3.2379 0.7872 0.8759,5-1|H -3.2293 0.7753 -0.8988,5-1|H -3.9226 -0.5888 -0.0056,5-1',
  '1-phosphorosopropane|C3H7OP|22714861|3d|12|11|P 1.4926 0.6375 0.0026|O 2.4498 -0.4633 -0.0123,0-2|C -1.3066 0.5151 -0.0039|C -0.0603 -0.3654 0.0225,0-1,2-1|C -2.5755 -0.324 -0.0088,2-1|H -1.3223 1.18 0.8686,2-1|H -1.3024 1.1569 -0.8936,2-1|H -0.068 -0.9935 0.9208,3-1|H -0.0622 -1.0341 -0.8461,3-1|H -2.6132 -0.9735 -0.8892,4-1|H -2.6338 -0.9525 0.8856,4-1|H -3.4578 0.3235 -0.0267,4-1',
  '1-ureidoethylurea|C4H10N4O2|23424066|3d|20|19|O -2.5627 -0.721 1.0559|O 2.5693 -0.7273 1.047|N -1.1972 0.4233 -0.439|N 1.1971 0.4226 -0.4353|N -3.3709 1.0881 -0.1047|N 3.3692 1.093 -0.102|C -5.0E-4 -0.3862 -0.262,2-1,3-1|C -0.0070 -1.5566 -1.2395,6-1|C -2.3842 0.183 0.2414,0-2,2-1,4-1|C 2.3869 0.1812 0.2383,1-2,3-1,5-1|H -0.0012 -0.7836 0.7597,6-1|H -0.0077 -1.2037 -2.2772,7-1|H -0.8954 -2.1816 -1.0999,7-1|H 0.8783 -2.1869 -1.1034,7-1|H -1.1648 1.1846 -1.1095,2-1|H 1.1623 1.1881 -1.1009,3-1|H -3.2034 1.8271 -0.7792,4-1|H -4.296 1.0404 0.3089,4-1|H 3.198 1.8357 -0.7714,5-1|H 4.2952 1.0457 0.3096,5-1',
  '1-vinyloxyethane-1,1-diol|C4H8O3|19783544|3d|15|14|O 0.464 0.6031 -0.1447|O -1.0797 -0.4764 1.3295|O -1.0375 -1.0828 -0.9466|C -0.8185 -0.0312 -0.0033,0-1,1-1,2-1|C -1.8433 1.0759 -0.2686,3-1|C 1.5161 -0.2247 0.0554,0-1|C 2.7988 0.136 -0.0219,5-2|H -1.7212 1.4854 -1.2779,4-1|H -1.7256 1.904 0.4398,4-1|H -2.8695 0.7003 -0.184,4-1|H -1.8406 -0.0013 1.7015,1-1|H -1.7689 -0.8398 -1.5378,2-1|H 1.2549 -1.2459 0.2981,5-1|H 3.5875 -0.5867 0.1544,6-1|H 3.0792 1.1556 -0.2617,6-1',
  '1-vinyloxyethanol|C4H8O2|21863945|3d|14|13|O 0.2872 -0.3128 0.4083|O -1.4444 1.2811 0.0916|C -0.9121 0.0175 -0.3001,0-1,1-1|C -1.9364 -1.0761 -0.0301,2-1|C 1.3841 0.2946 -0.1031,0-1|C 2.6216 -0.2042 -0.0665,4-2|H -0.7212 0.0502 -1.3808,2-1|H -2.1476 -1.1525 1.0425,3-1|H -1.5616 -2.051 -0.3576,3-1|H -2.882 -0.8615 -0.5376,3-1|H -1.9978 1.1471 0.8792,1-1|H 1.1887 1.2611 -0.5487,4-1|H 3.4521 0.3481 -0.4915,5-1|H 2.8225 -1.1684 0.3867,5-1',
  '1-vinyloxyethenol|C4H6O2|22262454|3d|12|11|O -0.2768 0.561 -1.0E-4|O 1.2032 -1.3445 -1.0E-4|C 1.0079 0.027 2.0E-4,0-1,1-1|C -1.3566 -0.26 1.0E-4,0-1|C 2.0499 0.8688 -1.0E-4,2-2|C -2.6276 0.1476 -1.0E-4,3-2|H -1.1398 -1.3184 5.0E-4,3-1|H 1.8992 1.9432 -1.0E-4,4-1|H 3.0719 0.5055 -1.0E-4,4-1|H -3.4388 -0.5717 2.0E-4,5-1|H -2.8759 1.203 -5.0E-4,5-1|H 2.1606 -1.517 -1.0E-4,1-1',
  '1-vinyloxyethylamine|C4H9NO|21867943|3d|15|14|O -0.2927 -0.2922 0.4032|N 1.5073 1.2819 0.097|C 0.9113 0.0116 -0.3157,0-1,1-1|C 1.9005 -1.1118 -0.0191,2-1|C -1.3945 0.3036 -0.1128,0-1|C -2.6319 -0.1931 -0.0526,4-2|H 0.7181 0.0213 -1.3969,2-1|H 2.1124 -1.181 1.0543,3-1|H 2.845 -0.9712 -0.5549,3-1|H 1.4767 -2.0778 -0.3159,3-1|H 0.8852 2.0489 -0.1524,1-1|H 2.3724 1.4384 -0.4189,1-1|H -1.2078 1.2544 -0.5933,4-1|H -3.4654 0.3469 -0.4875,5-1|H -2.8298 -1.1436 0.4301,5-1',
  '2,2,2-triaminoacetamide|C2H8N4O|20525074|3d|15|14|O -1.4998 -1.158 -0.0034|N 1.039 0.7239 1.2004|N 1.1968 -1.3357 0.0057|N 1.0494 0.7221 -1.1998|N -1.5328 1.1307 7.0E-4|C 0.635 0.0074 -0.0012,1-1,2-1,3-1|C -0.8875 -0.0904 -0.0023,0-2,4-1,5-1|H 2.0563 0.779 1.225,1-1|H 0.7089 1.6868 1.1561,1-1|H 0.8677 -1.8521 -0.8088,2-1|H 0.867 -1.8431 0.8254,2-1|H 0.6397 1.6541 -1.2157,3-1|H 0.7078 0.2374 -2.0284,3-1|H -1.0348 2.0144 0.0052,4-1|H -2.5462 1.182 7.0E-4,4-1',
  '2,2,2-triaminoacetic acid amino ester|C2H8N4O2|21294295|3d|16|15|O -1.3033 -0.7393 4.0E-4|O -0.8187 1.5208 -0.0023|N 1.2208 -0.9079 -1.1956|N 1.8456 1.0658 -0.0082|N 1.2172 -0.8872 1.2089|N -2.6858 -0.2879 -7.0E-4,0-1|C 0.9879 -0.111 -7.0E-4,2-1,3-1,4-1|C -0.4636 0.3466 -0.0019,0-1,1-2,6-1|H 1.103 -0.3244 -2.0231,2-1|H 2.1924 -1.2152 -1.2044,2-1|H 1.6448 1.6455 0.8055,3-1|H 1.6445 1.6357 -0.8286,3-1|H 0.5863 -1.687 1.2315,4-1|H 1.0032 -0.3226 2.0296,4-1|H -3.0432 -0.7832 -0.8162,5-1|H -3.0431 -0.7793 0.8172,5-1',
  '2,2,2-triaminoacetic acid|C2H7N3O2|18976954|3d|14|13|O -1.4538 -1.1581 -0.0050|O -1.5528 1.1079 -0.0092|N 1.0792 -0.6979 -1.1927|N 1.1581 1.3613 0.0118|N 1.0302 -0.6984 1.2072|C 0.6272 0.0055 -0.0016,2-1,3-1,4-1|C -0.888 0.0797 -0.0105,0-1,1-2,5-1|H 0.8287 -0.1601 -2.0215,2-1|H 2.0972 -0.7434 -1.184,2-1|H 0.8073 1.8627 0.8266,3-1|H 0.8291 1.8701 -0.8075,3-1|H 0.6229 -1.6324 1.2163,4-1|H 0.6704 -0.2139 2.0283,4-1|H -2.4337 -1.1112 -0.0038,0-1',
  '2,2,2-triaminoethanol|C2H9N3O|10171234|3d|15|14|O 2.0273 -0.056 5.0E-4|N -0.4853 -0.9314 -1.1202|N -0.4789 -0.744 1.2508|N -1.5495 0.9168 -0.0697|C -0.4113 0.0041 -0.0011,1-1,2-1,3-1|C 0.8978 0.8104 -0.0603,0-1,4-1|H 0.9726 1.3834 -0.9921,5-1|H 0.9748 1.5229 0.77,5-1|H -0.417 -0.4174 -1.9976,1-1|H 0.3229 -1.552 -1.0947,1-1|H -1.3747 -1.2271 1.2995,2-1|H -0.4611 -0.0954 2.0367,2-1|H -1.4972 1.4624 -0.929,3-1|H -1.4941 1.5889 0.6946,3-1|H 1.949 -0.5758 0.8186,0-1',
  '2,2,2-trihydroxyacetaldehyde|C2H4O4|20313177|3d|10|9|O 1.1448 -0.0529 1.2247|O 0.3659 1.3584 -0.4879|O 0.9732 -0.8564 -0.978|O -1.9849 0.0712 0.04|C 0.4432 0.0347 -0.0020,0-1,1-1,2-1|C -0.9422 -0.555 0.2032,3-2,4-1|H -0.9704 -1.6077 0.5379,5-1|H 0.5134 -0.2055 1.9472,0-1|H -0.5537 1.6656 -0.4254,1-1|H 0.2637 -1.3417 -1.4306,2-1',
  '2,2,2-trihydroxyacetamide|C2H5NO4|22660622|3d|12|11|O -1.2534 -1.2698 2.0E-4|O -0.9613 0.7401 1.1808|O -0.9614 0.74 -1.1809|O 1.4404 -1.2015 -2.0E-4|N 1.5296 1.0924 0|C -0.6585 0.0141 -1.0E-4,0-1,1-1,2-1|C 0.8646 -0.1153 2.0E-4,3-2,4-1,5-1|H -2.2155 -1.1312 5.0E-4,0-1|H -1.915 0.9262 1.1562,1-1|H -1.915 0.9265 -1.156,2-1|H 1.0355 1.979 0,4-1|H 2.5433 1.132 -1.0E-4,4-1',
  '2,2,2-trihydroxyacetonitrile|C2H3NO3|21518453|3d|9|8|O -0.8796 0.7704 -1.1207|O -0.8795 0.6073 1.2166|O -0.955 -1.3377 -0.0931|N 2.1694 -0.0241 -0.0017|C -0.4643 -0.0018 -2.0E-4,0-1,1-1,2-1|C 1.0089 -0.0141 -0.0011,3-3,4-1|H -1.8512 0.7894 -1.1008,0-1|H -1.8511 0.629 1.1997,1-1|H -1.9251 -1.2777 -0.0887,2-1',
  '2,2,3,3-tetrachloro-1,1,1-trifluoro-propane|C3HCl4F3|23237202|3d|11|10|Cl 0.0288 -2.1225 -0.6102|Cl 0.3737 -0.6806 1.8926|Cl 2.8946 -0.5112 -0.2972|Cl 1.4742 1.9826 0.0729|F -1.5109 0.3157 -1.4243|F -2.2402 -0.4779 0.4617|F -1.2389 1.4551 0.4143|C 0.1314 -0.469 0.1199,0-1,1-1|C 1.3101 0.3018 -0.5239,2-1,3-1,7-1|C -1.2228 0.2061 -0.1059,4-1,5-1,6-1,7-1|H 1.1595 0.3802 -1.6053,8-1',
  '2,2,3,3-tetrachlorobutane|C4H6Cl4|26716|3d|14|13|Cl -1.549 -1.4467 -0.6415|Cl -1.5491 1.4467 -0.6414|Cl 1.549 1.4467 0.6415|Cl 1.5491 -1.4468 0.6414|C -0.7719 0 0.1251,0-1,1-1|C 0.7719 0 -0.1251,2-1,3-1,4-1|C -1.1773 -1.0E-4 1.6058,4-1|C 1.1775 1.0E-4 -1.6058,5-1|H -0.8035 -0.8836 2.1338,6-1|H -0.8036 0.8834 2.134,6-1|H -2.2686 -2.0E-4 1.7206,6-1|H 2.2687 1.0E-4 -1.7205,7-1|H 0.8037 0.8836 -2.1338,7-1|H 0.8037 -0.8832 -2.134,7-1',
  '2,2,3,3-tetrafluorobutane|C4H6F4|10920537|3d|14|13|F 1.1447 0.0636 1.3378|F 1.2191 1.1303 -0.5579|F -1.2193 1.1305 0.5574|F -1.1446 0.063 -1.3378|C 0.7575 -0.0021 0.0381,0-1,1-1|C -0.7575 -0.0021 -0.038,2-1,3-1,4-1|C 1.429 -1.1917 -0.6157,4-1|C -1.429 -1.1915 0.6161,5-1|H 2.5165 -1.0673 -0.5833,6-1|H 1.1938 -2.1245 -0.0954,6-1|H 1.1403 -1.2806 -1.6674,6-1|H -1.1404 -1.2801 1.6678,7-1|H -2.5166 -1.0671 0.5836,7-1|H -1.1938 -2.1245 0.096,7-1',
  '2,2,3,4-tetrachloro-1,1,1,3-tetrafluoro-butane|C4H2Cl4F4|20632080|3d|14|13|Cl -0.6992 -1.1431 1.8725|Cl -1.127 -1.9385 -0.8652|Cl 1.2693 0.0723 -1.8784|Cl 3.3837 0.979 0.3495|F 1.6634 -1.5064 0.1041|F -1.4019 1.0879 -1.3069|F -1.0874 1.658 0.7702|F -2.7155 0.3174 0.2443|C -0.5078 -0.5766 0.1596,0-1,1-1|C 1.0005 -0.3335 -0.1406,2-1,4-1,8-1|C -1.4274 0.6286 -0.037,5-1,6-1,7-1,8-1|C 1.6494 0.755 0.7278,3-1,9-1|H 1.18 1.7309 0.5848,11-1|H 1.6094 0.4964 1.7886,11-1',
  '2,2,3-triaminopropan-1-ol|C3H11N3O|20273667|3d|18|17|O 1.6917 1.3111 0.0591|N 0.8281 -1.2611 0.9576|N -0.6186 -1.421 -0.917|N -1.9019 1.1165 -0.0781|C 0.0357 -0.4817 -0.0015,1-1,2-1|C -1.0311 0.3184 0.7837,3-1,4-1|C 0.996 0.4179 -0.8038,0-1,4-1|H -0.5522 0.9874 1.5095,5-1|H -1.6637 -0.3674 1.362,5-1|H 0.462 1.0114 -1.5541,6-1|H 1.7461 -0.1817 -1.3348,6-1|H 1.5423 -1.7902 0.4588,1-1|H 1.3292 -0.6302 1.5825,1-1|H 0.0872 -1.9903 -1.3823,2-1|H -1.1984 -2.0659 -0.3817,2-1|H -1.3571 1.8416 -0.5422,3-1|H -2.5861 1.6056 0.4978,3-1|H 2.28 1.8472 -0.4996,0-1',
  '2,2,3-triaminopropionic acid|C3H9N3O2|18976957|3d|17|16|O 1.3906 0.8019 -1.1293|O 1.6273 0.4794 1.0985|N -0.568 -1.0908 1.2926|N -0.0122 -1.6708 -0.9425|N -1.7255 1.4709 0.2364|C -0.2761 -0.5531 -0.0356,2-1,3-1|C -1.4426 0.2924 -0.5827,4-1,5-1|C 1.0065 0.2701 0.0626,0-1,1-2,5-1|H -2.3548 -0.3148 -0.6471,6-1|H -1.2224 0.6396 -1.5996,6-1|H -1.4192 -1.6498 1.2516,2-1|H 0.1764 -1.73 1.5691,2-1|H -0.8443 -2.2561 -1.0076,3-1|H 0.1564 -1.3206 -1.8852,3-1|H -1.9643 1.1765 1.1825,4-1|H -2.5471 1.9485 -0.1318,4-1|H 2.2047 1.3421 -1.0424,0-1',
  '2,2,3-trichloro-1,1,1,3-tetrafluoro-butane|C4H3Cl3F4|20632081|3d|14|13|Cl -0.2035 -1.9446 -1.0345|Cl -0.105 -1.28 1.771|Cl 1.6104 1.4602 1.0963|F 2.3023 -0.7771 0.071|F -1.3633 0.8538 -1.3059|F -2.4293 -0.3707 0.1398|F -1.3052 1.3655 0.8091|C -0.053 -0.5495 0.1134,0-1,1-1|C 1.3139 0.1533 -0.1057,2-1,3-1,7-1|C -1.2889 0.3325 -0.0611,4-1,5-1,6-1,7-1|C 1.5216 0.7566 -1.4934,8-1|H 2.5462 1.1336 -1.5945,10-1|H 1.4018 0.0070 -2.2811,10-1|H 0.8372 1.5854 -1.6958,10-1',
  '2,2,3-trichloro-1,1,1,3-tetrafluoro-propane|C3HCl3F4|11543082|3d|11|10|Cl 0.016 -2.1257 0.6037|Cl -0.4224 -0.6966 -1.8788|Cl -1.6655 1.8578 -0.0639|F -2.464 -0.536 0.3326|F 1.4859 0.3714 1.4068|F 1.1315 1.5097 -0.4185|F 2.2192 -0.3749 -0.4985|C -0.1383 -0.4764 -0.1162,0-1,1-1|C -1.3448 0.2126 0.5401,2-1,3-1,7-1|C 1.1824 0.2581 0.0928,4-1,5-1,6-1,7-1|H -1.2055 0.2969 1.6228,8-1',
  '2,2,3-trichloro-1,1,1-trifluoro-propane|C3H2Cl3F3|2776868|3d|11|10|Cl -0.6176 1.2915 -1.4329|Cl -0.6266 1.2304 1.4821|Cl -3.0148 -0.5465 -0.0093|F 1.4001 -0.9303 -1.1064|F 1.4062 -0.9726 1.0732|F 1.96 0.8505 0.0139|C -0.3419 0.2496 0.0043,0-1,1-1|C 1.1141 -0.2051 -8.0E-4,3-1,4-1,5-1,6-1|C -1.2796 -0.9673 -0.0241,2-1,6-1|H -1.1094 -1.5712 -0.9221,8-1|H -1.1057 -1.6141 0.8428,8-1',
  '2,2,3-trichloro-1,4-difluoro-butane|C4H5Cl3F2|113833|3d|14|13|Cl -0.8324 0.1219 -1.8052|Cl -1.0167 1.8706 0.5043|Cl 1.226 -1.8843 0.0144|F -2.925 -0.3733 0.2326|F 3.1245 0.2793 0.2419|C -0.6319 0.1832 -0.0168,0-1,1-1|C 0.8183 -0.1704 0.4045,2-1,5-1|C -1.6734 -0.7411 0.6238,3-1,5-1|C 1.9104 0.7141 -0.1994,4-1,6-1|H 0.9029 -0.1158 1.4961,6-1|H -1.6383 -0.6934 1.7174,7-1|H -1.5471 -1.7859 0.3263,7-1|H 1.931 0.6729 -1.292,8-1|H 1.8099 1.7578 0.1089,8-1',
  '2,2,3-trichlorobutane|C4H7Cl3|517829|3d|14|13|Cl 2.0031 -1.0768 0.102|Cl -0.7463 -0.2795 -1.7462|Cl -1.756 1.1624 0.5625|C 0.8299 0.2367 0.4805,0-1|C -0.6112 -0.1347 0.0424,1-1,2-1,3-1|C 1.3814 1.5356 -0.1118,3-1|C -1.1008 -1.4438 0.6707,4-1|H 0.8526 0.3285 1.5731,3-1|H 2.3796 1.747 0.2889,5-1|H 0.7517 2.3939 0.1402,5-1|H 1.4699 1.4886 -1.202,5-1|H -0.5272 -2.3097 0.3238,6-1|H -1.0208 -1.4102 1.7634,6-1|H -2.1513 -1.6405 0.4235,6-1',
  '2,2,3-trifluorobutane|C4H7F3|10855410|3d|14|13|F 1.4086 1.1559 -0.0235|F -1.2333 1.0922 -0.5222|F -0.6529 0.139 1.3474|C 0.8342 -5.0E-4 -0.4697,0-1|C -0.6121 -6.0E-4 -0.0026,1-1,2-1,3-1|C 1.6611 -1.1557 0.0639,3-1|C -1.4055 -1.2303 -0.3933,4-1|H 0.8811 0.0258 -1.5632,3-1|H 1.6292 -1.1852 1.1578,5-1|H 2.7104 -1.0269 -0.2209,5-1|H 1.3156 -2.1173 -0.3255,5-1|H -1.3875 -1.3839 -1.4765,6-1|H -2.4522 -1.1057 -0.0964,6-1|H -1.0317 -2.1284 0.1064,6-1',
  '2,2,3-trihydroxypropionaldehyde|C3H6O4|22094681|3d|13|12|O -0.2097 -1.8101 -0.4819|O -0.0561 -0.4705 1.4316|O 1.6476 1.2868 0.0069|O -1.7942 1.1183 0.0384|C 0.0116 -0.5032 0.0197,0-1,1-1|C 1.4074 -0.0549 -0.4079,2-1,4-1|C -1.0066 0.4336 -0.6067,3-2,4-1|H 1.5282 -0.1127 -1.4956,5-1|H 2.1708 -0.6933 0.051,5-1|H -1.0062 0.4694 -1.7104,6-1|H -1.1586 -2.0039 -0.3966,0-1|H -0.9936 -0.5242 1.6838,1-1|H 2.5458 1.5182 -0.2852,2-1',
  '2,2,4,4-tetrachloro-1,1,1-trifluoro-butane|C4H3Cl4F3|21588088|3d|14|13|Cl -0.3316 2.0302 -0.0315|Cl -0.4984 0.0052 -2.1097|Cl 2.9004 1.3292 0.576|Cl 3.3389 -1.4802 0.0762|F -1.7036 -0.0763 1.6324|F -2.7895 0.3616 -0.2068|F -1.8524 -1.5858 0.0705|C -0.4053 0.2647 -0.3348,0-1,1-1|C 0.8148 -0.4806 0.2638,7-1|C -1.6973 -0.2604 0.2919,4-1,5-1,6-1,7-1|C 2.224 -0.1077 -0.2281,2-1,3-1,8-1|H 0.6547 -1.5489 0.0559,8-1|H 0.7883 -0.3955 1.3594,8-1|H 2.2456 0.0723 -1.3051,10-1',
  '2,2,4-triamino-3-keto-butyric acid|C4H9N3O3|23224162|3d|19|18|O 0.879 -1.4452 -0.3907|O -1.7562 -1.3608 0.7397|O -2.5585 -0.0243 -0.9038|N -0.4178 1.6558 -0.8032|N -0.4359 1.0197 1.4979|N 3.313 -0.3684 -0.1672|C -0.4147 0.5275 0.1219,3-1,4-1|C 0.8871 -0.2456 -0.1026,0-2,6-1|C 2.1885 0.5209 0.0921,5-1,7-1|C -1.6846 -0.2798 -0.0841,1-1,2-2,6-1|H 2.2487 0.8964 1.117,8-1|H 2.2294 1.3576 -0.61,8-1|H -0.4744 1.3206 -1.7643,3-1|H -1.2477 2.2264 -0.6474,3-1|H -1.2729 1.5802 1.6513,4-1|H -0.4866 0.2373 2.1494,4-1|H 3.3193 -1.1208 0.5206,5-1|H 4.1845 0.143 -0.0329,5-1|H -2.576 -1.8787 0.5913,1-1',
  '2,2,4-triamino-4-keto-butyric acid|C4H9N3O3|19354396|3d|19|18|O -1.3667 -0.8917 1.5268|O -1.5873 -1.5181 -0.6364|O 1.5678 -1.0668 -0.7442|N -1.5803 1.7035 0.4018|N -0.6369 0.8381 -1.6017|N 3.0241 0.1539 0.5446|C -0.6728 0.6953 -0.1477,3-1,4-1|C 0.7281 0.8804 0.461,6-1|C -1.2593 -0.6731 0.1884,0-1,1-2,6-1|C 1.7833 -0.1213 0.0075,2-2,5-1,7-1|H 0.6783 0.8107 1.5566,7-1|H 1.1061 1.8851 0.2246,7-1|H -1.6537 1.5969 1.4127,3-1|H -2.5168 1.5684 0.0238,3-1|H -1.5736 0.7142 -1.9834,4-1|H -0.0563 0.1091 -2.0139,4-1|H 3.1845 0.9397 1.1668,5-1|H 3.8258 -0.4302 0.3313,5-1|H -1.7339 -1.7798 1.7232,0-1',
  '2,2,4-trichloro-1,1,1,4-tetrafluoro-butane|C4H3Cl3F4|21588089|3d|14|13|Cl 0.4417 -0.8647 1.9094|Cl 0.2229 -1.8092 -0.8323|Cl -3.4718 1.2707 -0.0263|F 1.873 1.4608 0.6052|F 1.6917 0.7572 -1.4498|F 2.7356 -0.4557 0.0265|F -2.4758 -1.0269 -0.5195|C 0.3639 -0.3424 0.1924,0-1,1-1|C -0.8341 0.609 -0.0294,7-1|C 1.6731 0.3615 -0.1562,3-1,4-1,5-1,7-1|C -2.2203 0.0397 0.2801,2-1,6-1,8-1|H -0.8222 0.9306 -1.0801,8-1|H -0.6831 1.5152 0.573,8-1|H -2.3183 -0.2787 1.3207,10-1',
  '2,2,4-trichloro-1,1,1-trifluoro-butane|C4H4Cl3F3|2782623|3d|14|13|Cl 0.204 1.5193 -1.4362|Cl 0.1883 1.4815 1.4724|Cl -3.8125 -0.8021 0.0024|F 1.4497 -1.2133 -1.1013|F 1.4508 -1.2422 1.0784|F 2.5294 0.3193 0.0056|C 0.1533 0.4479 0.0042,0-1,1-1|C -1.1204 -0.4234 -0.0139,6-1|C 1.4022 -0.4287 -4.0E-4,3-1,4-1,5-1,6-1|C -2.4446 0.3417 -0.0111,2-1,7-1|H -1.094 -1.0749 -0.8982,7-1|H -1.1013 -1.0951 0.8555,7-1|H -2.5511 0.9734 0.8742,9-1|H -2.558 0.9641 -0.9023,9-1',
  '2,2-bis(methylamino)ethanol|C4H12N2O|15606958|3d|19|18|O 1.7236 -1.6804 0.2234|N -1.3638 0.3263 -0.2614|N 0.9487 1.0 -0.2815|C -0.0161 5.0E-4 0.2175,1-1,2-1|C 0.4305 -1.3794 -0.2931,0-1,3-1|C -2.3745 -0.6137 0.199,1-1|C 0.6516 2.3467 0.196,2-1|H 0.0141 0.0108 1.3147,3-1|H -0.2323 -2.1834 0.039,4-1|H 0.4844 -1.4125 -1.3871,4-1|H -1.366 0.3517 -1.2805,1-1|H 1.8858 0.7374 0.0244,2-1|H -3.3658 -0.2066 -0.0254,5-1|H -2.3237 -0.7629 1.2824,5-1|H -2.3054 -1.5814 -0.3061,5-1|H -0.2915 2.7281 -0.2071,6-1|H 1.4401 3.0275 -0.1406,6-1|H 0.6215 2.3878 1.2897,6-1|H 1.6607 -1.6712 1.1938,0-1',
  '2,2-diamino-2-(2-hydroxyethoxy)ethanol|C4H12N2O3|22564400|3d|21|20|O -0.1543 0.3207 -0.2754|O 2.2219 1.6929 0.1203|O -3.753 0.0451 0.1418|N 1.0885 -1.7048 -0.7514|N 1.2594 -0.7069 1.4146|C 1.038 -0.4429 -0.0095,0-1,3-1,4-1|C 2.2045 0.421 -0.5252,1-1,5-1|C -1.3813 -0.2791 0.1183,0-1|C -2.5237 0.6541 -0.2336,2-1,7-1|H 2.091 0.6158 -1.5986,6-1|H 3.1759 -0.0613 -0.3618,6-1|H -1.5284 -1.2355 -0.3954,7-1|H -1.3867 -0.4761 1.1963,7-1|H 0.3686 -2.335 -0.4035,3-1|H 0.8746 -1.5311 -1.7324,3-1|H 1.3325 0.1784 1.9146,4-1|H 2.156 -1.1758 1.5378,4-1|H -2.5384 0.8609 -1.3089,8-1|H -2.4195 1.6094 0.2913,8-1|H 2.9697 2.1908 -0.2518,1-1|H -4.4624 0.6662 -0.0961,2-1',
  '2,2-diamino-2-(2-hydroxyethylamino)ethanol|C4H13N3O2|22016499|3d|22|21|O 1.5755 1.9823 0.0706|O -3.6498 0.2355 -0.3406|N -0.1505 -0.3396 0.6469|N 2.1699 -0.6261 1.0298|N 1.2191 -1.5689 -0.9195|C 1.1595 -0.421 -0.0125,2-1,3-1,4-1|C 1.537 0.8518 -0.7953,0-1,5-1|C -1.2871 -0.1226 -0.2394,2-1|C -2.5736 0.0086 0.5601,1-1,7-1|H -0.2995 -1.1914 1.1868,2-1|H 2.5348 0.7504 -1.2417,6-1|H 0.8405 1.0631 -1.6137,6-1|H -1.4039 -0.9445 -0.9552,7-1|H -1.168 0.7932 -0.8282,7-1|H 2.1305 0.1472 1.6924,3-1|H 1.9362 -1.4664 1.5563,3-1|H 2.1669 -1.6608 -1.2836,4-1|H 0.6273 -1.4007 -1.7318,4-1|H -2.5211 0.8525 1.2561,8-1|H -2.7825 -0.9058 1.1255,8-1|H 1.8269 2.7489 -0.4724,0-1|H -4.4575 0.3157 0.1949,1-1',
  '2,2-diamino-2-hydroxy-acetic acid|C2H6N2O3|18319176|3d|13|12|O 1.1027 -1.3572 -8.0E-4|O -1.4719 1.1629 -9.0E-4|O -1.5377 -1.0984 -0.0071|N 1.0881 0.6921 -1.1923|N 1.0651 0.6774 1.2061|C 0.6371 -0.0152 -0.0021,0-1,3-1,4-1|C -0.8832 -0.0616 -0.0030,1-1,2-2,5-1|H 0.7827 1.6635 -1.1451,3-1|H 2.1067 0.7175 -1.1965,3-1|H 0.7688 0.1514 2.0274,4-1|H 2.0835 0.6943 1.2349,4-1|H 0.9339 -1.7198 0.8852,0-1|H -2.4508 1.0979 -0.0025,1-1',
  '2,2-diamino-3-keto-butyric acid|C4H8N2O3|18976958|3d|17|16|O 1.03 -1.44 -0.91|O -2.1665 0.1271 -0.8033|O 2.3801 -0.1537 0.3725|N 0.1161 1.5334 -1.0036|N 0.1573 1.1946 1.3549|C 0.0605 0.5304 0.0578,3-1,4-1|C -1.2924 -0.1777 0.0116,1-2,5-1|C 1.277 -0.3609 -0.1189,0-1,2-2,5-1|C -1.5621 -1.2531 1.0391,6-1|H 0.9926 2.0502 -0.9463,3-1|H 0.1055 1.079 -1.916,3-1|H 0.2425 0.5051 2.1008,4-1|H 1.0074 1.7559 1.3888,4-1|H -1.8041 -0.7943 2.0006,8-1|H -2.4111 -1.8605 0.7117,8-1|H -0.6982 -1.9124 1.1461,8-1|H 1.8261 -2.0026 -1.0187,0-1',
  '2,2-diamino-3-keto-propionic acid|C3H6N2O3|18976961|3d|14|13|O 0.9768 1.6703 -0.0076|O 2.2491 -0.2014 0.0787|O -2.3431 0.679 0.0257|N -0.0427 -1.6716 0.724|N -0.4872 -0.7017 -1.4239|C -0.1762 -0.4294 -0.0266,3-1,4-1|C 1.142 0.3198 0.0217,0-1,1-2,5-1|C -1.3185 0.335 0.6081,2-2,5-1|H 0.689 -2.2461 0.3079,3-1|H 0.2534 -1.4772 1.6799,3-1|H -0.6577 0.1713 -1.9221,4-1|H -1.3499 -1.2409 -1.4843,4-1|H -1.1827 0.5936 1.6744,7-1|H 1.8356 2.1436 0.0233,0-1',
  '2,2-diamino-4-hydroxy-butyric acid|C4H10N2O3|21257162|3d|19|18|O 3.1952 0.4634 -0.1354|O -1.2475 1.3415 -1.1182|O -1.648 1.1107 1.0974|N -0.4468 -1.3005 1.2548|N -1.1785 -1.4981 -1.0006|C -0.4331 -0.6636 -0.0615,3-1,4-1|C 1.0207 -0.4671 -0.5295,5-1|C 1.8952 0.3405 0.4298,0-1,6-1|C -1.1572 0.6731 0.0632,1-1,2-2,5-1|H 1.0421 0.025 -1.5121,6-1|H 1.4998 -1.4432 -0.693,6-1|H 1.4931 1.3466 0.5821,7-1|H 1.9937 -0.1567 1.3993,7-1|H -1.4092 -1.4982 1.5261,3-1|H 0.0209 -2.2044 1.1977,3-1|H -1.2076 -1.0535 -1.9173,4-1|H -2.1443 -1.5924 -0.6897,4-1|H 3.7301 0.9812 0.4901,0-1|H -1.7302 2.19 -1.0214,1-1',
  '2,2-diamino-N-nitroso-acetamide|C2H6N4O2|21546674|3d|14|13|O -0.2858 -1.5302 0.0304|O 3.175 0.5416 -0.0114|N -2.2169 0.2413 -1.2004|N -2.207 0.2992 1.1949|N 0.96 0.4264 -0.0096|N 2.2378 -0.2627 0.0049,1-2,4-1|C -1.4474 0.586 -0.0141,2-1,3-1|C -0.2156 -0.3017 0.0051,0-2,4-1,6-1|H -1.1773 1.6463 -0.0355,6-1|H -1.6913 0.4952 -2.0362,2-1|H -3.0686 0.8005 -1.2215,2-1|H -3.053 0.8677 1.1998,3-1|H -2.5233 -0.6698 1.1752,3-1|H 1.0003 1.4398 -0.0307,4-1',
  '2,2-diaminoacetamide|C2H7N3O|19070730|3d|13|12|O 0.9916 -0.0379 -1.2671|N -1.3447 -1.2014 0.0069|N -1.3645 1.1904 -0.065|N 1.685 0.0332 0.9211|C -0.6926 0.0149 0.4712,1-1,2-1|C 0.7251 9.0E-4 -0.0671,0-2,3-1,4-1|H -0.7087 0.0501 1.5648,4-1|H -2.3127 -1.2042 0.3254,1-1|H -0.9029 -2.0134 0.4368,1-1|H -0.8639 2.0339 0.2115,2-1|H -1.3498 1.163 -1.0835,2-1|H 1.4544 0.0646 1.9089,3-1|H 2.6722 0.0272 0.6867,3-1',
  '2,2-diaminoacetic acid|C2H6N2O2|18976960|3d|12|11|O -1.4911 -0.982 0.2585|O -1.1809 1.1763 -0.3803|N 1.1926 -1.22 -0.4754|N 1.4891 1.0595 0.1673|C 0.7162 -0.1543 0.3927,2-1,3-1|C -0.7259 0.1205 0.0372,0-1,1-2,4-1|H 0.7755 -0.4459 1.4462,4-1|H 1.1853 -0.899 -1.443,2-1|H 2.1675 -1.4192 -0.2553,2-1|H 2.4666 0.8807 0.3933,3-1|H 1.179 1.7879 0.8097,3-1|H -2.4339 -0.8219 0.0397,0-1',
  '2,2-diaminobutan-1-ol|C4H12N2O|19093320|3d|19|18|O 1.606 -1.4151 0.0658|N -0.4974 1.4706 -0.9275|N 0.8987 1.2095 0.9738|C 0.0786 0.4867 -0.0074,1-1,2-1|C -1.046 -0.2331 0.775,3-1|C 0.9801 -0.4775 -0.8026,0-1,3-1|C -2.02 -1.0411 -0.0771,4-1|H -1.629 0.5018 1.348,4-1|H -0.6062 -0.9117 1.5183,4-1|H 1.7727 0.0709 -1.3269,5-1|H 0.4116 -1.0329 -1.5563,5-1|H -1.5129 -1.8479 -0.6136,6-1|H -2.7778 -1.5017 0.5659,6-1|H -2.5445 -0.4128 -0.8026,6-1|H -1.1497 2.0702 -0.4245,1-1|H -1.0368 1.0027 -1.6538,1-1|H 1.3554 0.5441 1.5968,2-1|H 1.6484 1.7017 0.4894,2-1|H 2.1595 -1.9916 -0.4881,0-1',
  '2,2-diaminobutyraldehyde|C4H10N2O|22336918|3d|17|16|O 1.6246 1.3828 -8.0E-4|N 0.2371 -0.4454 1.4658|N 0.549 -1.7679 -0.4983|C 0.063 -0.4918 0.0193,1-1,2-1|C -1.4084 -0.2985 -0.3881,3-1|C -2.0032 1.0472 0.0203,4-1|C 0.9379 0.5736 -0.6182,0-2,3-1|H -1.5054 -0.3838 -1.4792,4-1|H -2.026 -1.0982 0.0421,4-1|H -2.0244 1.1661 1.1075,5-1|H -1.4452 1.8835 -0.4113,5-1|H -3.0358 1.1187 -0.3375,5-1|H -7.0E-4 0.4782 1.8239,1-1|H 1.217 -0.5999 1.6991,1-1|H 1.5383 -1.8791 -0.2811,2-1|H 0.464 -1.7988 -1.5133,2-1|H 0.9177 0.606 -1.7232,6-1',
  '2,2-diaminobutyramide|C4H11N3O|23178850|3d|19|18|O -1.5718 0.5722 1.1373|N -0.0945 -1.7026 -0.8776|N 0.5715 -1.0467 1.3116|N -1.4647 0.8005 -1.1355|C 0.2464 -0.5602 -0.0287,1-1,2-1|C 1.4465 0.1956 -0.6358,4-1|C -1.0107 0.3132 0.073,0-2,3-1,4-1|C 1.8774 1.428 0.1557,5-1|H 2.3106 -0.4785 -0.715,5-1|H 1.2204 0.5175 -1.6605,5-1|H 1.0701 2.1635 0.2225,7-1|H 2.192 1.1651 1.1702,7-1|H 2.7264 1.9101 -0.34,7-1|H -0.2513 -1.3935 -1.8361,1-1|H 0.7004 -2.3395 -0.9193,1-1|H -0.1874 -1.6375 1.6493,2-1|H 1.3951 -1.6455 1.2648,2-1|H -1.0117 0.5891 -2.0181,3-1|H -2.2876 1.3925 -1.1798,3-1',
  '2,2-diaminobutyric acid|C4H10N2O2|21864360|3d|18|17|O -1.4448 0.7497 -1.1342|O -1.5527 0.6399 1.1214|N 0.5592 -1.0862 1.3218|N -0.1231 -1.6878 -0.8745|C 0.2396 -0.5673 -0.0044,2-1,3-1|C 1.4295 0.1834 -0.6326,4-1|C 1.8775 1.4296 0.126,5-1|C -0.9852 0.3388 0.0766,0-1,1-2,4-1|H 2.2917 -0.4919 -0.7198,5-1|H 1.1794 0.4912 -1.6571,5-1|H 1.0692 2.1623 0.2088,6-1|H 2.2281 1.1834 1.1325,6-1|H 2.7071 1.9089 -0.4042,6-1|H -0.2421 -1.5944 1.6936,2-1|H 0.7372 -0.319 1.968,2-1|H 0.6704 -2.3224 -0.9562,3-1|H -0.8703 -2.2273 -0.4389,3-1|H -2.2462 1.309 -1.0502,0-1',
  '2,2-diaminoethanol|C2H8N2O|14847595|3d|13|12|O 1.939 -0.037 -0.1235|N -0.5841 -1.3758 0.1517|N -1.6601 0.7499 0.0235|C -0.4633 -0.0029 -0.3302,1-1,2-1|C 0.7685 0.6658 0.2786,0-1,3-1|H -0.3609 -0.0328 -1.4204,3-1|H 0.8645 1.7043 -0.0575,4-1|H 0.7347 0.6682 1.374,4-1|H -1.4342 -1.7904 -0.2274,1-1|H -0.6966 -1.3721 1.1645,1-1|H -1.7716 0.7574 1.0364,2-1|H -2.4796 0.2724 -0.3492,2-1|H 1.9792 -0.0078 -1.0947,0-1',
  '2,2-diaminoethene-1,1-diol|C2H6N2O2|21654053|3d|12|11|O 1.3784 1.1865 -1.0E-4|O 1.3787 -1.1865 1.0E-4|N -1.373 -1.1884 -1.0E-4|N -1.3729 1.1883 2.0E-4|C -0.6821 0 -1.0E-4,2-1,3-1|C 0.6708 0 0,0-1,1-1,4-2|H -0.8733 -2.0688 -7.0E-4,2-1|H -2.3848 -1.1694 -7.0E-4,2-1|H -0.8732 2.0687 8.0E-4,3-1|H -2.3846 1.1694 0.0011,3-1|H 2.3224 0.9548 -1.0E-4,0-1|H 2.3227 -0.9545 1.0E-4,1-1',
  '2,2-diaminoethenol|C2H6N2O|19103357|3d|11|10|O -1.9531 -0.0036 -4.0E-4|N 1.6098 0.7754 -3.0E-4|N 0.5932 -1.3719 1.0E-4|C 0.4774 -0.0043 0,1-1,2-1|C -0.7272 0.6043 5.0E-4,0-1,3-2|H -0.8382 1.6827 6.0E-4,4-1|H 1.5392 1.7853 4.0E-4,1-1|H 2.5156 0.3242 2.0E-4,1-1|H -0.2359 -1.9527 3.0E-4,2-1|H 1.5152 -1.7886 -2.0E-4,2-1|H -2.623 0.7023 5.0E-4,0-1',
  '2,2-diaminoethyl(ethyl)amine|C4H13N3|14029763|3d|20|19|N 0.8867 -0.1656 -0.1804|N -1.7697 -1.3729 0.2362|N -2.7258 0.7969 -0.0116|C -0.2968 0.6096 0.1843,0-1|C -1.5805 -0.0461 -0.3421,1-1,2-1,3-1|C 2.1324 0.4915 0.2623,0-1|C 3.3537 -0.3133 -0.1488,5-1|H -0.3456 0.7211 1.2759,3-1|H -0.214 1.6172 -0.2436,3-1|H -1.5215 -0.1412 -1.4323,4-1|H 0.828 -1.097 0.2303,0-1|H 2.2022 1.4901 -0.1838,5-1|H 2.1271 0.6059 1.3524,5-1|H 3.3384 -1.312 0.3004,6-1|H 3.4027 -0.4278 -1.2369,6-1|H 4.2678 0.1912 0.1799,6-1|H -2.6564 -1.7567 -0.0875,1-1|H -1.8459 -1.2943 1.2494,1-1|H -2.8092 0.8762 1.001,2-1|H -3.5797 0.3428 -0.3323,2-1',
  '2,2-diaminomalononitrile|C3H4N4|11658285|3d|11|10|N 0.0032 1.2615 -1.1955|N 0.0161 1.2883 1.1789|N 2.1687 -1.0778 0.0015|N -2.1802 -1.0637 0.0069|C -6.0E-4 0.4199 0.0021,0-1,1-1|C 1.2135 -0.4179 0.0017,2-3,4-1|C -1.2206 -0.4104 0.0044,3-3,4-1|H -0.8085 1.8789 -1.1798,0-1|H 0.8157 1.8776 -1.1737,0-1|H -0.7997 1.8993 1.169,1-1|H -0.0492 0.7329 2.0316,1-1',
  '2,2-diaminopropan-1-ol|C3H10N2O|14767323|3d|16|15|O -2.0295 -0.0597 -0.0275|N 1.5247 0.804 0.5224|N 0.4823 7.0E-4 -1.4606|C 0.4076 0.0141 0.0015,1-1,2-1|C -0.9068 0.67 0.4561,0-1,3-1|C 0.5217 -1.4291 0.5082,3-1|H -0.994 1.7047 0.1032,4-1|H -0.9767 0.6885 1.5497,4-1|H 1.4723 -1.8876 0.209,5-1|H 0.466 -1.4695 1.6025,5-1|H -0.2832 -2.0615 0.1154,5-1|H 2.4049 0.3713 0.2453,1-1|H 1.5125 0.7921 1.5417,1-1|H 0.335 0.9431 -1.8192,2-1|H -0.2649 -0.5738 -1.8473,2-1|H -2.0425 0.0314 -0.9951,0-1',
  '2,2-diaminopropane-1,3-diol|C3H10N2O2|20273668|3d|17|16|O -1.7519 1.21 -0.0646|O 1.7518 1.21 0.0647|N 0.7328 -1.3366 0.9385|N -0.7327 -1.3367 -0.9385|C 0 -0.4837 -1.0E-4,2-1,3-1|C -0.9988 0.3683 0.802,0-1,4-1|C 0.9988 0.3686 -0.802,1-1,4-1|H -0.4835 1.0076 1.5282,5-1|H -1.7065 -0.2633 1.353,5-1|H 0.4835 1.0079 -1.5281,6-1|H 1.7064 -0.263 -1.3531,6-1|H 0.0735 -1.8932 1.481,2-1|H 1.2376 -0.7585 1.6096,2-1|H -1.2377 -0.7588 -1.6096,3-1|H -0.0734 -1.8932 -1.481,3-1|H -2.3617 1.7218 0.4938,0-1|H 2.3616 1.7219 -0.4936,1-1',
  '2,2-diaminopropionamide|C3H9N3O|22407797|3d|16|15|O -1.5377 1.1248 0.0688|N 1.0075 -0.6428 -1.2664|N 1.1488 1.3687 0.0076|N -1.5289 -1.1611 0.0023|C 0.6241 0.0041 -0.0147,1-1,2-1|C 1.192 -0.7633 1.1798,4-1|C -0.9058 0.0696 0.0226,0-2,3-1,4-1|H 2.2888 -0.7552 1.1829,5-1|H 0.8501 -0.3286 2.1269,5-1|H 0.8771 -1.8132 1.1818,5-1|H 2.0243 -0.6588 -1.3399,1-1|H 0.7162 -1.6196 -1.2599,1-1|H 0.9281 1.8109 0.8995,2-1|H 2.1663 1.3426 -0.0473,2-1|H -1.0162 -2.0352 -0.0459,3-1|H -2.5409 -1.2308 0.0259,3-1',
  '2,2-diaminopropionic acid methyl ester|C4H10N2O2|18784321|3d|18|17|O 1.3238 0.6824 -0.0207|O 0.7997 -1.5556 0.0726|N -1.1861 0.8482 -1.2533|N -1.8473 -1.0676 0.0021|C -0.9839 0.1093 -0.0089,2-1,3-1|C -1.2826 1.0111 1.1892,4-1|C 0.4605 -0.3788 0.0216,0-1,1-2,4-1|C 2.7161 0.351 -0.0025,0-1|H -2.3336 1.3237 1.2081,5-1|H -1.0684 0.4962 2.1335,5-1|H -0.6693 1.9201 1.1759,5-1|H -1.0702 0.2156 -2.0442,2-1|H -2.1485 1.181 -1.2978,2-1|H -1.7522 -1.559 0.8905,3-1|H -2.8217 -0.7723 -0.0488,3-1|H 3.2875 1.2822 -0.0403,7-1|H 2.9726 -0.2543 -0.8772,7-1|H 2.9671 -0.1778 0.9218,7-1',
  '2,2-diaminopropionic acid|C3H8N2O2|18927816|3d|15|14|O 1.4683 -1.1693 -0.0281|O 1.5673 1.0896 0.0689|N -1.0231 -0.6528 -1.2442|N -1.1248 1.3897 -0.0222|C -0.6246 0.0186 -0.0093,2-1,3-1|C -1.1605 -0.7399 1.2045,4-1|C 0.8973 0.064 0.0305,0-1,1-2,4-1|H -2.2568 -0.7487 1.2221,5-1|H -0.8134 -0.2848 2.1401,5-1|H -0.8218 -1.7828 1.2123,5-1|H -2.0404 -0.6913 -1.2949,2-1|H -0.722 -0.0981 -2.0447,2-1|H -0.7284 1.896 -0.8125,3-1|H -0.8264 1.8807 0.8196,3-1|H 2.448 -1.1185 -0.0216,0-1',
  '2,2-diaminosuccinic acid|C4H8N2O4|22134401|3d|18|17|O 1.5149 -1.3946 -0.8715|O 1.4214 -1.07 1.3663|O -2.5675 0.6105 0.4742|O -1.844 -1.4337 -0.2206|N 0.3813 1.4225 1.1452|N 1.6241 1.4542 -0.8841|C 0.6321 0.7122 -0.107,4-1,5-1|C -0.6587 0.5635 -0.9256,6-1|C 1.2331 -0.6489 0.2309,0-1,1-2,6-1|C -1.7367 -0.2156 -0.208,2-1,3-2,7-1|H -1.0688 1.5438 -1.205,7-1|H -0.4754 0.0444 -1.876,7-1|H 1.2677 1.5989 1.6168,4-1|H -0.0169 2.3385 0.9416,4-1|H 1.7742 0.9961 -1.7827,5-1|H 1.2588 2.3807 -1.1013,5-1|H 1.8827 -2.2724 -0.6341,0-1|H -3.2663 0.1146 0.9517,2-1',
  '2,2-diaminosuccinonitrile|C4H6N4|23049413|3d|14|13|N 0.5896 -0.9242 -1.4195|N 1.7731 -1.197 0.6184|N 1.1978 2.1082 0.0501|N -2.7582 0.4275 -0.1983|C 0.6732 -0.4753 -0.029,0-1,1-1|C -0.6251 -0.7986 0.7468,4-1|C 0.9679 0.9709 0.0146,2-3,4-1|C -1.8182 -0.1114 0.2169,3-3,5-1|H -0.8106 -1.8814 0.7352,5-1|H -0.5126 -0.5163 1.803,5-1|H 1.4644 -0.7232 -1.9019,0-1|H -0.1411 -0.4162 -1.9159,0-1|H 1.8785 -0.8922 1.5853,1-1|H 2.6517 -0.9883 0.1461,1-1',
  '2,2-diaminovinyl(dimethyl)amine|C4H11N3|22335768|3d|18|17|N -1.1903 0.0937 0.0517|N 2.4044 0.7134 0.3163|N 1.3362 -1.1615 -0.6852|C 0.0578 0.5768 0.2894,0-1|C -1.6273 -1.1929 0.5859,0-1|C -2.2367 0.9291 -0.5309,0-1|C 1.2559 0.0413 -0.0272,1-1,2-1,3-2|H 0.0166 1.5768 0.7151,3-1|H -1.9189 -1.8597 -0.2322,4-1|H -2.4907 -1.056 1.2462,4-1|H -0.8438 -1.6893 1.1691,4-1|H -2.9662 0.3184 -1.0734,5-1|H -1.8151 1.6495 -1.2405,5-1|H -2.7611 1.4811 0.2561,5-1|H 2.3558 1.5999 0.8027,1-1|H 3.3001 0.3075 0.0772,1-1|H 0.4972 -1.6477 -0.9739,2-1|H 2.2486 -1.5336 -0.9158,2-1',
  '2,2-dibromoacetamidine|C2H4Br2N2|5103412|3d|10|9|Br 1.4905 -1.6235 -0.0239|Br 1.4905 1.6234 -0.0239|N -1.83 0 0.8581|N -0.9689 0 -1.3236|C 0.6061 1.0E-4 0.5478,0-1,1-1|C -0.7882 -1.0E-4 -0.0345,2-1,3-2,4-1|H 0.5936 1.0E-4 1.6402,4-1|H -1.6788 -5.0E-4 1.8613,2-1|H -2.7931 -4.0E-4 0.5397,2-1|H -1.9769 0 -1.5142,3-1',
  '2,2-dibromoacetonitrile|C2HBr2N|18617|3d|6|5|Br 1.3143 -1.6128 -0.1901|Br 1.3141 1.6128 -0.1901|N -2.0968 -1.0E-4 -0.1867|C 0.4407 1.0E-4 0.4665,0-1,1-1|C -0.9723 0 0.1002,2-3,3-1|H 0.5757 0 1.5512,3-1',
  '2,2-dibromoethylamine|C2H5Br2N|19837159|3d|10|9|Br 2.088 0.8341 0.0698|Br 0.3455 -1.8706 0.1328|N -2.0643 0.2487 -0.079|C -0.749 0.7806 0.2727,2-1|C 0.3798 0.0072 -0.3962,0-1,1-1,3-1|H -0.6431 0.7574 1.3644,3-1|H -0.7133 1.8339 -0.0286,3-1|H 0.3087 0.0307 -1.4875,4-1|H -2.7823 0.7553 0.437,2-1|H -2.1289 -0.7237 0.2192,2-1',
  '2,2-dibromomalononitrile|C3Br2N2|74666|3d|7|6|Br 1.0E-4 -1.4568 -1.6099|Br 1.0E-4 -1.4567 1.6099|N -2.1937 1.1281 0|N 2.1936 1.1282 0|C 0 -0.319 0,0-1,1-1|C -1.2253 0.4881 0,2-3,4-1|C 1.2252 0.4882 0,3-3,4-1',
  '2,2-dibromopropane|C3H6Br2|11658|3d|11|10|Br -1.6133 1.0099 1.0E-4|Br 1.613 1.0103 1.0E-4|C -1.0E-4 -0.1064 0,0-1,1-1|C 1.0E-4 -0.957 1.2624,2-1|C 2.0E-4 -0.9567 -1.2626,2-1|H 1.0E-4 -0.3402 2.1692,3-1|H -0.8832 -1.6046 1.3081,3-1|H 0.8838 -1.6044 1.3081,3-1|H 0.8838 -1.604 -1.3082,4-1|H 2.0E-4 -0.3399 -2.1693,4-1|H -0.8832 -1.6044 -1.3085,4-1',
  '2,2-dichloro-1,1,1,3-tetrafluoro-propane|C3H2Cl2F4|19816629|3d|11|10|Cl -0.7381 -1.1738 1.4899|Cl -0.7283 -1.2693 -1.4146|F 1.3951 0.9447 1.0609|F 1.3933 0.8685 -1.1179|F 1.8866 -0.9135 0.0317|F -2.6019 0.6067 -0.0165|C -0.3882 -0.2296 0.0061,0-1,1-1|C 1.0794 0.1715 -0.0020,2-1,3-1,4-1,6-1|C -1.2979 0.9948 -0.0375,5-1,6-1|H -1.135 1.6518 0.8234,8-1|H -1.1421 1.5849 -0.9469,8-1',
  '2,2-dichloro-1,1,1-trifluoro-butane|C4H5Cl2F3|21692555|3d|14|13|Cl -0.6272 1.2922 1.4476|Cl -0.6296 1.279 -1.4609|F 1.3691 -0.9681 -1.0843|F 1.9479 0.8333 -0.0016|F 1.3603 -0.9533 1.0956|C -0.3632 0.2659 -0.0023,0-1,1-1|C -1.3273 -0.9369 0.0039,5-1|C 1.0866 -0.21 -0.0011,2-1,3-1,4-1,5-1|C -2.8166 -0.6021 0.0032,6-1|H -1.1234 -1.57 -0.8698,6-1|H -1.1225 -1.5619 0.8831,6-1|H -3.1054 -0.0285 0.8884,8-1|H -3.4018 -1.5279 0.0080,8-1|H -3.1066 -0.0369 -0.887,8-1',
  '2,2-dichloro-1,1,1-trifluoro-ethane|C2HCl2F3|9385|3d|8|7|Cl 1.6296 1.4552 -0.0454|Cl 1.6295 -1.4553 -0.0453|F -1.3229 1.0934 0.4445|F -0.7205 -0.0118 -1.3389|F -1.3296 -1.0816 0.4637|C 0.7705 0 0.5115,0-1,1-1|C -0.6566 0 0.0099,2-1,3-1,4-1,5-1|H 0.792 4.0E-4 1.6047,5-1',
  '2,2-dichloro-1,1,1-trifluoro-propane|C3H3Cl2F3|81551|3d|11|10|Cl -1.3864 1.4567 0.7043|Cl -1.3888 -1.4505 0.7183|F 1.3379 1.0858 -0.5653|F 1.1813 0.0136 1.3227|F 1.3457 -1.0942 -0.5478|C -0.7222 -0.0014 -0.0989,0-1,1-1|C 0.7943 -0.0020 0.0267,2-1,3-1,4-1,5-1|C -1.1617 -0.0079 -1.5601,5-1|H -0.7844 -0.8934 -2.0845,7-1|H -2.254 -0.0079 -1.6541,7-1|H -0.7839 0.8725 -2.0927,7-1',
  '2,2-dichloro-1,1,3,3-tetrafluoro-propane|C3H2Cl2F4|87262|3d|11|10|Cl 0.347 -1.3909 -1.411|Cl -0.3468 -1.3912 1.4108|F -1.5308 1.2967 0.7596|F -2.3049 -0.257 -0.5525|F 1.5306 1.2969 -0.7594|F 2.3049 -0.2569 0.5525|C 1.0E-4 -0.3396 0,0-1,1-1|C -1.2194 0.5209 -0.3104,2-1,3-1,6-1|C 1.2193 0.521 0.3104,4-1,5-1,6-1|H -1.0659 1.1759 -1.1738,7-1|H 1.0658 1.1758 1.1738,8-1',
  '2,2-dichloro-1,1,3-trifluoro-propane|C3H3Cl2F3|19786092|3d|11|10|Cl -0.6278 -1.8544 -0.4992|Cl -0.2298 -0.1038 1.7861|F 2.1046 -0.6826 0.0039|F 1.5313 1.4122 -0.1274|F -2.4883 0.4652 -0.0775|C -0.2133 -0.1816 -0.0057,0-1,1-1|C 1.1799 0.1611 -0.5203,2-1,3-1,5-1|C -1.2567 0.7839 -0.5599,4-1,5-1|H 1.2493 0.114 -1.6116,6-1|H -1.0467 1.8188 -0.2698,7-1|H -1.3069 0.7431 -1.6532,7-1',
  '2,2-dichloro-1-isocyanato-ethanone|C3HCl2NO2|80177|3d|9|8|Cl 2.3078 -1.4619 0.0403|Cl 2.3096 1.4608 0.0428|O -0.0067 0.0017 -1.3842|O -3.1386 4.0E-4 -0.1255|N -0.9561 -0.0010 0.7455|C 1.4386 -4.0E-4 0.5295,0-1,1-1|C 0.0905 8.0E-4 -0.1563,2-2,4-1,5-1|C -2.045 -4.0E-4 0.3079,3-2,4-2|H 1.3373 -0.0012 1.6183,5-1',
  '2,2-dichloro-1-isocyano-ethanone|C3HCl2NO|17803805|3d|8|7|Cl -1.8634 1.4637 0.2914|Cl -1.8711 -1.4577 0.3002|O 0.1517 -0.0053 -1.5999|N 1.5878 -6.0E-4 0.1811|C -0.9145 0.0014 0.5777,0-1,1-1|C 0.2399 -0.0028 -0.3795,2-2,3-1,4-1|C 2.6697 0.0014 0.629,3-3|H -0.5606 0.0036 1.6118,4-1',
  '2,2-dichloro-1-methoxy-ethenol|C3H4Cl2O2|10920672|3d|11|10|Cl -1.485 -1.7929 0|Cl -2.2914 1.0402 0|O 1.2699 -0.7322 1.0E-4|O 0.6415 1.5845 0|C 0.2806 0.2439 -1.0E-4,2-1,3-1|C 2.5966 -0.2166 -1.0E-4,2-1|C -1.0123 -0.1269 0,0-1,1-1,4-2|H 2.7857 0.376 -0.9014,5-1|H 3.2882 -1.0642 0,5-1|H 2.7858 0.3763 0.901,5-1|H -0.175 2.1136 1.0E-4,3-1',
  '2,2-dichloro-1-nitro-ethanone|C2HCl2NO3|20038169|3d|9|8|Cl 1.5917 1.3473 -1.0894|Cl 2.4429 -0.6653 0.8383|O 0.061 -1.5868 -0.5773|O -1.3962 1.3093 0.6308|O -2.3593 -0.4988 -0.1877|N -1.3773 0.1728 0.1474,3-1,4-2|C 1.1092 0.3904 0.3211,0-1,1-1|C -0.072 -0.469 -0.0833,2-2,5-1,6-1|H 0.8946 1.0533 1.1616,6-1',
  '2,2-dichloro-2-(hydroxyamino)acetic acid|C2H3Cl2NO3|17995335|3d|11|10|Cl -0.5636 -1.0855 -1.4668|Cl -0.404 -1.2209 1.476|O 2.103 -0.7055 -0.1211|O -2.4866 0.4865 -0.0714|O 1.5258 1.4779 0.0243|N -1.1276 0.9514 0.1426,3-1|C -0.2384 -0.2038 0.0344,0-1,1-1,5-1|C 1.1913 0.3 -0.0179,2-1,4-2,6-1|H -1.0096 1.5511 -0.6733,5-1|H 3.0216 -0.3629 -0.1545,2-1|H -2.9152 0.8847 0.705,3-1',
  '2,2-dichloro-2-(methylamino)acetic acid|C3H5Cl2NO2|21446337|3d|13|12|Cl -0.0152 1.9144 -0.9962|Cl -0.9272 0.9666 1.5826|O 1.5764 -0.5565 -1.0671|O 1.5516 -0.5424 1.1957|N -1.3021 -0.3385 -0.7108|C -0.3109 0.464 -0.0011,0-1,1-1,4-1|C -1.5825 -1.6488 -0.1375,4-1|C 1.0098 -0.2588 0.1344,2-1,3-2,5-1|H -2.169 0.1936 -0.7772,4-1|H -0.6934 -2.2862 -0.1192,6-1|H -2.3247 -2.1576 -0.7611,6-1|H -1.9967 -1.5814 0.8728,6-1|H 2.4366 -1.0161 -0.9606,2-1',
  '2,2-dichloro-2-cyano-acetamide|C3H2Cl2N2O|307863|3d|10|9|Cl 0.0279 1.4342 1.4646|Cl 0.0282 1.4349 -1.464|O -0.8457 -1.7805 0|N -2.2662 0.0131 -2.0E-4|N 2.4837 -0.7477 -1.0E-4|C 0.1369 0.4326 1.0E-4,0-1,1-1|C -1.0119 -0.5611 -3.0E-4,2-2,3-1,5-1|C 1.447 -0.2256 -1.0E-4,4-3,5-1|H -3.104 -0.559 -2.0E-4,3-1|H -2.3969 1.0196 -2.0E-4,3-1',
  '2,2-dichloro-2-isocyano-acetic acid|C3HCl2NO2|20212369|3d|9|8|Cl 0.0152 -1.3999 -1.497|Cl 0.0773 -1.5058 1.4191|O -0.7359 1.7845 0.0074|O -2.2341 0.0893 0.0326|N 1.3898 0.2302 0.0013|C 0.1295 -0.4447 -0.0050,0-1,1-1,4-1|C -1.0687 0.4683 0.0317,2-1,3-2,5-1|C 2.4269 0.7782 0.0099,4-3|H -1.5286 2.3624 0.0067,2-1',
  '2,2-dichloro-2-methoxy-acetamide|C3H5Cl2NO2|45122116|3d|13|12|Cl 0.8963 -1.005 1.5564|Cl -0.0167 -1.8702 -1.0401|O 1.3241 0.3313 -0.6973|O -1.5652 0.4894 1.2238|N -1.6176 0.6289 -1.0633|C 0.3212 -0.4161 -0.0318,0-1,1-1,2-1|C -1.0311 0.2805 0.1367,3-2,4-1,5-1|C 1.6891 1.5612 -0.0844,2-1|H 2.4195 2.0559 -0.7308,7-1|H 2.1579 1.3965 0.8892,7-1|H 0.824 2.2221 0.0195,7-1|H -1.1701 0.4445 -1.9554,4-1|H -2.5211 1.0898 -1.0898,4-1',
  '2,2-dichloro-2-methoxy-acetic acid|C3H4Cl2O3|20200030|3d|12|11|Cl -0.6209 1.4727 -1.2976|Cl 0.0743 1.5357 1.504|O -1.4013 -0.3394 0.4742|O 1.0866 -1.4475 0.6653|O 1.9139 -0.0085 -0.8784|C -0.2746 0.4424 0.1194,0-1,1-1,2-1|C 1.0162 -0.3328 -0.1121,3-1,4-2,5-1|C -1.7944 -1.3227 -0.4747,2-1|H -2.6101 -1.9042 -0.0353,7-1|H -0.9808 -2.0112 -0.7154,7-1|H -2.1724 -0.857 -1.3889,7-1|H 1.9233 -1.9395 0.5227,3-1',
  '2,2-dichloro-2-nitro-ethanol|C2H3Cl2NO3|14475741|3d|11|10|Cl 0.3435 -1.2031 -1.4727|Cl 0.3486 -1.2001 1.4724|O 2.5676 0.4178 0.0021|O -1.3776 1.5264 -4.0E-4|O -2.1269 -0.534 0.0030|N -1.2083 0.297 0.0010,3-1,4-2|C 0.219 -0.2225 -9.0E-4,0-1,1-1,5-1|C 1.2341 0.9184 -0.0044,2-1,6-1|H 1.12 1.5512 -0.8928,7-1|H 1.1159 1.5595 0.8775,7-1|H 3.1614 1.1879 -3.0E-4,2-1',
  '2,2-dichloro-3-hydroxy-propionitrile|C3H3Cl2NO|24843816|3d|10|9|Cl 0.2858 -1.185 1.4469|Cl 0.2879 -1.1579 -1.4667|O 2.3261 0.6423 0.0044|N -2.4951 0.5872 0.0036|C 0.021 -0.1723 -7.0E-4,0-1,1-1|C 0.9586 1.0358 0.0105,2-1,4-1|C -1.3844 0.25 0.0019,3-3,4-1|H 0.7889 1.6547 0.9002,5-1|H 0.7866 1.6728 -0.8659,5-1|H 2.8575 1.4566 0.012,2-1',
  '2,2-dichloro-N-methoxy-acetamide|C3H5Cl2NO2|19010295|3d|13|12|Cl 2.1587 -1.5952 -0.232|Cl 2.4745 1.1902 0.5893|O -2.1831 0.3151 -0.1951|O 0.2105 0.5041 -1.4128|N -0.9903 0.075 0.5122,2-1|C 0.1617 0.162 -0.2322,3-2,4-1|C 1.3912 -0.2103 0.5608,0-1,1-1,5-1|C -3.2231 -0.4408 0.4099,2-1|H 1.1554 -0.4873 1.5916,6-1|H -1.0596 -0.25 1.4705,4-1|H -4.1405 -0.2837 -0.1638,7-1|H -3.394 -0.1042 1.4375,7-1|H -2.982 -1.5087 0.3951,7-1',
  '2,2-dichloro-N-methyl-acetamide|C3H5Cl2NO|79293|3d|12|11|Cl 1.9067 -1.4593 0.0872|Cl 1.9032 1.4615 0.0854|O -0.3793 -0.0015 -1.4114|N -1.3913 -3.0E-4 0.6751|C -0.3029 -0.0012 -0.1835,2-2,3-1|C 1.0174 4.0E-4 0.5508,0-1,1-1,4-1|C -2.7539 4.0E-4 0.1964,3-1|H 0.8957 0.0012 1.6369,5-1|H -1.2438 -0.036 1.6792,3-1|H -3.0623 -1.0353 0.0335,6-1|H -2.8298 0.5571 -0.7411,6-1|H -3.3893 0.4594 0.9572,6-1',
  '2,2-dichloro-N-methylene-acetamide|C3H3Cl2NO|20193790|3d|10|9|Cl -1.8715 -1.4626 -0.0789|Cl -1.8767 1.4596 -0.0819|O 0.4015 0.0021 1.408|N 1.4066 -0.0010 -0.6937|C -0.99 -5.0E-4 -0.5437,0-1,1-1|C 0.3379 0.0017 0.179,2-2,3-1,4-1|C 2.5922 6.0E-4 -0.1888,3-2|H -0.8587 -0.0013 -1.6293,4-1|H 3.4655 -0.0015 -0.8595,6-1|H 2.8033 0.0040 0.8937,6-1',
  '2,2-dichloro-N-methylol-acetamide|C3H5Cl2NO2|12832764|3d|13|12|Cl -2.5497 -1.2095 0.1135|Cl -2.0467 1.6677 0.0686|O 2.9504 0.6838 0.0143|O -0.058 -0.1841 -1.4155|N 0.9534 -0.3251 0.667|C -0.1251 -0.1539 -0.1876,3-2,4-1|C 2.2967 -0.5618 0.1875,2-1,4-1|C -1.421 0.0829 0.5522,0-1,1-1,5-1|H 0.8177 -0.26 1.6712,4-1|H 2.2715 -1.0951 -0.767,6-1|H 2.8292 -1.1513 0.9385,6-1|H -1.2941 0.0775 1.6376,7-1|H 3.853 0.4919 -0.2922,2-1',
  '2,2-dichloroacetaldehyde|C2H2Cl2O|6576|3d|7|6|Cl -0.4391 1.69 -0.1119|Cl -1.7359 -0.9118 -0.3124|O 1.8117 -0.1515 -0.3084|C -0.4745 0.0313 0.4927,0-1,1-1|C 0.8379 -0.658 0.2399,2-2,3-1|H -0.6707 0.0486 1.5679,3-1|H 0.9035 -1.6938 0.6186,4-1',
  '2,2-dichloroacetamide|C2H3Cl2NO|12694|3d|9|8|Cl -1.4528 1.4602 -0.0284|Cl -1.4532 -1.46 -0.0288|O 0.9872 3.0E-4 -1.2788|N 1.7673 -3.0E-4 0.8806|C -0.6177 -1.0E-4 0.5243,0-1,1-1|C 0.7692 -1.0E-4 -0.0689,2-2,3-1,4-1|H -0.6047 -3.0E-4 1.6173,4-1|H 1.5764 -5.0E-4 1.8773,3-1|H 2.7444 -2.0E-4 0.6069,3-1',
  '2,2-dichloroacetamidine|C2H4Cl2N2|35605|3d|10|9|Cl 1.4607 -1.4633 -0.0217|Cl 1.4626 1.4623 -0.0221|N -1.8064 6.0E-4 0.8719|N -0.9696 0 -1.321|C 0.6295 0 0.527,0-1,1-1|C -0.7767 4.0E-4 -0.0341,2-1,3-2,4-1|H 0.6193 2.0E-4 1.6203,4-1|H -1.6422 0.0015 1.8731,2-1|H -2.7735 0.0012 0.5661,2-1|H -1.9795 2.0E-4 -1.502,3-1',
  '2,2-dichloroacetic acid amino ester|C2H3Cl2NO2|14935778|3d|10|9|Cl 1.5689 1.5601 0.5865|Cl 2.16 -1.107 -0.4315|O -1.3071 0.5235 -0.5572|O -0.4986 -1.0944 0.8876|N -2.6106 0.0908 -0.0789,2-1|C 1.0147 0.2442 -0.4568,0-1,1-1|C -0.3274 -0.2172 0.0501,2-1,3-2,5-1|H 0.9415 0.5984 -1.4889,5-1|H -2.9937 0.9771 0.2464,4-1|H -3.0732 -0.1189 -0.9621,4-1',
  '2,2-dichloroacetic acid methyl ester|C3H4Cl2O2|8315|3d|11|10|Cl -1.2645 1.7416 -0.4672|Cl -2.3328 -0.9074 0.1141|O 1.2832 0.5601 0.3222|O 0.452 -1.4465 -0.4477|C -1.0352 0.2495 0.4538,0-1,1-1|C 0.2907 -0.3426 0.0563,2-1,3-2,4-1|C 2.6066 0.1452 -0.0316,2-1|H -1.0408 0.4679 1.5253,4-1|H 3.297 0.951 0.2314,6-1|H 2.6713 -0.0352 -1.1088,6-1|H 2.8845 -0.7525 0.5289,6-1',
  '2,2-dichloroacetic acid|C2H2Cl2O2|6597|3d|8|7|Cl 1.6399 1.2497 0.3651|Cl 1.2823 -1.4806 -0.5767|O -1.7026 -0.6378 0.6303|O -1.0729 0.9508 -0.8581|C 0.625 -0.2005 0.4527,0-1,1-1|C -0.7718 0.1183 -0.0132,2-1,3-2,4-1|H 0.6149 -0.5373 1.4931,4-1|H -2.613 -0.4291 0.3302,2-1',
  '2,2-dichloroacetimidic acid methyl ester|C3H5Cl2NO|10396932|3d|12|11|Cl 1.8963 -1.4599 0.0672|Cl 1.892 1.4627 0.0615|O -1.3436 0.0018 0.7332|N -0.4715 -0.0042 -1.4387|C 1.0151 0.0010 0.5344,0-1,1-1|C -0.3147 -0.0014 -0.1553,2-1,3-2,4-1|C -2.6737 0 0.1977,2-1|H 0.8979 0.0028 1.6217,4-1|H -3.3695 0.0019 1.0417,6-1|H -2.8534 -0.9076 -0.3866,6-1|H -2.8541 0.9044 -0.3912,6-1|H -1.4514 -0.0046 -1.7215,3-1',
  '2,2-dichloroacetonitrile|C2HCl2N|18177|3d|6|5|Cl 1.2502 -1.4564 -0.1961|Cl 1.2499 1.4565 -0.1961|N -2.0558 0 -0.1762|C 0.4855 1.0E-4 0.4638,0-1,1-1|C -0.9297 -1.0E-4 0.1046,2-3,3-1|H 0.6258 1.0E-4 1.5479,3-1',
  '2,2-dichlorobutane|C4H8Cl2|521118|3d|14|13|Cl -0.5676 -1.4556 0.9593|Cl -0.5679 1.4549 0.9604|C -0.414 0 -0.0788,0-1,1-1|C 0.9364 4.0E-4 -0.8209,2-1|C -1.5701 4.0E-4 -1.0798,2-1|C 2.1831 1.0E-4 0.0598,3-1|H 0.9877 -0.8759 -1.4807,3-1|H 0.9875 0.8773 -1.4798,3-1|H -2.5438 1.0E-4 -0.5757,4-1|H -1.5334 0.8837 -1.728,4-1|H -1.5334 -0.8825 -1.7287,4-1|H 3.079 4.0E-4 -0.5704,5-1|H 2.2313 0.8875 0.6971,5-1|H 2.2314 -0.8879 0.6964,5-1',
  '2,2-dichloroethane-1,1-diol|C2H4Cl2O2|85275|3d|10|9|Cl -1.9801 0.8724 0.2803|Cl -0.7688 -1.6291 -0.5924|O 0.7915 0.9451 -1.0484|O 1.817 -0.4195 0.5602|C 0.74 0.4686 0.2922,2-1,3-1|C -0.5995 -0.2375 0.5081,0-1,1-1,4-1|H 0.8161 1.3233 0.9752,4-1|H -0.6577 -0.6365 1.5251,5-1|H 1.4021 1.7016 -1.0591,2-1|H 2.5862 0.1263 0.7962,3-1',
  '2,2-dichloroethanol|C2H4Cl2O|11718|3d|9|8|Cl -1.08 1.4584 -0.2906|Cl -1.0829 -1.4569 -0.2905|O 1.64 -0.0012 -0.6246|C 1.0214 -5.0E-4 0.6559,2-1|C -0.4986 2.0E-4 0.5498,0-1,1-1,3-1|H 1.3713 0.8857 1.196,3-1|H 1.3749 -0.8795 1.206,3-1|H -0.9438 8.0E-4 1.5487,4-1|H 1.3045 -0.7756 -1.1077,2-1',
  '2,2-dichloroethene-1,1-diol|C2H2Cl2O2|19598252|3d|8|7|Cl 1.5291 1.4612 0|Cl 1.5073 -1.4861 -3.0E-4|O -1.4794 -1.1608 0|O -1.4347 1.1899 -3.0E-4|C -0.7328 0.0014 3.0E-4,2-1,3-1|C 0.6106 -0.0057 3.0E-4,0-1,1-1,4-2|H -2.4163 -0.9032 -3.0E-4,2-1|H -2.3808 0.9679 -6.0E-4,3-1',
  '2,2-dichloroethenol|C2H2Cl2O|21671070|3d|7|6|Cl 1.9627 0.758 0|Cl 0.3344 -1.7088 0|O -1.9799 0.1981 0|C -0.7216 0.7359 0,2-1|C 0.4044 0.0168 0,0-1,1-1,3-2|H -0.747 1.8175 0,3-1|H -2.6074 0.942 1.0E-4,2-1',
  '2,2-dichloroethenone|C2Cl2O|78338|3d|5|4|Cl -1.2432 -1.4947 -1.0E-4|Cl -1.2432 1.4947 -1.0E-4|O 2.0442 0 -1.0E-4|C -0.4258 0 2.0E-4,0-1,1-1|C 0.8679 -1.0E-4 1.0E-4,2-2,3-2',
  '2,2-dichloroethyl(methyl)amine|C3H7Cl2N|177755|3d|13|12|Cl 2.2934 -1.1089 -0.1202|Cl 1.3129 1.6252 -0.2044|N -1.4728 0.2976 0.2737|C -0.3618 -0.5453 -0.1467,2-1|C 0.971 -0.0231 0.3867,0-1,1-1,3-1|C -2.7427 -0.2454 -0.1891,2-1|H -0.3306 -0.6032 -1.2427,3-1|H -0.5156 -1.5645 0.2307,3-1|H 0.9741 0.0096 1.4806,4-1|H -1.348 1.2385 -0.0988,2-1|H -2.7819 -0.3008 -1.2818,5-1|H -3.5587 0.4034 0.1441,5-1|H -2.9244 -1.2415 0.2276,5-1',
  '2,2-dichloroethylamine|C2H5Cl2N|22180306|3d|10|9|Cl 1.9239 0.842 0.0585|Cl 0.5009 -1.6903 0.1374|N -2.0484 0.1023 -0.0891|C -0.7801 0.7307 0.2708,2-1|C 0.4038 0.0152 -0.3776,0-1,1-1,3-1|H -0.6811 0.7331 1.363,3-1|H -0.8083 1.7763 -0.0561,3-1|H 0.3242 0.028 -1.469,4-1|H -2.8081 0.5671 0.4064,2-1|H -2.0503 -0.8667 0.227,2-1',
  '2,2-dichloroethylurea|C3H6Cl2N2O|19368229|3d|14|13|Cl -3.0593 1.0086 0.0329|Cl -1.9547 -1.6629 0.4266|O 1.8125 1.2447 0.586|N 0.6942 -0.3839 -0.6415|N 2.846 -0.7413 0.0787|C -0.5507 0.3268 -0.8215,3-1|C -1.5661 0.0701 0.2873,0-1,1-1,5-1|C 1.7781 0.1378 0.0515,2-2,3-1,4-1|H -0.3286 1.3988 -0.8832,5-1|H -0.9517 0.0181 -1.794,5-1|H -1.1559 0.377 1.2542,6-1|H 0.7739 -1.3177 -1.0322,3-1|H 2.7993 -1.6507 -0.3683,4-1|H 3.7121 -0.5011 0.5491,4-1',
  '2,2-dichloromalonaldehyde|C3H2Cl2O2|12632821|3d|9|8|Cl 1.5158 0.0303 -1.4599|Cl 1.5152 -0.0296 1.4603|O -1.4971 -1.3586 -0.0171|O -1.498 1.3579 0.0168|C 0.5083 1.0E-4 0,0-1,1-1|C -0.2718 -1.2868 -0.0161,2-2,4-1|C -0.2725 1.2868 0.016,3-2,4-1|H 0.3288 -2.2148 -0.0296,5-1|H 0.3276 2.215 0.0297,6-1',
  '2,2-dichloromalononitrile|C3Cl2N2|25660|3d|7|6|Cl -1.0E-4 -1.3686 -1.4552|Cl 0 -1.3691 1.4548|N -2.2008 1.0868 2.0E-4|N 2.2009 1.0867 1.0E-4|C 0 -0.3429 0,0-1,1-1|C -1.228 0.4535 1.0E-4,2-3,4-1|C 1.228 0.4535 1.0E-4,3-3,4-1',
  '2,2-dichloroperacetic acid|C2H2Cl2O3|22620638|3d|9|8|Cl 1.5812 1.5494 0.5869|Cl 2.1447 -1.1298 -0.4138|O -1.3013 0.544 -0.5753|O -0.5311 -1.0737 0.8784|O -2.578 0.0769 -0.0601,2-1|C 1.0182 0.2368 -0.456,0-1,1-1|C -0.3337 -0.2037 0.0399,2-1,3-2,5-1|H 0.9592 0.5875 -1.4903,5-1|H -2.6922 0.7928 0.5882,4-1',
  '2,2-dichloropropan-1-ol|C3H6Cl2O|18314644|3d|12|11|Cl 0.4995 1.4555 0.9657|Cl 0.4944 -1.4568 0.9647|O -2.0411 8.0E-4 0.0368|C 0.3945 -1.0E-4 -0.0778,0-1,1-1|C -0.9285 0.0025 -0.8502,2-1,3-1|C 1.5812 -0.0018 -1.0391,3-1|H -1.0053 0.8898 -1.4891,4-1|H -1.0062 -0.882 -1.4929,4-1|H 2.5373 -0.0036 -0.5028,5-1|H 1.564 -0.8847 -1.6887,5-1|H 1.5668 0.8815 -1.6882,5-1|H -2.8436 0.0024 -0.5123,2-1',
  '2,2-dichloropropane-1,3-diol|C3H6Cl2O2|4197764|3d|13|12|Cl 1.0E-4 1.4607 -1.0243|Cl 0 -1.4551 -1.0294|O 2.44 -0.0028 0.1117|O -2.4401 -0.0027 0.1116|C 0 0.0011 0.0243,0-1,1-1|C 1.2574 -6.0E-4 0.9031,2-1,4-1|C -1.2575 -6.0E-4 0.903,3-1,4-1|H 1.2896 0.8862 1.5458,5-1|H 1.2862 -0.8797 1.557,5-1|H -1.2829 0.8853 1.548,6-1|H -1.2804 -0.8865 1.5481,6-1|H 2.3969 -0.7801 -0.471,2-1|H -3.1941 -0.0037 0.7255,3-1',
  '2,2-dichloropropane|C3H6Cl2|11660|3d|11|10|Cl -1.4545 0.9715 7.0E-4|Cl 1.4549 0.9709 -2.0E-4|C 0 -0.0736 0,0-1,1-1|C 3.0E-4 -0.9347 1.2592,2-1|C -7.0E-4 -0.9341 -1.2596,2-1|H 8.0E-4 -0.3221 2.1683,3-1|H -0.8828 -1.583 1.2966,3-1|H 0.8832 -1.5834 1.2959,3-1|H 0.8821 -1.5827 -1.2973,4-1|H -9.0E-4 -0.321 -2.1685,4-1|H -0.884 -1.5823 -1.2966,4-1',
  '2,2-dichloropropionaldehyde|C3H4Cl2O|10975496|3d|10|9|Cl -0.2999 1.5266 -0.8738|Cl -0.9494 -1.3145 -0.9742|O 2.0294 -0.0771 -0.0124|C -0.4014 0.0209 0.067,0-1,1-1|C -1.357 0.2024 1.2373,3-1|C 0.9783 -0.3584 0.5561,2-2,3-1|H -1.4343 -0.7125 1.8369,4-1|H -2.3658 0.4659 0.8995,4-1|H -1.0101 0.9941 1.9119,4-1|H 1.004 -0.9937 1.4597,5-1',
  '2,2-dichloropropionamide|C3H5Cl2NO|12432543|3d|12|11|Cl -1.0541 -1.0827 1.3164|Cl -1.3668 1.5386 0.1054|O 1.4764 1.2179 0.1508|N 1.6571 -1.042 -0.1144|C -0.5833 -0.0637 -0.0741,0-1,1-1|C -1.0605 -0.6941 -1.3778,4-1|C 0.9312 0.126 -0.0062,2-2,3-1,4-1|H -0.738 -0.1002 -2.2412,5-1|H -0.6526 -1.7015 -1.5166,5-1|H -2.1531 -0.7753 -1.4128,5-1|H 1.2154 -1.9501 -0.2137,3-1|H 2.671 -1.0304 -0.0789,3-1',
  '2,2-dichloropropionamidine|C3H6Cl2N2|35612|3d|13|12|Cl -1.1519 0.7881 -1.4613|Cl -1.152 0.7904 1.4601|N 1.5756 1.1806 -3.0E-4|N 1.595 -1.1594 4.0E-4|C -0.5951 -0.0851 2.0E-4,0-1,1-1|C -1.2086 -1.4803 0.0010,4-1|C 0.937 -0.0343 -1.0E-4,2-1,3-2,4-1|H -2.3041 -1.4431 0.0010,5-1|H -0.8953 -2.0522 0.8824,5-1|H -0.8952 -2.0533 -0.8796,5-1|H 2.5878 1.2447 -2.0E-4,2-1|H 1.0563 2.0521 -4.0E-4,2-1|H 2.5997 -0.952 4.0E-4,3-1',
  '2,2-dichloropropionic acid amino ester|C3H5Cl2NO2|20306531|3d|13|12|Cl -1.9719 -1.1478 -0.6909|Cl -1.4269 0.5196 1.6287|O 1.3715 0.7099 -0.0972|O 0.8207 -1.5164 0.169|N 2.7401 0.2217 -0.0417,2-1|C -0.9342 0.161 -0.0491,0-1,1-1|C -1.1006 1.3955 -0.9272,5-1|C 0.5013 -0.3436 0.0084,2-1,3-2,5-1|H -2.1524 1.6956 -1.0034,6-1|H -0.5488 2.2572 -0.5336,6-1|H -0.7305 1.2117 -1.9428,6-1|H 2.7588 -0.4596 -0.7993,4-1|H 2.7539 -0.2863 0.8416,4-1',
  '2,2-dichloropropionic acid|C3H4Cl2O2|6418|3d|11|10|Cl -1.3439 -1.5608 -0.0541|Cl -1.1452 1.0525 -1.2932|O 1.5991 1.0617 0.0885|O 1.5114 -1.1812 -0.177|C -0.5798 0.0515 0.0716,0-1,1-1|C -0.9681 0.6907 1.3987,4-1|C 0.9265 -0.1144 -0.0346,2-1,3-2,4-1|H -0.5928 0.1033 2.245,5-1|H -2.0559 0.775 1.5039,5-1|H -0.5485 1.6983 1.5002,5-1|H 2.5703 0.9337 0.0372,2-1',
  '2,2-dichloropropionitrile|C3H3Cl2N|5058831|3d|9|8|Cl -1.0034 -1.4553 -0.761|Cl -1.0017 1.4559 -0.7615|N 2.2223 -2.0E-4 -0.0678|C -0.4004 -1.0E-4 0.0756,0-1,1-1|C -0.88 7.0E-4 1.5212,3-1|C 1.0632 -0.0010 -0.0064,2-3,3-1|H -0.5149 0.8815 2.0635,4-1|H -1.9745 0.0016 1.5839,4-1|H -0.5162 -0.8803 2.064,4-1',
  '2,2-dicyanoacetamide|C4H3N3O|437589|3d|11|10|O -1.3891 -0.0026 1.3045|N -2.2436 -0.0034 -0.8269|N 1.4473 2.1933 0.1497|N 1.4558 -2.1882 0.1494|C 0.1689 1.0E-4 -0.5499|C -1.2126 -0.0023 0.0873,0-2,1-1,4-1|C 0.8843 1.2259 -0.1571,2-3,4-1|C 0.889 -1.2229 -0.157,3-3,4-1|H 0.0678 -2.0E-4 -1.6422,4-1|H -2.0885 -0.0029 -1.8298,1-1|H -3.2104 -0.0048 -0.5188,1-1',
  '2,2-dicyanoacetamidine|C4H4N4|11159303|3d|12|11|N -2.2895 4.0E-4 -0.8114|N -1.3498 -4.0E-4 1.3484|N 1.4542 -2.1948 0.1417|N 1.4545 2.1946 0.1421|C 0.1745 1.0E-4 -0.5514|C -1.225 -2.0E-4 0.054,0-1,1-2,4-1|C 0.8907 -1.2266 -0.1617,2-3,4-1|C 0.8904 1.2269 -0.1616,3-3,4-1|H 0.0758 0 -1.6446,4-1|H -3.2437 0.0011 -0.4673,0-1|H -2.1647 0.0015 -1.8181,0-1|H -2.3487 -3.0E-4 1.5822,1-1',
  '2,2-dicyanoacetic acid|C4H2N2O2|14821657|3d|10|9|O 2.0229 0.91 -0.3634|O 0.2719 1.939 0.6451|N 0.8565 -2.4233 0.4134|N -2.6554 0.1481 0.056|C -0.1064 -0.1636 -0.5328|C 0.7115 1.0055 -0.0145,0-1,1-2,4-1|C 0.431 -1.4268 -0.0022,2-3,4-1|C -1.532 0.0111 -0.2016,3-3,4-1|H -0.0105 -0.1545 -1.6258,4-1|H 2.5466 1.6672 -0.0246,0-1',
  '2,2-difluorobutane|C4H8F2|520729|3d|14|13|F 0.4228 -0.8187 1.0895|F 0.4229 -0.8186 -1.0896|C 0.4172 -0.0095 0,0-1,1-1|C -0.8446 0.8419 0,2-1|C 1.6851 0.8184 1.0E-4,2-1|C -2.1033 -0.0134 0,3-1|H -0.8589 1.486 -0.8865,3-1|H -0.8589 1.4859 0.8865,3-1|H 1.7449 1.4493 0.8922,4-1|H 1.745 1.4494 -0.8919,4-1|H 2.5607 0.1611 1.0E-4,4-1|H -2.1448 -0.6529 -0.8874,5-1|H -2.1447 -0.6531 0.8873,5-1|H -2.9934 0.6237 1.0E-4,5-1',
  '2,2-difluoropropane|C3H6F2|67895|3d|11|10|F 0 -0.8188 -1.0885|F -2.0E-4 -0.8192 1.0883|C 0 -0.0086 0,0-1,1-1|C 1.2636 0.8232 2.0E-4,2-1|C -1.2634 0.8234 0,2-1|H 2.1419 0.1694 2.0E-4,3-1|H 1.3211 1.4546 -0.8917,3-1|H 1.3209 1.4544 0.8922,3-1|H -1.3208 1.4546 0.892,4-1|H -2.1418 0.1698 -2.0E-4,4-1|H -1.3205 1.4549 -0.8919,4-1',
  '2,2-dihydroperoxybutane|C4H10O4|75811|3d|18|17|O -0.0441 0.8903 0.8888|O -1.1615 -0.2807 -0.8982|O 0.0444 2.0613 0.028,0-1|O -2.3827 -0.2639 -0.105,1-1|C -0.0584 -0.2587 0.0277,0-1,1-1|C 1.2264 -0.3039 -0.8287,4-1|C -0.1515 -1.4977 0.926,4-1|C 2.5273 -0.3467 -0.0385,5-1|H 1.1871 -1.1754 -1.4957,5-1|H 1.2573 0.564 -1.4994,5-1|H 0.681 -1.5501 1.6347,6-1|H -1.0575 -1.4781 1.5422,6-1|H -0.1809 -2.4181 0.3334,6-1|H 3.3795 -0.2781 -0.7228,7-1|H 2.5976 0.4866 0.6668,7-1|H 2.6314 -1.2833 0.5164,7-1|H 0.9695 2.2716 0.2407,2-1|H -2.621 -1.1919 -0.271,3-1',
  '2,2-dihydroperoxypropane|C3H8O4|15908632|3d|15|14|O 0.8361 -0.3457 0.8757|O -0.8204 -0.3586 -0.8779|O 1.683 -1.173 0.0286,0-1|O -1.6777 -1.1762 -0.0319,1-1|C 4.0E-4 0.4253 3.0E-4,0-1,1-1|C -0.8964 1.3009 0.8798,4-1|C 0.8751 1.3273 -0.8745,4-1|H -1.4673 0.6965 1.5937,5-1|H -1.6159 1.8674 0.2792,5-1|H -0.3 1.9995 1.4774,5-1|H 0.2623 2.0144 -1.4686,6-1|H 1.5811 1.9074 -0.2708,6-1|H 1.4602 0.7398 -1.591,6-1|H 2.4959 -0.6577 0.1678,2-1|H -1.1227 -1.9737 -0.0709,3-1',
  '2,2-dihydroxy-3-keto-butyronitrile|C4H5NO3|18719614|3d|13|12|O -0.3125 -0.7201 -1.5911|O -0.2772 -1.7112 0.5101|O 1.9423 -0.2515 0.8821|N -2.2426 0.9976 0.561|C -0.2076 -0.4855 -0.1991,0-1,1-1|C 1.103 0.2388 0.1248,2-2,4-1|C 1.3386 1.5875 -0.5132,5-1|C -1.344 0.3444 0.2254,3-3,4-1|H 0.6626 2.33 -0.0835,6-1|H 1.1916 1.5211 -1.5939,6-1|H 2.3697 1.902 -0.3269,6-1|H -1.0718 -0.2367 -1.9574,0-1|H 0.5812 -2.1575 0.414,1-1',
  '2,2-dihydroxy-4-imino-butyraldehyde|C4H7NO3|19786298|3d|15|14|O -0.6323 0.2021 1.4499|O -0.1094 1.519 -0.4195|O -2.7513 -0.5371 -0.0991|N 3.0181 -0.0703 -0.3314|C -0.45 0.2242 0.0476,0-1,1-1|C 0.673 -0.7462 -0.3262,4-1|C -1.7143 -0.216 -0.6714,2-2,4-1|C 1.9662 -0.3757 0.35,3-2,5-1|H 0.4237 -1.7619 0.0036,5-1|H 0.8342 -0.7624 -1.4107,5-1|H -1.6549 -0.2325 -1.774,6-1|H 1.9977 -0.3831 1.4518,7-1|H -1.4866 0.6233 1.6442,0-1|H -0.909 2.0704 -0.3766,1-1|H 3.7892 0.1435 0.3109,3-1',
  '2,2-dihydroxy-N,N-dimethyl-acetamide|C4H9NO3|21924386|3d|17|16|O 1.3294 -1.3488 0.6816|O 2.3992 0.4777 -0.2892|O 0.1458 1.7199 0.187|N -1.2325 -0.1245 -0.0775|C 0.0109 0.5128 -0.0384,2-2,3-1|C 1.243 -0.3421 -0.3074,0-1,1-1,4-1|C -1.4551 -1.5447 -0.3383,3-1|C -2.4407 0.6495 0.1822,3-1|H 1.1661 -0.7906 -1.3029,5-1|H -2.3145 -1.6561 -1.0066,6-1|H -1.669 -2.0392 0.6135,6-1|H -0.5978 -2.0241 -0.8101,6-1|H -3.0807 0.6114 -0.7042,7-1|H -2.2174 1.6945 0.4109,7-1|H -2.9662 0.2058 1.0331,7-1|H 1.5075 -2.1908 0.2297,0-1|H 2.3439 1.0516 0.4936,1-1',
  '2,2-dihydroxyacetaldehyde|C2H4O3|69431|3d|9|8|O -1.4712 -0.836 -0.2825|O -0.636 1.3381 -0.0695|O 1.7959 0.057 -0.2529|C -0.5426 0.0028 0.374,0-1,1-1|C 0.8539 -0.5618 0.231,2-2,3-1|H -0.7864 -0.0061 1.4404,3-1|H 0.9899 -1.5884 0.6127,4-1|H -1.1299 -1.0137 -1.1754,0-1|H -0.1903 1.3944 -0.9317,1-1',
  '2,2-dihydroxyacetamide|C2H5NO3|20759778|3d|11|10|O 1.245 -1.1973 0.4383|O 1.4723 1.0428 -0.1802|O -1.1683 1.192 0.3566|N -1.5324 -0.9996 -0.2401|C 0.7232 -0.1449 -0.3478,0-1,1-1|C -0.7398 0.1069 -0.0268,2-2,3-1,4-1|H 0.7793 -0.4377 -1.4043,4-1|H -1.1519 -1.8833 -0.5634,3-1|H -2.5326 -0.9662 -0.073,3-1|H 1.5503 -1.8954 -0.1656,0-1|H 1.8846 1.257 -1.0342,1-1',
  '2,2-dihydroxyacetic acid ethyl ester|C4H8O4|11344009|3d|16|15|O -0.8683 0.2921 -0.1869|O 1.4827 1.5432 0.4711|O 2.683 -0.338 -0.2157|O 0.3056 -1.6279 0.3208|C -2.0978 -0.3804 0.104,0-1|C 1.4804 0.3887 -0.3472,1-1,2-1|C 0.2625 -0.4574 -0.035,0-1,3-2,5-1|C -3.2481 0.5798 -0.1112,4-1|H -2.2075 -1.2445 -0.5608,4-1|H -2.0899 -0.7211 1.1454,4-1|H 1.4082 0.694 -1.3972,5-1|H -4.2057 0.0973 0.1029,7-1|H -3.1425 1.4583 0.5339,7-1|H -3.2584 0.9435 -1.144,7-1|H 1.4092 2.3183 -0.1113,1-1|H 2.6419 -0.8272 0.6234,2-1',
  '2,2-dihydroxyacetic acid methyl ester|C3H6O4|18509355|3d|13|12|O -1.2205 0.6341 -0.2551|O 1.3209 1.3959 0.4424|O 2.1234 -0.714 -0.154|O -0.482 -1.4683 0.3421|C 1.1007 0.2398 -0.3435,1-1,2-1|C -0.2732 -0.3266 -0.0469,0-1,3-2,4-1|C -2.5694 0.2392 0.015,0-1|H 1.1032 0.5256 -1.4033,4-1|H -3.2211 1.0927 -0.19,6-1|H -2.6783 -0.0411 1.0671,6-1|H -2.8595 -0.5892 -0.6384,6-1|H 1.4486 2.1454 -0.1635,1-1|H 2.5943 -0.8189 -0.9981,2-1',
  '2,2-dihydroxyacetic acid|C2H4O4|2723641|3d|10|9|O 1.4682 1.0533 0.1484|O 1.2073 -1.1941 -0.4363|O -1.4614 -1.0159 0.2283|O -1.2063 1.1711 -0.3453|C 0.7244 -0.1286 0.3588,0-1,1-1|C -0.7322 0.1143 0.0461,2-1,3-2,4-1|H 0.7942 -0.3995 1.4195,4-1|H 1.9478 1.2524 0.9702,0-1|H 1.5665 -1.8698 0.1634,1-1|H -2.4092 -0.878 0.0164,2-1',
  '2,2-dihydroxyacetonitrile|C2H3NO2|19002383|3d|8|7|O 1.1498 1.1779 0.1651|O 1.183 -1.1633 0.1668|N -2.0168 -0.0089 0.1286|C 0.5615 -7.0E-4 -0.3696,0-1,1-1|C -0.8775 -0.0050 -0.0909,2-3,3-1|H 0.7096 0 -1.456,3-1|H 1.9229 1.3887 -0.3856,0-1|H 1.9614 -1.3529 -0.3843,1-1',
  '2,2-dihydroxybutyraldehyde|C4H8O3|22735108|3d|15|14|O 0.4133 1.7683 -0.5013|O 0.1349 0.4947 1.4328|O 1.6987 -1.2932 0.0422|C 0.059 0.4954 0.0223,0-1,1-1|C -1.3889 0.2193 -0.4014,3-1|C -1.9051 -1.1541 0.0101,4-1|C 0.988 -0.5304 -0.6047,2-2,3-1|H -1.4889 0.3266 -1.4892,4-1|H -2.0434 0.9814 0.0412,4-1|H -1.8462 -1.2925 1.094,5-1|H -2.9538 -1.2627 -0.2851,5-1|H -1.34 -1.957 -0.4726,5-1|H 0.9899 -0.5611 -1.7085,6-1|H 1.3763 1.8683 -0.4118,0-1|H 1.0744 0.4491 1.6785,1-1',
  '2,2-dihydroxybutyramide|C4H9NO3|22465138|3d|17|16|O -0.0788 1.766 0.7706|O -0.6451 0.8881 -1.3049|O 1.6052 -0.5092 -1.1164|N 1.4909 -0.7146 1.1657|C -0.2419 0.5753 0.026,0-1,1-1|C -1.3936 -0.2407 0.6363,4-1|C -1.7763 -1.5033 -0.1244,5-1|C 1.0396 -0.2615 -0.053,2-2,3-1,4-1|H -1.173 -0.5039 1.6782,5-1|H -2.287 0.3977 0.682,5-1|H -2.0834 -1.2761 -1.1499,6-1|H -2.6169 -1.9987 0.3724,6-1|H -0.9459 -2.2147 -0.1618,6-1|H -0.5888 1.708 1.5953,0-1|H 0.1331 1.2338 -1.7743,1-1|H 1.0326 -0.4793 2.0398,3-1|H 2.3278 -1.2845 1.2315,3-1',
  '2,2-dihydroxybutyric acid|C4H8O4|18546557|3d|16|15|O 0.6323 0.9467 -1.3237|O 0.0114 1.7201 0.7821|O -1.4169 -0.6554 1.1812|O -1.6174 -0.597 -1.0834|C 0.2394 0.568 -0.0156,0-1,1-1|C 1.3986 -0.2087 0.6272,4-1|C 1.7746 -1.4908 -0.1057,5-1|C -1.022 -0.2828 -0.0622,2-1,3-2,4-1|H 1.1687 -0.4513 1.6726,5-1|H 2.2881 0.4349 0.6557,5-1|H 2.0572 -1.2887 -1.1434,6-1|H 0.9496 -2.2094 -0.1055,6-1|H 2.6292 -1.9658 0.3871,6-1|H -0.1611 1.257 -1.792,0-1|H 0.6265 1.7339 1.5335,1-1|H -2.2297 -1.2043 1.158,2-1',
  '2,2-dihydroxyethenone|C2H2O3|22386251|3d|7|6|O 1.1459 -1.2015 -2.0E-4|O 1.1456 1.2017 -2.0E-4|O -1.9793 -1.0E-4 -2.0E-4|C 0.4909 0 5.0E-4,0-1,1-1|C -0.8031 -1.0E-4 1.0E-4,2-2,3-2|H 2.0975 -1.0012 -5.0E-4,0-1|H 2.0972 1.0015 -5.0E-4,1-1',
  '2,2-dihydroxyethyl(oxido)ammonium|C2H7NO3|22263343|3d|13|12|O -1.4692 -1.1667 0.3303|O -1.4659 1.1845 0.3204|O 2.5194 0.0287 0.0986|N 1.2108 -0.0293 0.4263,2-1|C 0.3388 -0.0231 -0.7758,3-1|C -1.1339 0.0059 -0.3997,0-1,1-1,4-1|H 0.6272 0.8744 -1.332,4-1|H 0.605 -0.9315 -1.3248,4-1|H -1.7149 0.0034 -1.3297,5-1|H 0.9745 -0.8744 0.9817,3-1|H 0.9238 0.7709 1.0221,3-1|H -2.4117 -1.3442 0.1711,0-1|H -2.4078 1.3638 0.1593,1-1',
  '2,2-dihydroxyethylcarbamic acid|C3H7NO4|19868761|3d|15|14|O 1.3474 1.3031 0.5666|O 2.2697 -0.8576 0.6473|O -2.4702 -0.6875 0.7014|O -1.6508 1.192 -0.27|N -0.4499 -0.8032 -0.3549|C 0.6904 -0.3379 -1.0998,4-1|C 1.7961 0.1878 -0.1917,0-1,1-1,5-1|C -1.5327 0.0033 0.0011,2-1,3-2,4-1|H 1.0508 -1.1892 -1.6864,5-1|H 0.3571 0.4522 -1.7812,5-1|H 2.6265 0.5184 -0.8269,6-1|H -0.4678 -1.7754 -0.0618,4-1|H 2.13 1.8401 0.7775,0-1|H 3.1928 -0.6497 0.8711,1-1|H -3.2306 -0.1205 0.9516,2-1',
  '2,2-dihydroxyethylurea|C3H8N2O3|22134501|3d|16|15|O 1.3454 1.2956 0.5796|O 2.2681 -0.8656 0.6419|O -1.6296 1.2012 -0.2733|N -0.4515 -0.8031 -0.3599|N -2.4898 -0.6896 0.7042|C 0.6888 -0.3313 -1.1008,3-1|C 1.7943 0.1868 -0.1882,0-1,1-1,5-1|C -1.5256 0.0059 -0.0035,2-2,3-1,4-1|H 1.0497 -1.1782 -1.6933,5-1|H 0.3572 0.4635 -1.7775,5-1|H 2.6249 0.523 -0.8204,6-1|H -0.4663 -1.7766 -0.0718,3-1|H 2.1278 1.8311 0.7947,0-1|H 3.1909 -0.6593 0.8677,1-1|H -2.3865 -1.676 0.9171,4-1|H -3.3332 -0.2313 1.0324,4-1',
  '2,2-dihydroxypropionaldehyde|C3H6O3|19382907|3d|12|11|O 1.0923 0.6019 1.1073|O 0.2781 0.9809 -1.0503|O -2.0166 -0.0309 -0.0417|C 0.4092 0.041 -2.0E-4,0-1,1-1|C 1.2001 -1.1758 -0.4696,3-1|C -0.9631 -0.4171 0.4545,2-2,3-1|H 2.2062 -0.881 -0.7896,4-1|H 0.7137 -1.6629 -1.3219,4-1|H 1.3175 -1.9121 0.3332,4-1|H -0.9709 -1.1447 1.2853,5-1|H 0.4867 1.2228 1.5467,0-1|H 0.7817 0.6735 -1.8222,1-1',
  '2,2-dihydroxypropionamide|C3H7NO3|18678952|3d|14|13|O 1.0104 0.6263 -1.2421|O 1.1637 -1.3205 0.029|O -1.5258 -1.1348 0.0627|N -1.5203 1.1593 0.0036|C 0.6192 -0.0115 -0.0367,0-1,1-1|C 1.1595 0.7549 1.1705,4-1|C -0.9066 -0.0737 0.0131,2-2,3-1,4-1|H 2.2562 0.7507 1.1718,5-1|H 0.8513 1.8057 1.1671,5-1|H 0.8294 0.3001 2.1113,5-1|H 1.5515 1.4052 -1.0316,0-1|H 1.7827 -1.39 0.7741,1-1|H -1.0008 2.0277 -0.0701,3-1|H -2.5313 1.2373 0.04,3-1',
  '2,2-dihydroxypropionic acid methyl ester|C4H8O4|18362098|3d|16|15|O -1.8648 -1.0027 -0.0553|O -1.1975 0.817 1.2399|O 1.3215 0.6814 0.0226|O 0.7904 -1.5608 -0.0525|C -0.9788 0.1012 0.0363,0-1,1-1|C -1.2486 0.9924 -1.1746,4-1|C 0.4641 -0.3812 -0.0027,2-1,3-2,4-1|C 2.7138 0.3526 -0.0135,2-1|H -2.2956 1.3184 -1.1909,5-1|H -0.6358 1.9004 -1.1583,5-1|H -1.0558 0.461 -2.1134,5-1|H -2.4901 -0.8706 -0.7867,0-1|H -1.5 1.7157 1.0279,1-1|H 3.284 1.2851 0.0118,7-1|H 2.9531 -0.1803 -0.9387,7-1|H 2.984 -0.2481 0.8603,7-1',
  '2,2-dihydroxypropionic acid|C3H6O4|160595|3d|13|12|O 1.1633 -1.3391 0.0075|O 0.9999 0.6334 -1.2257|O -1.4314 1.175 -0.0074|O -1.5805 -1.0923 0.0639|C 0.6148 -0.0349 -0.0332,0-1,1-1|C 1.137 0.7331 1.1797,4-1|C -0.9031 -0.0751 0.0151,2-1,3-2,4-1|H 2.2334 0.7362 1.1864,5-1|H 0.8096 0.265 2.1148,5-1|H 0.8112 1.7789 1.179,5-1|H 0.6571 -1.8921 -0.6116,0-1|H 1.5674 1.3897 -1.0024,1-1|H -2.4117 1.1585 0.0221,2-1',
  '2,2-dihydroxysuccinamide|C4H8N2O4|18938475|3d|18|17|O 0.3225 -0.7117 1.468|O 0.3418 -1.4696 -0.7479|O 2.701 -0.2102 -0.8876|O -2.3128 -0.914 0.36|N 2.1186 1.3915 0.6493|N -2.9427 1.1251 -0.4908|C 0.4905 -0.347 0.1088,0-1,1-1|C -0.585 0.6842 -0.2638,6-1|C 1.8797 0.2642 -0.1054,2-2,4-1,6-1|C -2.0135 0.1876 -0.0907,3-2,5-1,7-1|H -0.5 1.5865 0.3546,7-1|H -0.4653 0.9901 -1.3117,7-1|H -0.2593 -0.0713 1.9097,0-1|H -0.2592 -1.2512 -1.479,1-1|H 1.451 1.7516 1.323,4-1|H 3.0033 1.8836 0.5818,4-1|H -2.6749 2.0326 -0.8582,5-1|H -3.9371 0.9329 -0.4299,5-1',
  '2,2-dimethoxyacetaldehyde|C4H8O3|162650|3d|15|14|O 0.7571 1.0469 -0.3557|O -1.3386 -0.0022 -0.0658|O -0.0567 -2.2057 -0.2657|C 0.0021 0.123 0.4102,0-1,1-1|C 0.5579 -1.2723 0.2403,2-2,3-1|C 2.1262 1.083 0.0255,0-1|C -2.048 1.2274 0.0112,1-1|H -8.0E-4 0.387 1.4741,3-1|H 1.5653 -1.4445 0.6548,4-1|H 2.6678 0.2247 -0.3818,5-1|H 2.2378 1.1331 1.1132,5-1|H 2.57 1.9853 -0.4054,5-1|H -1.6136 1.9693 -0.6651,6-1|H -2.0515 1.6067 1.0376,6-1|H -3.0815 1.0456 -0.2961,6-1',
  '2,2-dimethoxyacetamide|C4H9NO3|2301641|3d|17|16|O -0.5031 -1.3018 -0.262|O -1.2681 0.9237 -0.1272|O 1.3509 0.7293 -1.2169|N 1.83 0.8272 1.0301|C -0.324 -0.0354 0.3562,0-1,1-1|C 1.0193 0.5464 -0.0485,2-2,3-1,4-1|C 0.503 -2.2363 0.1063,0-1|C -2.6079 0.5469 0.1621,1-1|H -0.42 -0.125 1.4448,4-1|H 1.4624 -1.99 -0.3572,6-1|H 0.1987 -3.2208 -0.2606,6-1|H 0.6066 -2.2924 1.1945,6-1|H -2.88 -0.3658 -0.376,7-1|H -3.2687 1.3519 -0.171,7-1|H -2.7456 0.4072 1.2387,7-1|H 2.7577 1.2152 0.895,3-1|H 1.5431 0.6638 1.9897,3-1',
  '2,2-dimethoxyacetic acid amino ester|C4H9NO4|17887825|3d|18|17|O -0.8515 1.3446 0.4174|O -1.552 -0.8423 -0.2543|O 1.7278 0.2483 0.6863|O 1.0017 -1.1795 -0.9884|N 3.0562 -0.0845 0.1972,2-1|C -0.5994 -0.0544 0.4563,0-1,1-1|C 0.7886 -0.4077 -0.0616,2-1,3-2,5-1|C -0.7771 1.915 -0.8831,0-1|C -2.7944 -0.9395 0.4301,1-1|H -0.6128 -0.3663 1.5087,5-1|H 0.2434 1.8721 -1.2739,7-1|H -1.0679 2.9665 -0.8087,7-1|H -1.467 1.4151 -1.5692,7-1|H -3.4782 -1.5329 -0.1827,8-1|H -3.2313 0.0524 0.5795,8-1|H -2.6635 -1.4435 1.3924,8-1|H 2.9997 0.1834 -0.7844,4-1|H 3.0591 -1.1022 0.2484,4-1',
  '2,2-dimethoxyacetic acid|C4H8O4|12550976|3d|16|15|O -1.0954 0.9855 -0.1476|O -0.5584 -1.2814 0.4038|O 2.1264 -0.359 0.7119|O 1.4949 1.173 -0.8427|C -0.2098 0.0918 0.5228,0-1,1-1|C 1.2029 0.3717 0.0349,2-1,3-2,4-1|C -2.4501 0.8017 0.2429,0-1|C -0.5105 -1.7833 -0.9259,1-1|H -0.2276 0.3502 1.5887,4-1|H -2.5568 0.9119 1.3264,6-1|H -2.8251 -0.1747 -0.0757,6-1|H -3.0522 1.5736 -0.2443,6-1|H -0.9037 -2.8037 -0.9166,7-1|H 0.5198 -1.8216 -1.2908,7-1|H -1.1264 -1.1836 -1.6021,7-1|H 3.0386 -0.1698 0.4049,2-1',
  '2,2-dimethoxyacetohydrazide|C4H10N2O3|638656|3d|19|18|O -1.3644 -1.1646 0.1263|O -1.2283 1.1888 0.1496|O 0.9514 -0.2156 1.4546|N 1.7053 -0.3053 -0.7426|N 3.0262 -0.4555 -0.3741,3-1|C -0.6534 -0.0144 -0.3396,0-1,1-1|C 0.7403 -0.1934 0.2437,2-2,3-1,5-1|C -2.7128 -1.1775 -0.3238,0-1|C -0.4642 2.3375 -0.194,1-1|H -0.6432 -0.0129 -1.4362,5-1|H 1.488 -0.2768 -1.7337,3-1|H -3.2747 -0.3438 0.1074,7-1|H -3.1749 -2.1111 0.0082,7-1|H -2.7552 -1.1379 -1.4166,7-1|H 0.4654 2.3822 0.3805,8-1|H -1.0549 3.2228 0.0582,8-1|H -0.2522 2.3605 -1.2675,8-1|H 3.3666 -1.3005 -0.8312,4-1|H 3.5401 0.3179 -0.7939,4-1',
  '2,2-dimethoxyacetonitrile|C4H7NO2|11194298|3d|14|13|O -0.1821 1.2103 0.3281|O -1.2221 -0.898 0.1471|N 2.1174 -1.2684 0.1123|C -0.172 -0.0545 -0.3414,0-1,1-1|C 0.8615 2.0729 -0.1071,0-1|C -2.51 -0.3289 -0.0523,1-1|C 1.1072 -0.7334 -0.0868,2-3,3-1|H -0.3154 0.0978 -1.4183,3-1|H 0.8834 2.1453 -1.1991,4-1|H 1.8327 1.7474 0.2763,4-1|H 0.6632 3.0697 0.2974,4-1|H -2.6738 -0.1058 -1.111,5-1|H -2.6325 0.5764 0.5492,5-1|H -3.2587 -1.058 0.2691,5-1',
  '2,2-dimethoxyethanol|C4H10O3|542381|3d|17|16|O -2.0E-4 1.0265 0.6092|O 1.1842 -0.7785 -0.438|O -2.3777 -0.4755 0.2791|C 0.0248 -0.372 0.3014,0-1,1-1|C -1.2178 -0.8028 -0.4764,2-1,3-1|C -0.0086 1.887 -0.5217,0-1|C 2.3952 -0.4846 0.2464,1-1|H 0.0254 -0.8959 1.2651,3-1|H -1.2809 -0.3155 -1.4541,4-1|H -1.1999 -1.8842 -0.6506,4-1|H 0.1789 2.9058 -0.1708,5-1|H -0.9881 1.8778 -1.0069,5-1|H 0.7733 1.6221 -1.2388,5-1|H 2.41 -0.9702 1.2269,6-1|H 2.5325 0.5946 0.3582,6-1|H 3.2259 -0.8763 -0.347,6-1|H -3.1466 -0.7711 -0.2376,2-1',
  '2,2-dimethoxyethene-1,1-diol|C4H8O4|21720026|3d|16|15|O 0.8154 -1.1226 0.4409|O 0.816 1.1221 -0.4406|O -1.9181 1.1057 -0.4343|O -1.9186 -1.1047 0.4344|C 0.1268 -1.0E-4 -1.0E-4,0-1,1-1|C -1.2157 4.0E-4 0,2-1,3-1,4-2|C 1.6463 -1.6497 -0.5912,0-1|C 1.6479 1.6489 0.5908,1-1|H 2.1016 -2.5723 -0.2194,6-1|H 2.4505 -0.9522 -0.8466,6-1|H 1.0567 -1.8933 -1.4818,6-1|H 2.1033 2.5713 0.2188,7-1|H 2.4521 0.9511 0.8456,7-1|H 1.0592 1.8927 1.4819,7-1|H -2.8628 0.8932 -0.3501,2-1|H -2.8633 -0.8916 0.3504,3-1',
  '2,2-dimethoxyethylamine|C4H11NO2|89728|3d|18|17|O -0.9964 0.919 0.6142|O -0.1945 -1.1054 -0.3928|N 2.4853 -0.2133 -0.0959|C 0.0975 0.0015 0.4689,0-1,1-1|C 1.3568 0.7114 -0.0438,2-1,3-1|C -1.4231 1.5353 -0.5929,0-1|C -1.3256 -1.8485 0.0424,1-1|H 0.303 -0.394 1.4718,3-1|H 1.199 1.0889 -1.0592,4-1|H 1.5943 1.5713 0.5919,4-1|H 2.6816 -0.5664 0.8398,2-1|H 3.3205 0.2902 -0.3921,2-1|H -2.374 2.0386 -0.3963,5-1|H -1.5808 0.8033 -1.3899,5-1|H -0.7046 2.295 -0.9119,5-1|H -1.1747 -2.2167 1.0617,6-1|H -1.4443 -2.7085 -0.6224,6-1|H -2.2375 -1.2472 -0.01,6-1',
  '2,2-dinitroacetonitrile|C2HN3O4|416179|3d|10|9|O 1.7361 -1.5033 0.6294|O 1.0791 1.9379 0.6277|O 0.8259 -1.1192 -1.3375|O -0.4791 1.7371 -0.9137|N 0.8956 -0.9732 -0.1092,0-1,2-2|N 0.1815 1.3148 0.0455,1-1,3-2|N -2.6088 -0.8257 0.1683|C -0.1207 -0.0746 0.5532,4-1,5-1|C -1.5096 -0.4937 0.3363,6-3,7-1|H 0.109 -0.0637 1.6253,7-1',
  '2,2-dinitrobut-3-enenitrile|C4H3N3O4|20326683|3d|14|13|O -1.1339 1.9618 -0.4674|O 0.1504 -2.3645 0.0647|O -1.8439 0.7021 1.1856|O -1.5069 -1.3495 -0.9565|N -1.0487 0.9706 0.2715,0-1,2-2|N -0.4589 -1.3461 -0.2926,1-1,3-2|N 1.7284 0.7918 -1.9098|C 0.1429 0.0244 0.0525,4-1,5-1|C 0.8275 -0.0581 1.4042,7-1|C 1.0339 0.4562 -1.0422,6-3,7-1|C 2.1091 0.2113 1.69,8-2|H 0.222 -0.4069 2.2419,8-1|H 2.4743 0.0937 2.7051,10-1|H 2.8183 0.5498 0.9445,10-1',
  '2,2-dinitrobutane|C4H8N2O4|226084|3d|18|17|O 2.1518 0.6394 0.3426|O -0.9769 1.9425 0.4915|O 1.8415 -1.268 -0.6973|O -0.5406 1.2022 -1.5287|N 1.4346 -0.2913 -0.0543,0-1,2-2|N -0.5704 1.0765 -0.2972,1-1,3-2|C -0.0568 -0.2323 0.3044,4-1,5-1|C -0.8186 -1.408 -0.3432,6-1|C -0.1482 -0.219 1.8327,6-1|C -2.3163 -1.4421 -0.0505,7-1|H -0.3939 -2.3581 0.0083,7-1|H -0.6876 -1.404 -1.4337,7-1|H -1.1806 -0.1034 2.1803,8-1|H 0.4296 0.5977 2.2826,8-1|H 0.2389 -1.1549 2.2528,8-1|H -2.5138 -1.5755 1.017,9-1|H -2.8157 -0.5286 -0.3862,9-1|H -2.7773 -2.2848 -0.5763,9-1',
  '2,2-dinitroethenylideneamine|C2HN3O4|6093704|3d|10|9|O -2.2694 0.0663 -0.3868|O 2.2682 0.0386 0.3917|O -1.162 1.6454 0.6615|O 1.1845 1.6298 -0.6635|N -1.2325 0.5509 0.0856,0-1,2-2|N 1.2391 0.5353 -0.0856,1-1,3-2|N -0.0163 -2.7047 -1.0E-4|C -0.0017 -0.2293 -0.0019,4-1,5-1|C -0.01 -1.5322 -9.0E-4,6-2,7-2|H -0.9702 -3.0767 0.068,6-1',
  '2,2-dinitropropane|C3H6N2O4|136385|3d|15|14|O -2.0976 0.3001 -0.682|O 1.2103 1.1919 -1.0627|O -1.2377 1.0369 1.1988|O 2.1115 0.2237 0.6894|N -1.2124 0.3251 0.1859,0-1,2-2|N 1.209 0.3546 -0.1505,1-1,3-2|C 0.0028 -0.5724 -0.0299,4-1,5-1|C -0.1091 -1.365 -1.332,6-1|C 0.1231 -1.4948 1.183,6-1|H -0.2309 -0.7194 -2.2101,7-1|H 0.7904 -1.9695 -1.5,7-1|H -0.9645 -2.0507 -1.3082,7-1|H 0.9812 -2.1706 1.0855,8-1|H 0.2464 -0.943 2.1227,8-1|H -0.773 -2.1178 1.2906,8-1',
  '2,2-diphosphinopropionic acid|C3H8O2P2|22022482|3d|15|14|P -1.5635 1.5881 -0.1496|P -1.2754 -1.3273 -1.1661|O 1.671 -1.0169 0.0601|O 1.5346 1.2124 -0.3075|C -0.533 -0.0361 0.1016,0-1,1-1|C -0.8155 -0.5687 1.5192,4-1|C 0.9819 0.1484 -0.0578,2-1,3-2,4-1|H -1.8875 -0.7008 1.7116,5-1|H -0.4291 0.1212 2.28,5-1|H -0.3325 -1.5376 1.6953,5-1|H -1.3989 1.6527 -1.5534,0-1|H -2.83 0.9585 -0.1921,0-1|H -0.6853 -2.4741 -0.5835,1-1|H -2.5292 -1.4727 -0.5263,1-1|H 2.6351 -0.8855 -0.0646,2-1',
  '2,2-diureidoacetic acid|C4H8N4O4|203|3d|20|19|O 0.9664 -2.0674 0.7559|O -1.0368 -2.1699 -0.2844|O -2.6114 0.3858 -1.2526|O 2.5897 0.3207 -1.3637|N -1.1676 0.5744 0.5609|N 1.226 0.5553 0.5067|N -3.3444 1.2904 0.7267|N 3.4232 1.2246 0.5758|C 0.0119 0.0038 -0.0612,4-1,5-1|C -0.0905 -1.5038 0.1224,0-1,1-2,8-1|C -2.3862 0.7182 -0.0902,2-2,4-1,6-1|C 2.4197 0.668 -0.1965,3-2,5-1,7-1|H 0.0032 0.2053 -1.1383,8-1|H -1.1027 0.8571 1.5337,4-1|H 1.2089 0.8417 1.4803,5-1|H 0.8658 -3.0392 0.8437,0-1|H -4.2869 1.4601 0.3916,6-1|H -3.1385 1.5583 1.6831,6-1|H 3.2623 1.5052 1.5373,7-1|H 4.3545 1.3707 0.2011,7-1',
  '2,3,3,3-tetrachloroprop-1-ene|C3H2Cl4|588742|3d|9|8|Cl -1.656 -1.4025 -4.0E-4|Cl -1.0237 1.0041 1.4625|Cl -1.0239 1.0054 -1.4617|Cl 1.9654 1.1036 2.0E-4|C -0.5974 0.0504 -2.0E-4,0-1,1-1,2-1|C 0.8816 -0.2736 -1.0E-4,3-1,4-1|C 1.4541 -1.4874 -3.0E-4,5-2|H 2.5341 -1.6032 -3.0E-4,6-1|H 0.8806 -2.4064 -5.0E-4,6-1',
  '2,3,3,3-tetrafluoroprop-1-ene|C3H2F4|2776731|3d|9|8|F 1.1084 -1.25 0.0032|F 1.1109 0.6272 -1.1024|F 1.1591 0.6459 1.0756|F -1.5014 -1.178 0.0069|C 0.617 0.015 0.0035,0-1,1-1,2-1|C -0.8695 0.0182 0.0056,3-1,4-1|C -1.6244 1.1217 0.0077,5-2|H -2.7062 1.0497 0.0097,6-1|H -1.1766 2.1093 0.0073,6-1',
  '2,3,3,4-tetrachlorobut-1-ene|C4H4Cl4|12430090|3d|12|11|Cl -0.4241 1.1877 -1.467|Cl -0.4232 1.188 1.4674|Cl -2.9707 -0.3186 -6.0E-4|Cl 2.5112 0.7971 -7.0E-4|C -0.2051 0.1538 3.0E-4,0-1,1-1|C -1.2936 -0.9434 7.0E-4,2-1,4-1|C 1.2213 -0.3864 0,3-1,4-1|C 1.5843 -1.6782 -1.0E-4,6-2|H -1.2081 -1.5832 0.8861,5-1|H -1.2074 -1.5844 -0.8836,5-1|H 2.6292 -1.9739 -5.0E-4,7-1|H 0.86 -2.4841 3.0E-4,7-1',
  '2,3,3,4-tetrafluorobut-1-ene|C4H4F4|21096881|3d|12|11|F -0.5466 0.1242 1.4604|F -0.5278 -1.5131 0.0275|F -2.4482 0.3063 -0.4096|F 1.6247 1.3789 0.0644|C -0.2427 -0.1898 0.1714,0-1,1-1|C -1.16 0.5976 -0.7421,2-1,4-1|C 1.1991 0.1042 -0.098,3-1,4-1|C 2.1015 -0.8084 -0.4741,6-2|H -1.0284 1.677 -0.6226,5-1|H -1.0217 0.3243 -1.7923,5-1|H 3.1331 -0.5208 -0.6456,7-1|H 1.8345 -1.8492 -0.618,7-1',
  '2,3,3-triaminobutan-1-ol|C4H13N3O|21099862|3d|21|20|O -2.8148 0.2911 0.1774|N 1.3122 1.4518 0.572|N 1.2402 0.1691 -1.4299|N -0.791 -1.6161 -0.0941|C 1.0114 0.1264 0.0169,1-1,2-1|C -0.4627 -0.2558 0.3633,3-1,4-1|C 2.0169 -0.8703 0.622,4-1|C -1.5122 0.7038 -0.2277,0-1,5-1|H -0.5877 -0.2588 1.4549,5-1|H 3.0535 -0.5433 0.4694,6-1|H 1.9327 -1.8665 0.1728,6-1|H 1.864 -0.9789 1.7024,6-1|H -1.3587 1.725 0.1347,7-1|H -1.4839 0.7115 -1.3226,7-1|H 2.2847 1.6902 0.3822,1-1|H 1.217 1.4319 1.5868,1-1|H 1.0574 -0.7486 -1.8343,2-1|H 2.2208 0.3738 -1.6174,2-1|H -1.7629 -1.8252 0.1317,3-1|H -0.2315 -2.2967 0.4174,3-1|H -3.4462 0.9209 -0.2104,0-1',
  '2,3,3-triaminobutyric acid|C4H11N3O2|21647056|3d|20|19|O -1.9215 1.2367 -0.5979|O -2.0844 -0.4561 0.8972|N 2.3176 -0.3085 -0.6373|N 1.1259 1.6543 -0.0524|N -0.2041 -1.8455 -0.5835|C 1.1239 0.1919 0.0587,2-1,3-1|C -0.1574 -0.3822 -0.6184,4-1,5-1|C 1.2733 -0.1849 1.5416,5-1|C -1.4733 0.0944 -0.0081,0-1,1-2,6-1|H -0.1707 -0.0937 -1.6791,6-1|H 2.1891 0.2339 1.9779,7-1|H 1.3147 -1.2712 1.6824,7-1|H 0.4325 0.1915 2.1355,7-1|H 2.4033 -1.315 -0.5022,2-1|H 3.1518 0.1016 -0.2189,2-1|H 1.9724 2.0276 0.3754,3-1|H 0.3479 2.0449 0.478,3-1|H 0.6224 -2.2261 -1.0419,4-1|H -1.0016 -2.1767 -1.126,4-1|H -2.7676 1.5415 -0.206,0-1',
  '2,3,3-triaminopropionic acid|C3H9N3O2|22326412|3d|17|16|O -1.6728 -1.1573 -0.7437|O -1.9777 0.3688 0.9146|N -0.0092 1.8964 -0.2818|N 1.2272 -1.6346 0.2306|N 2.4846 0.3589 -0.0534|C 0.0492 0.4411 -0.4509,2-1|C 1.1943 -0.1809 0.3745,3-1,4-1,5-1|C -1.2957 -0.0924 0.0101,0-1,1-2,5-1|H 0.1699 0.2296 -1.5212,5-1|H 1.0514 0.051 1.4367,6-1|H -0.7098 2.286 -0.9117,2-1|H 0.8822 2.3048 -0.5604,2-1|H 1.3844 -1.8749 -0.7471,3-1|H 2.0235 -2.0052 0.7472,3-1|H 3.2291 -0.0947 0.4742,4-1|H 2.6432 0.1217 -1.0318,4-1|H -2.5461 -1.5092 -0.4684,0-1',
  '2,3,3-trichloro-1,1,1,2-tetrafluoro-propane|C3HCl3F4|13717708|3d|11|10|Cl -0.045 2.1583 0.3872|Cl -1.4956 -1.9629 -0.0158|Cl -2.8764 0.5588 0.1691|F -0.3384 0.457 -1.5122|F 1.2686 -1.4709 -0.3429|F 1.5186 -0.2039 1.4129|F 2.2058 0.4757 -0.5445|C -0.1366 0.4464 -0.1637,0-1,3-1|C -1.3206 -0.2637 0.5147,1-1,2-1,7-1|C 1.2195 -0.1948 0.0953,4-1,5-1,6-1,7-1|H -1.1983 -0.2789 1.6022,8-1',
  '2,3,3-trichloro-1,1,1-trifluoro-2-methyl-propane|C4H4Cl3F3|299348|3d|14|13|Cl -0.0407 2.1415 -0.4811|Cl -1.5197 -1.9688 0.0831|Cl -2.8891 0.5487 -0.2737|F 1.2999 -1.4415 0.4326|F 1.4153 -0.3564 -1.4436|F 2.2516 0.5196 0.3675|C -0.1305 0.4587 0.1973,0-1|C 1.218 -0.2062 -0.1154,3-1,4-1,5-1,6-1|C -1.3125 -0.2831 -0.4863,1-1,2-1,6-1|C -0.2925 0.5874 1.7196,6-1|H -1.1459 -0.3449 -1.5665,8-1|H 0.5447 1.1406 2.1618,9-1|H -1.2097 1.1195 1.9931,9-1|H -0.3194 -0.393 2.2064,9-1',
  '2,3,3-trichloro-1,1,1-trifluoro-propane|C3H2Cl3F3|521136|3d|11|10|Cl 0.3838 1.8512 0.8625|Cl 1.4848 -1.3883 1.0745|Cl 2.8532 0.3992 -0.7708|F -1.4968 -0.9612 -1.1391|F -2.227 0.8095 -0.0991|F -1.2246 -0.777 1.0117|C 0.1372 0.5743 -0.3743,0-1|C -1.2168 -0.0827 -0.1489,3-1,4-1,5-1,6-1|C 1.3061 -0.425 -0.4164,1-1,2-1,6-1|H 0.0949 1.1048 -1.3324,6-1|H 1.146 -1.1403 -1.2288,8-1',
  '2,3,3-trichloro-1-fluoro-butane|C4H6Cl3F|21623869|3d|14|13|Cl 1.0651 1.8263 -0.0758|Cl -1.5591 -1.6665 -0.583|Cl -1.2751 0.0797 1.7191|F 2.7285 -0.5349 -0.117|C 0.4947 0.1488 -0.4168,0-1|C -1.0026 -0.0303 -0.0561,1-1,2-1,4-1|C 1.4552 -0.8176 0.2784,3-1,4-1|C -1.9067 0.9946 -0.7489,5-1|H 0.6245 0.0373 -1.4995,4-1|H 1.4302 -0.7285 1.3679,6-1|H 1.2549 -1.8577 0.0083,6-1|H -2.9672 0.7877 -0.5597,7-1|H -1.7576 0.9809 -1.8347,7-1|H -1.7186 2.0161 -0.4018,7-1',
  '2,3,3-trichlorobut-1-ene|C4H5Cl3|161994|3d|12|11|Cl 1.1315 0.8663 1.461|Cl 1.1316 0.8661 -1.4611|Cl -1.8248 1.2706 0|C 0.6198 -0.0586 0,0-1,1-1|C 1.4072 -1.3748 1.0E-4,3-1|C -0.8911 -0.2076 0,2-1,3-1|C -1.5743 -1.3621 0,5-2|H 1.1798 -1.9807 0.8854,4-1|H 2.4898 -1.1968 1.0E-4,4-1|H 1.1798 -1.9808 -0.8851,4-1|H -2.66 -1.3794 0,6-1|H -1.0796 -2.3264 0,6-1',
  '2,3,3-trichloroprop-1-ene|C3H3Cl3|37622|3d|9|8|Cl 1.5069 1.4621 0.071|Cl 1.5068 -1.4621 0.0723|Cl -1.1601 8.0E-4 1.5518|C 0.6806 -2.0E-4 -0.5184,0-1,1-1|C -0.7698 -1.0E-4 -0.1397,2-1,3-1|C -1.7644 -5.0E-4 -1.0369,4-2|H 0.8006 -8.0E-4 -1.6061,3-1|H -2.8067 -4.0E-4 -0.7348,5-1|H -1.5582 -0.0011 -2.1022,5-1',
  '2,3,3-trifluorobut-1-ene|C4H5F3|21096882|3d|12|11|F -1.0609 -0.4945 1.1945|F -1.1023 1.3091 -0.0169|F 1.4861 -1.2008 0.0685|C -0.617 0.0372 0.0221,0-1,1-1|C -1.2398 -0.7429 -1.1203,3-1|C 0.8776 0.0049 -0.021,2-1,3-1|C 1.6563 1.0871 -0.1269,5-2|H -2.3318 -0.7028 -1.0472,4-1|H -0.947 -1.7975 -1.0913,4-1|H -0.959 -0.3204 -2.0907,4-1|H 2.7359 0.9858 -0.1458,6-1|H 1.2393 2.0853 -0.1969,6-1',
  '2,3,3-trifluoroprop-1-ene|C3H3F3|19050220|3d|9|8|F 1.4621 1.001 -0.1631|F 1.2844 -1.0774 0.4524|F -1.516 -1.0306 -0.2|C 0.7405 -0.134 -0.3615,0-1,1-1|C -0.7074 0.0456 -0.0617,2-1,3-1|C -1.2637 1.1954 0.3338,4-2|H 0.885 -0.4525 -1.3973,3-1|H -2.3283 1.2491 0.5337,5-1|H -0.6767 2.0974 0.4651,5-1',
  '2,3,4,4-tetrafluorobut-1-ene|C4H4F4|21096884|3d|12|11|F -0.3638 -1.6103 -0.1865|F -1.1752 0.5216 1.3081|F -2.3652 0.1297 -0.4721|F 1.7346 1.3041 -0.5124|C -0.0714 -0.3384 -0.585,0-1|C -1.1553 0.5733 -0.0469,1-1,2-1,4-1|C 1.2903 0.0846 -0.1277,3-1,4-1|C 2.1059 -0.6644 0.6224,6-2|H -0.1031 -0.3419 -1.6791,4-1|H -1.0324 1.6147 -0.3586,5-1|H 3.0829 -0.2914 0.9097,7-1|H 1.8203 -1.6532 0.9629,7-1',
  '2,3,4-triamino-4-keto-butyric acid|C4H9N3O3|22352977|3d|19|18|O 2.4971 -0.9307 0.787|O -2.2195 0.5559 1.1087|O 2.5544 0.4408 -1.0175|N -0.4719 -1.8186 0.0082|N 0.4394 1.8415 0.0717|N -2.8531 -0.149 -0.9842|C -0.5243 -0.3972 -0.3456,3-1|C 0.5589 0.4138 0.3922,4-1,6-1|C -1.9363 0.0476 0.026,1-2,5-1,6-1|C 1.9554 -0.0040 -0.0465,0-1,2-2,7-1|H -0.3826 -0.3016 -1.4299,6-1|H 0.4749 0.3036 1.4803,7-1|H 0.4465 -2.1969 -0.2199,3-1|H -1.1386 -2.3377 -0.5626,3-1|H 1.131 2.3685 0.6045,4-1|H -0.4696 2.1884 0.375,4-1|H -2.6021 -0.5694 -1.8732,5-1|H -3.8253 0.1152 -0.8641,5-1|H 3.4007 -1.1899 0.5071,0-1',
  '2,3,4-trichloro-3,4,4-trifluoro-but-1-ene|C4H2Cl3F3|2776860|3d|12|11|Cl -0.1193 -1.741 1.3105|Cl 1.2609 1.4336 -1.3464|Cl -1.8255 1.1666 1.2552|F 0.0319 -1.3382 -1.1993|F 2.2422 -0.4739 0.0433|F 1.1441 1.0142 1.1827|C -0.1135 -0.5817 -0.0663,0-1,3-1|C 1.1301 0.3096 0.0235,1-1,4-1,5-1,6-1|C -1.4363 0.1496 -0.0974,2-1,6-1|C -2.3147 0.0612 -1.1057,8-2|H -3.2544 0.6041 -1.0934,9-1|H -2.1169 -0.5582 -1.9739,9-1',
  '2,3,4-trichlorobut-1-ene|C4H5Cl3|17073|3d|12|11|Cl 0.4081 -2.2587 0.177|Cl -2.2896 1.1509 0.0088|Cl 1.3708 0.533 -1.5116|C -0.2261 -0.6007 0.4541,0-1|C -1.53 -0.4266 -0.329,1-1,3-1|C 0.8534 0.4042 0.1392,2-1,3-1|C 1.4134 1.1979 1.0615,5-2|H -0.4608 -0.5672 1.5249,3-1|H -2.2579 -1.1932 -0.0432,4-1|H -1.3808 -0.4958 -1.4112,4-1|H 2.1855 1.9159 0.8047,6-1|H 1.1106 1.1479 2.1022,6-1',
  '2,3,4-trifluorobut-1-ene|C4H5F3|21096885|3d|12|11|F 0.7497 -1.5632 -0.29|F 1.6362 0.67 0.9861|F -1.5372 1.2226 -0.4182|C 0.3298 -0.329 -0.6913,0-1|C 1.4287 0.6644 -0.3588,1-1,3-1|C -0.9753 0.0449 -0.0578,2-1,3-1|C -1.632 -0.7097 0.8301,5-2|H 0.1941 -0.3756 -1.7767,3-1|H 2.3707 0.3683 -0.829,4-1|H 1.1761 1.6824 -0.67,4-1|H -2.5772 -0.3737 1.2422,6-1|H -1.2455 -1.6666 1.162,6-1',
  '2,3,4-trihydroxybut-1-en-1-one|C4H6O4|21619586|3d|14|13|O -1.1277 -1.7559 0.5993|O -1.5795 1.8166 -0.0712|O 0.4837 -0.6396 -1.5584|O 2.7088 0.5712 0.5585|C -0.7532 -0.3799 0.561,0-1|C -1.9046 0.4348 -0.027,1-1,4-1|C 0.509 -0.2354 -0.2416,2-1,4-1|C 1.6634 0.1882 0.1794,3-2,6-2|H -0.5633 -0.0527 1.5908,4-1|H -2.8055 0.3069 0.5837,5-1|H -2.1534 0.0952 -1.0393,5-1|H -1.9277 -1.8267 1.1476,0-1|H -2.3484 2.2791 -0.446,1-1|H 1.3619 -0.5019 -1.9545,2-1',
  '2,3,4-trihydroxybutyraldehyde|C4H8O4|101561|3d|16|15|O 1.1666 -1.5839 -0.0981|O -1.2112 0.7521 1.3826|O 2.6544 0.7731 -0.396|O -2.2865 0.4355 -1.0512|C 0.7413 -0.3585 0.5039,0-1|C -0.7801 -0.3935 0.6632,1-1,4-1|C 1.2314 0.8117 -0.3429,2-1,4-1|C -1.516 -0.4365 -0.6614,3-2,5-1|H 1.2176 -0.3013 1.4903,4-1|H -1.0789 -1.2867 1.2238,5-1|H 0.9241 1.7776 0.0688,6-1|H 0.8769 0.7362 -1.3753,6-1|H -1.3269 -1.3317 -1.2786,7-1|H 0.8839 -2.31 0.4838,0-1|H -2.1563 0.6358 1.5802,1-1|H 2.9842 0.8763 0.513,2-1',
  '2,3,4-trihydroxybutyramide|C4H9NO4|255930|3d|18|17|O -0.7571 -0.428 -1.3457|O 0.3508 1.7671 0.1039|O -3.222 -0.4501 0.0016|O 2.5239 0.3855 -0.607|N 1.9086 -1.4738 0.5947|C -0.8091 -0.3533 0.0817,0-1|C 0.411 0.4313 0.5793,1-1,5-1|C -2.1226 0.3192 0.4794,2-1,5-1|C 1.7165 -0.1979 0.1121,3-2,4-1,6-1|H -0.8059 -1.3846 0.4517,5-1|H 0.4189 0.4691 1.6743,6-1|H -2.211 0.4178 1.5657,7-1|H -2.2164 1.3109 0.0265,7-1|H -0.0094 -1.0004 -1.5868,0-1|H 0.2608 1.735 -0.8641,1-1|H -3.1628 -1.3298 0.4119,2-1|H 1.248 -1.9292 1.2159,4-1|H 2.7432 -1.9994 0.3566,4-1',
  '2,3,4-triketobutyronitrile|C4HNO3|22620667|3d|9|8|O -1.4002 1.3316 0.8607|O 0.7412 1.5112 -1.0173|O -1.2605 -1.766 -0.5865|N 2.4345 -0.9802 0.5369|C -0.8894 0.4098 0.2416,0-2|C 0.5154 0.5902 -0.2466,1-2,4-1|C -1.7197 -0.8174 0.0239,2-2,4-1|C 1.5787 -0.2792 0.1874,3-3,5-1|H -2.7348 -0.7788 0.4492,6-1',
  '2,3-diamino-2-(aminomethyl)propionic acid|C4H11N3O2|20150077|3d|20|19|O -2.118 0.2163 -0.5577|O -0.8052 -1.6097 -0.7946|N -0.6926 0.5032 1.8634|N 1.0367 1.4004 -1.3804|N 1.947 -1.1409 -0.2608|C 0.0111 0.2339 0.5971,2-1|C 0.3848 1.571 -0.0848,3-1,5-1|C 1.2272 -0.6719 0.9227,4-1,5-1|C -0.9909 -0.5022 -0.3048,0-1,1-2,5-1|H -0.5018 2.2012 -0.2276,6-1|H 1.0653 2.1325 0.567,6-1|H 1.9292 -0.1349 1.5725,7-1|H 0.895 -1.5606 1.4742,7-1|H -1.0124 -0.3702 2.2803,2-1|H -1.5236 1.0669 1.6887,2-1|H 1.2417 2.3163 -1.7779,3-1|H 0.3993 0.9449 -2.0318,3-1|H 2.7489 -1.6979 0.0318,4-1|H 2.3254 -0.3432 -0.7694,4-1|H -2.7325 -0.2658 -1.1511,0-1',
  '2,3-diamino-2-methyl-propan-1-ol|C4H12N2O|22320975|3d|19|18|O -1.6689 -1.3298 -0.0117|N -0.8075 1.248 -1.0072|N 1.8648 -1.1671 0.0977|C -0.0305 0.4846 -0.015,1-1|C 1.0068 -0.3747 -0.7801,2-1,3-1|C -1.017 -0.3675 0.8086,0-1,3-1|C 0.6525 1.5066 0.9077,3-1|H 1.6488 0.2699 -1.394,4-1|H 0.4983 -1.0576 -1.4716,4-1|H -0.4952 -0.9041 1.6089,5-1|H -1.7863 0.2588 1.2762,5-1|H -0.0783 2.1839 1.3664,6-1|H 1.3755 2.1216 0.3591,6-1|H 1.187 1.0146 1.7276,6-1|H -0.189 1.8677 -1.5295,1-1|H -1.4806 1.8507 -0.5347,1-1|H 2.4348 -0.5497 0.6737,2-1|H 2.519 -1.7054 -0.4689,2-1|H -2.2705 -1.8337 0.5625,0-1',
  '2,3-diamino-2-methyl-propionic acid|C4H10N2O2|15733227|3d|18|17|O 1.1042 -1.2743 -0.9046|O 1.8442 -0.1657 0.9251|N 0.0853 1.9023 0.3945|N -1.7472 -1.3871 0.4344|C -0.2511 0.5573 -0.0967,2-1|C -1.3852 -0.0135 0.7806,3-1,4-1|C -0.6589 0.6814 -1.5721,4-1|C 1.0088 -0.3003 0.0387,0-1,1-2,4-1|H -2.2813 0.6128 0.6932,5-1|H -1.0875 -0.0042 1.837,5-1|H 0.1659 1.0685 -2.1826,6-1|H -1.5109 1.3613 -1.692,6-1|H -0.9537 -0.2827 -2.0013,6-1|H 0.3092 1.8622 1.3886,2-1|H -0.7289 2.5113 0.3161,2-1|H -2.4766 -1.7126 1.0676,3-1|H -0.9489 -2.003 0.581,3-1|H 1.9093 -1.8217 -0.7842,0-1',
  '2,3-diamino-3-cyano-propionamide|C4H8N4O|22353007|3d|17|16|O 1.3157 1.2386 0.9367|N 0.4081 1.1379 -1.6724|N -0.7845 -1.9965 0.0464|N 2.1223 -0.8985 0.7154|N -2.3238 0.9319 0.9125|C 0.5067 -0.1162 -0.9189,1-1|C -0.8932 -0.686 -0.5983,2-1,5-1|C 1.3414 0.1702 0.3293,0-2,3-1,5-1|C -1.6927 0.2187 0.2493,4-3,6-1|H 1.0502 -0.8321 -1.5497,5-1|H -1.43 -0.8331 -1.5446,6-1|H -0.1311 0.9826 -2.5234,1-1|H 1.3374 1.4285 -1.9746,1-1|H -0.2359 -2.6228 -0.5418,2-1|H -1.7092 -2.4192 0.1242,2-1|H 2.126 -1.7802 0.2128,3-1|H 2.7219 -0.8374 1.5315,3-1',
  '2,3-diamino-3-cyano-propionic acid|C4H7N3O2|22353019|3d|16|15|O 2.0828 -0.8989 0.6738|O 1.2976 1.2102 0.9679|N 0.3744 1.1973 -1.6144|N -0.7364 -1.9926 0.0484|N -2.2927 0.9056 0.9226|C 0.506 -0.0944 -0.9367,2-1|C -0.8834 -0.698 -0.6251,3-1,5-1|C 1.3229 0.1714 0.3205,0-1,1-2,5-1|C -1.6713 0.1993 0.243,4-3,6-1|H 1.0772 -0.7633 -1.5922,5-1|H -1.425 -0.8584 -1.5654,6-1|H -0.1658 1.079 -2.4708,2-1|H 1.2946 1.5277 -1.9038,2-1|H -0.1777 -2.6167 -0.5325,3-1|H -1.65 -2.4358 0.1419,3-1|H 2.5979 -0.7272 1.4908,0-1',
  '2,3-diamino-3-hydroxy-acrylamide|C3H7N3O2|28330589|3d|15|14|O -1.044 1.5699 -0.3153|O 1.5745 1.0498 0.8321|N -0.0882 -1.8782 0.3405|N -2.4946 -0.2266 -0.0573|N 2.0888 -0.3444 -0.9134|C -0.0885 -0.5277 0.1167,2-1|C -1.2025 0.2118 -0.0693,0-1,3-1,5-2|C 1.2545 0.1454 0.066,1-2,4-1,5-1|H -0.9616 -2.3878 0.3788,2-1|H 0.79 -2.3663 0.4642,2-1|H -2.7023 -1.2026 0.1091,3-1|H -3.2415 0.4368 -0.2187,3-1|H 1.8111 -1.0932 -1.5401,4-1|H 3.0216 0.034 -1.0412,4-1|H -0.1092 1.8232 -0.3402,0-1',
  '2,3-diamino-3-hydroxy-acrylonitrile|C3H5N3O|28362209|3d|12|11|O 2.2152 -0.3356 2.0E-4|N 1.0162 1.6622 -2.0E-4|N -0.155 -1.8333 -3.0E-4|N -2.4957 0.5728 0|C 0.9803 0.297 0,0-1,1-1|C -0.128 -0.469 1.0E-4,2-1,4-2|C -1.4332 0.1058 1.0E-4,3-3,5-1|H 0.1584 2.1991 -5.0E-4,1-1|H 1.9083 2.1397 -3.0E-4,1-1|H -1.0359 -2.3328 -2.0E-4,2-1|H 0.7159 -2.3501 -6.0E-4,2-1|H 2.8841 0.3703 1.0E-4,0-1',
  '2,3-diamino-3-hydroxy-propionic acid|C3H8N2O3|22326235|3d|16|15|O 1.589 -0.5612 1.0855|O -1.5636 1.4195 -0.3196|O -1.6807 -0.3981 1.0313|N -0.1596 -1.7973 -0.7934|N 1.5914 1.4694 -0.1505|C -0.0053 -0.3432 -0.7462,3-1|C 1.3881 0.0233 -0.1988,0-1,4-1,5-1|C -1.1592 0.1876 0.0917,1-1,2-2,5-1|H -0.1202 0.0383 -1.7685,5-1|H 2.1538 -0.3995 -0.8599,6-1|H 0.5852 -2.2024 -1.3592,3-1|H -1.0326 -2.0347 -1.2635,3-1|H 1.4002 1.8723 -1.0672,4-1|H 0.9159 1.8877 0.4874,4-1|H 2.4167 -0.1888 1.4339,0-1|H -2.3059 1.7601 0.2238,1-1',
  '2,3-diamino-3-imino-propionamide|C3H8N4O|416765|3d|16|15|O 1.8424 0.6306 -0.7726|N -0.0173 1.5477 1.0371|N -1.4081 0.477 -1.3307|N 1.723 -1.4649 0.1588|N -2.1337 -0.9823 0.3708|C -0.0152 0.1243 0.7021,1-1|C -1.2627 -0.1536 -0.1208,2-1,4-2,5-1|C 1.2716 -0.1788 -0.0447,0-2,3-1,5-1|H -0.0462 -0.4543 1.6322,5-1|H -0.8641 1.7793 1.5551,1-1|H -0.0354 2.1112 0.188,1-1|H -0.7066 1.1157 -1.69,2-1|H -2.2259 0.3187 -1.9095,2-1|H 2.5712 -1.796 -0.2889,3-1|H 1.2333 -2.1271 0.752,3-1|H -2.9142 -1.0697 -0.2893,4-1',
  '2,3-diamino-3-imino-propionic acid|C3H7N3O2|22360541|3d|15|14|O -1.0298 -1.6125 -0.0595|O -2.3803 0.2003 0.1185|N -0.1409 1.8639 0.0458|N 1.4311 -0.2309 1.3621|N 2.1694 -0.3832 -0.8716|C -0.0414 0.5096 -0.4975,2-1|C 1.2676 -0.0713 0.0092,3-1,4-2,5-1|C -1.2755 -0.276 -0.1071,0-1,1-2,5-1|H -0.0195 0.5578 -1.5924,5-1|H -0.9781 2.3166 -0.3205,2-1|H 0.6443 2.4234 -0.2865,2-1|H 0.7062 0.0316 2.0215,3-1|H 2.2884 -0.6132 1.7462,3-1|H 2.9905 -0.7575 -0.3836,4-1|H -1.8322 -2.123 0.1812,0-1',
  '2,3-diamino-3-keto-2-methylol-propionic acid|C4H8N2O4|20192499|3d|18|17|O 0.2041 2.2277 0.7121|O -1.4812 -0.0243 1.4097|O 0.9873 -1.4495 1.1564|O -2.2408 -0.8238 -0.5653|N 0.0761 -0.4153 -1.8488|N 2.4485 -0.3148 -0.1772|C 0.0273 0.092 -0.4642,4-1|C 0.1419 1.6212 -0.5747,0-1,6-1|C 1.1837 -0.6186 0.2676,2-2,5-1,6-1|C -1.3468 -0.2946 0.0844,1-1,3-2,6-1|H -0.7274 2.0423 -1.0947,7-1|H 1.0426 1.9248 -1.12,7-1|H 0.0256 -1.4336 -1.8502,4-1|H 0.9638 -0.1683 -2.2846,4-1|H 2.6218 0.3449 -0.9279,5-1|H 3.2645 -0.7512 0.2388,5-1|H 0.2677 3.1879 0.5724,0-1|H -2.3611 -0.2928 1.7498,1-1',
  '2,3-diamino-3-keto-propionic acid|C3H6N2O3|12453561|3d|14|13|O -1.016 -1.6177 0.0176|O 1.4461 -0.2241 -1.2802|O -2.3818 0.1913 -0.0712|N -0.1793 1.8516 -0.0754|N 2.1857 -0.3661 0.8889|C -0.0382 0.5104 0.4853,3-1|C 1.2529 -0.0596 -0.0768,1-2,4-1,5-1|C -1.2693 -0.2857 0.1118,0-1,2-2,5-1|H -0.0036 0.5705 1.5779,5-1|H -0.1815 1.81 -1.0941,3-1|H 0.6217 2.4239 0.1888,3-1|H 3.089 -0.7521 0.6347,4-1|H 2.0163 -0.2244 1.8793,4-1|H -1.8212 -2.1271 -0.2157,0-1',
  '2,3-diamino-3-keto-propionimidic acid methyl ester|C4H9N3O2|11094656|3d|18|17|O 1.9946 0.2851 -0.469|O -2.3498 0.0472 0.8113|N -0.6102 1.8902 -0.2347|N -1.8453 -1.4066 -0.893|N 0.8423 -0.4627 1.4257|C -0.3724 0.4763 -0.5192,2-1|C 0.8582 0.0518 0.2402,0-1,4-2,5-1|C -1.6217 -0.2875 -0.1211,1-2,3-1,5-1|C 3.1043 -0.5939 -0.2403,0-1|H -0.1948 0.3488 -1.5936,5-1|H -1.4035 2.2198 -0.7843,2-1|H 0.1902 2.4399 -0.5463,2-1|H -1.2272 -1.6786 -1.6506,3-1|H -2.6463 -2.0055 -0.7222,3-1|H 3.7323 -0.5813 -1.1354,8-1|H 2.772 -1.6225 -0.0677,8-1|H 3.6933 -0.2268 0.6047,8-1|H 1.7915 -0.6509 1.7575,4-1',
  '2,3-diaminobut-2-enedinitrile|C4H4N4|14468|3d|12|11|N 0.3911 1.7999 -1.0E-4|N -0.3911 -1.8001 -1.0E-4|N 2.985 -0.3221 -5.0E-4|N -2.9849 0.3226 -3.0E-4|C 0.5109 0.4397 3.0E-4,0-1|C -0.511 -0.4399 2.0E-4,1-1,4-2|C 1.8752 0.0178 4.0E-4,2-3,4-1|C -1.8753 -0.0179 1.0E-4,3-3,5-1|H 1.2161 2.3875 -2.0E-4,0-1|H -0.5245 2.2317 -7.0E-4,0-1|H 0.5246 -2.2317 -3.0E-4,1-1|H -1.2161 -2.3878 -5.0E-4,1-1',
  '2,3-diaminobut-3-enal|C4H8N2O|22443836|3d|15|14|O 2.0661 -0.8287 -0.0191|N 0.6963 1.5049 -0.7176|N -0.9662 -0.9523 -1.0856|C 0.1842 0.6716 0.3689,1-1|C -1.0556 -0.1097 -0.0088,2-1,3-1|C 1.2595 -0.3251 0.757,0-2,3-1|C -2.1842 0.0393 0.7053,4-2|H 0.0131 1.3144 1.2405,3-1|H 1.5366 1.992 -0.4069,1-1|H 0.0173 2.2349 -0.9321,1-1|H 1.253 -0.6265 1.8198,5-1|H -1.7725 -1.4923 -1.3743,2-1|H -0.1 -1.0147 -1.6054,2-1|H -3.085 -0.5113 0.4526,6-1|H -2.2352 0.7115 1.5554,6-1',
  '2,3-diaminobut-3-enoic acid|C4H8N2O2|21219903|3d|16|15|O 1.5501 1.4974 -0.2931|O 1.8457 -0.4352 0.8686|N 0.1185 -1.6678 -0.9676|N -1.3397 -0.4527 1.349|C -0.0086 -0.2309 -0.7154,2-1|C -1.2331 0.1154 0.1067,3-1,4-1|C 1.2257 0.2207 0.0433,0-1,1-2,4-1|C -2.1585 0.953 -0.3916,5-2|H -0.0166 0.272 -1.6903,4-1|H 0.9584 -1.8438 -1.5186,2-1|H -0.6616 -1.979 -1.5462,2-1|H -2.1429 -0.25 1.9311,3-1|H -0.6274 -1.0954 1.6718,3-1|H -3.0429 1.2162 0.1798,7-1|H -2.055 1.3938 -1.3776,7-1|H 2.3377 1.8154 0.1976,0-1',
  '2,3-diaminobuta-1,3-diene-1,4-dione|C4H4N2O2|16112142|3d|12|11|O 2.9113 -0.345 -8.0E-4|O -2.9113 0.3447 -8.0E-4|N 0.3738 1.812 0.0023|N -0.3737 -1.8118 0.0024|C 0.5649 0.4614 -6.0E-4,2-1|C -0.565 -0.4612 -9.0E-4,3-1,4-1|C 1.7985 0.0368 -8.0E-4,0-2,4-2|C -1.7985 -0.0368 -8.0E-4,1-2,5-2|H 1.1701 2.4384 0.0030,2-1|H -0.5603 2.2014 0.0029,2-1|H -1.17 -2.4383 0.0030,3-1|H 0.5604 -2.2012 0.0036,3-1',
  '2,3-diaminobutan-1-ol|C4H12N2O|21115808|3d|19|18|O 2.4689 0.675 -0.1443|N 0.694 -1.6558 0.4275|N -1.5957 1.3251 0.5227|C 0.315 -0.2367 0.4694,1-1|C -1.2195 -0.0792 0.3277,2-1,3-1|C 1.1246 0.5234 -0.5906,0-1,3-1|C -1.7872 -0.5519 -1.0125,4-1|H 0.6096 0.1345 1.4606,3-1|H -1.7029 -0.6618 1.1228,4-1|H 1.1304 0 -1.5532,5-1|H 0.7254 1.5295 -0.751,5-1|H -1.3865 0.0266 -1.8519,6-1|H -2.8785 -0.451 -1.0306,6-1|H -1.556 -1.6075 -1.1883,6-1|H 0.2253 -2.1567 1.1812,1-1|H 1.6947 -1.7468 0.5982,1-1|H -1.2907 1.6366 1.444,2-1|H -2.6111 1.4138 0.511,2-1|H 2.9465 1.16 -0.8387,0-1',
  '2,3-diaminobutane-1,4-diol|C4H12N2O2|434727|3d|20|19|O -2.9041 0.0216 0.5179|O 2.315 0.6176 0.9639|N -0.7947 1.5505 -0.4813|N 0.9638 -1.7477 0.0035|C -0.536 0.2126 0.0676,2-1|C 0.734 -0.4159 -0.568,3-1,4-1|C -1.8014 -0.6411 -0.0938,0-1,4-1|C 2.0234 0.4023 -0.4097,1-1,5-1|H -0.3715 0.3527 1.1441,4-1|H 0.5548 -0.55 -1.6425,5-1|H -1.6931 -1.6127 0.3968,6-1|H -2.0426 -0.8146 -1.1483,6-1|H 1.9361 1.3784 -0.8962,7-1|H 2.8791 -0.1058 -0.8697,7-1|H -0.8662 1.4964 -1.4966,2-1|H -0.0103 2.1684 -0.2817,2-1|H 1.0789 -1.6808 1.0135,3-1|H 1.831 -2.1395 -0.361,3-1|H -2.9996 0.8867 0.0842,0-1|H 2.5181 -0.2463 1.36,1-1',
  '2,3-diaminobutyric acid|C4H10N2O2|5316628|3d|18|17|O 1.6 -1.4045 0.2891|O 1.6336 0.3903 -1.0952|N -1.5757 -1.4597 0.2534|N 0.2287 1.7942 0.8582|C -1.3791 -0.0061 0.2347,2-1|C 0.0337 0.3443 0.7513,3-1,4-1|C -1.6977 0.531 -1.1637,4-1|C 1.1565 -0.1895 -0.1278,0-1,1-2,5-1|H -2.1104 0.4243 0.931,4-1|H 0.1672 -0.0696 1.7594,5-1|H -1.039 0.1016 -1.9261,6-1|H -1.596 1.6204 -1.2018,6-1|H -2.7296 0.2915 -1.4452,6-1|H -0.9451 -1.9029 -0.4139,2-1|H -2.5188 -1.6811 -0.0643,2-1|H 1.1159 1.9868 1.3223,3-1|H -0.4959 2.1918 1.4547,3-1|H 2.3267 -1.7419 -0.2769,0-1',
  '2,3-diaminooxypropionic acid|C3H8N2O4|11332499|3d|17|16|O -0.579 1.5027 0.0504|O 1.8321 0.068 0.4391|O -1.4077 -1.7935 -0.7517|O -1.0363 -0.9319 1.3205|N -2.0245 1.6533 0.1167,0-1|N 3.2589 -0.0828 0.2045,1-1|C -0.3066 0.2983 -0.6512,0-1|C 1.1971 0.1391 -0.8328,1-1,6-1|C -0.934 -0.8532 0.1045,2-1,3-2,6-1|H -0.7709 0.37 -1.6442,6-1|H 1.4104 -0.7754 -1.3997,7-1|H 1.592 1.006 -1.377,7-1|H -2.1344 2.5773 -0.2982,4-1|H -2.1539 1.7686 1.1208,4-1|H -1.8303 -2.5409 -0.2771,2-1|H 3.4484 -0.9262 0.7437,5-1|H 3.621 0.6982 0.7493,5-1',
  '2,3-diaminopropan-1-ol|C3H10N2O|174634|3d|16|15|O 2.1429 -0.7705 -0.1497|N 0.6416 1.6418 0.0446|N -2.1551 -0.8386 -0.1334|C 0.0112 0.3584 -0.29,1-1|C -1.4481 0.398 0.1857,2-1,3-1|C 0.8075 -0.7891 0.3429,0-1,3-1|H 0.0484 0.2548 -1.3814,3-1|H -1.9781 1.229 -0.2942,4-1|H -1.5034 0.5646 1.2681,4-1|H 0.8375 -0.7145 1.4355,5-1|H 0.3875 -1.7637 0.079,5-1|H 0.6261 1.7805 1.0546,1-1|H 0.0975 2.4059 -0.3543,1-1|H -1.7684 -1.6131 0.4029,2-1|H -2.0162 -1.0721 -1.1156,2-1|H 2.5233 0.0955 0.076,0-1',
  '2,3-diaminopropane-1,1-diol|C3H10N2O2|23110895|3d|17|16|O -0.9186 0.9466 -1.1605|O -2.0309 0.2658 0.7823|N -0.3805 -1.7406 -0.3239|N 2.2852 0.8096 0.3887|C 0.2078 -0.5723 0.3435,2-1|C 1.6106 -0.3184 -0.2447,3-1,4-1|C -0.7735 0.6093 0.2147,0-1,1-1,4-1|H 0.3038 -0.8243 1.4077,4-1|H 2.2331 -1.2122 -0.1152,5-1|H 1.5454 -0.1266 -1.3221,5-1|H -0.3768 1.4779 0.7528,6-1|H -1.2823 -1.957 0.099,2-1|H 0.2118 -2.5561 -0.1722,2-1|H 3.231 0.8902 0.0178,3-1|H 2.3828 0.6326 1.3876,3-1|H -1.1767 1.8831 -1.199,0-1|H -2.4646 1.0964 1.0415,1-1',
  '2,3-diaminopropionaldehyde|C3H8N2O|20480811|3d|14|13|O 1.9106 -0.8706 -0.2803|N 0.7902 1.5784 -0.0496|N -2.1493 -0.7452 0.0371|C -0.0161 0.4538 0.4235,1-1|C -1.3308 0.3983 -0.3599,2-1,3-1|C 0.7954 -0.8148 0.2293,0-2,3-1|H -0.2083 0.5674 1.4964,3-1|H -1.9044 1.3193 -0.2028,4-1|H -1.1307 0.3136 -1.435,4-1|H 1.6267 1.6653 0.5266,1-1|H 0.2708 2.4469 0.0731,1-1|H 0.3264 -1.7372 0.6143,5-1|H -3.0378 -0.7132 -0.461,2-1|H -2.3742 -0.6758 1.0288,2-1',
  '2,3-diaminopropionamide|C3H9N3O|13790018|3d|16|15|O -0.7778 1.1093 -1.0248|N -0.222 -1.9118 -0.3143|N 2.0188 0.9983 0.4295|N -1.9462 0.3624 0.8065|C 0.1971 -0.6607 0.3209,1-1|C 1.5949 -0.2653 -0.1692,2-1,4-1|C -0.8647 0.3678 -0.0487,0-2,3-1,4-1|H 0.2136 -0.8 1.4085,4-1|H 1.6096 -0.1525 -1.2597,5-1|H 2.3197 -1.0459 0.09,5-1|H -0.2632 -1.7966 -1.3262,1-1|H -1.1616 -2.1608 -0.0082,1-1|H 2.9723 1.2072 0.1363,2-1|H 2.0458 0.9039 1.4441,2-1|H -2.0094 -0.2672 1.6,3-1|H -2.7258 0.9962 0.6648,3-1',
  '2,3-diaminopropionic acid methyl ester|C4H10N2O2|428813|3d|18|17|O 1.1057 0.0585 -0.7641|O 1.0971 0.1497 1.5396|N -0.7579 -1.9499 -0.2927|N -1.8449 1.6284 0.0398|C -0.8695 -0.6264 0.3257,2-1|C -1.7303 0.2945 -0.5442,3-1,4-1|C 0.5443 -0.0887 0.4732,0-1,1-2,4-1|C 2.4555 0.5338 -0.7773,0-1|H -1.309 -0.7319 1.324,4-1|H -1.3238 0.3937 -1.5575,5-1|H -2.7375 -0.1259 -0.6473,5-1|H -0.152 -2.546 0.2697,2-1|H -0.3222 -1.8725 -1.2109,2-1|H -0.9246 2.0615 0.101,3-1|H -2.1861 1.5547 0.9975,3-1|H 2.7805 0.6051 -1.8187,7-1|H 3.1096 -0.169 -0.2525,7-1|H 2.5111 1.5277 -0.3232,7-1',
  '2,3-diaminopropionic acid|C3H8N2O2|364|3d|15|14|O -0.9247 1.5094 0.6694|O -1.6963 0.0566 -0.8934|N -0.2503 -1.945 0.3094|N 2.0124 0.9972 -0.2136|C 0.2296 -0.5726 0.4654,2-1|C 1.5265 -0.376 -0.3295,3-1,4-1|C -0.8972 0.3303 -0.0077,0-1,1-2,4-1|H 0.4008 -0.3921 1.5336,4-1|H 1.3593 -0.5905 -1.3916,5-1|H 2.3014 -1.0626 0.0305,5-1|H -1.0518 -2.1 0.9202,2-1|H 0.4703 -2.5967 0.6179,2-1|H 2.9028 1.0822 -0.702,3-1|H 2.201 1.2112 0.7649,3-1|H -1.6514 2.0912 0.3599,0-1',
  '2,3-diaminopropionitrile|C3H7N3|20531563|3d|13|12|N 0.2946 1.9182 0.0923|N -1.7833 -1.1908 -0.1043|N 1.8982 -1.0949 0.1471|C -0.0688 0.5783 -0.3727,0-1|C -1.3714 0.1471 0.3176,1-1,3-1|C 1.0308 -0.3579 -0.08,2-3,3-1|H -0.229 0.6195 -1.457,3-1|H -2.176 0.8546 0.0839,4-1|H -1.2472 0.1399 1.4076,4-1|H -0.4682 2.5666 -0.1006,0-1|H 1.0958 2.2597 -0.438,0-1|H -1.94 -1.1978 -1.1114,1-1|H -2.6785 -1.4191 0.326,1-1',
  '2,3-diaminopropoxymethanol|C4H12N2O2|23574343|3d|20|19|O 1.2827 -0.2674 0.6496|O 3.0344 0.2884 -0.8499|N -0.9201 -1.8732 -0.1749|N -2.606 1.4609 0.0424|C -1.0959 -0.4908 0.2885,2-1|C 0.1694 0.3206 -0.0146,0-1,4-1|C -2.3465 0.09 -0.3868,3-1,4-1|C 2.4819 0.4716 0.4457,0-1,1-1|H -1.2417 -0.5256 1.3756,4-1|H 0.3594 0.348 -1.0948,5-1|H 0.0501 1.35 0.3424,5-1|H -3.2232 -0.524 -0.1484,6-1|H -2.23 0.0822 -1.4772,6-1|H -1.7291 -2.4308 0.0966,2-1|H -0.1144 -2.2882 0.2915,2-1|H -2.7475 1.4823 1.0516,3-1|H -3.4761 1.7872 -0.376,3-1|H 3.2173 0.1358 1.1838,7-1|H 2.312 1.5408 0.6134,7-1|H 3.5759 -0.5185 -0.8195,1-1',
  '2,3-diaminopropyl(methyl)amine|C4H13N3|17787371|3d|20|19|N -1.524 -0.2605 -0.2341|N 1.7019 1.6479 0.0518|N 0.8239 -1.9992 -0.0511|C 0.886 0.4859 -0.3324,1-1|C -0.5561 0.7647 0.1341,0-1,3-1|C 1.5392 -0.7695 0.2733,2-1,3-1|C -2.8709 0.1307 0.1583,0-1|H 0.8984 0.4051 -1.427,3-1|H -0.5625 0.8928 1.2253,4-1|H -0.8775 1.7206 -0.3017,4-1|H 2.5707 -0.8636 -0.0878,5-1|H 1.5867 -0.678 1.3652,5-1|H -1.2802 -1.1405 0.2187,0-1|H 1.3376 2.4865 -0.3988,1-1|H 2.6525 1.5277 -0.296,1-1|H 1.3395 -2.798 0.3156,2-1|H 0.7907 -2.1183 -1.0627,2-1|H -3.1815 1.0509 -0.3472,6-1|H -2.9494 0.2718 1.2413,6-1|H -3.576 -0.6551 -0.1299,6-1',
  '2,3-diaminosuccinamide|C4H10N4O2|22353041|3d|20|19|O -2.1861 1.0478 0.7888|O 2.1618 -1.0222 -0.8527|N -0.4988 -1.6225 0.8249|N 0.487 1.639 -0.7473|N -2.8999 -0.4855 -0.7663|N 2.9272 0.4542 0.7322|C -0.5598 -0.5087 -0.127,2-1|C 0.5676 0.4992 0.1711,3-1,6-1|C -1.9479 0.1053 0.037,0-2,4-1,6-1|C 1.9488 -0.1066 -0.0608,1-2,5-1,7-1|H -0.4559 -0.9054 -1.1451,6-1|H 0.4902 0.8662 1.2024,7-1|H 0.4015 -2.0937 0.7484,2-1|H -1.2008 -2.3197 0.5782,2-1|H 1.1999 2.3256 -0.5015,3-1|H -0.4076 2.1136 -0.6321,3-1|H -2.6864 -1.2635 -1.3822,4-1|H -3.8616 -0.1624 -0.7582,4-1|H 2.7347 1.2091 1.3828,5-1|H 3.8877 0.1316 0.6809,5-1',
  '2,3-diaminosuccinic acid|C4H8N2O4|287290|3d|18|17|O 2.4072 0.9049 0.0881|O -2.422 -0.9052 0.0713|O 1.4655 -0.6939 1.3995|O -1.4634 0.6537 1.4085|N 0.4343 -1.8175 -0.9429|N -0.4353 1.8467 -0.896|C 0.6749 -0.3716 -0.8966,4-1|C -0.6599 0.3964 -0.8876,5-1,6-1|C 1.5284 -0.102 0.3313,0-1,2-2,6-1|C -1.5298 0.0884 0.3245,1-1,3-2,7-1|H 1.253 -0.1115 -1.7918,6-1|H -1.2333 0.1521 -1.7911,7-1|H -0.0543 -2.1217 -0.1019,4-1|H 1.3234 -2.3158 -0.958,4-1|H -1.3255 2.3294 -1.015,5-1|H 0.1337 2.0979 -1.7036,5-1|H 2.9718 1.0935 0.8677,0-1|H -2.9827 -1.1003 0.8522,1-1',
  '2,3-diaminosuccinonitrile|C4H6N4|14416612|3d|14|13|N 0.7718 1.876 0.4702|N -0.7643 -1.463 1.2476|N 2.095 -0.8581 -1.1402|N -2.1041 0.2473 -1.3933|C 0.7347 0.4306 0.7162,0-1|C -0.7303 -0.0555 0.8369,1-1,4-1|C 1.4948 -0.2909 -0.3247,2-3,4-1|C -1.4977 0.1136 -0.4127,3-3,5-1|H 1.2328 0.2626 1.68,4-1|H -1.2293 0.5226 1.6253,5-1|H 0.3612 2.0924 -0.4372,0-1|H 1.7387 2.1967 0.434,0-1|H -0.2419 -1.5779 2.1156,1-1|H -0.2916 -2.0456 0.5576,1-1',
  '2,3-dibromoallylamine|C3H5Br2N|411836|3d|11|10|Br -0.0199 -1.8715 0.0694|Br 2.794 0.2282 -0.2543|N -2.3851 0.2754 -0.5501|C -1.3975 0.5934 0.478,2-1|C -0.0417 0.0020 0.1851,0-1,3-1|C 1.0502 0.7725 0.0718,1-1,4-2|H -1.3391 1.6836 0.5805,3-1|H -1.7544 0.2111 1.4419,3-1|H -2.1389 0.7541 -1.4162,2-1|H -3.291 0.6517 -0.2722,2-1|H 0.9831 1.8507 0.1674,5-1',
  '2,3-dibromoprop-1-ene|C3H4Br2|10552|3d|9|8|Br 2.2083 0.2762 -0.4941|Br -1.5385 1.3383 -0.1602|C 0.7927 -0.0014 0.8138,0-1|C -0.5072 -0.203 0.1054,1-1,2-1|C -0.9553 -1.4102 -0.2649,3-2|H 0.792 0.8626 1.4842,2-1|H 1.0857 -0.8831 1.3924,2-1|H -1.9146 -1.5383 -0.7555,4-1|H -0.367 -2.3043 -0.0858,4-1',
  '2,3-dibromopropionamidine|C3H6Br2N2|5103414|3d|13|12|Br -1.2105 2.083 -0.1456|Br 2.5717 -0.6006 -0.0576|N -1.0861 -1.576 -0.883|N -0.9277 -0.7542 1.3175|C 0.0193 0.5948 -0.4779,0-1|C 1.3402 0.89 0.2044,1-1,4-1|C -0.7069 -0.637 0.0421,2-1,3-2,4-1|H 0.1346 0.5413 -1.5654,4-1|H 1.8307 1.7758 -0.2099,5-1|H 1.2453 1.0109 1.288,5-1|H -0.8977 -1.462 -1.8733,2-1|H -1.5702 -2.422 -0.6023,2-1|H -1.4192 -1.6387 1.4863,3-1',
  '2,3-dibromopropionitrile|C3H3Br2N|107299|3d|9|8|Br -1.7479 -1.6441 -0.0542|Br 2.5411 0.1258 0.1033|N -0.9081 2.0105 -0.1675|C -0.2433 -0.4669 0.4043,0-1|C 0.9747 -0.9407 -0.3691,1-1,3-1|C -0.6165 0.9155 0.0831,2-3,3-1|H -0.1004 -0.5873 1.4831,3-1|H 1.2346 -1.9783 -0.1376,4-1|H 0.8569 -0.8378 -1.4529,4-1',
  '2,3-dibromopropylamine|C3H7Br2N|110939|3d|13|12|Br -0.7523 -1.9985 -0.0536|Br -2.5318 0.9185 0.1819|N 2.3077 0.8586 0.1335|C 0.0952 -0.2496 0.3056,0-1|C 1.5586 -0.3652 -0.1347,2-1,3-1|C -0.6775 0.8361 -0.4327,1-1,3-1|H 0.0249 -0.1218 1.3918,3-1|H 1.62 -0.5834 -1.2075,4-1|H 2.047 -1.1957 0.3889,4-1|H -0.7241 0.6597 -1.5117,5-1|H -0.2646 1.8317 -0.2487,5-1|H 3.2867 0.7165 -0.1114,2-1|H 2.2881 1.0592 1.1325,2-1',
  '2,3-dichloro-1,1,1,2-tetrafluoro-propane|C3H2Cl2F4|21459302|3d|11|10|Cl -0.657 1.847 -0.4696|Cl -3.004 -0.4335 -0.1564|F -0.5418 0.212 1.5087|F 1.3908 -0.2148 -1.407|F 1.3971 -1.3713 0.4408|F 1.943 0.7371 0.4784|C -0.3449 0.2035 0.16,0-1,2-1|C 1.1069 -0.1609 -0.0876,3-1,4-1,5-1,6-1|C -1.2902 -0.8191 -0.4672,1-1,6-1|H -1.1579 -0.8819 -1.552,8-1|H -1.1177 -1.8114 -0.0393,8-1',
  '2,3-dichloro-1,1,1,3-tetrafluoro-butane|C4H4Cl2F4|20632079|3d|14|13|Cl 0.1918 2.2299 -0.1861|Cl -1.5084 -1.8086 -0.4289|F -1.2587 0.0068 1.3593|F 2.3996 0.3792 -0.5386|F 1.3235 -1.515 -0.4006|F 1.3735 -0.1466 1.2965|C 0.0272 0.4773 -0.5707,0-1|C -1.2951 -0.0791 -0.0012,1-1,2-1,6-1|C 1.284 -0.2116 -0.0493,3-1,4-1,5-1,6-1|C -2.5375 0.6678 -0.4803,7-1|H 0.0149 0.4128 -1.6644,6-1|H -3.4472 0.2035 -0.082,9-1|H -2.5509 1.7001 -0.1174,9-1|H -2.6061 0.6813 -1.5731,9-1',
  '2,3-dichloro-1,1,1,3-tetrafluoro-propane|C3H2Cl2F4|2782308|3d|11|10|Cl 0.4428 -1.9546 0.4626|Cl 2.8924 -0.0711 -0.6569|F 1.2863 0.9277 1.0731|F -2.1787 -0.7962 -0.313|F -1.2293 0.4996 1.1667|F -1.4776 1.189 -0.8824|C 0.172 -0.4595 -0.4884,0-1|C 1.2831 0.5599 -0.2358,1-1,2-1,6-1|C -1.191 0.1051 -0.1258,3-1,4-1,5-1,6-1|H 0.169 -0.7573 -1.5422,6-1|H 1.1226 1.4635 -0.8314,7-1',
  '2,3-dichloro-1,1,1-trifluoro-2-methyl-propane|C4H5Cl2F3|136216|3d|14|13|Cl -0.6371 -1.7362 -0.8075|Cl -3.0202 0.4965 -0.154|F 1.9784 -0.789 0.2677|F 1.4164 1.2777 0.6646|F 1.3352 0.5009 -1.3692|C -0.3438 -0.2418 0.1564,0-1|C 1.1074 0.187 -0.0739,2-1,3-1,4-1,5-1|C -1.2857 0.8794 -0.3234,1-1,5-1|C -0.5505 -0.5745 1.6392,5-1|H -1.1104 1.7989 0.2454,7-1|H -1.1171 1.1099 -1.3809,7-1|H -0.4186 0.3173 2.2622,8-1|H 0.1705 -1.3251 1.9832,8-1|H -1.5511 -0.9728 1.8383,8-1',
  '2,3-dichloro-1,1,1-trifluoro-propane|C3H3Cl2F3|9561|3d|11|10|Cl -0.725 -1.8864 -0.0786|Cl -3.0659 0.3981 0.1613|F 1.9024 -0.717 0.6117|F 1.379 1.394 0.4473|F 1.2394 0.088 -1.2982|C -0.3935 -0.1914 0.3983,0-1|C 1.0408 0.1529 0.0371,2-1,3-1,4-1,5-1|C -1.3772 0.7618 -0.279,1-1,5-1|H -0.5115 -0.1438 1.4861,5-1|H -1.1823 1.7959 0.0219,7-1|H -1.3048 0.7067 -1.3702,7-1',
  '2,3-dichloro-1,1,3,3-tetrafluoro-prop-1-ene|C3Cl2F4|12565047|3d|9|8|Cl 2.0974 -0.3807 1.282|Cl -0.3094 -2.1757 -0.1109|F 1.0503 1.5312 -0.0525|F 1.7313 -0.1447 -1.2475|F -2.5985 -0.3978 0.0787|F -1.3952 1.5944 0.1062|C 1.0997 0.1704 -0.0827,0-1,2-1,3-1|C -0.2648 -0.4425 -0.0236,1-1,6-1|C -1.411 0.2454 0.0504,4-1,5-1,7-2',
  '2,3-dichloro-1,1-difluoro-butane|C4H6Cl2F2|18398578|3d|14|13|Cl -0.5209 2.0096 -0.1605|Cl 1.7953 -1.7189 0.2882|F -1.4714 -0.7383 -1.157|F -2.3126 -0.1233 0.7519|C -0.0344 0.3699 0.3853,0-1|C 1.2922 -0.0875 -0.2543,1-1,4-1|C -1.188 -0.6018 0.1599,2-1,3-1,4-1|C 2.4398 0.8903 -0.0135,5-1|H 0.1078 0.4732 1.4673,4-1|H 1.1482 -0.1784 -1.3373,5-1|H -0.9964 -1.5936 0.5759,6-1|H 2.6085 1.0476 1.0576,7-1|H 3.3724 0.5134 -0.4486,7-1|H 2.2495 1.8643 -0.4741,7-1',
  '2,3-dichloro-1,1-difluoro-prop-1-ene|C3H2Cl2F2|222700|3d|9|8|Cl 2.6166 0.4369 -0.6144|Cl 0.4329 -1.9572 0.1671|F -2.0861 -0.6121 -0.3674|F -1.3365 1.5534 0.0517|C 1.3148 0.5986 0.5862,0-1|C 0.1419 -0.2491 0.2112,1-1,4-1|C -1.0836 0.2294 -0.0345,2-1,3-1,5-2|H 1.0553 1.6601 0.6428,4-1|H 1.7149 0.2997 1.5604,4-1',
  '2,3-dichloro-1,1-difluoro-propane|C3H4Cl2F2|12759431|3d|11|10|Cl -0.8305 -1.941 -0.1243|Cl 2.5637 0.7408 0.2608|F -0.9004 0.8552 -1.1928|F -1.8347 0.7153 0.7717|C 0.1396 -0.5309 0.421,0-1|C -0.6374 0.7466 0.133,2-1,3-1,4-1|C 1.4996 -0.5859 -0.2694,1-1,4-1|H 0.2553 -0.6488 1.5036,4-1|H -0.1134 1.6488 0.4574,5-1|H 2.0183 -1.5226 -0.0411,6-1|H 1.4009 -0.5071 -1.357,6-1',
  '2,3-dichloro-1-fluoro-butane|C4H7Cl2F|19877773|3d|14|13|Cl -0.4675 -1.4653 0.9948|Cl 1.4993 1.3685 0.8933|F -2.6153 0.1459 -0.1972|C -0.3139 -0.309 -0.3697,0-1|C 1.1041 0.2839 -0.4778,1-1,3-1|C -1.3987 0.7556 -0.2424,2-1,3-1|C 2.192 -0.7796 -0.601,4-1|H -0.5217 -0.9054 -1.2651,3-1|H 1.143 0.9167 -1.3718,4-1|H -1.3951 1.4288 -1.1049,5-1|H -1.307 1.353 0.6688,5-1|H 2.3083 -1.369 0.3141,6-1|H 3.1609 -0.3149 -0.816,6-1|H 1.9688 -1.4671 -1.4237,6-1',
  '2,3-dichloro-2-hydroxy-propionic acid|C3H4Cl2O3|21125329|3d|12|11|Cl -0.7687 2.0457 -0.522|Cl 2.2684 -1.0889 -0.1098|O 0.4178 0.8438 1.4405|O -1.2083 -0.9278 -1.2407|O -1.2802 -1.2132 1.0052|C 0.0772 0.5976 0.0843,0-1,2-1|C 1.3672 0.3325 -0.6905,1-1,5-1|C -0.8733 -0.5899 0.033,3-1,4-2,5-1|H 2.0528 1.181 -0.5932,6-1|H 1.1727 0.1726 -1.7559,6-1|H -0.3703 1.2209 1.8673,2-1|H -1.8067 -1.7046 -1.267,3-1',
  '2,3-dichloroacrylic acid|C3H2Cl2O2|57476|3d|9|8|Cl 0.5364 1.8906 1.0E-4|Cl 2.8668 -0.4073 2.0E-4|O -2.0644 0.764 1.0E-4|O -1.5414 -1.4433 2.0E-4|C 0.2146 0.1963 -4.0E-4,0-1|C -1.193 -0.2718 -1.0E-4,2-1,3-2,4-1|C 1.1809 -0.7286 -3.0E-4,1-1,4-2|H 0.9984 -1.7958 -3.0E-4,6-1|H -2.9969 0.4595 4.0E-4,2-1',
  '2,3-dichloroacrylonitrile|C3HCl2N|31173|3d|7|6|Cl 0.4067 1.7924 1.0E-4|Cl 2.6272 -0.4918 0|N -2.545 -0.4217 0|C -0.0205 0.1153 -2.0E-4,0-1|C 0.9413 -0.8121 1.0E-4,1-1,3-2|C -1.4096 -0.182 0,2-3,3-1|H 0.7427 -1.8769 2.0E-4,4-1',
  '2,3-dichlorobut-1-ene|C4H6Cl2|110944|3d|12|11|Cl -1.5892 0.6333 1.1862|Cl 1.1836 1.4183 -0.6009|C -0.7037 -0.4861 0.1057,0-1|C -1.3763 -0.5048 -1.2639,2-1|C 0.7574 -0.1278 0.0608,1-1,2-1|C 1.7282 -0.9329 0.5122,4-2|H -0.8275 -1.479 0.5534,2-1|H -2.4107 -0.857 -1.1826,3-1|H -0.8501 -1.1825 -1.9453,3-1|H -1.4005 0.4869 -1.7289,3-1|H 2.774 -0.6459 0.4709,5-1|H 1.4985 -1.9048 0.9365,5-1',
  '2,3-dichlorobuta-1,3-diene|C4H4Cl2|15447|3d|10|9|Cl 1.5543 -1.3133 0.4472|Cl -1.554 -1.3134 -0.4472|C 0.7234 0.132 -0.0397,0-1|C -0.7235 0.1319 0.0397,1-1,2-1|C 1.4429 1.1815 -0.4618,2-2|C -1.4431 1.1813 0.4618,3-2|H 2.5273 1.1436 -0.5048,4-1|H 0.978 2.1068 -0.787,4-1|H -2.5274 1.1435 0.5049,5-1|H -0.9781 2.1067 0.787,5-1',
  '2,3-dichlorobutane|C4H8Cl2|24233|3d|14|13|Cl -1.1326 1.2995 -0.9191|Cl 1.133 -1.2997 -0.9189|C -0.7387 0.2204 0.4565,0-1|C 0.7386 -0.2203 0.4567,1-1,2-1|C -1.7143 -0.9537 0.4624,2-1|C 1.714 0.9538 0.4625,3-1|H -0.9189 0.8174 1.3578,2-1|H 0.9187 -0.8173 1.358,3-1|H -1.4902 -1.6383 1.2873,4-1|H -1.6884 -1.5249 -0.4712,4-1|H -2.7419 -0.599 0.6009,4-1|H 1.6883 1.5247 -0.4712,5-1|H 1.4896 1.6385 1.2872,5-1|H 2.7416 0.5992 0.6014,5-1',
  '2,3-dichloroprop-1-en-1-ol|C3H4Cl2O|309270|3d|10|9|Cl -2.4946 -0.1592 0.6163|Cl 0.1618 1.7101 -0.1091|O 2.3763 -0.219 0.34|C -1.2729 -0.5654 -0.6103,0-1|C 0.064 -0.0183 -0.2237,1-1,3-1|C 1.1655 -0.7482 -0.0132,2-1,4-2|H -1.6025 -0.1512 -1.5684,3-1|H -1.2521 -1.6558 -0.703,3-1|H 1.2114 -1.8249 -0.0825,5-1|H 2.2773 0.7474 0.3947,2-1',
  '2,3-dichloroprop-1-ene|C3H4Cl2|6565|3d|9|8|Cl -2.0994 0.109 -0.4156|Cl 0.8741 1.5641 0.0416|C -0.7964 -0.532 0.6105,0-1|C 0.5415 -0.1354 0.0771,1-1,2-1|C 1.4802 -1.0057 -0.3137,3-2|H -0.9421 -0.144 1.6237,2-1|H -0.9163 -1.6194 0.6475,2-1|H 2.4482 -0.6764 -0.6771,4-1|H 1.3003 -2.0752 -0.2802,4-1',
  '2,3-dichloropropan-1-ol|C3H6Cl2O|12018|3d|12|11|Cl -0.2525 -1.7586 0.324|Cl 2.208 0.5166 0.7466|O -2.2818 0.4409 0.2116|C -0.1074 -0.2212 -0.5925,0-1|C -0.9303 0.8704 0.0901,2-1,3-1|C 1.3641 0.152 -0.7797,1-1,3-1|H -0.5482 -0.4363 -1.5722,3-1|H -0.5625 1.0961 1.0957,4-1|H -0.9125 1.7903 -0.5035,4-1|H 1.9126 -0.6576 -1.272,5-1|H 1.4487 1.042 -1.4115,5-1|H -2.7735 1.1642 0.6367,2-1',
  '2,3-dichloropropane-1,1-diol|C3H6Cl2O2|22025878|3d|13|12|Cl -0.7393 2.0042 0.1666|Cl 2.5374 -0.8084 -0.3032|O -0.8935 -0.9145 1.2625|O -1.914 -0.6792 -0.8405|C 0.1565 0.5515 -0.4104,0-1|C -0.6803 -0.707 -0.1284,2-1,3-1,4-1|C 1.5333 0.5534 0.2534,1-1,4-1|H 0.2572 0.6852 -1.4932,4-1|H -0.1308 -1.5766 -0.5061,5-1|H 1.4579 0.4778 1.343,6-1|H 2.0808 1.471 0.0148,6-1|H -0.9875 -1.8723 1.4,2-1|H -2.1689 -1.6018 -1.0118,3-1',
  '2,3-dichloropropionaldehyde|C3H4Cl2O|93058|3d|10|9|Cl 0.3229 1.7251 -0.5947|Cl -1.8871 -0.8058 -0.7854|O 1.8233 -0.774 -0.4661|C 0.0751 0.4938 0.6649,0-1|C -1.3729 0.0164 0.712,1-1,3-1|C 1.0387 -0.6556 0.4693,2-2,3-1|H 0.3316 0.9672 1.6182,3-1|H -2.0578 0.8536 0.8801,4-1|H -1.5118 -0.7019 1.5263,4-1|H 1.0101 -1.4234 1.2628,5-1',
  '2,3-dichloropropionamide|C3H5Cl2NO|86874|3d|12|11|Cl -0.8344 -2.0759 0.2354|Cl 2.3683 0.7831 -0.3606|O -0.515 1.1844 1.0873|N -1.7884 0.8656 -0.7977|C 0.0515 -0.652 -0.3886,0-1|C 1.4695 -0.6639 0.1676,1-1,4-1|C -0.7515 0.5586 0.0566,2-2,3-1,4-1|H 0.0637 -0.7205 -1.4817,4-1|H 1.4802 -0.6616 1.2625,5-1|H 2.0239 -1.5409 -0.1808,5-1|H -2.4049 1.649 -0.6087,3-1|H -1.9787 0.3286 -1.6378,3-1',
  '2,3-dichloropropionic acid|C3H4Cl2O2|11263|3d|11|10|Cl 0.5516 -1.8503 -0.1932|Cl 2.8756 0.436 -0.0010|O -1.625 1.402 -0.2941|O -1.9799 -0.7126 0.4401|C 0.2249 -0.1011 -0.4034,0-1|C 1.1779 0.6946 0.4773,1-1,4-1|C -1.2252 0.1314 -0.0257,2-1,3-2,4-1|H 0.3525 0.1237 -1.4671,4-1|H 0.981 1.7681 0.3943,5-1|H 1.0793 0.4231 1.534,5-1|H -2.5671 1.5455 -0.0615,2-1',
  '2,3-dichloropropionitrile|C3H3Cl2N|92935|3d|9|8|Cl -1.2665 -1.8345 -0.0747|Cl 2.3453 0.5697 0.0943|N -1.3155 1.7545 -0.1622|C -0.1409 -0.5286 0.4017,0-1|C 1.1766 -0.7061 -0.344,1-1,3-1|C -0.7989 0.745 0.0848,2-3,3-1|H 0.0135 -0.6196 1.4818,3-1|H 1.6412 -1.6674 -0.1021,4-1|H 1.0409 -0.6529 -1.4297,4-1',
  '2,3-dichloropropylhydrazine|C3H8Cl2N2|21841618|3d|15|14|Cl 1.8096 -1.6282 -0.3998|Cl 1.6238 1.7073 -0.6685|N -1.7112 0.196 0.4185|N -2.9113 0.157 -0.352,2-1|C 0.6291 -0.6104 0.493,0-1|C -0.6933 -0.579 -0.2839,2-1,4-1|C 1.2533 0.7574 0.7925,1-1,4-1|H 0.4661 -1.1245 1.4477,4-1|H -1.0461 -1.6106 -0.4216,5-1|H -0.5278 -0.1619 -1.2858,5-1|H 2.1902 0.64 1.3475,6-1|H 0.5842 1.3639 1.4107,6-1|H -1.8873 -0.2249 1.3304,2-1|H -3.6486 0.6356 0.164,3-1|H -2.7796 0.6947 -1.2083,3-1',
  '2,3-difluorobut-1-ene|C4H6F2|21096886|3d|12|11|F -1.3661 -1.1244 0.1988|F 1.4839 1.0847 0.2488|C -0.7344 0.0706 0.3827,0-1|C -1.4403 1.1049 -0.4769,2-1|C 0.7243 -0.0187 0.0535,1-1,2-1|C 1.3326 -1.1172 -0.4069,4-2|H -0.8457 0.3313 1.4402,2-1|H -1.3838 0.8367 -1.5376,3-1|H -1.0093 2.1026 -0.3455,3-1|H -2.5027 1.1481 -0.2155,3-1|H 2.3964 -1.1071 -0.6176,5-1|H 0.7897 -2.039 -0.5823,5-1',
  '2,3-difluorobuta-1,3-diene|C4H4F2|21932375|3d|10|9|F 1.3338 1.2112 4.0E-4|F -1.3339 -1.2113 4.0E-4|C 0.7203 0.0058 -1.0E-4,0-1|C -0.7203 -0.0058 -3.0E-4,1-1,2-1|C 1.483 -1.0923 -2.0E-4,2-2|C -1.4829 1.0923 -2.0E-4,3-2|H 2.5644 -1.0062 0,4-1|H 1.057 -2.0899 -5.0E-4,4-1|H -2.5643 1.0064 1.0E-4,5-1|H -1.0568 2.0899 -4.0E-4,5-1',
  '2,3-difluorobutane|C4H8F2|12732614|3d|14|13|F 0.7354 1.1546 0.7265|F -0.7353 -1.1546 0.7265|C 0.6685 0.3648 -0.3818,0-1|C -0.6685 -0.3647 -0.3818,1-1,2-1|C 1.8461 -0.592 -0.3447,2-1|C -1.8462 0.5919 -0.3446,3-1|H 0.7475 1.0195 -1.2561,2-1|H -0.7475 -1.0193 -1.2562,3-1|H 2.7857 -0.0304 -0.3295,4-1|H 1.849 -1.2545 -1.2154,4-1|H 1.8255 -1.2027 0.5638,4-1|H -1.8257 1.2026 0.5639,5-1|H -1.8493 1.2544 -1.2153,5-1|H -2.7857 0.0301 -0.3295,5-1',
  '2,3-difluoroprop-1-ene|C3H4F2|21656976|3d|9|8|F 1.886 -0.1171 5.0E-4|F -1.6171 0.732 3.0E-4|C 0.8178 0.7262 -6.0E-4,0-1|C -0.4819 -0.0048 1.0E-4,1-1,2-1|C -0.6048 -1.3363 -2.0E-4,3-2|H 0.8941 1.3586 -0.8897,2-1|H 0.8939 1.3603 0.8872,2-1|H -1.587 -1.7962 1.0E-4,4-1|H 0.2607 -1.9891 -7.0E-4,4-1',
  '2,3-dihydroxy-2-methoxy-propionaldehyde|C4H8O4|18755962|3d|16|15|O -0.7801 0.4599 -0.8132|O -0.6521 0.6476 1.549|O 0.6477 -2.0389 -0.5474|O 1.7682 1.2402 -0.6785|C -0.0916 0.0762 0.3715,0-1,1-1|C -0.017 -1.4405 0.557,2-1,4-1|C 1.3223 0.6281 0.2871,3-2,4-1|C -2.1973 0.4275 -0.7254,0-1|H 0.5263 -1.7003 1.473,5-1|H -1.0169 -1.8802 0.6293,5-1|H 1.9598 0.4397 1.1693,6-1|H -1.137 -0.0385 2.0372,1-1|H -2.6042 0.6712 -1.7108,7-1|H -2.5582 1.1763 -0.0145,7-1|H -2.5542 -0.5664 -0.4431,7-1|H 0.6705 -2.9969 -0.3821,2-1',
  '2,3-dihydroxy-2-methyl-propionaldehyde|C4H8O3|14079973|3d|15|14|O -0.1299 -0.424 1.4214|O 1.7539 1.1792 0.0069|O -1.7014 1.2577 0.0184|C -0.0024 -0.481 0.0093,0-1|C 1.4337 -0.1492 -0.3957,1-1,3-1|C -0.3818 -1.8885 -0.4398,3-1|C -0.972 0.5057 -0.6205,2-2,3-1|H 1.566 -0.2065 -1.4811,4-1|H 2.1523 -0.8245 0.081,4-1|H -0.3119 -2.0012 -1.5271,5-1|H -1.4093 -2.1288 -0.1419,5-1|H 0.2645 -2.6373 0.0319,5-1|H -0.9857 0.5203 -1.7248,6-1|H 0.0888 0.4775 1.7114,0-1|H 1.8272 1.1834 0.9761,1-1',
  '2,3-dihydroxy-2-methyl-propionamide|C4H9NO3|14926954|3d|17|16|O -0.6887 -0.6565 1.3988|O -1.684 1.4766 -0.1265|O 1.5059 0.7423 1.067|N 1.6063 0.4187 -1.1967|C -0.2906 -0.5261 0.0322,0-1|C -1.4084 0.2137 -0.7131,1-1,4-1|C -0.0599 -1.9394 -0.5015,4-1|C 1.0194 0.2707 0.0399,2-2,3-1,4-1|H -2.3353 -0.3691 -0.6682,5-1|H -1.1498 0.372 -1.7652,5-1|H -0.9466 -2.5636 -0.3427,6-1|H 0.1749 -1.9437 -1.5706,6-1|H 0.7662 -2.4269 0.0294,6-1|H -0.9277 0.2277 1.7264,0-1|H 1.1996 0.0408 -2.0458,3-1|H 2.4769 0.9292 -1.3005,3-1|H -2.403 1.8809 -0.6413,1-1',
  '2,3-dihydroxy-2-methyl-propionic acid|C4H8O4|560781|3d|16|15|O -0.7137 -0.7349 1.3778|O -1.6667 1.4813 -0.058|O 1.5145 0.4906 -1.1901|O 1.5574 0.6875 1.0669|C -0.2881 -0.5299 0.034,0-1|C -1.3959 0.2408 -0.6939,1-1,4-1|C -0.0247 -1.8982 -0.5899,4-1|C 1.0171 0.2629 0.0532,2-1,3-2,4-1|H -1.125 0.4483 -1.7341,5-1|H -2.3293 -0.3329 -0.6937,5-1|H 0.7911 -2.4168 -0.0724,6-1|H -0.9087 -2.5403 -0.5052,6-1|H 0.2447 -1.8201 -1.6485,6-1|H -0.0511 -1.2891 1.8246,0-1|H -1.8852 1.2908 0.8703,1-1|H 2.3431 1.0148 -1.1619,2-1',
  '2,3-dihydroxy-4-imino-butyric acid|C4H7NO4|20286143|3d|16|15|O -0.307 -1.6527 0.4975|O 0.6316 -0.0844 -1.6316|O -1.8264 1.5782 0.3214|O -2.5992 -0.4808 -0.2552|N 3.1279 0.5629 0.4771|C -0.321 -0.2323 0.579,0-1|C 0.8234 0.3031 -0.2805,1-1,5-1|C -1.6992 0.2376 0.1558,2-1,3-2,5-1|C 2.1699 -0.2316 0.1364,4-2,6-1|H -0.1685 0.033 1.6314,5-1|H 0.8372 1.3983 -0.2433,6-1|H 2.3234 -1.3232 0.1363,8-1|H -0.9415 -1.9904 1.1527,0-1|H 1.2942 0.3826 -2.1692,1-1|H -2.7182 1.8959 0.0643,2-1|H 3.9573 0.0103 0.7211,4-1',
  '2,3-dihydroxy-4-keto-but-3-enal|C4H4O4|23187183|3d|12|11|O 1.1511 1.4966 0.4604|O -0.4729 -0.6996 1.4454|O 2.6773 -0.6328 -0.2162|O -2.9686 -0.0285 -0.6079|C 0.565 0.5442 -0.4078,0-1|C -0.64 -0.0666 0.2333,1-1,4-1|C 1.5505 -0.5673 -0.6979,2-2,4-1|C -1.8623 -0.046 -0.2093,3-2,5-2|H 0.3108 1.0378 -1.3518,4-1|H 1.2075 -1.3301 -1.4195,6-1|H 1.8817 1.921 -0.0212,0-1|H -1.3307 -1.0437 1.7503,1-1',
  '2,3-dihydroxy-N-methyl-propionamide|C4H9NO3|17907809|3d|17|16|O 1.6632 -1.3287 -0.2527|O 1.6975 1.2092 0.9765|O -0.778 -1.2934 0.8315|N -1.4678 0.5115 -0.4565|C 0.8008 -0.2964 -0.7023,0-1|C 1.4606 1.0489 -0.4186,1-1,4-1|C -0.5508 -0.4275 -0.0106,2-2,3-1,4-1|C -2.8255 0.5764 0.0327,3-1|H 0.6569 -0.4168 -1.7821,4-1|H 2.434 1.0964 -0.9187,5-1|H 0.8501 1.8886 -0.7634,5-1|H -1.2085 1.1484 -1.2036,3-1|H -3.4627 0.0066 -0.6482,7-1|H -3.1403 1.6224 0.0406,7-1|H -2.8954 0.1565 1.0393,7-1|H 1.2814 -2.1752 -0.5419,0-1|H 2.1296 2.0723 1.0949,1-1',
  '2,3-dihydroxybutyraldehyde|C4H8O3|279506|3d|15|14|O 0.9074 1.2998 -0.6902|O -0.2705 -1.3051 -0.7351|O -2.3904 0.2753 -0.2065|C 1.052 0.3693 0.3786,0-1|C -0.1908 -0.5218 0.4415,1-1,3-1|C 2.3581 -0.4014 0.2117,3-1|C -1.4658 0.2838 0.6,2-2,4-1|H 1.1117 0.9621 1.2987,3-1|H -0.1176 -1.201 1.2982,4-1|H 3.2066 0.2911 0.1999,5-1|H 2.3835 -0.9406 -0.7412,5-1|H 2.5017 -1.1173 1.0265,5-1|H -1.5278 0.8915 1.5194,6-1|H 0.8378 0.7918 -1.5167,0-1|H -0.9949 -1.9427 -0.6149,1-1',
  '2,3-dihydroxybutyramide|C4H9NO3|443073|3d|17|16|O 1.1128 0.6203 1.353|O 0.2664 -1.6939 -0.1076|O -2.0655 -0.6045 0.6046|N -1.6905 1.324 -0.5873|C 1.1451 0.5566 -0.0731,0-1|C 0.0367 -0.3753 -0.5795,1-1,4-1|C 2.5334 0.0926 -0.4991,4-1|C -1.3384 0.0803 -0.1109,2-2,3-1,5-1|H 0.99 1.5762 -0.4404,4-1|H 0.0423 -0.4017 -1.6756,5-1|H 2.782 -0.8833 -0.0683,6-1|H 3.2935 0.7931 -0.1359,6-1|H 2.6126 0.0283 -1.5885,6-1|H 1.2242 -0.2845 1.6919,0-1|H -0.3835 -2.2759 -0.5375,1-1|H -1.0945 1.8619 -1.2079,3-1|H -2.5851 1.7381 -0.3473,3-1',
  '2,3-dihydroxybutyric acid|C4H8O4|250402|3d|16|15|O 1.7048 1.2198 0.3516|O -0.3167 -1.8117 0.6058|O -1.0579 1.6561 0.087|O -2.0236 -0.2458 -0.6844|C 1.3538 -0.1552 0.194,0-1|C -0.0562 -0.4156 0.7343,1-1,4-1|C 1.5474 -0.5547 -1.2617,4-1|C -1.1515 0.3071 -0.0266,2-1,3-2,5-1|H 2.0675 -0.7402 0.7873,4-1|H -0.1331 -0.1412 1.7922,5-1|H 1.3328 -1.6145 -1.4269,6-1|H 2.5805 -0.3611 -1.5714,6-1|H 0.9118 0.0416 -1.9249,6-1|H 1.6016 1.4415 1.2928,0-1|H -1.1523 -1.9965 1.068,1-1|H -1.7655 2.1155 -0.4135,2-1',
  '2,3-dihydroxybutyrohydrazide|C4H10N2O3|317725|3d|19|18|O 1.2943 0.7143 -1.3761|O 1.0727 -1.6735 0.1886|O -1.4381 -1.2973 -0.6042|N -1.6113 0.7533 0.4742|N -2.9174 0.9485 0.0749,3-1|C 1.3099 0.7268 0.0516,0-1|C 0.483 -0.4473 0.5919,1-1,5-1|C 2.7617 0.6761 0.5142,5-1|C -0.9547 -0.4009 0.0849,2-2,3-1,6-1|H 0.8859 1.6847 0.3716,5-1|H 0.4632 -0.431 1.6872,6-1|H 2.8307 0.6748 1.6061,7-1|H 3.3101 1.544 0.1318,7-1|H 3.2756 -0.2092 0.1247,7-1|H 0.3856 0.9019 -1.6655,0-1|H 1.1679 -1.6542 -0.7792,1-1|H -1.187 1.4544 1.0729,3-1|H -2.9446 1.8375 -0.4227,4-1|H -3.4687 1.0832 0.9214,4-1',
  '2,3-dihydroxypropionaldehyde|C3H6O3|751|3d|12|11|O -0.7091 1.5701 0.0377|O 2.0735 -0.7647 -0.0526|O -1.9191 -0.8174 0.2757|C 0.0299 0.4521 -0.4173,0-1|C 1.3224 0.3612 0.3784,1-1,3-1|C -0.7976 -0.8014 -0.2219,2-2,3-1|H 0.2236 0.5586 -1.4892,3-1|H 1.1225 0.2469 1.4496,4-1|H 1.9269 1.2662 0.2566,4-1|H -0.338 -1.7367 -0.5855,5-1|H -0.8275 1.4861 0.9994,0-1|H 2.27 -0.6413 -0.9969,1-1',
  '2,3-dihydroxypropionic acid methyl ester|C4H8O4|140003|3d|16|15|O -1.6121 -1.3368 -0.2247|O 1.4088 0.5503 -0.5072|O -1.6703 1.1439 0.9989|O 0.8368 -1.2461 0.8188|C -0.7849 -0.2938 -0.7215,0-1|C -1.4593 1.0328 -0.4012,2-1,4-1|C 0.5653 -0.4155 -0.0388,1-1,3-2,4-1|C 2.7157 0.5651 0.0757,1-1|H -0.6619 -0.4295 -1.8007,4-1|H -2.44 1.0816 -0.8859,5-1|H -0.8558 1.8832 -0.7332,5-1|H -1.2304 -2.1801 -0.5231,0-1|H -2.1087 1.9978 1.155,2-1|H 3.2303 -0.3797 -0.1239,7-1|H 2.648 0.7492 1.1521,7-1|H 3.2838 1.3782 -0.3841,7-1',
  '2,3-dihydroxypropionyl chloride|C3H5ClO3|23616403|3d|12|11|Cl 1.8595 -1.2991 0.357|O -0.9371 1.5143 0.4171|O -1.6204 -0.8018 -1.0077|O 1.3534 1.0129 -0.8333|C -0.3288 0.2693 0.7292,1-1|C -1.3065 -0.8462 0.3802,2-1,4-1|C 0.98 0.1507 -0.0425,0-1,3-2,4-1|H -0.1055 0.2698 1.8009,4-1|H -0.9104 -1.8376 0.6171,5-1|H -2.2438 -0.7039 0.9289,5-1|H -1.2104 1.4881 -0.5161,1-1|H -2.2564 -1.5171 -1.1791,2-1',
  '2,3-dihydroxysuccinaldehyde|C4H6O4|10129936|3d|14|13|O 0.5345 -1.338 0.633|O -0.5293 1.3302 0.6434|O 2.752 0.1783 0.3686|O -2.7515 -0.1821 0.3694|C 0.5835 -0.4832 -0.4949,0-1|C -0.5896 0.4944 -0.4979,1-1,4-1|C 1.901 0.2635 -0.5108,2-2,4-1|C -1.9007 -0.2631 -0.5108,3-2,5-1|H 0.5554 -1.1178 -1.3872,4-1|H -0.5541 1.1317 -1.3883,5-1|H 2.0696 0.9038 -1.3941,6-1|H -2.066 -0.9057 -1.393,7-1|H 0.4755 -0.7798 1.4273,0-1|H -1.2323 1.9966 0.5563,1-1',
  '2,3-dihydroxysuccinohydrazide|C4H10N4O4|245684|3d|22|21|O -0.1057 -1.2102 1.4095|O 0.1072 -1.207 -1.4333|O -2.6563 -0.9654 0.7417|O 2.6505 -0.9809 -0.7129|N -2.316 1.0731 -0.3169|N 2.3172 1.0768 0.3127|N -3.6482 1.2188 -0.6457,4-1|N 3.6513 1.2308 0.6284,5-1|C -0.4121 -0.0529 0.644,0-1|C 0.4144 -0.0646 -0.6474,1-1,8-1|C -1.9145 -0.0552 0.3792,2-2,4-1,8-1|C 1.9122 -0.0633 -0.3593,3-2,5-1,9-1|H -0.178 0.824 1.258,8-1|H 0.1924 0.8192 -1.2564,9-1|H -0.5491 -1.1183 2.2704,0-1|H 0.5662 -1.109 -2.2851,1-1|H -1.6777 1.8196 -0.5726,4-1|H 1.6805 1.8293 0.5547,5-1|H -3.9574 2.1023 -0.2426,6-1|H -3.6914 1.3405 -1.6566,6-1|H 3.9569 2.1054 0.2038,7-1|H 3.7018 1.3746 1.6361,7-1',
  '2,3-dihydroxysuccinonitrile|C4H4N2O2|22753607|3d|12|11|O -0.7051 0.8719 1.6818|O 0.7051 0.8722 -1.6816|N -2.1023 -1.2996 -0.5249|N 2.1022 -1.2998 0.5246|C -0.7226 0.802 0.2573,0-1|C 0.7227 0.802 -0.2571,1-1,4-1|C -1.4928 -0.3744 -0.18,2-3,4-1|C 1.4928 -0.3744 0.1798,3-3,5-1|H -1.2263 1.7035 -0.1127,4-1|H 1.2264 1.7034 0.1131,5-1|H -1.6252 0.9634 1.9838,0-1|H 1.6253 0.9637 -1.9836,1-1',
  '2,3-diimino-3-isocyano-propionitrile|C4H2N4|23568533|3d|10|9|N -1.9505 -0.0050 -2.0E-4|N -0.3887 -1.7875 4.0E-4|N 0.3993 1.6963 5.0E-4|N 3.0682 -0.2572 1.0E-4|C -0.5905 -0.5142 -1.0E-4,0-1,1-2|C 0.5625 0.4184 -4.0E-4,2-2,4-1|C 1.9485 0.0475 -4.0E-4,3-3,5-1|C -3.0487 0.4017 0,0-3|H -1.2961 -2.2665 6.0E-4,1-1|H 1.287 2.2098 7.0E-4,2-1',
  '2,3-diiminobutyric acid|C4H6N2O2|19900864|3d|14|13|O 1.1236 -1.3812 0.7481|O 2.405 0.1907 -0.3279|N -1.4862 -0.965 -1.1227|N 0.1295 1.8041 -0.0776|C -1.2839 -0.1343 -0.1569,2-2|C 0.0601 0.5144 -0.0504,3-2,4-1|C -2.298 0.2026 0.8887,4-1|C 1.35 -0.2314 0.0987,0-1,1-2,5-1|H -2.5835 1.2538 0.7964,6-1|H -3.1911 -0.4177 0.7765,6-1|H -1.8709 0.031 1.8806,6-1|H -2.4376 -1.3444 -1.0753,2-1|H 1.1017 2.1196 0.0076,3-1|H 1.9424 -1.9078 0.8684,0-1',
  '2,3-diiminosuccinonitrile|C4H2N4|119924|3d|10|9|N 1.4216 1.6417 0.0060|N -1.4212 1.6418 -0.0061|N 2.2344 -1.5706 -0.0024|N -2.2348 -1.5702 0.0023|C 0.7393 0.5492 -8.0E-4,0-2|C -0.7392 0.5492 8.0E-4,1-2,4-1|C 1.568 -0.6206 -0.0017,2-3,4-1|C -1.5681 -0.6204 0.0017,3-3,5-1|H 2.4335 1.4757 0.0065,0-1|H -2.4332 1.476 -0.0065,1-1',
  '2,3-diketobutyraldehyde|C4H4O3|46204396|3d|11|10|O -1.7909 -0.2179 -0.8882|O 0.213 -1.7869 0.4482|O 1.7905 1.1262 -0.3885|C -0.9842 0.1673 -0.0545,0-2|C -1.1842 1.3638 0.8248,3-1|C 0.2925 -0.6122 0.1198,1-2,3-1|C 1.6633 -0.0404 -0.0616,2-2,5-1|H -0.5553 2.1883 0.4827,4-1|H -2.2323 1.6734 0.7829,4-1|H -0.9429 1.1078 1.8597,4-1|H 2.4952 -0.7389 0.1191,6-1',
  '2,3-diketobutyric acid amino ester|C4H5NO4|22065228|3d|14|13|O -1.5505 -0.1179 -0.8537|O 2.7251 0.0973 -0.3139|O 0.66 1.778 -0.1774|O -1.3741 0.153 1.4566|N -2.9253 -0.5164 -0.5998,0-1|C 1.621 -0.3597 -0.057,1-2|C 0.4545 0.5893 0.0201,2-2,5-1|C 1.3444 -1.808 0.2091,5-1|C -0.9552 0.1843 0.3161,0-1,3-2,6-1|H 0.6331 -2.1927 -0.5258,7-1|H 2.275 -2.3763 0.1224,7-1|H 0.9533 -1.9323 1.2219,7-1|H -3.4227 0.125 -1.2158,4-1|H -2.9427 -1.428 -1.0547,4-1',
  '2,3-diketobutyric acid|C4H4O4|3844764|3d|12|11|O 2.0788 0.5239 0.8595|O -2.3762 0.3948 -0.0846|O -0.2416 1.6513 -0.4062|O -1.2242 -1.5311 0.4109|C 1.3508 -0.0134 0.0378,0-2|C -0.0645 0.4823 -0.095,2-2,4-1|C 1.7627 -1.1533 -0.8427,4-1|C -1.2857 -0.3545 0.1203,1-1,3-2,5-1|H 2.8531 -1.2367 -0.8416,6-1|H 1.3318 -2.0856 -0.4713,6-1|H 1.4338 -0.9669 -1.8684,6-1|H -3.2057 -0.1151 0.0344,1-1',
  '2,3-diketobutyronitrile|C4H3NO2|18719616|3d|10|9|O -2.1675 0.3397 0|O 0.077 1.7636 -5.0E-4|N 2.529 -0.5597 1.0E-4|C -0.9862 -1.7576 -5.0E-4|C -1.1028 -0.2623 6.0E-4,0-2,3-1|C 0.1723 0.5444 3.0E-4,1-2,4-1|C 1.4781 -0.0681 -1.0E-4,2-3,5-1|H -0.4608 -2.0927 0.8972,3-1|H -1.9877 -2.1976 7.0E-4,3-1|H -0.4633 -2.0915 -0.9001,3-1',
  '2,3-diketopropionamide|C3H3NO3|20141078|3d|10|9|O 1.809 -0.0603 0.8793|O -0.0855 -1.7858 -0.3926|O -1.8486 1.0488 0.3633|N 1.0276 1.2822 -0.8541|C 0.9833 0.2404 0.0334,0-2,3-1|C -0.2416 -0.6068 -0.1114,1-2,4-1|C -1.644 -0.1185 0.082,2-2,5-1|H 0.2917 1.4499 -1.5329,3-1|H 1.8098 1.9284 -0.8627,3-1|H -2.4293 -0.8793 -0.0494,6-1',
  '2,3-diketopropionic acid|C3H2O4|3844765|3d|9|8|O -2.1258 -0.0869 -5.0E-4|O -0.1935 -1.7956 1.0E-4|O -0.6257 1.6393 3.0E-4|O 2.0591 0.7752 -1.0E-4|C 0.1546 -0.6236 5.0E-4,1-2|C -0.9003 0.4564 1.0E-4,0-1,2-2,4-1|C 1.6316 -0.3649 -4.0E-4,3-2,4-1|H 2.2639 -1.2669 -0.0013,6-1|H -2.8333 0.5926 -9.0E-4,0-1',
  '2,3-diketopropionyl chloride|C3HClO3|22451101|3d|8|7|Cl -1.7184 0.6454 -1.2612|O 0.2418 -1.8053 -0.1736|O -1.3166 0.3106 1.3576|O 1.777 1.2477 0.0235|C 0.3117 -0.5932 -0.0396,1-2|C -0.9612 0.1532 0.199,0-1,2-2,4-1|C 1.6656 0.0416 -0.1056,3-2,4-1|H 2.5037 -0.6527 -0.2738,6-1',
  '2,3-diketosuccinaldehyde|C4H2O4|13796889|3d|10|9|O 1.0701 1.4719 -0.9409|O -1.0707 1.4715 0.9409|O 1.3915 -1.479 0.7617|O -1.3907 -1.4795 -0.7616|C 0.7071 0.5364 -0.2442,0-2|C -0.7074 0.5361 0.2442,1-2,4-1|C 1.7106 -0.5284 0.0703,2-2,4-1|C -1.7104 -0.529 -0.0704,3-2,5-1|H 2.7112 -0.3752 -0.3635,6-1|H -2.7111 -0.3762 0.3634,7-1',
  '2,3-diketosuccinamide|C4H4N2O4|22556374|3d|14|13|O 1.3257 1.8016 0.0981|O -1.327 1.8009 -0.0985|O 2.4159 -0.6963 -0.7764|O -2.4168 -0.6973 0.7754|N 1.3132 -1.315 1.1767|N -1.3107 -1.3154 -1.1764|C 0.7486 0.7254 0.056,0-2|C -0.7492 0.7251 -0.0551,1-2,6-1|C 1.5876 -0.514 0.1005,2-2,4-1,6-1|C -1.5873 -0.515 -0.1003,3-2,5-1,7-1|H 0.6089 -1.0763 1.8677,4-1|H 1.8164 -2.1838 1.3227,4-1|H -0.6057 -1.0761 -1.8663,5-1|H -1.813 -2.1846 -1.3234,5-1',
  '2,3-diketosuccinonitrile|C4N2O2|24974570|3d|8|7|O 1.3288 -1.667 -0.0037|O -1.3288 -1.667 0.0037|N 2.1252 1.6209 0.0027|N -2.1252 1.621 -0.0026|C 0.7517 -0.5894 -0.0021,0-2|C -0.7516 -0.5895 0.0021,1-2,4-1|C 1.5127 0.6356 5.0E-4,2-3,4-1|C -1.5127 0.6355 -6.0E-4,3-3,5-1',
  '2,3-dimethyl-1-nitro-isourea|C3H7N3O3|10942466|3d|16|15|O -1.7053 -0.8404 -0.2293|O 2.8766 -0.6197 -0.0309|O 1.7316 1.2491 0.1359|N 0.6148 -0.6183 -0.1162|N -0.8646 1.2713 0.0386|N 1.8243 0.0243 0.0010,1-1,2-2,3-1|C -0.6325 0.0036 -0.0937,0-1,3-1,4-2|C -1.5947 -2.1873 0.2582,0-1|C -2.2502 1.7173 0.0364,4-1|H 0.6175 -1.6226 -0.2705,3-1|H -0.998 -2.2369 1.1745,7-1|H -1.1797 -2.8293 -0.5236,7-1|H -2.6038 -2.5381 0.492,7-1|H -2.275 2.8046 0.1577,8-1|H -2.8131 1.2811 0.8683,8-1|H -2.7459 1.481 -0.9109,8-1',
  '2,3-dimethylisourea|C3H8N2O|21191966|3d|14|13|O -0.6435 0.62 0.4787|N 1.2774 -0.4721 -0.1901|N -0.8621 -1.5612 -0.0126|C 0.0119 -0.5083 0.0642,0-1,1-2,2-1|C -1.7265 1.1095 -0.3271,0-1|C 1.9429 0.8121 -0.0131,1-1|H -1.6325 2.1963 -0.3975,4-1|H -2.6726 0.866 0.1634,4-1|H -1.7034 0.6871 -1.3368,4-1|H 1.8707 1.1639 1.0215,5-1|H 1.539 1.5702 -0.6924,5-1|H 3.0061 0.6965 -0.246,5-1|H -0.5484 -2.4799 -0.3063,2-1|H -1.8382 -1.4663 0.2452,2-1',
  '2,3-dinitrobutane|C4H8N2O4|13184733|3d|18|17|O 2.6258 0.5508 0.7928|O -2.5241 -0.5488 -0.9303|O 2.1482 -0.2661 -1.1969|O -2.2037 0.1077 1.1483|N 1.866 0.0114 -0.0232,0-1,2-2|N -1.8489 -0.0308 -0.0305,1-1,3-2|C 0.5084 -0.3541 0.4495,4-1|C -0.4904 0.4457 -0.3873,5-1,6-1|C 0.4033 -1.8709 0.3673,6-1|C -0.4846 1.9552 -0.1898,7-1|H 0.4548 -0.056 1.5051,6-1|H -0.3666 0.2322 -1.4575,7-1|H 1.2429 -2.3559 0.8792,8-1|H 0.4001 -2.2243 -0.6703,8-1|H -0.5145 -2.2319 0.8426,8-1|H -1.2995 2.4331 -0.746,9-1|H -0.5969 2.2303 0.8651,9-1|H 0.4547 2.3911 -0.5458,9-1',
  '2,3-dinitrosuccinonitrile|C4H2N4O4|22753617|3d|14|13|O 2.424 1.0955 -0.8342|O -2.3419 -1.08 0.9551|O 2.1401 0.348 1.2188|O -2.1691 -0.4166 -1.1389|N 1.8206 0.4401 0.0259,0-1,2-2|N -1.7876 -0.4587 0.0386,1-1,3-2|N 0.8964 -2.8772 -0.1047|N -0.9719 2.8858 -0.0472|C 0.5963 -0.2805 -0.4027,4-1|C -0.5729 0.3212 0.3828,5-1,8-1|C 0.763 -1.7316 -0.2341,6-3,8-1|C -0.797 1.7539 0.1406,7-3,9-1|H 0.4828 -0.0675 -1.4751,8-1|H -0.428 0.1712 1.4623,9-1',
  '2,4,4,4-tetrachlorobut-1-ene|C4H4Cl4|22598561|3d|12|11|Cl 2.5757 -0.1145 -1.0313|Cl 1.0736 -1.4816 1.033|Cl 1.2573 1.427 1.0424|Cl -2.3035 -1.3417 0.0443|C -0.135 0.0686 -0.916|C 1.1036 -0.0212 -2.0E-4,0-1,1-1,2-1,4-1|C -1.4795 0.1555 -0.2364,3-1,4-1|C -2.0923 1.3079 0.0642,6-2|H -0.0268 0.9476 -1.5688,4-1|H -0.1448 -0.7871 -1.6062,4-1|H -3.0772 1.3294 0.5193,7-1|H -1.6209 2.2632 -0.1415,7-1',
  '2,4,4,4-tetrafluorobut-1-ene|C4H4F4|11983797|3d|12|11|F -1.1357 1.2809 -0.2018|F -2.2276 -0.418 0.6176|F -1.0622 -0.6583 -1.2086|F 1.6286 1.2635 -0.0474|C 0.1164 -0.4444 0.8361|C -1.0823 -0.0532 -0.0018,0-1,1-1,2-1,4-1|C 1.4053 -0.0513 0.1818,3-1,4-1|C 2.3576 -0.9192 -0.1759,6-2|H 0.0541 0.0512 1.8114,4-1|H 0.0861 -1.5237 1.0251,4-1|H 3.2728 -0.5695 -0.6409,7-1|H 2.2437 -1.9854 -0.0144,7-1',
  '2,4,4-trifluorobut-1-ene|C4H5F3|21096887|3d|12|11|F -1.5652 -1.0424 0.0918|F -1.3933 1.0199 0.7818|F 1.1352 -1.3072 0.3527|C -0.0229 0.354 -1.0227|C -1.3637 0.2328 -0.3214,0-1,1-1,3-1|C 1.1124 -0.0415 -0.1259,2-1,3-1|C 2.0974 0.7844 0.2436,5-2|H -0.0098 -0.3029 -1.8994,3-1|H 0.1075 1.384 -1.3736,3-1|H -2.1899 0.5203 -0.9774,4-1|H 2.8872 0.4376 0.9009,6-1|H 2.1344 1.8126 -0.0985,6-1',
  '2,4,4-trihydroxybutyramide|C4H9NO4|19069873|3d|18|17|O -0.5499 1.7333 -0.0439|O 2.9136 -0.4956 0.9472|O 2.2594 -0.0384 -1.25|O -2.7944 0.4058 0.4899|N -1.9899 -1.5783 -0.3448|C 0.5848 -0.3296 0.4501|C -0.5251 0.3499 -0.3577,0-1,5-1|C 1.984 0.1978 0.1235,1-1,2-1,5-1|C -1.8825 -0.245 -0.0145,3-2,4-1,6-1|H 0.4034 -0.1986 1.5254,5-1|H 0.5742 -1.4126 0.2747,5-1|H -0.3621 0.2446 -1.4354,6-1|H 2.0489 1.2714 0.3328,7-1|H -0.6321 1.8237 0.921,0-1|H 3.7021 0.068 1.0239,1-1|H 2.9417 0.6001 -1.5182,2-1|H -1.2423 -2.0926 -0.7991,4-1|H -2.8478 -2.0899 -0.1666,4-1',
  '2,4-diamino-2-hydroxy-4-keto-butyric acid|C4H8N2O4|23500396|3d|18|17|O 0.4986 -0.752 1.5674|O 1.4302 0.8516 -1.5269|O 1.5524 1.5102 0.6351|O -1.4665 1.0245 0.7474|N 1.5735 -1.7322 -0.2975|N -3.0029 -0.0667 -0.5708|C 0.6465 -0.6962 0.153,0-1,4-1|C -0.7336 -0.9184 -0.479,6-1|C 1.2513 0.6599 -0.1947,1-1,2-2,6-1|C -1.7496 0.1194 -0.0342,3-2,5-1,7-1|H -0.678 -0.8873 -1.5742,7-1|H -1.1291 -1.8993 -0.1839,7-1|H 2.4924 -1.5796 0.1155,4-1|H 1.6944 -1.6785 -1.3081,4-1|H 1.391 -0.8283 1.9456,0-1|H -3.2102 -0.827 -1.2103,5-1|H -3.7674 0.5601 -0.3429,5-1|H 1.8186 1.7312 -1.7209,1-1',
  '2,4-diamino-3-hydroxy-4-keto-butyric acid|C4H8N2O4|4471902|3d|18|17|O 0.2758 -1.6137 1.004|O -0.8523 1.9663 -0.1572|O 2.1741 0.2731 1.0769|O -2.0666 0.512 1.0978|N -1.7703 -1.323 -0.9839|N 2.0446 0.6915 -1.1789|C -0.7273 -0.3127 -0.7791,4-1|C 0.5501 -0.9649 -0.2286,0-1,6-1|C 1.6713 0.0454 -0.0209,2-2,5-1,7-1|C -1.2994 0.7259 0.1698,1-1,3-2,6-1|H -0.5427 0.1649 -1.7481,6-1|H 0.9111 -1.7259 -0.9323,7-1|H -1.4289 -2.0399 -1.6231,4-1|H -2.5751 -0.8955 -1.4413,4-1|H 1.0719 -2.1125 1.2559,0-1|H 1.6385 0.4745 -2.083,5-1|H 2.7743 1.3964 -1.1681,5-1|H -1.2146 2.6547 0.4405,1-1',
  '2,4-diamino-3-imino-4-keto-butyric acid|C4H7N3O3|22352987|3d|17|16|O 1.5634 -1.6916 -0.2157|O 2.8889 0.1461 -0.1522|O -2.8778 0.4878 0.2003|N 0.9183 1.7111 0.8795|N -0.5696 0.8408 -1.5477|N -1.8005 -1.5639 0.4215|C 0.5736 0.3198 0.5916,3-1|C -0.6034 0.3625 -0.3485,4-2,6-1|C 1.8034 -0.3807 0.0535,0-1,1-2,6-1|C -1.8963 -0.232 0.1177,2-2,5-1,7-1|H 0.2976 -0.1648 1.5342,6-1|H 1.677 1.7406 1.5604,3-1|H 0.1274 2.1743 1.3268,3-1|H -1.4838 0.7472 -2.003,4-1|H -0.9354 -2.0853 0.3211,5-1|H -2.606 -2.0819 0.7568,5-1|H 2.3567 -2.1413 -0.5773,0-1',
  '2,4-diamino-3-keto-butyric acid|C4H8N2O3|13041226|3d|17|16|O 0.8221 -0.6418 1.1902|O -1.6307 -1.5243 -0.6484|O -2.6464 0.1464 0.4998|N -0.6018 1.8836 0.0545|N 3.2384 -0.3552 0.0464|C -0.4443 0.5333 -0.4792,3-1|C 0.8356 -0.0243 0.1245,0-2,5-1|C 2.1122 0.2477 -0.6517,4-1,6-1|C -1.685 -0.2655 -0.136,1-1,2-2,5-1|H -0.3614 0.5711 -1.5707,5-1|H 2.0224 -0.1862 -1.6516,7-1|H 2.2646 1.327 -0.7361,7-1|H -1.4302 2.3167 -0.3532,3-1|H 0.1842 2.4636 -0.2378,3-1|H 3.0854 -1.3576 0.1497,4-1|H 3.305 0.0254 0.9895,4-1|H -2.4384 -2.0394 -0.4372,1-1',
  '2,4-diamino-4-keto-butyric acid amino ester|C4H9N3O3|18413815|3d|19|18|O 1.1852 -1.1134 -0.5312|O 2.0516 0.3999 0.9917|O -1.9064 -0.7534 -1.1131|N 0.7342 2.3801 -0.4139|N -2.7215 -0.7103 1.0389|N 2.2021 -2.0073 -0.0014,0-1|C 0.1954 1.0197 -0.465,3-1|C -1.0763 0.9408 0.3828,6-1|C 1.2656 0.0984 0.1016,0-1,1-2,6-1|C -1.9298 -0.2545 0.0095,2-2,4-1,7-1|H 0.0174 0.7728 -1.5173,6-1|H -0.8329 0.9031 1.4519,7-1|H -1.7082 1.8233 0.2188,7-1|H 0.0474 3.0344 -0.7872,3-1|H 1.5488 2.4482 -1.0233,3-1|H -2.7275 -0.2743 1.9554,4-1|H -3.3377 -1.5061 0.9096,4-1|H 1.9894 -2.0117 0.9951,5-1|H 3.0576 -1.4716 -0.1406,5-1',
  '2,4-diamino-4-keto-butyric acid|C4H8N2O3|236|3d|17|16|O 0.6999 -1.5909 0.8957|O 2.0189 -0.9167 -0.8203|O -2.1454 -0.6099 -1.0603|N 1.7805 1.6835 0.0853|N -2.1032 0.1565 1.1081|C 0.699 0.7437 0.3906,3-1|C -0.5175 1.0666 -0.4797,5-1|C 1.2275 -0.6457 0.074,0-1,1-2,5-1|C -1.6597 0.1129 -0.1934,2-2,4-1,6-1|H 0.4822 0.8128 1.4611,5-1|H -0.8691 2.0889 -0.2946,6-1|H -0.2732 0.9867 -1.5466,6-1|H 2.0355 1.6193 -0.8994,3-1|H 2.6134 1.4403 0.6199,3-1|H -1.7155 0.7905 1.799,4-1|H -2.866 -0.437 1.417,4-1|H 1.0342 -2.4881 0.6824,0-1',
  '2,4-diaminobutan-1-ol|C4H12N2O|13848132|3d|19|18|O -2.1518 1.4397 -0.1518|N -0.5962 -1.8859 0.1017|N 2.9956 0.64 0.2083|C -0.6861 -0.4794 -0.2904,1-1|C 0.5353 0.3326 0.194,3-1|C 1.8929 -0.1401 -0.339,2-1,4-1|C -1.9898 0.0931 0.2771,0-1,3-1|H -0.721 -0.4156 -1.3851,3-1|H 0.4027 1.3844 -0.0914,4-1|H 0.5607 0.3145 1.2926,4-1|H 1.9046 -0.0684 -1.4322,5-1|H 2.0629 -1.1886 -0.0759,5-1|H -1.9878 0.078 1.3729,6-1|H -2.8546 -0.4786 -0.0777,6-1|H 0.1992 -2.3242 -0.3599,1-1|H -1.4212 -2.3874 -0.2251,1-1|H 2.8802 1.6206 -0.0443,2-1|H 3.8701 0.3358 -0.2176,2-1|H -2.9867 1.7616 0.2286,0-1',
  '2,4-diaminobutan-2-ol|C4H12N2O|22023837|3d|19|18|O -1.0431 -0.4264 1.3503|N -1.1239 -1.116 -0.9272|N 2.926 0.2586 -0.084|C -0.9127 -3.0E-4 -0.0057,0-1,1-1|C 0.4968 0.5976 -0.1909,3-1|C 1.6325 -0.3871 0.1165,2-1,4-1|C -1.9756 1.0735 -0.259,3-1|H 0.6061 0.9785 -1.2156,4-1|H 0.6061 1.4599 0.4817,4-1|H 1.5712 -1.2654 -0.5344,5-1|H 1.5682 -0.733 1.1533,5-1|H -1.9202 1.4717 -1.278,6-1|H -2.9846 0.6758 -0.0971,6-1|H -1.8597 1.907 0.4437,6-1|H -1.0451 -0.7899 -1.8899,1-1|H -2.0744 -1.4694 -0.8252,1-1|H -1.8797 -0.9173 1.4157,0-1|H 3.0138 0.5568 -1.0547,2-1|H 3.67 -0.4196 0.0748,2-1',
  '2,4-diaminobutyraldehyde|C4H10N2O|19429673|3d|17|16|O 1.0745 -1.7628 0.3186|N 1.7062 1.5421 0.2255|N -2.9171 -0.0555 0.2289|C -0.5503 0.5841 0.338|C 0.8087 0.5569 -0.373,1-1,3-1|C -1.6479 -0.0919 -0.4897,2-1,3-1|C 1.5259 -0.7729 -0.2483,0-2,4-1|H -0.8518 1.6264 0.5118,3-1|H -0.478 0.1096 1.3257,3-1|H 0.6897 0.7797 -1.439,4-1|H -1.7624 0.4176 -1.4527,5-1|H -1.3876 -1.1352 -0.6939,5-1|H 1.2856 2.4691 0.1685,1-1|H 2.5704 1.5938 -0.3132,1-1|H 2.5107 -0.8263 -0.7466,6-1|H -3.6476 -0.4597 -0.3556,2-1|H -3.1888 0.9123 0.3971,2-1',
  '2,4-diaminobutyramidine|C4H12N4|19004808|3d|20|19|N 1.2108 1.8908 0.0282|N -3.1556 -0.3693 -0.1927|N 1.7266 -1.3677 0.8692|N 1.3336 -0.6675 -1.3449|C 0.4524 0.7151 0.4591,0-1|C -0.9909 0.7781 -0.0612,4-1|C -1.7882 -0.477 0.3039,1-1,5-1|C 1.2112 -0.5024 -0.0615,2-1,3-2,4-1|H 0.4364 0.6914 1.5552,4-1|H -1.4884 1.6643 0.3549,5-1|H -0.9916 0.8993 -1.1532,5-1|H -1.3304 -1.3733 -0.1265,6-1|H -1.8117 -0.6026 1.3916,6-1|H 2.1271 1.8892 0.4752,0-1|H 0.7406 2.7364 0.3491,0-1|H -3.6598 -1.2299 0.0165,1-1|H -3.1463 -0.2833 -1.2083,1-1|H 1.6136 -1.2153 1.8657,2-1|H 2.2396 -2.1959 0.5868,2-1|H 1.8651 -1.5281 -1.5164,3-1',
  '2,4-diaminobutyric acid|C4H10N2O2|470|3d|18|17|O 1.0306 1.6399 -0.7243|O 1.8454 0.5515 1.0905|N 1.2894 -1.8469 -0.1464|N -3.1271 0.2139 0.3789|C -0.9234 -0.8189 0.0722|C 0.4864 -0.6787 -0.516,2-1,4-1|C -1.8029 0.4035 -0.2036,3-1,4-1|C 1.2016 0.5357 0.0487,0-1,1-2,5-1|H -1.4018 -1.7164 -0.3424,4-1|H -0.8579 -0.9676 1.1593,4-1|H 0.4512 -0.6051 -1.6086,5-1|H -1.3711 1.3052 0.24,6-1|H -1.8971 0.5673 -1.2825,6-1|H 2.1982 -1.7955 -0.6058,2-1|H 0.8424 -2.6929 -0.4982,2-1|H -3.5711 -0.6038 -0.0372,3-1|H -3.7172 1.0105 0.1425,3-1|H 1.4839 2.4238 -0.3471,0-1',
  '2,4-dichloro-1,1,1,2-tetrafluoro-butane|C4H4Cl2F4|20384170|3d|14|13|Cl -0.1627 -1.8941 -0.8447|Cl 3.81 0.7335 -0.2013|F -0.1316 -0.7853 1.4679|F -1.4966 0.8085 -1.3642|F -2.5066 -0.3812 0.1579|F -1.483 1.4571 0.7203|C -0.1414 -0.4144 0.156,0-1,2-1|C 1.1102 0.4289 -0.1187,6-1|C -1.4136 0.3759 -0.0873,3-1,4-1,5-1,6-1|C 2.4154 -0.3288 0.114,1-1,7-1|H 1.0851 0.805 -1.1496,7-1|H 1.0938 1.3046 0.543,7-1|H 2.4904 -0.6769 1.1484,9-1|H 2.5208 -1.1873 -0.5533,9-1',
  '2,4-dichloro-1,1,3-trifluoro-butane|C4H5Cl2F3|21106161|3d|14|13|Cl 0.696 1.5924 1.025|Cl -3.5715 -0.2678 -0.2178|F -0.83 -1.0487 0.713|F 1.6925 -1.2136 0.5588|F 2.8233 0.2837 -0.55|C 0.4716 0.5551 -0.4205,0-1|C -0.859 -0.2046 -0.3572,2-1,5-1|C 1.6529 -0.3996 -0.5259,3-1,4-1,5-1|C -2.0758 0.7031 -0.2255,1-1,6-1|H 0.4784 1.234 -1.2793,5-1|H -0.9575 -0.829 -1.2531,6-1|H 1.5977 -1.0219 -1.4237,7-1|H -2.1391 1.4108 -1.0568,8-1|H -2.0749 1.2544 0.7177,8-1',
  '2,4-dichloro-4,4-difluoro-but-1-ene|C4H4Cl2F2|13596489|3d|12|11|Cl -2.6404 -0.0445 -0.7491|Cl 2.1304 -1.3889 0.0397|F -1.0603 1.0148 0.9632|F -0.9112 -1.1532 0.7826|C 0.0672 0.1476 -0.9324|C -1.0687 -0.0076 0.0731,0-1,2-1,3-1,4-1|C 1.4224 0.1591 -0.2788,1-1,4-1|C 2.0606 1.2727 0.1016,6-2|H -0.0667 1.086 -1.4865,4-1|H 0.0336 -0.6605 -1.6741,4-1|H 3.0291 1.2381 0.5896,7-1|H 1.6234 2.2513 -0.0674,7-1',
  '2,4-dichlorobut-1-ene|C4H6Cl2|12139043|3d|12|11|Cl 2.1324 0.5277 0.8446|Cl -1.5427 -1.2577 0.6648|C 0.2622 -0.1094 -1.0595|C 1.5183 -0.6293 -0.3616,0-1,2-1|C -0.9003 0.1359 -0.1377,1-1,2-1|C -1.4699 1.3327 0.0493,4-2|H -0.0419 -0.836 -1.8237,2-1|H 0.5128 0.8098 -1.6051,2-1|H 1.3406 -1.5809 0.1483,3-1|H 2.3149 -0.7866 -1.0954,3-1|H -2.32 1.4632 0.711,5-1|H -1.0952 2.2161 -0.4571,5-1',
  '2,4-difluorobut-1-ene|C4H6F2|21096888|3d|12|11|F -1.8913 -0.6433 0.1501|F 0.7071 -1.342 -0.1681|C -0.2432 0.8817 -0.5448|C -1.4996 0.6528 0.2783,0-1,2-1|C 0.879 -0.0020 -0.0897,1-1,2-1|C 2.048 0.4528 0.3742,4-2|H -0.4524 0.646 -1.5945,2-1|H 0.0391 1.9393 -0.4947,2-1|H -1.3329 0.8526 1.3414,3-1|H -2.3177 1.2867 -0.0756,3-1|H 2.8237 -0.2398 0.6818,5-1|H 2.2517 1.5147 0.456,5-1',
  '2,4-dihydrazino-4-keto-butyric acid|C4H10N4O3|6431767|3d|21|20|O -0.1876 1.8662 -1.0115|O 1.9919 0.331 1.475|O -1.8162 1.8679 0.5713|N -2.3161 -0.7855 -0.1039|N 1.9618 -0.6668 -0.6222|N -2.2574 -2.202 -0.246,3-1|N 3.2464 -0.2642 -0.925,4-1|C -0.9656 -0.254 -0.3087,3-1|C -0.0096 -0.8271 0.7424,7-1|C 1.4197 -0.3203 0.6048,1-2,4-1,8-1|C -1.0673 1.2549 -0.1762,0-1,2-2,7-1|H -0.6398 -0.4844 -1.3312,7-1|H 0.0488 -1.9217 0.6977,8-1|H -0.3483 -0.5648 1.7537,8-1|H -2.946 -0.4074 -0.8113,3-1|H 1.466 -1.2302 -1.3055,4-1|H -3.1769 -2.5916 -0.0424,5-1|H -2.0631 -2.4397 -1.2184,5-1|H -0.2327 2.8434 -0.9384,0-1|H 3.1913 0.2751 -1.788,6-1|H 3.7743 -1.1058 -1.1526,6-1',
  '2,4-dihydroxy-3-keto-butyraldehyde|C4H6O4|21537113|3d|14|13|O 1.431 1.4122 0.2654|O -2.887 -0.6018 -0.1834|O -1.0569 1.3009 -0.5937|O 2.547 -0.8733 -0.5766|C 0.7385 0.2279 0.6007,0-1|C -0.6757 0.3252 0.0534,2-2,4-1|C -1.605 -0.8333 0.3632,1-1,5-1|C 1.5083 -0.9579 0.0711,3-2,4-1|H 0.6795 0.1567 1.6916,4-1|H -1.695 -0.9366 1.4481,6-1|H -1.2063 -1.7507 -0.0757,6-1|H 1.097 -1.9483 0.3301,7-1|H 2.2068 1.4739 0.8486,0-1|H -3.4447 -1.3602 0.0601,1-1',
  '2,4-dihydroxybutanehydroxamic acid|C4H9NO4|24205104|3d|18|17|O -0.1157 2.3098 -0.1879|O 3.2181 -1.1245 0.1891|O -1.1516 0.0865 1.415|O -2.7718 -1.3696 -0.1835|N -1.7293 -0.5975 -0.7132,3-1|C 1.5167 0.5544 0.018|C 0.114 0.9373 -0.4591,0-1,5-1|C 1.8941 -0.895 -0.2768,1-1,5-1|C -0.9744 0.0986 0.1985,2-2,4-1,6-1|H 1.6092 0.7402 1.0967,5-1|H 2.2558 1.2272 -0.4367,5-1|H 0.0755 0.8161 -1.5484,6-1|H 1.8634 -1.0929 -1.3528,7-1|H 1.2256 -1.5933 0.2355,7-1|H -0.9562 2.5552 -0.6113,0-1|H -1.5364 -0.7038 -1.7024,4-1|H 3.4351 -2.0503 -0.0142,1-1|H -3.5138 -0.7495 -0.2853,3-1',
  '2,4-dihydroxybutyraldehyde|C4H8O3|10351660|3d|15|14|O 0.9721 -1.3602 -0.7193|O -2.8578 0.4544 -0.138|O 2.08 1.0944 -0.3991|C -0.8161 -0.513 0.661|C 0.6915 -0.6837 0.4897,0-1,3-1|C -1.4666 0.3526 -0.415,1-1,3-1|C 1.3969 0.6554 0.5206,2-2,4-1|H -1.2997 -1.4983 0.6493,3-1|H -1.0339 -0.078 1.6449,3-1|H 1.085 -1.2862 1.3156,4-1|H -1.0484 1.3634 -0.423,5-1|H -1.3425 -0.0929 -1.4069,5-1|H 1.2742 1.2326 1.4536,6-1|H 1.9267 -1.5447 -0.7381,0-1|H -3.2479 1.0063 -0.8371,1-1',
  '2,4-dihydroxybutyramide|C4H9NO3|18386929|3d|17|16|O 0.2817 -1.7283 -0.1526|O -3.2933 0.5132 0.3739|O 2.4584 -0.4132 0.6242|N 1.7696 1.5719 -0.3052|C -0.8937 0.3667 0.1796|C 0.2984 -0.3452 -0.4716,0-1,4-1|C -2.2408 -0.2035 -0.2548,1-1,4-1|C 1.6196 0.2383 0.0064,2-2,3-1,5-1|H -0.8811 1.4415 -0.0368,4-1|H -0.8231 0.2886 1.2729,4-1|H 0.2531 -0.2513 -1.5621,5-1|H -2.3298 -1.2575 0.0264,6-1|H -2.3624 -0.1161 -1.3393,6-1|H 0.2426 -1.8126 0.8155,0-1|H 1.0822 2.0902 -0.8423,3-1|H 2.6048 2.0784 -0.0308,3-1|H -4.1287 0.1212 0.0675,1-1',
  '2,4-dihydroxybutyric acid|C4H8O4|192742|3d|16|15|O 0.2629 -1.7112 -0.1653|O -3.2978 0.4882 0.407|O 1.7906 1.5311 -0.3193|O 2.4452 -0.4099 0.6578|C -0.883 0.3749 0.166|C 0.305 -0.3298 -0.4945,0-1,4-1|C -2.2397 -0.1712 -0.2732,1-1,4-1|C 1.6168 0.2281 0.0214,2-1,3-2,5-1|H -0.8512 1.4529 -0.0357,4-1|H -0.8106 0.2821 1.2582,4-1|H 0.2819 -0.2397 -1.5848,5-1|H -2.3826 -0.0193 -1.3476,6-1|H -2.325 -1.2431 -0.0688,6-1|H 0.2158 -1.7911 0.8029,0-1|H -3.1689 0.3428 1.3597,1-1|H 2.6444 1.8844 0.0101,2-1',
  '2,4-dihydroxybutyronitrile|C4H7NO2|19802062|3d|14|13|O -1.3964 -1.7184 0.1733|O 2.9449 0.318 0.2372|N -1.9116 1.6247 0.1887|C 0.7426 -0.6617 0.1991|C -0.671 -0.6222 -0.3824,0-1,3-1|C 1.656 0.427 -0.3536,1-1,3-1|C -1.3645 0.6327 -0.0624,2-3,4-1|H 0.707 -0.5856 1.2948,3-1|H 1.1922 -1.6458 0.0108,3-1|H -0.6275 -0.7679 -1.4674,4-1|H 1.2696 1.4257 -0.1294,5-1|H 1.7636 0.325 -1.4383,5-1|H -2.2679 -1.7432 -0.258,0-1|H 3.4948 1.0225 -0.1458,1-1',
  '2,4-diketobutyric acid|C4H4O4|150875|3d|12|11|O -0.1575 -1.3749 -0.0045|O 2.3293 -0.9627 0.0032|O 1.9862 1.3055 -0.0245|O -2.752 -0.5212 -0.0125|C -0.834 0.9671 0.0245|C 0.1323 -0.1881 0.0059,0-2,4-1|C 1.5945 0.1566 0.0113,1-1,2-2,5-1|C -2.2986 0.6177 -0.0033,3-2,4-1|H -0.6582 1.5515 0.9335,4-1|H -0.6387 1.5944 -0.8516,4-1|H -2.9809 1.4855 -0.0101,7-1|H 3.2919 -0.7755 -0.0178,1-1',
  '2-(1,1,2-triaminoethylamino)acetic acid|C4H12N4O2|21988721|3d|22|21|O 3.3245 0.2611 0.8249|O 2.5033 -0.0588 -1.2693|N -0.0238 -0.3421 -0.4356|N -2.2466 -0.6973 -1.16|N -1.6017 -1.5678 0.936|N -1.8889 2.0226 -0.1595|C -1.4172 -0.4371 0.0231,2-1,3-1,4-1|C -1.9435 0.8473 0.7105,5-1,6-1|C 0.9736 -0.0783 0.5934,2-1|C 2.3202 0.0505 -0.0635,0-1,1-2,8-1|H -2.9871 0.7104 1.025,7-1|H -1.38 1.0605 1.6264,7-1|H 0.2122 -1.2075 -0.9211,2-1|H 1.0226 -0.8981 1.3169,8-1|H 0.778 0.8674 1.1065,8-1|H -2.1282 0.0582 -1.8327,3-1|H -3.2311 -0.6976 -0.8971,3-1|H -2.5884 -1.656 1.1751,4-1|H -1.349 -2.4274 0.4508,4-1|H -2.2532 2.83 0.3449,5-1|H -2.5077 1.8873 -0.9575,5-1|H 4.1974 0.3244 0.382,0-1',
  '2-(1,1-dihydroxyethylamino)acetic acid|C4H9NO4|18694997|3d|18|17|O 1.968 -0.8184 1.1496|O 1.9073 -0.7613 -1.1908|O -3.1345 -0.8293 -0.0175|O -2.2962 1.2822 0.016|N 0.2518 0.4672 0.0572|C 1.6327 -0.0303 0.0050,0-1,1-1,4-1|C -0.7616 -0.5767 0.0086,4-1|C 2.5511 1.1957 -0.0182,5-1|C -2.1187 0.071 -0.01,2-1,3-2,6-1|H 0.1296 1.0209 0.9052,4-1|H -0.6973 -1.2234 0.8895,6-1|H -0.6648 -1.173 -0.9043,6-1|H 3.6058 0.8965 -0.0597,7-1|H 2.3637 1.8227 -0.8975,7-1|H 2.4327 1.8035 0.8863,7-1|H 2.9142 -0.7046 1.3392,0-1|H 2.8531 -0.6803 -1.3984,1-1|H -4.012 -0.3908 -0.0109,2-1',
  '2-(1,2-diaminoethoxy)-2-keto-acetic acid|C4H8N2O4|22328015|3d|18|17|O -0.2993 0.1369 0.2298|O 0.9873 -1.45 -0.8663|O 3.1428 -0.0744 -0.2853|O 1.8688 1.4876 0.7962|N -1.7285 -1.6491 0.8969|N -2.562 1.5766 -0.8089|C -1.55 -0.5358 -0.0366,0-1,4-1|C -2.6913 0.474 0.1417,5-1,6-1|C 0.8354 -0.424 -0.2327,0-1,1-2|C 1.9969 0.4581 0.165,2-1,3-2,8-1|H -1.5521 -0.9163 -1.0657,6-1|H -2.6736 0.8938 1.1545,7-1|H -3.6609 -0.013 -0.0092,7-1|H -0.9451 -2.294 0.8044,4-1|H -1.6959 -1.2969 1.8527,4-1|H -1.6707 2.0492 -0.6637,5-1|H -3.2873 2.2684 -0.624,5-1|H 3.0546 -0.9172 -0.7802,2-1',
  '2-(1,2-diaminoethoxy)ethanol|C4H12N2O2|25003860|3d|20|19|O 0.0065 0.085 -0.3448|O -3.5807 0.1507 0.2308|N 1.311 -1.9133 -0.0768|N 2.2959 1.6724 0.1807|C 1.147 -0.5058 0.2916,0-1,2-1|C 2.3917 0.2585 -0.179,3-1,4-1|C -1.2152 -0.2064 0.3214,0-1|C -2.3562 0.459 -0.4239,1-1,6-1|H 1.057 -0.4172 1.382,4-1|H 3.2994 -0.1644 0.2664,5-1|H 2.486 0.1969 -1.2696,5-1|H -1.3848 -1.2884 0.3637,6-1|H -1.1802 0.1645 1.3528,6-1|H -2.4024 0.1038 -1.4588,7-1|H -2.2229 1.5456 -0.4468,7-1|H 2.1461 -2.2894 0.3708,2-1|H 0.528 -2.4538 0.2867,2-1|H 3.1539 2.1489 -0.0943,3-1|H 2.2305 1.7633 1.1937,3-1|H -4.2892 0.5903 -0.2696,1-1',
  '2-(1,2-diaminoethylamino)ethanol|C4H13N3O|20239852|3d|21|20|O -3.6222 -0.1527 -0.2648|N -0.0019 -0.0794 0.3886|N 1.3255 1.9138 0.0607|N 2.3715 -1.6669 -0.1885|C 1.1661 0.4995 -0.2837,1-1,2-1|C 2.4365 -0.2486 0.1582,3-1,4-1|C -1.258 0.2105 -0.2873,1-1|C -2.4174 -0.4762 0.4168,0-1,6-1|H 1.0725 0.4048 -1.3728,4-1|H -0.033 0.2335 1.3578,1-1|H 2.5887 -0.1547 1.241,5-1|H 3.3154 0.1865 -0.3322,5-1|H -1.2252 -0.135 -1.3281,6-1|H -1.451 1.2893 -0.3232,6-1|H -2.5066 -0.1364 1.4542,7-1|H -2.2949 -1.5645 0.4088,7-1|H 0.4925 2.4289 -0.2184,2-1|H 1.3975 2.0119 1.0725,2-1|H 1.5699 -2.0935 0.2745,3-1|H 3.1979 -2.141 0.1732,3-1|H -4.345 -0.6033 0.2043,0-1',
  '2-(1,2-diaminoethylideneamino)acetic acid|C4H9N3O2|10488391|3d|18|17|O -2.9414 -0.8239 -0.5877|O -2.4502 0.9538 0.745|N 0.1873 0.728 -0.0656|N 2.1398 -1.5072 0.8361|N 2.4759 1.462 -0.1736|C 1.8895 -0.9004 -0.4636,3-1|C 1.4577 0.5358 -0.2175,2-2,4-1,5-1|C -0.6709 -0.4465 -0.148,2-1|C -2.0878 -0.0016 0.0749,0-1,1-2,7-1|H 1.2241 -1.508 -1.0752,5-1|H 2.8363 -0.8808 -1.0185,5-1|H -0.4629 -1.1971 0.6203,7-1|H -0.6493 -0.8711 -1.1583,7-1|H 2.8905 -1.0067 1.3111,3-1|H 2.4791 -2.4592 0.7032,3-1|H 2.279 2.4433 -0.0093,4-1|H 3.4485 1.1998 -0.2939,4-1|H -3.8772 -0.5579 -0.4618,0-1',
  '2-(1,2-dihydroxyethylamino)acetic acid|C4H9NO4|13075674|3d|18|17|O -1.5961 1.3486 0.5864|O -3.7302 -0.2291 -0.2111|O 3.4049 0.7011 -0.1937|O 2.4387 -1.2781 0.3648|N -0.0533 -0.3853 -0.0296|C -1.3691 0.2161 -0.2542,0-1,4-1|C -2.4569 -0.8161 0.0409,1-1,5-1|C 1.0244 0.5612 -0.2886,4-1|C 2.3376 -0.1184 -0.0151,2-1,3-2,7-1|H -1.4685 0.5614 -1.2899,5-1|H 0.0525 -1.1983 -0.6367,4-1|H -2.3577 -1.6997 -0.5974,6-1|H -2.4417 -1.1337 1.0892,6-1|H 0.9557 1.4271 0.3779,7-1|H 1.0139 0.887 -1.3339,7-1|H -1.3953 1.0705 1.4963,0-1|H -3.806 0.5568 0.3568,1-1|H 4.2516 0.248 0.0065,2-1',
  '2-(1-aminoethoxy)-2-keto-acetic acid|C4H7NO4|17996382|3d|16|15|O 0.5234 -0.4506 0.039|O -0.496 1.5915 0.438|O -2.8389 0.4797 0.0375|O -1.8281 -1.5348 -0.3546|N 2.7878 -1.0006 0.5484|C 1.8503 0.0767 0.2396,0-1,4-1|C 2.3041 0.7835 -1.0334,5-1|C -0.5096 0.4062 0.1692,0-1,1-2|C -1.793 -0.3516 -0.0838,2-1,3-2,7-1|H 1.8429 0.7805 1.0805,5-1|H 2.2833 0.1012 -1.8911,6-1|H 3.3175 1.1854 -0.9301,6-1|H 1.6348 1.6142 -1.2806,6-1|H 2.5037 -1.4521 1.4165,4-1|H 3.7149 -0.6119 0.7168,4-1|H -2.6196 1.4094 0.2623,2-1',
  '2-(1-aminoethoxy)acetic acid|C4H9NO3|19827383|3d|17|16|O -0.5051 -0.3435 0.0164|O 2.891 0.7461 -0.3269|O 2.0313 -1.1633 0.5693|N -2.2861 1.1254 0.7009|C -1.7999 0.1789 -0.301,0-1,3-1|C -2.7575 -1.0063 -0.3568,4-1|C 0.5525 0.5406 -0.3327,0-1|C 1.8739 -0.0779 0.0308,1-1,2-2,6-1|H -1.781 0.658 -1.287,4-1|H -2.7855 -1.5418 0.5994,5-1|H -2.4211 -1.7294 -1.1084,5-1|H -3.7744 -0.6914 -0.613,5-1|H 0.5377 0.7173 -1.4134,6-1|H 0.4531 1.4825 0.2155,6-1|H -2.2674 0.6858 1.6201,3-1|H -1.6567 1.9242 0.7529,3-1|H 3.7667 0.3659 -0.1011,1-1',
  '2-(1-aminoethoxy)ethane-1,1,2-triol|C4H11NO4|20199944|3d|20|19|O -0.4089 -0.3626 0.1433|O 0.419 1.7462 -0.5826|O 2.058 0.34 1.2095|O 2.1173 -1.462 -0.2866|N -2.3673 0.98 0.5085|C 0.5519 0.3289 -0.6582,0-1,1-1|C -1.7657 -0.1198 -0.2413,0-1,4-1|C 1.943 -0.0563 -0.1503,2-1,3-1,5-1|C -2.5473 -1.3944 0.0576,6-1|H 0.4478 0.0053 -1.7014,5-1|H -1.8322 0.0837 -1.3166,6-1|H 2.7078 0.4688 -0.7345,7-1|H -2.4862 -1.6609 1.1193,8-1|H -2.1226 -2.2373 -0.4992,8-1|H -3.6019 -1.2953 -0.2197,8-1|H -2.3121 0.7807 1.5066,4-1|H -1.8201 1.8262 0.3584,4-1|H -0.2051 2.0141 -1.2782,1-1|H 3.0057 0.452 1.3955,2-1|H 3.0741 -1.6266 -0.3382,3-1',
  '2-(1-aminoethoxy)ethanol|C4H11NO2|20026202|3d|18|17|O 0.2793 -0.4267 0.2464|O -3.2717 0.2202 -0.174|N 1.9162 1.3411 0.2416|C 1.4955 0.0631 -0.3291,0-1,2-1|C -0.8817 0.1803 -0.3064,0-1|C 2.5735 -0.9765 -0.0427,3-1|C -2.1112 -0.4015 0.3643,1-1,4-1|H 1.3854 0.1594 -1.4157,3-1|H -0.8604 1.2656 -0.1561,4-1|H -0.9261 -0.0043 -1.3864,4-1|H 2.698 -1.1355 1.0349,5-1|H 3.539 -0.6841 -0.4685,5-1|H 2.2881 -1.9449 -0.469,5-1|H -2.0804 -0.2304 1.4455,6-1|H -2.17 -1.482 0.1962,6-1|H 1.206 2.0482 0.0614,2-1|H 1.9833 1.2543 1.2547,2-1|H -4.0392 -0.1732 0.275,1-1',
  '2-(1-aminoethyl)guanidine|C3H10N4|22677186|3d|17|16|N 0.0429 -0.5648 0.2889|N -1.7191 1.0895 0.7291|N 2.3575 -0.6745 0.4316|N 1.4742 1.0664 -0.7425|C -1.1584 0.115 -0.2088,0-1,1-1|C -2.2023 -0.966 -0.4921,4-1|C 1.2051 -0.0655 -0.0062,0-2,2-1,3-1|H -0.9763 0.6147 -1.1666,4-1|H -2.4635 -1.5179 0.4184,5-1|H -1.8178 -1.6923 -1.2171,5-1|H -3.1205 -0.534 -0.905,5-1|H -2.5513 1.5165 0.3242,1-1|H -1.0478 1.8436 0.8668,1-1|H 2.323 -1.5213 0.9888,2-1|H 3.2731 -0.2986 0.2108,2-1|H 0.7479 1.6669 -1.1139,3-1|H 2.4307 1.358 -0.9137,3-1',
  '2-(1-aminoethylamino)acetic acid|C4H10N2O2|21894499|3d|18|17|O -2.9605 0.6988 -0.3112|O -1.9958 -1.16 0.57|N 0.4969 -0.3568 0.0157|N 2.2786 1.1348 0.7024|C 1.8265 0.1754 -0.3047,2-1,3-1|C -0.5788 0.5553 -0.3574,2-1|C 2.8253 -0.9827 -0.3472,4-1|C -1.8922 -0.0648 0.0323,0-1,1-2,5-1|H 1.8229 0.6518 -1.2927,4-1|H 0.3592 -1.2381 -0.4803,2-1|H -0.5842 0.7251 -1.4392,5-1|H -0.4909 1.5082 0.1735,5-1|H 2.8817 -1.5074 0.614,6-1|H 2.5447 -1.7143 -1.1138,6-1|H 3.8314 -0.6238 -0.5934,6-1|H 1.6733 1.9539 0.6876,3-1|H 3.212 1.4684 0.4646,3-1|H -3.8092 0.2719 -0.0667,0-1',
  '2-(1-aminoethylamino)ethanol|C4H12N2O|21496649|3d|19|18|O -3.3041 0.24 -0.196|N 0.2935 -0.4636 0.2732|N 1.8951 1.3542 0.24|C 1.5255 0.0587 -0.3292,1-1,2-1|C -0.9086 0.1383 -0.2935,1-1|C 2.6641 -0.9268 -0.0591,3-1|C -2.1655 -0.4008 0.3646,0-1,4-1|H 1.4144 0.1516 -1.4165,3-1|H -0.9625 -0.0508 -1.3732,4-1|H -0.8956 1.2281 -0.1721,4-1|H 0.2457 -1.4735 0.1376,1-1|H 2.8341 -1.0684 1.015,5-1|H 2.4457 -1.9075 -0.4972,5-1|H 3.6019 -0.5739 -0.5037,5-1|H -2.1579 -0.2054 1.4423,6-1|H -2.2619 -1.4797 0.203,6-1|H 1.1898 2.0473 -0.0042,2-1|H 2.7663 1.6776 -0.1788,2-1|H -4.0865 -0.1288 0.2483,0-1',
  '2-(1-aminoethylideneamino)acetic acid|C4H8N2O2|21752822|3d|16|15|O 2.8115 -0.8539 -0.0090|O 2.0541 1.2918 2.0E-4|N -0.5267 0.4786 0.0032|N -2.9016 0.8658 -0.0033|C 0.4857 -0.5694 0.0137,2-1|C -1.7614 0.0965 -0.0042,2-2,3-1|C -1.9965 -1.3992 -0.0011,5-1|C 1.835 0.0897 5.0E-4,0-1,1-2,4-1|H 0.4386 -1.1904 -0.8872,4-1|H 0.442 -1.167 0.9304,4-1|H -1.5906 -1.865 0.9006,6-1|H -3.0721 -1.6092 -0.0013,6-1|H -1.59 -1.8677 -0.9012,6-1|H -3.8309 0.4591 -0.0052,3-1|H -2.8435 1.8786 -3.0E-4,3-1|H 3.707 -0.4534 -0.0168,0-1',
  '2-(1-aminopropoxy)guanidine|C4H12N4O|17945597|3d|21|20|O 0.1829 0.0487 -0.2441|N 1.5032 -1.921 -0.3768|N -0.9132 -0.4763 0.4593,0-1|N -3.2869 -0.1693 0.5225|N -2.0063 1.059 -0.9183|C 2.6029 0.2711 -0.1433|C 1.3786 -0.5881 0.2117,0-1,1-1,5-1|C 2.5577 1.6831 0.4312,5-1|C -2.0188 0.0929 0.0577,2-2,3-1,4-1|H 1.3399 -0.6866 1.3044,6-1|H 2.6801 0.3624 -1.2345,5-1|H 3.5167 -0.2247 0.2066,5-1|H 2.4853 1.6556 1.523,7-1|H 1.7003 2.2413 0.0428,7-1|H 3.4669 2.23 0.1628,7-1|H 0.6637 -2.4576 -0.1624,1-1|H 1.536 -1.8397 -1.3921,1-1|H -3.4469 -0.8614 1.2464,3-1|H -4.0967 0.319 0.1562,3-1|H -1.1394 1.3561 -1.3527,4-1|H -2.8613 1.5044 -1.2333,4-1',
  '2-(1-aminopropyl)guanidine|C4H12N4|22677178|3d|20|19|N 0.262 -0.1675 0.5701|N -0.9616 1.9356 0.3085|N 2.5842 -0.7874 0.5527|N 1.7061 0.4713 -1.1302|C -0.8064 0.5482 -0.136,0-1,1-1|C -2.1308 -0.1877 0.1333,4-1|C -2.107 -1.6324 -0.3526,5-1|C 1.4535 -0.18 0.0543,0-2,2-1,3-1|H -0.6958 0.5298 -1.2251,4-1|H -2.3553 -0.1853 1.2079,5-1|H -2.9566 0.3333 -0.368,5-1|H -1.8757 -1.6828 -1.4213,6-1|H -3.0863 -2.0962 -0.1964,6-1|H -1.367 -2.2285 0.1901,6-1|H -1.7204 2.3795 -0.2074,1-1|H -0.1161 2.4553 0.0774,1-1|H 2.5581 -1.3076 1.4229,2-1|H 3.4729 -0.7349 0.0671,2-1|H 1.0502 1.0715 -1.6121,3-1|H 2.6342 0.4322 -1.5396,3-1',
  '2-(1-aminovinylamino)ethanol|C4H10N2O|23353548|3d|17|16|O 2.6141 0.7354 -0.5175|N -0.0824 0.2238 0.1942|N -2.0347 -1.1136 -0.3255|C 0.9043 -0.8231 0.0899,1-1|C 2.2902 -0.2886 0.4139,0-1,3-1|C -1.4521 0.0895 0.0023,1-1,2-1|C -2.2393 1.1766 0.1427,5-2|H 0.8979 -1.2187 -0.9323,3-1|H 0.6623 -1.64 0.7785,3-1|H 3.0363 -1.0849 0.3338,4-1|H 2.3244 0.1353 1.4229,4-1|H 0.2442 1.1578 0.4265,1-1|H -3.0364 -1.177 -0.4586,2-1|H -1.4539 -1.9344 -0.4355,2-1|H -1.8271 2.1473 0.4006,6-1|H -3.3146 1.1202 0.0027,6-1|H 3.5035 1.0561 -0.2904,0-1',
  '2-(1-chloroethyl)guanidine|C3H8ClN3|20492540|3d|15|14|Cl -2.4095 -1.0616 -0.4425|N 0.0393 -0.4982 0.3292|N 2.3427 -0.7111 0.4982|N 1.5573 0.9412 -0.8569|C -1.1281 0.1721 -0.2345,0-1,1-1|C -1.6262 1.2493 0.7161,4-1|C 1.2246 -0.0918 -0.0096,1-2,2-1,3-1|H -0.9565 0.581 -1.2338,4-1|H -1.8515 0.8389 1.7069,5-1|H -0.8656 2.0259 0.8506,5-1|H -2.531 1.7306 0.3301,5-1|H 2.2625 -1.4914 1.141,2-1|H 3.2773 -0.4075 0.2477,2-1|H 0.8628 1.531 -1.2999,3-1|H 2.5283 1.1639 -1.0488,3-1',
  '2-(1-formyl-2-keto-ethyl)guanidine|C4H7N3O2|21611744|3d|16|15|O -2.9037 0.777 0.1958|O -0.4522 -2.0346 0.5728|N 0.4239 0.506 0.4517|N 2.715 0.6322 0.8156|N 2.0276 -0.1713 -1.2035|C -0.6609 0.1519 -0.4547,2-1|C 1.6363 0.3229 0.021,2-2,3-1,4-1|C -1.7796 1.1132 -0.1626,0-2,5-1|C -1.0064 -1.2973 -0.2362,1-2,5-1|H -0.4233 0.299 -1.513,5-1|H -1.5411 2.1802 -0.3181,7-1|H -1.8137 -1.6888 -0.8797,8-1|H 2.5871 1.0075 1.749,3-1|H 3.6671 0.4943 0.4949,3-1|H 1.3734 -0.4897 -1.9081,4-1|H 3.0118 -0.2641 -1.432,4-1',
  '2-(1-hydrazinoethylamino)ethanol|C4H13N3O|19350860|3d|21|20|O 3.604 -0.6011 -0.214|N 0.1901 0.6871 0.2625|N -1.7331 -0.7496 0.5363|N -2.7745 -1.3757 -0.2214,2-1|C -1.1401 0.336 -0.2558,1-1,2-1|C 1.2497 -0.179 -0.2344,1-1|C -2.0005 1.6018 -0.1537,4-1|C 2.6044 0.2805 0.2804,0-1,5-1|H -1.0539 0.0621 -1.3161,4-1|H 0.172 0.6859 1.2814,1-1|H 1.2714 -0.1717 -1.3313,5-1|H 1.0876 -1.221 0.066,5-1|H -2.1294 1.9225 0.8871,6-1|H -1.5402 2.4305 -0.7046,6-1|H -2.9961 1.4443 -0.5823,6-1|H 2.6384 0.2606 1.3749,7-1|H 2.8341 1.2945 -0.0639,7-1|H -1.0166 -1.4522 0.7137,2-1|H -3.1002 -2.1965 0.2878,3-1|H -3.5767 -0.7492 -0.2741,3-1|H 4.4574 -0.2853 0.1288,0-1',
  '2-(1-hydroxyethoxy)acetic acid|C4H8O4|22621441|3d|16|15|O -0.5086 -0.3555 -0.0313|O -2.2339 1.1376 -0.6691|O 2.8776 0.7674 0.2967|O 2.0371 -1.1833 -0.5255|C -1.7982 0.1721 0.2833,0-1,1-1|C -2.786 -0.9837 0.3324,4-1|C 0.5426 0.5285 0.3348,0-1|C 1.8693 -0.083 -0.0215,2-1,3-2,6-1|H -1.7756 0.6544 1.2675,4-1|H 0.4342 1.4725 -0.2092,6-1|H 0.5202 0.6985 1.4164,6-1|H -2.8244 -1.5017 -0.6326,5-1|H -2.4869 -1.7206 1.0846,5-1|H -3.7964 -0.6272 0.5553,5-1|H -2.6532 0.6675 -1.4091,1-1|H 3.7564 0.3926 0.074,2-1',
  '2-(1-hydroxyethyl)guanidine|C3H9N3O|23340183|3d|16|15|O 1.4506 -1.2086 0.5245|N -0.0333 0.708 0.0714|N -2.3455 0.7674 0.2838|N -1.4177 -1.1929 -0.4158|C 1.1661 -0.0607 -0.2762,0-1,1-1|C 2.3601 0.8816 -0.1643,4-1|C -1.1803 0.1052 -0.0233,1-2,2-1,3-1|H 1.0939 -0.3925 -1.3196,4-1|H 2.4971 1.2125 0.8716,5-1|H 2.2269 1.7689 -0.7917,5-1|H 3.285 0.3767 -0.4628,5-1|H 2.2535 -1.6252 0.1673,0-1|H -2.3334 1.7347 0.5888,2-1|H -3.2487 0.3117 0.2141,2-1|H -0.6656 -1.8233 -0.6707,3-1|H -2.3607 -1.5644 -0.4556,3-1',
  '2-(1-hydroxyethylamino)acetic acid|C4H9NO3|18006006|3d|17|16|O -2.1681 -1.2198 -0.5333|O 2.922 -0.7689 0.196|O 2.0237 1.2359 -0.386|N -0.5038 0.419 0.0425|C -1.8288 -0.1327 0.3242,0-1,3-1|C 0.5502 -0.5669 0.2372,3-1|C -2.8778 0.9589 0.1447,4-1|C 1.8825 0.0746 -0.0253,1-1,2-2,5-1|H -1.8663 -0.4925 1.3591,4-1|H -0.4807 0.7587 -0.919,3-1|H 0.4376 -1.4085 -0.4542,5-1|H 0.5475 -0.9278 1.2713,5-1|H -2.9135 1.3073 -0.894,6-1|H -2.6812 1.8164 0.7964,6-1|H -3.876 0.572 0.3782,6-1|H -3.0481 -1.5387 -0.27,0-1|H 3.7864 -0.3365 0.0281,1-1',
  '2-(1-methoxyethyl)guanidine|C4H11N3O|20383358|3d|19|18|O -2.1415 -0.1302 -0.0863|N 0.2772 -0.2225 -0.5308|N 2.5192 -0.8023 -0.6274|N 1.8645 0.4776 1.1365|C -0.8415 0.4461 0.1442,0-1,1-1|C -0.9275 1.8783 -0.3805,4-1|C 1.4652 -0.1678 -0.0121,1-2,2-1,3-1|C -2.2157 -1.479 0.3564,0-1|H -0.7073 0.4726 1.2317,4-1|H -1.12 1.8851 -1.4595,5-1|H -1.7571 2.4134 0.094,5-1|H -0.0026 2.4332 -0.1957,5-1|H -3.2426 -1.8281 0.2185,7-1|H -1.9631 -1.5511 1.4187,7-1|H -1.553 -2.1177 -0.2346,7-1|H 2.387 -1.3218 -1.4885,2-1|H 3.4561 -0.7719 -0.2405,2-1|H 1.2277 1.0222 1.7061,3-1|H 2.8311 0.4448 1.4427,3-1',
  '2-(1-nitrosoethylamino)ethanol|C4H10N2O2|23619019|3d|18|17|O 3.5149 0.5542 0.171|O -2.1078 1.7119 0.201|N 0.1113 -0.7957 -0.2204|N -1.8276 0.7479 -0.5209,1-2|C -1.2153 -0.3834 0.2573,2-1,3-1|C 1.1684 0.0959 0.2435,2-1|C 2.5201 -0.3503 -0.2906,0-1,5-1|C -2.164 -1.5806 0.159,4-1|H -1.1642 -0.0901 1.3141,4-1|H 1.2054 0.1191 1.3399,5-1|H 0.9831 1.1262 -0.0844,5-1|H 0.3159 -1.7404 0.1061,2-1|H 2.5314 -0.3475 -1.3857,6-1|H 2.7736 -1.3547 0.0647,6-1|H -2.2731 -1.9284 -0.8755,7-1|H -1.8028 -2.4211 0.7625,7-1|H -3.1641 -1.3202 0.5251,7-1|H 4.3663 0.2471 -0.1843,0-1',
  '2-(2,2-diaminoethoxy)ethanol|C4H12N2O2|19425175|3d|20|19|O -0.3049 -0.1542 0.2382|O -3.9032 0.1444 -0.1591|N 2.2478 -1.3559 -0.2851|N 3.2488 0.7938 -0.0214|C 2.1022 -0.037 0.3239,2-1,3-1|C 0.8147 0.63 -0.1585,0-1,4-1|C -1.5264 0.4278 -0.1941,0-1|C -2.679 -0.449 0.256,1-1,6-1|H 2.0574 -0.1667 1.4114,4-1|H 0.7231 1.6296 0.2851,5-1|H 0.818 0.7371 -1.2513,5-1|H -1.6369 1.434 0.2281,6-1|H -1.5361 0.5231 -1.2867,6-1|H -2.6824 -0.5556 1.3459,7-1|H -2.5975 -1.4503 -0.1796,7-1|H 1.4533 -1.9409 -0.0291,2-1|H 3.0759 -1.8122 0.0947,2-1|H 4.0973 0.3651 0.3452,3-1|H 3.1665 1.7017 0.4344,3-1|H -4.6193 -0.4398 0.1435,1-1',
  '2-(2,2-dihydroxyethyl)guanidine|C3H9N3O2|20347968|3d|17|16|O -2.2097 0.3518 1.1938|O -2.2489 0.4178 -1.156|N 0.3855 0.3284 -0.0059|N 2.5652 1.132 0.0195|N 2.2938 -1.1307 -0.0151|C -0.4994 -0.8291 -0.0283,2-1|C -1.9504 -0.364 -0.0067,0-1,1-1,5-1|C 1.6639 0.0938 -0.0013,2-2,3-1,4-1|H -0.3269 -1.4121 -0.9408,5-1|H -0.3158 -1.4583 0.851,5-1|H -2.5929 -1.2525 -0.0214,6-1|H -3.1577 0.255 1.3862,0-1|H -3.2028 0.3303 -1.3223,1-1|H 2.2527 2.0968 0.0316,3-1|H 3.5656 0.9658 0.0236,3-1|H 1.7789 -2.0039 -0.0325,4-1|H 3.3059 -1.1977 -0.0097,4-1',
  '2-(2,2-dihydroxyethylamino)acetaldehyde|C4H9NO3|22749718|3d|17|16|O 3.1761 -0.5435 -0.1723|O 1.9632 1.3505 0.4599|O -3.0026 0.9312 -0.3236|N -0.471 -0.0537 -0.0888|C 0.814 -0.7221 0.0812,3-1|C 1.9651 0.1825 -0.3502,0-1,1-1,4-1|C -1.5676 -0.9314 0.2948,3-1|C -2.8772 -0.2136 0.099,2-2,6-1|H 0.9507 -1.0025 1.1339,4-1|H 0.8496 -1.6486 -0.5052,4-1|H 1.8602 0.4639 -1.4047,5-1|H -0.4896 0.7918 0.4815,3-1|H -1.5908 -1.8317 -0.3279,6-1|H -1.4995 -1.2205 1.3488,6-1|H -3.7708 -0.8033 0.3686,7-1|H 3.8351 -0.1482 -0.7678,0-1|H 2.4295 2.0434 -0.0378,1-1',
  '2-(2,2-dihydroxyethylamino)acetic acid|C4H9NO4|19108242|3d|18|17|O -3.5732 0.6829 -0.144|O -2.47 -1.251 0.5641|O 3.5773 0.6008 0.2611|O 2.417 -1.2482 -0.3691|N 0.0331 -0.0545 -0.1439|C -1.197 0.7108 0.0251,4-1|C -2.4212 -0.1349 -0.315,0-1,1-1,5-1|C 1.1991 0.7657 0.1516,4-1|C 2.4349 -0.0717 -0.03,2-1,3-2,7-1|H -1.2769 1.0512 1.0656,5-1|H -1.1912 1.6073 -0.6075,5-1|H -2.3742 -0.4838 -1.3534,6-1|H 0.0886 -0.3952 -1.1038,4-1|H 1.1732 1.111 1.1906,7-1|H 1.2599 1.621 -0.5296,7-1|H -4.2782 0.3 -0.6932,0-1|H -2.9995 -1.9374 0.1241,1-1|H 4.3719 0.0353 0.1554,2-1',
  '2-(2,2-dihydroxyethylamino)ethane-1,1-diol|C4H11NO4|6394665|3d|20|19|O 3.5595 0.668 0.4051|O 2.588 -1.0284 -0.8741|O -3.5589 0.6687 -0.405|O -2.5884 -1.0285 0.8739|N -9.0E-4 -0.173 -1.0E-4|C 1.1944 0.654 0.1194,4-1|C -1.1938 0.6533 -0.1192,4-1|C 2.4446 -0.2071 0.2773,0-1,1-1,5-1|C -2.4446 -0.2071 -0.2773,2-1,3-1,6-1|H 1.302 1.284 -0.7734,5-1|H 1.1154 1.3286 0.981,5-1|H -1.3016 1.2756 0.7786,6-1|H -1.1162 1.335 -0.9756,6-1|H 0.0831 -0.7819 -0.8136,4-1|H 2.3697 -0.8355 1.1727,7-1|H -2.3716 -0.8353 -1.173,8-1|H 4.2588 0.1729 0.8644,0-1|H 3.1323 -1.7908 -0.6143,1-1|H -4.2587 0.174 -0.8642,2-1|H -3.1337 -1.7903 0.6142,3-1',
  '2-(2,3-dihydroxypropylideneamino)guanidine|C4H10N4O2|416059|3d|20|19|O 2.6559 -1.7225 0.081|O 2.4132 1.914 0.0485|N -0.3716 -0.1976 0.2204|N -1.4443 -0.1368 -0.6633,2-1|N -3.8251 0.1417 -0.6362|N -2.6428 0.1458 1.3195|C 2.0648 -0.4549 0.2948,0-1|C 2.9991 0.643 -0.1931,1-1,6-1|C 0.7353 -0.3726 -0.4227,2-2,6-1|C -2.5844 0.04 -0.0489,3-2,4-1,5-1|H 1.8855 -0.3306 1.3695,6-1|H 3.9618 0.5864 0.3262,7-1|H 3.194 0.5432 -1.2669,7-1|H 0.7613 -0.4684 -1.5244,8-1|H 2.0798 -2.3879 0.4948,0-1|H 3.0403 2.5832 -0.2746,1-1|H -4.6636 0.2786 -0.0825,4-1|H -3.9347 0.0814 -1.6427,4-1|H -1.8045 0.0899 1.8876,5-1|H -3.5238 0.2836 1.8025,5-1',
  '2-(2-amino-2-keto-ethoxy)acetamide|C4H8N2O3|4142809|3d|17|16|O -0.0047 0.0057 0|O -2.3323 -1.3229 -0.0047|O 2.3295 -1.3228 0.0048|N -3.5675 0.6187 0.0041|N 3.5705 0.6152 -0.0040|C -1.1732 0.7981 -6.0E-4,0-1|C 1.1768 0.8017 6.0E-4,0-1|C -2.3901 -0.0968 -0.0012,1-2,3-1,5-1|C 2.3909 -0.0968 0.0011,2-2,4-1,6-1|H -1.2014 1.4288 0.8953,5-1|H -1.2009 1.4287 -0.8966,5-1|H 1.2024 1.4308 -0.8964,6-1|H 1.2018 1.4305 0.8977,6-1|H -4.4654 0.1461 0.0046,3-1|H -3.586 1.6335 0.0071,3-1|H 4.4669 0.14 -0.0045,4-1|H 3.5918 1.63 -0.0072,4-1',
  '2-(2-amino-2-keto-ethoxy)acetic acid|C4H7NO4|4102130|3d|16|15|O -0.0046 0.0023 -6.0E-4|O 3.5219 -0.6451 0.0208|O -2.336 1.3243 0.0161|O 2.377 1.3235 -0.0169|N -3.5657 -0.6208 -0.0064|C -1.1709 -0.7935 -0.0051,0-1|C 1.1792 -0.7904 -0.0082,0-1|C -2.3902 0.098 0.0032,2-2,4-1,5-1|C 2.3894 0.1018 -0.0030,1-1,3-2,6-1|H -1.1982 -1.4174 -0.9058,5-1|H -1.1962 -1.4309 0.8861,5-1|H 1.2029 -1.4182 0.8889,6-1|H 1.2019 -1.4055 -0.914,6-1|H -4.4648 -0.1508 -0.0026,4-1|H -3.5813 -1.6357 -0.0171,4-1|H 4.3285 -0.0868 0.0253,1-1',
  '2-(2-amino-2-keto-ethyl)azoacetamide|C4H8N4O2|20209335|3d|18|17|O 3.0429 1.2912 -0.0127|O -3.0428 -1.2911 -0.0127|N 0.5582 0.2802 0.0031|N -0.557 -0.2806 0.0030,2-2|N 4.0463 -0.7772 0.0069|N -4.0468 0.7769 0.0069|C 1.6502 -0.6891 0.0027,2-1|C -1.6507 0.6896 0.0027,3-1|C 2.9561 0.0667 1.0E-4,0-2,4-1,6-1|C -2.9564 -0.0666 1.0E-4,1-2,5-1,7-1|H 1.6072 -1.3227 -0.8909,6-1|H 1.6091 -1.3209 0.8976,6-1|H -1.6072 1.323 -0.891,7-1|H -1.6091 1.321 0.8978,7-1|H 3.9508 -1.7878 0.0156,4-1|H 4.9916 -0.4084 0.0043,4-1|H -3.9516 1.7875 0.0159,5-1|H -4.9919 0.4079 0.0044,5-1',
  '2-(2-aminoethoxy)acetaldehyde|C4H9NO2|25181288|3d|16|15|O 0.1885 0.0832 -0.0053|O 2.7677 0.9485 -0.0025|N -3.4906 0.0409 -0.0048|C -1.1048 -0.507 -0.0028,0-1|C -2.1469 0.5999 0.0097,2-1,3-1|C 1.2117 -0.903 0.0043,0-1|C 2.5745 -0.2626 0.0014,1-2,5-1|H -1.2221 -1.1295 -0.8982,3-1|H -1.2148 -1.1421 0.8848,3-1|H -2.0115 1.2313 0.8953,4-1|H -2.0079 1.2517 -0.86,4-1|H 1.1354 -1.5343 -0.8871,5-1|H 1.1329 -1.5202 0.9053,5-1|H -4.1722 0.796 0.0559,2-1|H -3.6315 -0.5382 0.822,2-1|H 3.4238 -0.9671 0.0043,6-1',
  '2-(2-aminoethoxy)acetamidine|C4H11N3O|22902159|3d|19|18|O 0.2301 0.012 -0.138|N 3.9088 -0.0060 -0.0027|N -2.6544 -1.1985 -0.2744|N -2.6435 1.1535 -0.3223|C 1.5102 0.0147 0.4852,0-1|C 2.5794 -0.0249 -0.5948,1-1,4-1|C -0.8169 0.0269 0.8128,0-1|C -2.1137 0.0224 0.0342,2-1,3-2,6-1|H 1.6156 0.9218 1.0927,4-1|H 1.5982 -0.8607 1.1401,4-1|H 2.4549 -0.922 -1.2119,5-1|H 2.4614 0.8327 -1.2667,5-1|H -0.7585 0.926 1.4359,6-1|H -0.7667 -0.8618 1.4517,6-1|H 4.6088 -0.085 -0.7391,1-1|H 4.0306 -0.822 0.5959,1-1|H -2.2124 -2.0676 0.0056,2-1|H -3.5181 -1.2686 -0.8015,2-1|H -2.0696 1.9391 0.0014,3-1',
  '2-(2-aminoethoxy)acetic acid|C4H9NO3|11170956|3d|17|16|O -0.2702 0.202 -0.0023|O 3.1795 -0.7628 0.0193|O 2.2193 1.3024 -0.0092|N -3.9322 -0.154 -0.0037|C -1.5085 -0.4962 -0.0123,0-1|C -2.6412 0.5172 0.0228,3-1,4-1|C 0.8333 -0.6933 -0.0128,0-1|C 2.12 0.0846 -0.0017,1-1,2-2,6-1|H -1.5723 -1.1079 -0.9206,4-1|H -1.5642 -1.1567 0.8617,4-1|H -2.5616 1.1329 0.9257,5-1|H -2.5569 1.2024 -0.8286,5-1|H 0.8008 -1.3255 0.881,6-1|H 0.8032 -1.3038 -0.9215,6-1|H -4.0195 -0.6988 -0.8607,3-1|H -4.6756 0.5425 -0.031,3-1|H 4.0338 -0.2806 0.0274,1-1',
  '2-(2-aminoethoxy)ethanol|C4H11NO2|13578|3d|18|17|O -0.0074 0.3927 -0.0094|O -3.5751 -0.293 -1.0E-4|N 3.6072 -0.278 0.0215|C 1.1663 -0.4095 -0.0102,0-1|C -1.1838 -0.4045 -0.0069,0-1|C 2.3903 0.4879 -0.013,2-1,3-1|C -2.3975 0.5045 0.018,1-1,4-1|H 1.1689 -1.0474 0.8824,3-1|H 1.1665 -1.0525 -0.899,3-1|H -1.2087 -1.0399 -0.9004,4-1|H -1.1949 -1.0636 0.8698,4-1|H 2.3726 1.1314 -0.9004,5-1|H 2.3514 1.1625 0.85,5-1|H -2.407 1.1825 -0.8418,6-1|H -2.4033 1.1223 0.9216,6-1|H 4.4105 0.3466 -0.0316,2-1|H 3.6629 -0.8852 -0.795,2-1|H -3.5684 -0.8068 -0.8257,1-1',
  '2-(2-aminoethoxy)ethylamine|C4H12N2O|75982|3d|19|18|O 2.0E-4 -0.3845 0|N -3.619 0.2774 0.0061|N 3.6189 0.2775 -0.0062|C -1.1751 0.4152 -0.0037,0-1|C 1.175 0.415 0.0037,0-1|C -2.389 -0.5002 -0.0075,1-1,3-1|C 2.3889 -0.5003 0.0075,2-1,4-1|H -1.1833 1.0534 0.8884,3-1|H -1.1801 1.055 -0.8946,3-1|H 1.1833 1.0534 -0.8883,4-1|H 1.1802 1.0549 0.8946,4-1|H -2.3667 -1.1438 -0.894,5-1|H -2.3572 -1.1677 0.8614,5-1|H 2.3668 -1.1439 0.894,6-1|H 2.3573 -1.1677 -0.8614,6-1|H -3.6553 0.8497 0.8487,1-1|H -4.418 -0.3534 0.0549,1-1|H 3.6551 0.8498 -0.8488,2-1|H 4.418 -0.3532 -0.0548,2-1',
  '2-(2-aminoethoxy)guanidine|C3H10N4O|22178731|3d|18|17|O -0.2245 -0.2547 -0.0024|N -3.8742 0.194 0.0091|N 0.8342 0.6657 -0.0014,0-1|N 3.168 0.7238 0.0019|N 2.1607 -1.328 0.0027|C -1.4425 0.4741 -0.0049,0-1|C -2.601 -0.5107 -0.0059,1-1,5-1|C 1.9792 0.0359 9.0E-4,2-2,3-1,4-1|H -1.4845 1.112 0.8866,5-1|H -1.4813 1.1118 -0.8968,5-1|H -2.54 -1.1593 -0.8873,6-1|H -2.5314 -1.1678 0.8681,6-1|H -4.6357 -0.4812 -0.0437,1-1|H -3.9535 0.7794 -0.8215,1-1|H 3.187 1.7378 0.0013,3-1|H 4.0597 0.2408 0.0047,3-1|H 1.369 -1.962 0.0022,4-1|H 3.0879 -1.7389 0.0045,4-1',
  '2-(2-aminoethyl)guanidine|C3H10N4|3017824|3d|17|16|N 0.3221 0.5832 0.0087|N -3.2847 -0.3025 -0.0164|N 2.6368 0.78 -0.0112|N 1.7746 -1.3299 -0.0023|C -0.8384 -0.2981 0.0193,0-1|C -2.1026 0.5493 0.0027,1-1,4-1|C 1.4922 0.018 -8.0E-4,0-2,2-1,3-1|H -0.8326 -0.9264 0.919,4-1|H -0.827 -0.9511 -0.8628,4-1|H -2.1348 1.1948 0.8874,5-1|H -2.1088 1.2037 -0.8765,5-1|H -3.2783 -0.8813 -0.8553,1-1|H -4.1195 0.279 -0.0772,1-1|H 2.5914 1.7932 -0.0116,2-1|H 3.5573 0.3543 -0.0186,2-1|H 2.7327 -1.6629 -0.0103,3-1|H 1.0466 -2.0353 0.0060,3-1',
  '2-(2-aminoethylamino)acetaldehyde|C4H10N2O|18358430|3d|17|16|O 2.8098 0.9362 -3.0E-4|N 0.2123 0.1187 0.0207|N -3.5239 0.0209 -0.0106|C -1.1338 -0.4953 0.0101,1-1|C -2.1876 0.6026 -0.0041,2-1,3-1|C 1.23 -0.9119 -0.0020,1-1|C 2.5931 -0.2712 -0.0138,0-2,5-1|H -1.2596 -1.121 0.9023,3-1|H -1.246 -1.1332 -0.8756,3-1|H -2.0693 1.2385 -0.8891,4-1|H -2.0837 1.242 0.8797,4-1|H 0.309 0.7163 -0.8005,1-1|H 1.174 -1.5465 0.8886,5-1|H 1.152 -1.538 -0.8973,5-1|H -3.6461 -0.5507 -0.8455,2-1|H -4.2168 0.7658 -0.0707,2-1|H 3.4368 -0.983 -0.0346,6-1',
  '2-(2-aminoethylamino)acetamide|C4H11N3O|22065836|3d|19|18|O -2.2429 1.2899 0.122|N 0.253 0.2033 -0.0863|N 3.9633 -0.1608 0.0198|N -3.1971 -0.7608 -0.2801|C 1.5361 -0.4558 0.1319,1-1|C 2.6801 0.4921 -0.2153,2-1,4-1|C -0.8497 -0.676 0.2751,1-1|C -2.1428 0.0681 0.0329,0-2,3-1,6-1|H 1.6059 -1.3606 -0.4852,4-1|H 1.6223 -0.7593 1.1829,4-1|H 2.6221 1.4018 0.3934,5-1|H 2.622 0.7913 -1.2678,5-1|H 0.1734 0.4694 -1.0678,1-1|H -0.8293 -1.5931 -0.3245,6-1|H -0.8149 -0.9429 1.3371,6-1|H 4.0445 -0.4147 1.0036,2-1|H 4.7172 0.4988 -0.1679,2-1|H -3.0995 -1.7694 -0.3377,3-1|H -4.1209 -0.3825 -0.4616,3-1',
  '2-(2-aminoethylamino)acetic acid|C4H10N2O2|428913|3d|18|17|O -3.2389 0.7369 -0.0357|O -2.2042 -1.2857 -0.0044|N 0.2558 -0.2334 0.0239|N 3.9671 0.2008 -0.0307|C 1.5343 0.4661 0.0288,2-1|C 2.6822 -0.5323 -0.0086,3-1,4-1|C -0.8533 0.7105 0.0208,2-1|C -2.143 -0.0628 0.0061,0-1,1-2,6-1|H 1.6159 1.0928 0.926,4-1|H 1.5974 1.1256 -0.8461,4-1|H 2.6246 -1.1657 -0.9006,5-1|H 2.6654 -1.1863 0.8699,5-1|H 0.1951 -0.8334 0.8465,2-1|H -0.8236 1.3364 -0.8773,6-1|H -0.8373 1.3368 0.919,6-1|H 4.0221 0.8058 0.7881,3-1|H 3.9856 0.8213 -0.8396,3-1|H -4.0703 0.2169 -0.0635,0-1',
  '2-(2-aminoethylamino)acetonitrile|C4H9N3|21915551|3d|16|15|N 0.073 -0.2432 -0.0123|N -3.643 0.0751 0.0137|N 3.5089 -0.453 0.0032|C -1.2213 0.4299 -0.0174,0-1|C -2.3488 -0.598 9.0E-4,1-1,3-1|C 1.1607 0.7242 0.0070,0-1|C 2.4705 0.065 0.0049,2-3,5-1|H -1.3132 1.0556 -0.9141,3-1|H -1.3082 1.0844 0.8593,3-1|H -2.2701 -1.2397 0.8861,4-1|H -2.2909 -1.2423 -0.8836,4-1|H 0.136 -0.8458 0.8086,0-1|H 1.0866 1.3618 0.8962,5-1|H 1.0967 1.3769 -0.8717,5-1|H -3.722 0.6519 0.8503,1-1|H -4.3849 -0.6209 0.0757,1-1',
  '2-(2-aminoethylamino)ethane-1,1,1,2-tetrol|C4H12N2O4|20210161|3d|22|21|O -0.532 -1.7647 0.1424|O -2.9545 -0.5708 -0.4946|O -1.9757 0.3751 1.4051|O -1.9551 1.5287 -0.6358|N 0.6064 0.3468 0.094|N 4.31 -0.0381 -0.0918|C -0.5336 -0.4389 -0.3919,0-1,4-1|C -1.8805 0.2439 -0.0142,1-1,2-1,3-1,6-1|C 1.8789 -0.2742 -0.2506,4-1|C 3.0361 0.5922 0.2374,5-1,8-1|H -0.4818 -0.526 -1.4839,6-1|H 0.5367 0.4545 1.1054,4-1|H 1.9517 -0.3972 -1.3384,8-1|H 1.956 -1.2691 0.2052,8-1|H 2.9776 0.7364 1.3224,9-1|H 2.9959 1.5813 -0.2327,9-1|H -0.5132 -1.6785 1.1107,0-1|H -3.778 -0.1185 -0.2458,1-1|H -2.8314 0.798 1.5881,2-1|H -2.8112 1.9113 -0.3802,3-1|H 4.3736 -0.9453 0.3685,5-1|H 5.0723 0.5256 0.2822,5-1',
  '2-(2-aminoethylamino)ethane-1,1-diol|C4H12N2O2|22995367|3d|20|19|O -3.2236 0.8238 0.0463|O -2.2998 -1.3072 0.2975|N 0.2918 -0.2199 -0.2427|N 3.9766 0.1864 0.1663|C -0.8531 0.6 0.1267,2-1|C 1.5394 0.4125 0.172,2-1|C -2.1594 -0.0412 -0.3336,0-1,1-1,4-1|C 2.7281 -0.4544 -0.2325,3-1,5-1|H -0.8817 0.7315 1.2164,4-1|H -0.7738 1.6012 -0.315,4-1|H 1.5454 0.5602 1.2594,5-1|H 1.6306 1.3982 -0.3014,5-1|H 0.2095 -1.1413 0.1862,2-1|H -2.164 -0.1684 -1.4226,6-1|H 2.7352 -0.6131 -1.317,7-1|H 2.6648 -1.4374 0.2476,7-1|H 4.064 1.0885 -0.3,3-1|H 4.7628 -0.3777 -0.1538,3-1|H -3.9721 0.6303 -0.5432,0-1|H -2.9009 -1.8356 -0.2543,1-1',
  '2-(2-aminoethylamino)ethanol|C4H12N2O|8112|3d|19|18|O -3.6 -0.3458 -0.0123|N -0.0072 0.4484 0.0112|N 3.6389 -0.3368 -0.0038|C 1.1916 -0.3828 -0.0059,1-1|C -1.2085 -0.3739 0.0208,1-1|C 2.44 0.4945 -0.0047,2-1,3-1|C -2.4548 0.4964 -0.0054,0-1,4-1|H 1.1946 -1.0245 -0.8962,3-1|H 1.2033 -1.0339 0.8774,3-1|H -1.2358 -1.0089 0.9151,4-1|H -1.2276 -1.0499 -0.8436,4-1|H -0.013 1.0596 -0.805,1-1|H 2.4513 1.1436 0.8785,5-1|H 2.4553 1.1381 -0.8914,5-1|H -2.4818 1.1216 -0.9042,6-1|H -2.5036 1.1419 0.8779,6-1|H 3.6539 -0.9172 0.834,2-1|H 4.4635 0.26 0.0477,2-1|H -4.3804 0.2342 -0.0284,0-1',
  '2-(2-aminoethylamino)ethyl-dihydroxy-amine|C4H13N3O2|19753052|3d|22|21|O -3.796 -0.7595 0.0583|O -2.7672 1.3176 0.3809|N 0.938 -0.449 0.1797|N -2.7061 0.0882 -0.3868,0-1,1-1|N 4.5793 0.3067 -0.1028|C -0.2627 0.2109 -0.3123,2-1|C 2.1346 0.2834 -0.2203,2-1|C -1.5019 -0.5825 0.0911,3-1,5-1|C 3.3819 -0.4157 0.3123,4-1,6-1|H -0.3067 1.2252 0.1021,5-1|H -0.2263 0.2982 -1.4058,5-1|H 2.0968 1.3066 0.1742,6-1|H 2.187 0.3471 -1.3148,6-1|H 0.9818 -1.4021 -0.1802,2-1|H -1.4483 -1.5837 -0.3557,7-1|H -1.532 -0.7147 1.1814,7-1|H 3.4359 -1.4442 -0.0629,8-1|H 3.3546 -0.4615 1.4067,8-1|H 4.6331 0.3266 -1.1205,4-1|H 5.4055 -0.1971 0.2169,4-1|H -4.2802 -0.8496 -0.7798,0-1|H -2.8979 1.952 -0.3441,1-1',
  '2-(2-aminoethylamino)ethynol|C4H8N2O|21616642|3d|15|14|O -3.676 0.4602 -0.0068|N 0.1153 -0.7307 0.0050|N 3.5707 0.6175 -0.0056|C 1.1471 0.2785 0.0207,1-1|C 2.516 -0.3886 -0.0128,2-1,3-1|C -1.264 -0.298 0.0015,1-1|C -2.4091 0.0612 -0.0020,0-1,5-3|H 1.0499 0.8926 0.9244,3-1|H 1.0298 0.9387 -0.8475,3-1|H 2.6138 -1.0135 -0.9081,4-1|H 2.6397 -1.0445 0.8563,4-1|H 0.3619 -1.6988 0.1865,1-1|H 3.4844 1.2119 -0.829,2-1|H 4.4772 0.1575 -0.0793,2-1|H -4.2237 -0.1407 0.526,0-1',
  '2-(2-aminoethylperoxy)ethylamine|C4H12N2O2|21328601|3d|20|19|O -0.5681 -0.4569 0.2422|O 0.5688 0.4554 0.2425,0-1|N -4.1405 0.2826 -0.2353|N 4.1403 -0.2816 -0.2356|C -1.7058 0.3618 0.0046,0-1|C 1.7056 -0.3618 0.0043,1-1|C -2.9457 -0.5177 -0.0116,2-1,4-1|C 2.9454 0.5182 -0.0111,3-1,5-1|H -1.5825 0.8742 -0.9569,4-1|H -1.7765 1.1138 0.7994,4-1|H 1.5829 -0.8735 -0.9577,5-1|H 1.7773 -1.1147 0.7981,5-1|H -2.8526 -1.2815 -0.7922,6-1|H -3.0331 -1.0553 0.9392,6-1|H 2.852 1.2826 -0.7911,7-1|H 3.0326 1.0549 0.9402,7-1|H -4.9526 -0.3302 -0.2942,2-1|H -4.0741 0.7561 -1.1354,2-1|H 4.9523 0.3316 -0.2939,3-1|H 4.0741 -0.7542 -1.1361,3-1',
  '2-(2-aminooxyethoxy)ethanol|C4H11NO3|21871658|3d|19|18|O -0.5734 0.3462 0.0117|O 2.9592 -0.5012 0.0056|O -4.1673 -0.1934 -0.0186|N 4.138 0.3502 -0.0091,1-1|C 0.5652 -0.5035 0.0057,0-1|C -1.7827 -0.4028 0.0034,0-1|C 1.8191 0.3493 -0.0090,1-1,4-1|C -2.9582 0.5553 0.0103,2-1,5-1|H 0.5482 -1.1553 -0.8763,4-1|H 0.561 -1.1464 0.8944,4-1|H -1.829 -1.0571 0.8824,5-1|H -1.8262 -1.04 -0.8883,5-1|H 1.8195 1.0108 0.8669,6-1|H 1.8188 0.9812 -0.9065,6-1|H -2.9241 1.2172 -0.8614,7-1|H -2.943 1.1812 0.9087,7-1|H -4.8987 0.4474 -0.0133,2-1|H 4.0007 0.9419 0.8084,3-1|H 4.0 0.9144 -0.8457,3-1',
  '2-(2-aminopropyl)guanidine|C4H12N4|21719097|3d|20|19|N -2.9027 -0.9185 0.1443|N 0.5728 0.4233 0.2267|N 2.8464 0.8644 0.2214|N 2.1978 -1.2288 -0.4055|C -1.8502 0.0816 0.3344,0-1|C -0.4993 -0.5469 -0.0142,1-1,4-1|C -2.1493 1.3103 -0.5253,4-1|C 1.7845 0.0146 0.0183,1-2,2-1,3-1|H -1.846 0.3892 1.3872,4-1|H -0.4944 -0.8598 -1.0667,5-1|H -0.3446 -1.4354 0.6121,5-1|H -2.1434 1.0634 -1.593,6-1|H -1.4108 2.1011 -0.3573,6-1|H -3.133 1.7275 -0.2817,6-1|H -3.8027 -0.5251 0.4165,0-1|H -2.7379 -1.7122 0.7622,0-1|H 2.7013 1.818 0.5348,2-1|H 3.8025 0.5656 0.0637,2-1|H 1.5444 -1.9775 -0.6057,3-1|H 3.1824 -1.4361 -0.5343,3-1',
  '2-(2-azidoethoxy)acetic acid|C4H7N3O3|13663206|3d|17|16|O -0.5684 0.3747 0.1739|O -4.0913 -0.076 -0.2929|O -2.4826 -1.5517 0.3569|N 2.1574 -0.0864 -0.4011|N 3.2972 -0.5279 -0.1729,3-2|N 4.3417 -0.939 0.0298,4-2|C 0.3335 1.4635 0.0245,0-1|C 1.7239 1.0265 0.4479,3-1,6-1|C -1.8963 0.7469 -0.1688,0-1|C -2.8153 -0.4306 0.0027,1-1,2-2,8-1|H 0.3427 1.7857 -1.0235,6-1|H 0.0080 2.3024 0.6502,6-1|H 1.7036 0.6962 1.4935,7-1|H 2.4203 1.8683 0.3603,7-1|H -2.2337 1.5515 0.4933,8-1|H -1.9302 1.0659 -1.2159,8-1|H -4.7135 -0.8272 -0.1886,1-1',
  '2-(2-azidoethoxy)ethanol|C4H9N3O2|11400789|3d|18|17|O -0.8494 -0.1995 -0.2297|O -4.3772 0.5887 0.1338|N 1.8842 0.1928 0.3591|N 3.0563 0.5181 0.1007,2-2|N 4.1305 0.8236 -0.131,3-2|C -0.025 -1.2964 0.1426,0-1|C -2.1997 -0.4058 0.1618,0-1|C 1.4018 -1.0252 -0.2976,2-1,5-1|C -3.0216 0.8038 -0.2397,1-1,6-1|H -0.0629 -1.4281 1.2305,5-1|H -0.3897 -2.2114 -0.338,5-1|H -2.5967 -1.3071 -0.3207,6-1|H -2.2627 -0.5546 1.2467,6-1|H 1.4314 -0.8849 -1.3849,7-1|H 2.0391 -1.8781 -0.0373,7-1|H -2.9682 0.9834 -1.3185,8-1|H -2.6565 1.7065 0.2604,8-1|H -4.6927 -0.1952 -0.3474,1-1',
  '2-(2-azidoethoxy)ethylamine|C4H10N4O|23569172|3d|19|18|O -0.8444 0.2039 0.2218|N -4.4161 -0.6078 -0.1264|N 1.8896 -0.1919 -0.3608|N 3.0599 -0.5222 -0.1011,2-2|N 4.1326 -0.8325 0.1319,3-2|C -2.1935 0.4169 -0.1725,0-1|C -0.0163 1.3009 -0.1392,0-1|C -3.0202 -0.7896 0.2427,1-1,5-1|C 1.4084 1.0224 0.3035,2-1,6-1|H -2.239 0.5525 -1.26,5-1|H -2.5762 1.3235 0.312,5-1|H -0.0499 1.4412 -1.2262,6-1|H -0.3795 2.2134 0.3471,6-1|H -2.6215 -1.696 -0.2272,7-1|H -2.9404 -0.9406 1.3251,7-1|H 1.4341 0.8738 1.3899,8-1|H 2.0488 1.8755 0.0518,8-1|H -4.942 -1.4471 0.1136,1-1|H -4.4939 -0.5013 -1.1371,1-1',
  '2-(2-chloroethoxy)guanidine|C3H8ClN3O|23036905|3d|16|15|Cl -3.0615 1.0876 -0.5767|O -0.3596 -0.0938 0.2089|N 0.8265 -0.7386 -0.1725,1-1|N 3.1207 -0.3375 -0.3342|N 1.8007 1.3636 0.4327|C -1.4334 -1.005 0.0321,1-1|C -2.7382 -0.3433 0.435,0-1,5-1|C 1.8449 0.067 -0.0254,2-2,3-1,4-1|H -1.2652 -1.8876 0.6604,5-1|H -1.4753 -1.3269 -1.0156,5-1|H -3.5795 -1.0329 0.3254,6-1|H -2.6931 0.0068 1.4703,6-1|H 3.3043 -1.2716 -0.6837,3-1|H 3.9151 0.2826 -0.2213,3-1|H 0.9224 1.7957 0.6984,4-1|H 2.6413 1.9246 0.5169,4-1',
  '2-(2-hydrazino-2-keto-ethoxy)acetohydrazide|C4H10N4O3|75742|3d|21|20|O -0.0039 -0.0303 -1.0E-4|O -2.3295 1.2858 0.0097|O 2.328 1.2841 -0.0097|N -3.6279 -0.5942 -0.0043|N 3.6298 -0.5935 0.0043|N -4.8251 0.0926 -0.0027,3-1|N 4.8256 0.0955 0.0028,4-1|C -1.1739 -0.8236 0.0011,0-1|C 1.1761 -0.8273 -0.0010,0-1|C -2.4115 0.0562 0.0021,1-2,3-1,7-1|C 2.4123 0.0547 -0.0021,2-2,4-1,8-1|H -1.2014 -1.4552 0.8961,7-1|H -1.2028 -1.4554 -0.8939,7-1|H 1.2011 -1.4577 -0.8969,8-1|H 1.2024 -1.4578 0.8948,8-1|H -3.6758 -1.6087 -0.01,3-1|H 3.6795 -1.6079 0.0101,4-1|H -5.3473 -0.2214 -0.8197,5-1|H -5.3505 -0.2308 0.8084,5-1|H 5.3484 -0.2176 0.8197,6-1|H 5.3516 -0.2269 -0.8084,6-1',
  '2-(2-hydrazinoethylamino)ethanol|C4H13N3O|13413808|3d|21|20|O 4.2094 -0.2574 0.0074|N 0.59 0.405 -0.0073|N -3.0248 -0.5132 0.0085|N -4.1944 0.304 -0.0113,2-1|C -0.5776 -0.4695 0.0072,1-1|C -1.8573 0.3614 0.0119,2-1,4-1|C 1.8205 -0.3727 -0.0226,1-1|C 3.0343 0.5424 0.0061,0-1,6-1|H -0.5666 -1.1161 -0.8794,4-1|H -0.5556 -1.1152 0.8943,4-1|H -1.872 1.0014 0.9042,5-1|H -1.8679 1.017 -0.8694,5-1|H 1.8663 -1.0017 -0.9204,6-1|H 1.8657 -1.052 0.8382,6-1|H 0.5749 1.012 0.8119,1-1|H 3.0458 1.1595 0.9104,7-1|H 3.0643 1.2052 -0.8651,7-1|H -3.0136 -1.1049 -0.8216,2-1|H -4.2665 0.7728 -0.914,3-1|H -5.0154 -0.296 0.0568,3-1|H 4.2121 -0.7771 -0.8145,0-1',
  '2-(2-hydroperoxyethoxy)ethanol|C4H10O4|20215611|3d|18|17|O -0.5678 0.3422 0.012|O 2.9622 -0.516 0.0056|O -4.1634 -0.1864 -0.0188|O 4.1073 0.3779 -0.0094,1-1|C 0.5682 -0.5111 0.0056,0-1|C -1.7794 -0.4031 0.0032,0-1|C 1.8247 0.338 -0.0087,1-1,4-1|C -2.9519 0.5586 0.0105,2-1,5-1|H 0.5495 -1.1623 -0.8768,4-1|H 0.5621 -1.1545 0.8938,4-1|H -1.8248 -1.0398 -0.8888,5-1|H -1.8277 -1.0576 0.8819,5-1|H 1.846 0.9982 0.8664,6-1|H 1.8443 0.9699 -0.9045,6-1|H -2.9158 1.2208 -0.8609,7-1|H -2.9348 1.1841 0.9092,7-1|H -4.8928 0.4567 -0.0132,2-1|H 4.2864 0.2947 -0.9616,3-1',
  '2-(2-hydroxyethoxy)acetaldehyde|C4H8O3|176960|3d|15|14|O -0.1832 0.0896 0.0052|O 3.4506 0.0252 0.0064|O -2.7669 0.9412 0.0030|C 1.1137 -0.4946 0.0023,0-1|C 2.1537 0.6092 -0.0112,1-1,3-1|C -1.2008 -0.9018 -0.0045,0-1|C -2.5671 -0.2687 -0.0013,2-2,5-1|H 1.2431 -1.1231 0.8917,3-1|H 1.2392 -1.1356 -0.8789,3-1|H 2.0442 1.2723 0.8533,4-1|H 2.0562 1.2256 -0.9104,4-1|H -1.1209 -1.533 0.8866,5-1|H -1.1185 -1.5184 -0.9057,5-1|H -3.4125 -0.9779 -0.0045,6-1|H 3.5295 -0.4886 0.8283,1-1',
  '2-(2-hydroxyethoxy)acetamide|C4H9NO3|67163|3d|17|16|O -0.2711 -0.1916 0.0043|O -3.8901 0.1636 0.0059|O 2.1663 -1.3062 0.0053|N 3.2224 0.7382 -0.0076|C -1.5192 0.4953 0.0056,0-1|C -2.6438 -0.5218 -0.016,1-1,4-1|C 0.8217 0.7024 0.0019,0-1|C 2.1139 -0.0798 7.0E-4,2-2,3-1,6-1|H -1.5976 1.1256 0.8996,4-1|H -1.5913 1.1505 -0.871,4-1|H -2.588 -1.1978 0.8436,5-1|H -2.5953 -1.1375 -0.9198,5-1|H 0.792 1.3321 -0.8947,6-1|H 0.7946 1.3337 0.8973,6-1|H -3.9282 0.676 0.8315,1-1|H 4.159 0.348 -0.0096,3-1|H 3.1499 1.7507 -0.0114,3-1',
  '2-(2-hydroxyethoxy)acetamidine|C4H10N2O2|19736206|3d|18|17|O 0.2351 -0.0116 0.1448|O 3.8671 0.0040 -0.0141|N -2.6503 1.1982 0.2693|N -2.6389 -1.1538 0.3178|C 1.5176 -0.0141 -0.4733,0-1|C -0.8081 -0.027 -0.8103,0-1|C 2.5856 0.0271 0.6027,1-1,4-1|C -2.108 -0.0227 -0.0369,2-1,3-2,5-1|H 1.6376 -0.9155 -1.0864,4-1|H 1.6205 0.8546 -1.1348,4-1|H -0.7465 -0.9264 -1.4327,5-1|H -0.7552 0.8614 -1.4492,5-1|H 2.4935 -0.8336 1.2734,6-1|H 2.4923 0.9357 1.2068,6-1|H -2.2074 2.0674 -0.0092,2-1|H -3.5162 1.2682 0.7929,2-1|H 4.5266 0.0314 0.6998,1-1|H -2.0635 -1.9393 -0.0035,3-1',
  '2-(2-hydroxyethoxy)acetic acid|C4H8O4|25935|3d|16|15|O 0.2749 0.2092 0.0020|O 3.8895 -0.1698 0.0057|O -3.1706 -0.7695 -0.0191|O -2.2189 1.2996 0.0098|C 1.5163 -0.4852 0.0116,0-1|C 2.648 0.5238 -0.0244,1-1,4-1|C -0.8248 -0.6904 0.0125,0-1|C -2.1145 0.0822 0.0019,2-1,3-2,6-1|H 1.5923 -1.104 0.9139,4-1|H 1.5847 -1.1527 -0.856,4-1|H 2.5977 1.2117 0.8261,5-1|H 2.6029 1.1277 -0.9364,5-1|H -0.7896 -1.3223 -0.8814,6-1|H -0.7918 -1.3011 0.9211,6-1|H 3.9249 -0.6711 0.8382,1-1|H -4.0268 -0.2907 -0.0269,2-1',
  '2-(2-hydroxyethoxy)acetonitrile|C4H7NO2|13055556|3d|14|13|O -0.065 0.1976 0.0058|O 3.5617 -0.0397 0.0063|N -3.4449 0.4863 0.0029|C 1.2027 -0.4477 0.0015,0-1|C 2.294 0.6054 -0.0099,1-1,3-1|C -1.1285 -0.7443 -0.0057,0-1|C -2.42 -0.0575 -0.0010,2-3,5-1|H 1.303 -1.0834 0.8897,3-1|H 1.2983 -1.092 -0.881,3-1|H 2.2163 1.2711 0.856,4-1|H 2.2259 1.2276 -0.9079,4-1|H -1.0531 -1.3905 0.8763,5-1|H -1.0504 -1.372 -0.9008,5-1|H 3.6162 -0.5581 0.8272,1-1',
  '2-(2-hydroxyethoxy)ethane-1,1-diol|C4H10O4|21183357|3d|18|17|O -0.2945 -0.1827 0.2138|O 3.2051 0.7926 -0.0297|O 2.2251 -1.3158 -0.2847|O -3.8933 0.1666 -0.1421|C 0.8288 0.6093 -0.1475,0-1|C -1.5144 0.4317 -0.1788,0-1|C 2.1147 -0.0437 0.3363,1-1,2-1,4-1|C -2.6715 -0.458 0.2326,3-1,5-1|H 0.8547 0.7154 -1.2394,4-1|H 0.739 1.6135 0.2848,4-1|H -1.6135 1.4148 0.2973,5-1|H -1.5294 0.5853 -1.2647,5-1|H 2.0871 -0.1768 1.4237,6-1|H -2.6688 -0.6219 1.3153,7-1|H -2.6016 -1.4356 -0.2557,7-1|H 3.938 0.585 0.5744,1-1|H 2.807 -1.8575 0.2749,2-1|H -4.6124 -0.4267 0.1344,3-1',
  '2-(2-hydroxyethoxy)ethanol|C4H10O3|8117|3d|17|16|O -7.0E-4 -0.3967 0|O 3.5668 0.2975 -0.0074|O -3.5664 0.2978 0.0074|C 1.1752 0.4038 0.0044,0-1|C -1.1748 0.4032 -0.0044,0-1|C 2.3909 -0.5028 0.0089,1-1,3-1|C -2.3909 -0.5029 -0.0089,2-1,4-1|H 1.1923 1.0504 -0.8814,3-1|H 1.1894 1.0516 0.8893,3-1|H -1.1923 1.05 0.8812,4-1|H -1.1894 1.0512 -0.8892,4-1|H 2.3957 -1.1697 -0.8596,5-1|H 2.4045 -1.1322 0.9044,5-1|H -2.396 -1.1698 0.8596,6-1|H -2.4048 -1.1322 -0.9044,6-1|H 3.5531 0.8216 -0.8264,1-1|H -3.5526 0.8219 0.8264,2-1',
  '2-(2-hydroxyethyl)-1-nitro-guanidine|C3H8N4O3|410045|3d|18|17|O -2.8968 -1.4153 -0.6533|O 3.3162 -0.7265 -0.0622|O 1.2945 -1.5496 0.2197|N -0.7034 0.1441 0.1655|N 1.6184 0.6587 -0.1032|N 0.1104 2.3549 -0.1996|N 2.0884 -0.6232 0.0287,1-1,2-2,4-1|C -2.0641 0.6605 0.2138,3-1|C -3.0275 -0.4937 0.4213,0-1,7-1|C 0.2638 0.99 -0.0307,3-2,4-1,5-1|H -2.1828 1.3759 1.0355,7-1|H -2.3082 1.1549 -0.7343,7-1|H -4.0609 -0.136 0.4438,8-1|H -2.8222 -1.0241 1.3568,8-1|H 2.2608 1.4315 -0.2614,4-1|H -0.7979 2.8044 -0.1796,5-1|H 0.9112 2.9592 -0.3496,5-1|H -1.9723 -1.7165 -0.6682,0-1',
  '2-(2-hydroxyethyl)guanidine|C3H9N3O|44993|3d|16|15|O -2.5825 -0.7129 -0.5301|N 0.0946 -0.327 0.245|N 2.2855 -1.0885 0.1112|N 1.9222 1.1138 -0.3501|C -0.8297 0.7921 0.1155,1-1|C -2.2401 0.3082 0.3981,0-1,4-1|C 1.35 -0.0858 0.0105,1-2,2-1,3-1|H -0.5779 1.5914 0.8216,4-1|H -0.792 1.1888 -0.9065,4-1|H -2.9586 1.1259 0.2903,5-1|H -2.3284 -0.1018 1.4093,5-1|H 2.0164 -2.0316 0.3695,2-1|H 3.2687 -0.9165 -0.0676,2-1|H 2.9211 1.1893 -0.5096,3-1|H 1.3762 1.9598 -0.468,3-1|H -1.9304 -1.4276 -0.431,0-1',
  '2-(2-hydroxyethylamino)-2-keto-acetic acid|C4H7NO4|165301|3d|16|15|O 2.9081 -1.0147 -0.6865|O -0.6818 1.6568 -0.1965|O -2.8557 0.3026 -0.5272|O -1.8312 -1.5885 0.247|N 0.4811 -0.2012 0.6124|C 1.7601 0.4268 0.8506,4-1|C 2.656 0.3487 -0.3721,0-1,5-1|C -0.6095 0.4778 0.1132,1-2,4-1|C -1.8271 -0.4084 -0.0409,2-1,3-2,7-1|H 2.2158 -0.1056 1.692,5-1|H 1.6013 1.4715 1.1372,5-1|H 3.6157 0.8354 -0.1754,6-1|H 2.1969 0.8262 -1.2437,6-1|H 0.3932 -1.1913 0.8228,4-1|H 2.0499 -1.4365 -0.863,0-1|H -3.6636 -0.2425 -0.6393,2-1',
  '2-(2-hydroxyethylamino)-2-nitro-ethanol|C4H10N2O4|23618238|3d|20|19|O -2.2029 2.0568 0.1251|O 4.1803 0.2383 0.1323|O -2.2987 -1.3437 0.9666|O -1.7891 -1.1383 -1.164|N 0.5738 -0.4659 -0.0963|N -1.658 -0.8416 0.0314,2-1,3-2|C -0.6292 0.2308 0.3534,4-1,5-1|C 1.7916 0.2552 0.2543,4-1|C -0.9885 1.5156 -0.3884,0-1,6-1|C 3.0206 -0.5072 -0.2143,1-1,7-1|H -0.6582 0.358 1.4418,6-1|H 0.5455 -0.5899 -1.1093,4-1|H 1.8531 0.4006 1.3399,7-1|H 1.8092 1.2539 -0.1971,7-1|H -0.2127 2.2739 -0.2442,8-1|H -1.1128 1.3565 -1.4652,8-1|H 3.0108 -0.6436 -1.3009,9-1|H 3.0823 -1.4893 0.2663,9-1|H -2.3817 2.8747 -0.3694,0-1|H 4.9492 -0.2702 -0.1773,1-1',
  '2-(2-hydroxyethylamino)-2-nitroso-ethanol|C4H10N2O3|23189251|3d|19|18|O 3.178 0.856 0.4376|O -3.9375 -0.2307 0.3363|O 1.5149 -2.029 0.2061|N -0.4324 0.66 -0.3579|N 1.3131 -1.1017 -0.5866,2-2|C 0.8659 0.1564 0.113,3-1,4-1|C -1.5544 -0.0425 0.2552,3-1|C 1.9283 1.2397 -0.1301,0-1,5-1|C -2.8759 0.4919 -0.2735,1-1,6-1|H 0.8377 -0.0502 1.1914,5-1|H -1.5014 -1.1186 0.0491,6-1|H -1.5334 0.0677 1.3468,6-1|H -0.5157 1.6535 -0.1416,3-1|H 1.6332 2.1841 0.3412,7-1|H 2.0812 1.4199 -1.2009,7-1|H -2.9476 0.362 -1.3586,8-1|H -2.9973 1.5536 -0.034,8-1|H 3.8057 1.5766 0.2575,0-1|H -4.7682 0.1295 -0.0185,1-1',
  '2-(2-hydroxyethylamino)acetaldehyde|C4H9NO2|23554324|3d|16|15|O 3.4787 0.0029 -0.0087|O -2.8 -0.9342 0.0044|N -0.1985 -0.1164 0.0069|C 1.1331 0.4705 0.0218,2-1|C 2.1981 -0.6142 -0.0071,0-1,3-1|C -1.2249 0.9177 -0.0076,2-1|C -2.5865 0.2737 -0.0098,1-2,5-1|H 1.2742 1.0858 0.9192,3-1|H 1.2774 1.1357 -0.8391,3-1|H -0.2992 -0.708 -0.818,2-1|H 2.1114 -1.2298 -0.9088,4-1|H 2.1256 -1.2616 0.8733,4-1|H -1.1619 1.55 0.884,5-1|H -1.1498 1.5437 -0.903,5-1|H -3.432 0.9835 -0.0239,6-1|H 4.1391 -0.7106 -0.0267,0-1',
  '2-(2-hydroxyethylamino)acetamide|C4H10N2O2|15323524|3d|18|17|O 3.9177 0.173 -0.0268|O -2.2403 -1.2882 -0.1232|N 0.2584 -0.2063 0.0917|N -3.1885 0.7655 0.2787|C 1.5434 0.4446 -0.1277,2-1|C -0.8412 0.6735 -0.2763,2-1|C 2.6871 -0.4956 0.2178,0-1,4-1|C -2.1365 -0.0666 -0.0342,1-2,3-1,5-1|H 1.6255 1.356 0.478,4-1|H 1.645 0.7553 -1.1751,4-1|H 0.1763 -0.4678 1.0742,2-1|H -0.8199 1.5934 0.3191,5-1|H -0.803 0.9357 -1.3395,5-1|H 2.6618 -1.3961 -0.4043,6-1|H 2.6601 -0.8008 1.2692,6-1|H 3.9492 0.9523 0.5541,0-1|H -4.1134 0.3899 0.4601,3-1|H -3.0879 1.7737 0.3362,3-1',
  '2-(2-hydroxyethylamino)acetic acid|C4H9NO3|225935|3d|17|16|O -3.9192 0.2021 0.0106|O 3.2265 0.748 -0.018|O 2.2125 -1.2856 0.0063|N -0.2667 -0.239 -0.0134|C -1.5416 0.4626 -0.0117,3-1|C 0.8466 0.7003 0.0254,3-1|C -2.6977 -0.5248 -0.0084,0-1,4-1|C 2.1396 -0.0636 0.0093,1-1,2-2,5-1|H -1.6278 1.1101 -0.8933,4-1|H -1.6277 1.1162 0.8657,4-1|H -0.2191 -0.8577 0.7962,3-1|H 0.8163 1.3039 0.9389,5-1|H 0.8272 1.3507 -0.8556,5-1|H -2.666 -1.168 0.8776,6-1|H -2.6816 -1.1539 -0.9047,6-1|H -4.6397 -0.451 0.0118,0-1|H 4.0641 0.2377 -0.0356,1-1',
  '2-(2-hydroxyethylamino)acetonitrile|C4H8N2O|11286443|3d|15|14|O 3.598 0.0897 -0.0119|N -0.0655 -0.2478 0.0113|N -3.503 -0.4475 -0.0015|C 1.2289 0.4172 0.0194,1-1|C 2.3564 -0.6025 -0.0033,0-1,3-1|C -1.1516 0.7233 -0.0091,1-1|C -2.4632 0.0677 -0.0049,2-3,5-1|H 1.3353 1.0464 0.9119,3-1|H 1.3331 1.0832 -0.8468,3-1|H 2.3052 -1.2289 -0.9002,4-1|H 2.3237 -1.2463 0.882,4-1|H -0.1304 -0.8505 -0.8092,1-1|H -1.0753 1.3588 -0.8994,5-1|H -1.0848 1.3771 0.8685,5-1|H 4.2996 -0.5835 -0.0258,0-1',
  '2-(2-hydroxyethylamino)ethanol|C4H11NO2|8113|3d|18|17|O 3.5915 -0.3494 0.0029|O -3.5918 -0.3491 -0.0029|N 7.0E-4 0.4525 0|C 1.1997 -0.372 -0.0191,2-1|C -1.2001 -0.3726 0.019,2-1|C 2.4481 0.4953 0.0051,0-1,3-1|C -2.4481 0.4953 -0.0051,1-1,4-1|H 1.2214 -1.0031 -0.9163,3-1|H 1.2211 -1.052 0.8421,3-1|H -1.2186 -1.011 0.9114,4-1|H -1.2206 -1.0456 -0.8474,4-1|H 0.0116 1.0623 0.8172,2-1|H 2.4807 1.1166 0.9065,5-1|H 2.4942 1.1446 -0.8756,5-1|H -2.4847 1.112 -0.9089,6-1|H -2.5018 1.156 0.8667,6-1|H 4.3731 0.2288 0.0182,0-1|H -3.5719 -0.8685 0.8189,1-1',
  '2-(2-hydroxyethylideneamino)ethanol|C4H9NO2|116873|3d|16|15|O 2.7861 0.9195 0.0016|O -3.2136 -0.1881 -0.4549|N 0.0951 0.0781 -0.0726|C 1.1734 -0.8304 0.3039,2-1|C 2.4509 -0.4038 -0.3957,0-1,3-1|C -1.0436 -0.2112 0.4506,2-2|C -2.2483 0.636 0.1672,1-1,5-1|H 1.3253 -0.7887 1.3895,3-1|H 0.9304 -1.8609 0.0198,3-1|H 2.3237 -0.4154 -1.4831,4-1|H 3.2759 -1.0701 -0.1256,4-1|H -1.1835 -1.0728 1.1273,5-1|H -2.6482 1.0073 1.1143,6-1|H -1.9952 1.4704 -0.4923,6-1|H 3.6075 1.1566 -0.4617,0-1|H -4.0147 0.3496 -0.5754,1-1',
  '2-(2-hydroxyethylideneamino)guanidine|C3H8N4O|416016|3d|16|15|O 3.5235 0.1084 -0.6576|N -0.7794 0.6417 0.0931|N 0.2923 -0.2426 0.1678,1-1|N -3.0998 0.729 -0.1432|N -2.1184 -1.3348 -0.1259|C 2.7042 -0.3308 0.4072,0-1|C 1.4011 0.4034 0.3087,2-2,5-1|C -1.9234 0.0257 -0.0502,1-2,3-1,4-1|H 2.5644 -1.4134 0.3493,5-1|H 3.1871 -0.0695 1.3521,5-1|H 1.4405 1.5064 0.3695,6-1|H -3.1094 1.7423 -0.1029,3-1|H -3.9912 0.2584 -0.2546,3-1|H -3.0451 -1.7314 -0.2374,4-1|H -1.3378 -1.9799 -0.0712,4-1|H 3.1255 -0.211 -1.4856,0-1',
  '2-(2-hydroxyethylperoxy)ethanol|C4H10O4|20089624|3d|18|17|O 0.5654 -0.4603 -0.2414|O -0.5666 0.4578 -0.242,0-1|O 4.0892 0.2936 0.2313|O -4.0889 -0.2918 0.2319|C 1.7075 0.3537 -0.0038,0-1|C -1.7073 -0.3538 -0.0034,1-1|C 2.9449 -0.523 0.0141,2-1,4-1|C -2.9442 0.5237 0.0133,3-1,5-1|H 1.5986 0.8759 0.9539,4-1|H 1.7913 1.1128 -0.7904,4-1|H -1.7927 -1.1143 -0.7885,5-1|H -1.5995 -0.8749 0.9551,5-1|H 3.0575 -1.0544 -0.9368,6-1|H 2.8788 -1.2708 0.8113,6-1|H -3.0566 1.0537 -0.9385,7-1|H -2.8775 1.2727 0.8092,7-1|H 4.8623 -0.2961 0.2374,2-1|H -4.8617 0.2985 0.2371,3-1',
  '2-(2-hydroxyethylphosphino)ethanol|C4H11O2P|12909463|3d|18|17|P 0.219 1.0423 -0.3823|O 2.9275 -0.4531 -0.8289|O -3.4325 -0.6649 0.1145|C 1.534 0.5873 0.8408,0-1|C -1.0798 -0.1395 0.138,0-1|C 2.2997 -0.6616 0.4307,1-1,3-1|C -2.468 0.2895 -0.3128,2-1,4-1|H 2.2274 1.435 0.8834,3-1|H 1.1048 0.4613 1.8397,3-1|H -0.854 -1.136 -0.2584,4-1|H -1.0889 -0.2481 1.2289,4-1|H -0.2731 2.1777 0.3041,0-1|H 1.6504 -1.5401 0.3551,5-1|H 3.0822 -0.8816 1.1634,5-1|H -2.5329 0.3759 -1.4031,6-1|H -2.7448 1.2578 0.1178,6-1|H 2.227 -0.2517 -1.4726,1-1|H -3.1981 -1.5183 -0.2885,2-1',
  '2-(2-hydroxyethynylamino)ethynol|C4H3NO2|18784373|3d|10|9|O -3.3961 0.8642 4.0E-4|O 3.3989 0.8611 4.0E-4|N -0.0031 -1.189 5.0E-4|C -1.2333 -0.4454 -1.0E-4,2-1|C 1.2331 -0.4432 0,2-1|C -2.2602 0.1758 -6.0E-4,0-1,3-3|C 2.2608 0.1764 -6.0E-4,1-1,4-3|H -0.0018 -2.2038 0.0018,2-1|H -3.6024 1.1812 -0.8951,0-1|H 3.2272 1.8063 -0.1489,1-1',
  '2-(2-hydroxypropyl)-1-nitro-guanidine|C4H10N4O3|412038|3d|21|20|O -2.6574 -0.8936 1.2113|O 3.4961 -0.9479 0.0134|O 1.3896 -1.5853 0.015|N -0.4293 0.2999 -0.0097|N 1.9451 0.6002 -0.0093|N 0.6161 2.4424 -0.0326|N 2.2801 -0.7299 0.0079,1-1,2-2,4-1|C -2.8186 -0.1276 0.019,0-1|C -1.735 0.9446 -0.0193,3-1,7-1|C -2.7128 -1.0615 -1.1788,7-1|C 0.6261 1.0587 -0.0168,3-2,4-1,5-1|H -3.8058 0.346 0.0455,7-1|H -1.862 1.5616 -0.9168,8-1|H -1.8413 1.5786 0.8695,8-1|H -3.5333 -1.7877 -1.1612,9-1|H -2.7657 -0.5091 -2.1219,9-1|H -1.7878 -1.6477 -1.1602,9-1|H -3.3624 -1.5632 1.2263,0-1|H 2.6682 1.3157 -0.0161,4-1|H -0.2445 2.9777 -0.0411,5-1|H 1.4798 2.9742 -0.0377,5-1',
  '2-(2-hydroxypropyl)guanidine|C4H11N3O|551574|3d|19|18|O -2.1588 0.2328 -1.237|N 0.3785 0.3163 -0.0263|N 2.5393 1.1432 -0.1129|N 2.3045 -1.1111 0.1277|C -1.9476 -0.4049 0.0212,0-1|C -0.4932 -0.8567 0.0984,1-1,4-1|C -2.2776 0.584 1.1307,4-1|C 1.6548 0.0963 -0.0017,1-2,2-1,3-1|H -2.6084 -1.2764 0.08,4-1|H -0.3174 -1.3733 1.0495,5-1|H -0.2966 -1.5492 -0.7293,5-1|H -3.3395 0.8514 1.0907,6-1|H -2.0689 0.1609 2.118,6-1|H -1.7237 1.5225 1.0206,6-1|H -3.0923 0.5028 -1.2751,0-1|H 2.2111 2.0974 -0.215,2-1|H 3.5423 0.9943 -0.096,2-1|H 3.3176 -1.1612 0.134,3-1|H 1.8039 -1.9874 0.2218,3-1',
  '2-(2-iminoethylideneamino)ethylamine|C4H9N3|21270808|3d|16|15|N 3.6085 0.2625 -0.0201|N -0.0585 -0.3661 0.0113|N -3.5236 0.2598 -0.0111|C 2.3684 -0.5023 7.0E-4,0-1|C 1.1684 0.4337 0.0202,1-1,3-1|C -1.1357 0.3225 0.0047,1-2|C -2.4276 -0.4102 -0.0058,2-2,5-1|H 1.1992 1.0624 0.9194,4-1|H 1.1943 1.0905 -0.8589,4-1|H 2.3533 -1.1559 0.8803,3-1|H 2.3278 -1.148 -0.8836,3-1|H 4.401 -0.3771 0.0183,0-1|H 3.6689 0.8426 0.8158,0-1|H -1.194 1.4238 0.0057,5-1|H -2.3823 -1.5102 -0.0084,6-1|H -4.3191 -0.3881 -0.0181,2-1',
  '2-(2-ketoethoxy)acetaldehyde|C4H6O3|81958|3d|13|12|O 0 -0.1573 0|O -2.3965 1.1309 -0.0031|O 2.3964 1.1309 0.0031|C -1.175 -0.9567 0.0012,0-1|C 1.175 -0.9568 -0.0012,0-1|C -2.4103 -0.0955 0.0025,1-2,3-1|C 2.4104 -0.0955 -0.0025,2-2,4-1|H -1.2022 -1.585 0.8977,3-1|H -1.2043 -1.5855 -0.8947,3-1|H 1.2022 -1.5851 -0.8975,4-1|H 1.2042 -1.5853 0.8949,4-1|H -3.3663 -0.6466 0.0073,5-1|H 3.3663 -0.6466 -0.0074,6-1',
  '2-(2-ketoethoxy)acetic acid|C4H6O4|15388052|3d|14|13|O 0.4306 -0.0925 4.0E-4|O -3.1298 -0.4872 -0.0195|O -1.8485 1.3956 0.0118|O 2.9203 1.0045 -0.0107|C -0.8033 -0.7977 0.0105,0-1|C 1.5396 -0.9813 0.0080,0-1|C -1.9473 0.1778 0.0021,1-1,2-2,4-1|C 2.8384 -0.2192 -0.0028,3-2,5-1|H -0.873 -1.4256 -0.8842,4-1|H -0.871 -1.4068 0.9182,4-1|H 1.5171 -1.6195 -0.8814,5-1|H 1.5206 -1.6005 0.9109,5-1|H 3.7484 -0.8433 -0.0016,7-1|H -3.8949 0.1268 -0.0259,1-1',
  '2-(2-ketoethylamino)acetaldehyde|C4H7NO2|20268664|3d|14|13|O -2.4043 1.1377 -0.0028|O 2.4043 1.1377 0.0028|N 1.0E-4 -0.1488 -0.0069|C -1.2001 -0.9743 0.0014,2-1|C 1.2001 -0.9744 -9.0E-4,2-1|C -2.4185 -0.0889 0.0054,0-2,3-1|C 2.4185 -0.089 9.0E-4,1-2,4-1|H -1.2529 -1.613 -0.8866,3-1|H -1.2442 -1.5979 0.9003,3-1|H 1.246 -1.5985 0.8976,4-1|H 1.2511 -1.6126 -0.8892,4-1|H -7.0E-4 0.4368 -0.8425,2-1|H -3.3811 -0.6296 0.0154,5-1|H 3.381 -0.6296 0.0023,6-1',
  '2-(2-ketoethylamino)acetonitrile|C4H6N2O|23525993|3d|13|12|O 2.5928 1.1357 7.0E-4|N 0.138 -0.0515 -0.0083|N -3.2174 0.7204 0.0016|C 1.3032 -0.9254 0.0016,1-1|C -1.095 -0.8272 9.0E-4,1-1|C 2.5568 -0.0906 0.0024,0-2,3-1|C -2.2784 0.0385 0.0012,2-3,4-1|H 1.3235 -1.5482 0.902,3-1|H 1.3299 -1.5678 -0.8849,3-1|H 0.1638 0.531 -0.8458,1-1|H -1.1281 -1.4651 0.8921,4-1|H -1.1352 -1.4848 -0.8757,4-1|H 3.4965 -0.6701 0.0063,5-1',
  '2-(2-ketoethylazo)acetaldehyde|C4H6N2O2|19922773|3d|14|13|O -3.2241 0.7804 0.0211|O 3.2239 -0.7807 0.0211|N -0.5946 0.1891 -0.0145|N 0.5944 -0.1888 -0.0145,2-2|C -1.5199 -0.9426 -0.0142,2-1|C 1.5202 0.9427 -0.0142,3-1|C -2.9248 -0.409 0.0076,0-2,4-1|C 2.9249 0.4088 0.0076,1-2,5-1|H -1.3792 -1.5683 0.8733,4-1|H -1.3996 -1.5507 -0.9168,4-1|H 1.3795 1.5684 0.8735,5-1|H 1.4 1.5509 -0.9167,5-1|H -3.7144 -1.1802 0.0099,6-1|H 3.7147 1.1798 0.0106,7-1',
  '2-(2-ketoethylideneamino)acetaldehyde|C4H5NO2|22094693|3d|12|11|O 2.6815 -0.975 0.0030|O -3.325 -0.0597 0.0064|N 0.1453 -0.0654 -0.0083|C 1.2001 0.9432 -0.0029,2-1|C 2.5295 0.2422 0.0037,0-2,3-1|C -1.0375 0.4272 0.0038,2-2|C -2.1938 -0.5125 -0.0057,1-2,5-1|H 1.1475 1.5707 0.8933,3-1|H 1.1556 1.57 -0.8998,3-1|H 3.4074 0.9112 0.0083,4-1|H -1.2846 1.5017 0.0193,5-1|H -1.9424 -1.5846 -0.0221,6-1',
  '2-(2-ketoethylideneamino)acetic acid|C4H5NO3|23544741|3d|13|12|O -3.1675 0.7229 -0.0127|O -2.1454 -1.31 2.0E-4|O 3.7706 0.1282 -0.0077|N 0.3139 -0.1791 0.0067|C -0.8244 0.7342 0.0143,3-1|C -2.0797 -0.0898 -4.0E-4,0-1,1-2,4-1|C 1.4495 0.4146 0.0012,3-2|C 2.683 -0.4212 -0.0015,2-2,6-1|H -0.8159 1.3691 -0.8788,4-1|H -0.822 1.3461 0.923,4-1|H 1.6024 1.5067 -2.0E-4,6-1|H 2.5256 -1.5112 0.0013,7-1|H -4.0053 0.2127 -0.0215,0-1',
  '2-(2-ketovinyloxy)ethenone|C4H2O3|22715204|3d|9|8|O 1.0E-4 0.0754 0|O 3.3272 0.5752 0|O -3.3271 0.5752 0|C 1.165 -0.6195 0,0-1|C -1.165 -0.6195 0,0-1|C 2.2977 0.0066 0,1-2,3-2|C -2.2977 0.0066 0,2-2,4-2|H 1.0989 -1.6967 -0.0010,3-1|H -1.099 -1.6968 8.0E-4,4-1',
  '2-(2-methoxyethyl)-1-nitro-guanidine|C4H10N4O3|411483|3d|21|20|O -2.7817 0.6256 -0.4686|O 3.4607 1.3037 -0.0669|O 1.3132 1.6435 0.2741|N -0.258 -0.4507 0.178|N 2.1143 -0.424 -0.137|N 1.0204 -2.4097 -0.2815|N 2.2892 0.9255 0.0363,1-1,2-2,4-1|C -1.4684 -1.2592 0.2221,3-1|C -2.6525 -0.3657 0.5424,0-1,7-1|C 0.8692 -1.0517 -0.0617,3-2,4-1,5-1|C -3.9064 1.4627 -0.2372,0-1|H -1.6347 -1.7308 -0.754,7-1|H -1.3933 -2.0365 0.991,7-1|H -2.5044 0.1235 1.5125,8-1|H -3.5659 -0.97 0.5865,8-1|H 2.9093 -1.0277 -0.3329,4-1|H -4.8303 0.8765 -0.2504,10-1|H -3.9532 2.2054 -1.0382,10-1|H -3.8051 1.986 0.7185,10-1|H 0.235 -3.0505 -0.2724,5-1|H 1.9325 -2.8143 -0.4633,5-1',
  '2-(2-methoxyethyl)guanidine|C4H11N3O|13805823|3d|19|18|O -2.1758 0.3198 -0.4013|N 0.5655 0.2463 0.2533|N 2.6448 1.2752 0.1299|N 2.5487 -0.9383 -0.4053|C -0.2162 -0.9729 0.0919,1-1|C -1.6616 -0.6896 0.4577,0-1,4-1|C 1.8381 0.1691 0.0013,1-2,2-1,3-1|C -3.5436 0.5904 -0.1274,0-1|H -0.1731 -1.3046 -0.9527,4-1|H 0.1642 -1.7713 0.7394,4-1|H -1.7277 -0.3486 1.4978,5-1|H -2.2534 -1.6056 0.3473,5-1|H -4.1522 -0.304 -0.2921,7-1|H -3.8829 1.3736 -0.8105,7-1|H -3.666 0.9462 0.9002,7-1|H 2.2652 2.1691 0.4221,2-1|H 3.6394 1.2317 -0.0636,2-1|H 3.5474 -0.8851 -0.5747,3-1|H 2.1086 -1.8396 -0.552,3-1',
  '2-(2-nitroethoxy)ethanol|C4H9NO4|23019770|3d|18|17|O -0.6692 0.2691 -0.0837|O -3.1895 -0.8116 -0.6384|O 1.6895 -1.5248 -0.154|O 2.9193 0.0012 0.8526|N 2.0878 -0.3584 0.0022,2-1,3-2|C 0.3212 1.2762 -0.255,0-1|C -1.8429 0.7917 0.5223,0-1|C 1.5507 0.6754 -0.9024,4-1,5-1|C -2.867 -0.3188 0.6564,1-1,6-1|H 0.5708 1.714 0.7195,5-1|H -0.0748 2.0684 -0.9009,5-1|H -1.6029 1.1979 1.511,6-1|H -2.2456 1.5906 -0.1112,6-1|H 1.3127 0.1801 -1.8494,7-1|H 2.334 1.4208 -1.0678,7-1|H -3.7801 0.0499 1.1325,8-1|H -2.4598 -1.151 1.2393,8-1|H -3.8451 -1.5197 -0.5185,1-1',
  '2-(3,3-dihydroxypropyl)guanidine|C4H11N3O2|20660158|3d|20|19|O 2.1387 0.2399 1.4113|O 3.3536 -0.6139 -0.3941|N -0.8938 -0.3039 -0.3415|N -2.9562 -1.2707 0.0882|N -2.8025 0.9905 0.3304|C 1.3331 0.5792 -0.8292|C -0.0913 0.9185 -0.4026,2-1,5-1|C 2.0541 -0.3693 0.1306,0-1,1-1,5-1|C -2.1357 -0.1703 0.0069,2-2,3-1,4-1|H 1.3267 0.1363 -1.8333,5-1|H 1.9035 1.5136 -0.9099,5-1|H -0.5149 1.6126 -1.1387,6-1|H -0.0739 1.4195 0.5725,6-1|H 1.5175 -1.321 0.2112,7-1|H 2.2435 -0.4754 2.0613,0-1|H 3.6549 -1.4617 -0.0259,1-1|H -2.6081 -2.2 -0.1213,3-1|H -3.9301 -1.1873 0.3581,3-1|H -2.3477 1.8964 0.3212,4-1|H -3.7829 0.9746 0.5901,4-1',
  '2-(3-aminopropoxy)guanidine|C4H12N4O|126170|3d|21|20|O 0.3359 0.1916 0.0052|N -4.5015 0.4361 -0.015|N 1.4402 -0.6728 -6.0E-4,0-1|N 3.7739 -0.6081 -0.0078|N 2.6602 1.3879 3.0E-4|C -2.0558 0.3204 0.0134|C -3.3599 -0.4706 -1.0E-4,1-1,5-1|C -0.8435 -0.6008 0.0071,0-1,5-1|C 2.5505 0.0163 -0.0025,2-2,3-1,4-1|H -2.0025 0.9892 -0.8555,5-1|H -2.0093 0.9721 0.8956,5-1|H -3.4251 -1.115 0.8831,6-1|H -3.4061 -1.1169 -0.883,6-1|H -0.8552 -1.2359 -0.8868,7-1|H -0.8503 -1.2413 0.8971,7-1|H -4.4439 1.0462 -0.8297,1-1|H -4.4614 1.0507 0.7975,1-1|H 3.846 -1.6198 -0.0106,3-1|H 4.639 -0.079 -0.0099,3-1|H 3.5645 1.8468 -0.0025,4-1|H 1.8363 1.9793 0.0037,4-1',
  '2-(3-aminopropyl)-1-hydroxy-guanidine|C4H12N4O|657086|3d|21|20|O -2.1642 -1.9521 0.1025|N -0.3646 0.0637 0.2332|N 3.8255 -0.8132 -0.113|N -2.5886 -0.6438 0.0152,0-1|N -2.1425 1.5474 -0.382|C 1.986 0.6901 0.493|C 0.5816 1.1776 0.1526,1-1,5-1|C 2.4743 -0.3943 -0.4689,2-1,5-1|C -1.6077 0.3246 -0.0326,1-2,3-1,4-1|H 2.6715 1.5465 0.4691,5-1|H 1.9931 0.3006 1.5193,5-1|H 0.3054 1.9638 0.8653,6-1|H 0.586 1.607 -0.8567,6-1|H 1.8186 -1.2704 -0.439,7-1|H 2.4752 -0.0184 -1.4976,7-1|H 3.8364 -1.1541 0.8477,2-1|H 4.4496 -0.0073 -0.1306,2-1|H -3.5421 -0.4871 -0.2926,3-1|H -3.1347 1.6485 -0.5672,4-1|H -1.5754 2.3834 -0.4655,4-1|H -2.8965 -2.3664 0.5895,0-1',
  '2-(3-aminopropyl)guanidine|C4H12N4|11240460|3d|20|19|N -0.606 0.2489 -0.2665|N 3.6633 0.5582 0.0852|N -2.6765 1.2819 -0.1323|N -2.5844 -0.9274 0.4206|C 1.6362 -0.7122 -0.4512|C 0.1757 -0.9775 -0.1012,0-1,4-1|C 2.2649 0.3544 0.447,1-1,4-1|C -1.8731 0.1737 -0.0016,0-2,2-1,3-1|H 2.1957 -1.6519 -0.3626,4-1|H 1.7034 -0.3951 -1.4999,4-1|H -0.2035 -1.7628 -0.7662,5-1|H 0.1142 -1.337 0.9333,5-1|H 1.7377 1.309 0.3517,6-1|H 2.2075 0.0498 1.4974,6-1|H 3.727 0.831 -0.895,1-1|H 4.1691 -0.3234 0.1632,1-1|H -2.2959 2.1716 -0.4359,2-1|H -3.6695 1.244 0.0697,2-1|H -3.5813 -0.8686 0.5983,3-1|H -2.1472 -1.83 0.5682,3-1',
  '2-(3-hydroxypropyl)guanidine|C4H11N3O|448504|3d|19|18|O 3.6377 0.5328 -0.0555|N -0.6024 0.2618 0.2356|N -2.6843 1.2745 0.1241|N -2.5857 -0.9467 -0.3773|C 1.6388 -0.6888 0.4443|C 0.1858 -0.9618 0.0819,1-1,4-1|C 2.2847 0.3584 -0.4548,0-1,4-1|C -1.8746 0.1699 0.0017,1-2,2-1,3-1|H 2.211 -1.6229 0.3864,4-1|H 1.7107 -0.3578 1.4882,4-1|H 0.1328 -1.3254 -0.9515,5-1|H -0.1938 -1.7465 0.7474,5-1|H 2.2669 0.0515 -1.5053,6-1|H 1.7841 1.327 -0.368,6-1|H 4.0898 -0.3206 -0.169,0-1|H -2.3047 2.1743 0.3976,2-1|H -3.6814 1.2235 -0.0537,2-1|H -3.5869 -0.9004 -0.5334,3-1|H -2.1438 -1.8484 -0.5163,3-1',
  '2-(3-ketopropyl)guanidine|C4H9N3O|20647862|3d|17|16|O -3.1204 -0.9286 0.022|N 0.855 0.6679 0.0211|N 3.1756 0.5609 -0.0046|N 2.0451 -1.4182 -0.0198|C -0.4106 -0.0544 0.0246,1-1|C -1.5624 0.9372 -0.0085,4-1|C 1.9413 -0.0451 1.0E-4,1-2,2-1,3-1|C -2.9237 0.2805 -0.035,0-2,5-1|H -0.4948 -0.6757 0.9251,4-1|H -0.4821 -0.7127 -0.8505,4-1|H -1.5269 1.593 0.8687,5-1|H -1.4872 1.5729 -0.898,5-1|H -3.7744 0.9807 -0.1009,7-1|H 3.2629 1.5713 0.0078,2-1|H 4.0325 0.0188 -0.0218,2-1|H 1.2314 -2.0226 -0.0161,3-1|H 2.9515 -1.8733 -0.0359,3-1',
  '2-(3-ketopropylamino)guanidine|C4H10N4O|19704322|3d|19|18|O -3.8109 -0.8673 -0.0183|N 0.2852 0.2957 0.119|N 1.2873 -0.6064 0.0464,1-1|N 3.596 -0.9026 -0.0705|N 2.8264 1.2459 -0.0321|C -1.0587 -0.2531 0.0491,1-1|C -2.1011 0.8568 -0.0166,5-1|C -3.5123 0.3211 -0.0649,0-2,6-1|C 2.4881 -0.0901 -0.0121,2-2,3-1,4-1|H -1.1537 -0.8903 -0.839,5-1|H -1.244 -0.8904 0.9224,5-1|H -2.0298 1.5086 0.8615,6-1|H -1.9519 1.4722 -0.9111,6-1|H 0.3967 0.8937 0.937,1-1|H -4.2991 1.0915 -0.1407,7-1|H 3.5056 -1.9128 -0.0666,3-1|H 4.5333 -0.5182 -0.1174,3-1|H 2.116 1.969 -0.0043,4-1|H 3.7942 1.5453 -0.0796,4-1',
  '2-(N\',N\'-dihydroxyhydrazino)propionamide|C3H9N3O3|5150127|3d|18|17|O -1.1504 -1.043 -1.271|O 1.7038 -0.3245 1.4|O 2.7718 -0.1814 -0.6727|N 0.6674 0.8451 -0.3848|N 1.4737 -0.2776 -0.033,1-1,2-1,3-1|N -2.0647 -1.1283 0.8332|C -0.6162 0.7319 0.3026,3-1|C -1.4968 1.932 -0.0223,6-1|C -1.2886 -0.5542 -0.1521,0-2,5-1,6-1|H -0.48 0.7163 1.3916,6-1|H -1.6973 2.0034 -1.0976,7-1|H -2.4657 1.8506 0.4828,7-1|H -1.0264 2.867 0.3007,7-1|H 1.1403 1.6984 -0.0893,3-1|H -2.1751 -0.7134 1.7529,5-1|H -2.5654 -1.9941 0.6624,5-1|H 1.32 -1.1963 1.5937,1-1|H 3.3199 0.0208 0.1041,2-1',
  '2-(N\',N\'-dihydroxyhydrazino)propionic acid|C3H8N2O4|3997770|3d|17|16|O 2.7977 0.5633 -0.3966|O 1.9707 -1.5081 0.0376|O -2.9315 -0.8515 0.3781|O -2.0947 0.7382 -1.1155|N -0.588 -0.579 0.1324|N -1.8474 0.0893 0.158,2-1,3-1,4-1|C 0.4619 0.4128 -0.0913,4-1|C 0.4401 1.4455 1.0275,6-1|C 1.7912 -0.3104 -0.1302,0-1,1-2,6-1|H 0.3467 0.8981 -1.069,6-1|H 1.2828 2.1403 0.9356,7-1|H -0.4678 2.0578 1.0218,7-1|H 0.5303 0.972 2.0127,7-1|H -0.5913 -1.2517 -0.6339,4-1|H 3.67 0.1159 -0.4317,0-1|H -3.2896 -0.4883 1.2055,2-1|H -2.793 0.1567 -1.4601,3-1',
  '2-(N\',N\'-dimethylhydrazino)acetic acid|C4H10N2O2|21795931|3d|18|17|O -2.9054 -0.7404 -0.3156|O -2.0013 1.1532 0.5559|N 1.7995 -0.1551 -0.3048|N 0.5188 0.3911 0.0773,2-1|C -0.5284 -0.53 -0.3428,3-1|C 2.7493 0.9552 -0.3646,2-1|C 2.2308 -1.1417 0.6886,2-1|C -1.8634 0.0678 0.0059,0-1,1-2,4-1|H 0.4799 0.5431 1.0851,3-1|H -0.4621 -1.4955 0.1686,4-1|H -0.5017 -0.6788 -1.4283,4-1|H 2.4358 1.692 -1.1136,5-1|H 3.7373 0.5963 -0.6744,5-1|H 2.8584 1.4696 0.5982,5-1|H 1.578 -2.0203 0.7034,6-1|H 2.2761 -0.7273 1.7032,6-1|H 3.2297 -1.5166 0.4353,6-1|H -3.7669 -0.3438 -0.0649,0-1',
  '2-(N\',N\'-dimethylhydrazino)acetonitrile|C4H9N3|24973796|3d|16|15|N 1.5231 -0.0080 0.2925|N 0.2205 -0.3569 -0.2234,0-1|N -3.2194 -0.2249 -0.2773|C 2.4358 -1.0986 -0.0475,0-1|C 1.9758 1.2444 -0.318,0-1|C -0.7904 0.3961 0.5063,1-1|C -2.1455 0.0479 0.0674,2-3,5-1|H 0.1661 -0.1575 -1.2222,1-1|H 2.1063 -2.0368 0.4147,3-1|H 3.4387 -0.8935 0.3439,3-1|H 2.517 -1.2591 -1.1296,3-1|H 1.3566 2.0957 -0.0179,4-1|H 1.9924 1.1981 -1.4139,4-1|H 2.9911 1.4811 0.0218,4-1|H -0.667 1.4768 0.3759,5-1|H -0.7105 0.187 1.5806,5-1',
  '2-(N\',N\'-dimethylhydrazino)ethanol|C4H12N2O|13393280|3d|19|18|O -3.2312 0.2748 0.1351|N 1.5174 0.0416 0.3489|N 0.3312 -0.5985 -0.1684,1-1|C -0.8319 0.1919 0.2108,2-1|C -2.102 -0.4878 -0.2718,0-1,3-1|C 2.6603 -0.7966 -0.0112,1-1|C 1.6563 1.3745 -0.2434,1-1|H -0.8343 1.1955 -0.229,3-1|H -0.8861 0.3189 1.3,3-1|H 0.3822 -0.6717 -1.1848,2-1|H -2.2022 -1.489 0.16,4-1|H -2.1236 -0.5816 -1.3629,4-1|H 2.5577 -1.7985 0.4225,5-1|H 3.5865 -0.3754 0.3961,5-1|H 2.7814 -0.9026 -1.0964,5-1|H 1.5218 1.3775 -1.332,6-1|H 2.6577 1.7738 -0.038,6-1|H 0.9733 2.1003 0.2104,6-1|H -3.1584 1.1516 -0.2792,0-1',
  '2-(N\',N\'-dimethylhydrazino)ethylamine|C4H13N3|22001024|3d|20|19|N 0.3223 -0.4567 -0.3349|N 1.5034 0.0422 0.3289,0-1|N -3.2978 0.2203 0.2402|C -0.8509 0.1623 0.2666,0-1|C -2.122 -0.3864 -0.3745,2-1,3-1|C 2.5749 -0.9273 0.1047,1-1|C 1.8701 1.3455 -0.2309,1-1|H -0.8437 1.2516 0.142,3-1|H -0.8712 -0.0481 1.3443,3-1|H 0.3584 -0.266 -1.3358,0-1|H -2.1736 -1.4746 -0.2534,4-1|H -2.132 -0.1697 -1.4487,4-1|H 2.309 -1.9025 0.5299,5-1|H 3.4925 -0.6062 0.6105,5-1|H 2.8016 -1.0672 -0.9595,5-1|H 1.122 2.1133 -0.0094,6-1|H 2.0195 1.3112 -1.3171,6-1|H 2.8031 1.6995 0.2238,6-1|H -3.319 -0.0021 1.2346,2-1|H -4.1392 -0.1907 -0.1621,2-1',
  '2-(N\'-acetylhydrazino)-2-keto-acetamide|C4H7N3O3|3464598|3d|17|16|O -2.489 1.4356 0.0089|O 1.164 -1.6408 0.6221|O 3.1807 -0.1533 -0.7665|N -1.2856 -0.5376 -0.2314|N -0.0791 0.1079 -0.3221,3-1|N 2.2698 1.4677 0.6359|C -2.434 0.2104 -0.0671,0-2,3-1|C 1.0496 -0.5308 0.1272,1-2,4-1|C -3.6657 -0.6462 0.0523,6-1|C 2.2893 0.2871 -0.0593,2-2,5-1,7-1|H -1.277 -1.5506 -0.2944,3-1|H -0.0746 1.0325 -0.7408,4-1|H -3.5831 -1.5407 -0.5718,8-1|H -3.7966 -0.9444 1.0958,8-1|H -4.5393 -0.0758 -0.2756,8-1|H 3.0549 2.1094 0.5993,5-1|H 1.4797 1.7464 1.209,5-1',
  '2-(N\'-acetylhydrazino)acetic acid|C4H8N2O3|23171574|3d|17|16|O 3.3601 -0.686 -0.6231|O -2.2656 1.1843 -0.6914|O 2.5183 1.1166 0.4744|N 0.0216 0.1551 0.52|N -1.2041 -0.4901 0.5289,3-1|C 1.0311 -0.6904 -0.1026,3-1|C -2.28 0.1059 -0.1024,1-2,4-1|C 2.3584 0.0128 -0.031,0-1,2-2,5-1|C -3.5397 -0.708 0.0273,6-1|H 0.7887 -0.8618 -1.1569,5-1|H 1.1208 -1.648 0.4224,5-1|H 0.2689 0.3206 1.4955,3-1|H -1.2825 -1.3708 1.0285,4-1|H -4.0021 -0.505 0.9969,8-1|H -4.2354 -0.4346 -0.7711,8-1|H -3.3218 -1.7768 -0.0543,8-1|H 4.2144 -0.2055 -0.5838,0-1',
  '2-(N\'-aminohydrazino)succinic acid|C4H9N3O4|21738074|3d|20|19|O -1.2846 1.9343 -0.4579|O -2.8205 -1.2066 0.9591|O 0.7265 2.5298 0.406|O -2.1225 -1.0141 -1.1981|N 1.739 0.0663 0.2052|N 2.2503 -1.1479 -0.3398,4-1|N 3.6133 -1.3106 0.0287,5-1|C 0.342 0.1991 -0.208,4-1|C -0.5405 -0.7246 0.6409,7-1|C -0.0197 1.666 -0.0359,0-1,2-2,7-1|C -1.8833 -0.9917 -2.0E-4,1-1,3-2,8-1|H 0.2442 -0.0073 -1.2826,7-1|H -0.703 -0.2734 1.6282,8-1|H -0.0833 -1.7096 0.7917,8-1|H 1.8061 0.0352 1.2219,4-1|H 2.1946 -1.1139 -1.3578,5-1|H -1.5102 2.8834 -0.3547,0-1|H 4.1571 -0.541 -0.3591,6-1|H 3.9756 -2.16 -0.402,6-1|H -3.7053 -1.3813 0.573,1-1',
  '2-(N\'-carbomethoxyhydrazino)acetic acid|C4H8N2O4|23217593|3d|18|17|O 2.9411 0.6348 0.2187|O -3.7705 0.737 -0.6791|O -2.9927 -1.1161 0.3808|O 1.8333 -1.1992 -0.6084|N -0.4874 -0.1918 0.5529|N 0.7446 0.4342 0.6295,4-1|C -1.4625 0.6898 -0.0744,4-1|C -2.8002 0.0031 -0.0771,1-1,2-2,6-1|C 1.8364 -0.1451 0.0202,0-1,3-2,5-1|C 4.1579 0.1534 -0.3631,0-1|H -1.1793 0.896 -1.1122,6-1|H -1.5594 1.6288 0.4818,6-1|H -0.7726 -0.3892 1.5119,4-1|H 0.8218 1.3035 1.1476,5-1|H 4.9519 0.8673 -0.1289,9-1|H 4.0562 0.085 -1.4504,9-1|H 4.4225 -0.8188 0.0635,9-1|H -4.6316 0.2672 -0.6887,1-1',
  '2-(N\'-carboxyhydrazino)acetic acid|C3H6N2O4|23217586|3d|15|14|O 3.3472 -0.6762 -0.6217|O 2.4986 1.1295 0.4653|O -3.3962 -0.6965 0.0259|O -2.3096 1.1561 -0.6966|N 0.0064 0.1567 0.5203|N -1.216 -0.4915 0.5338,4-1|C 1.019 -0.688 -0.0983,4-1|C 2.343 0.0217 -0.0328,0-1,1-2,6-1|C -2.2924 0.0883 -0.096,2-1,3-2,5-1|H 0.7762 -0.8669 -1.1512,6-1|H 1.1138 -1.6419 0.4325,6-1|H 0.2541 0.3293 1.4944,4-1|H -1.2964 -1.3776 1.0222,5-1|H 4.1993 -0.1915 -0.5866,0-1|H -4.1764 -0.3007 -0.4177,2-1',
  '2-(N\'-diazohydrazino)propionic acid|C3H6N4O2|18515422|3d|15|14|O -1.5001 1.6311 0.4225|O -3.0607 0.2137 -0.3959|N 0.4969 -0.0415 0.1233|N 1.5956 -0.4715 -0.5293,2-1|N 2.643 0.0711 -0.132,3-2|N 3.598 0.5734 0.2385,4-2|C -0.7856 -0.5872 -0.2363,2-1|C -1.0903 -1.827 0.5908,6-1|C -1.8967 0.4379 -0.0815,0-1,1-2,6-1|H -0.747 -0.8393 -1.3033,6-1|H -1.1421 -1.5861 1.6588,7-1|H -2.0511 -2.2672 0.3037,7-1|H -0.3146 -2.589 0.4585,7-1|H 0.6142 0.6412 0.8674,2-1|H -2.2466 2.2627 0.5003,0-1',
  '2-(N\'-ethylhydrazino)-2-keto-acetic acid|C4H8N2O3|18364593|3d|17|16|O 0.6647 1.6263 -0.0272|O 2.9907 0.5582 0.3147|O 2.1122 -1.5291 0.0041|N -1.6205 0.0773 -0.5542|N -0.3543 -0.4496 -0.3637,3-1|C -2.5474 -0.4677 0.4281,3-1|C -3.9446 0.0975 0.2374,5-1|C 0.6926 0.408 -0.1114,0-2,4-1|C 2.0065 -0.321 0.0724,1-1,2-2,7-1|H -2.5924 -1.5608 0.3476,5-1|H -2.2069 -0.2236 1.4417,5-1|H -1.9174 -0.1893 -1.4924,3-1|H -3.9474 1.1878 0.342,6-1|H -4.3413 -0.1528 -0.7523,6-1|H -4.6258 -0.3155 0.9883,6-1|H -0.2323 -1.4554 -0.4312,4-1|H 2.7217 1.5017 0.3345,1-1',
  '2-(N\'-ethylhydrazino)acetic acid|C4H10N2O2|21263340|3d|18|17|O -3.1841 0.7767 -0.141|O -2.2122 -1.2709 0.0178|N 1.5146 0.4297 0.2076|N 0.2736 -0.2867 0.1338,2-1|C 2.5888 -0.4875 -0.1496,2-1|C -0.8063 0.6869 0.0389,3-1|C 3.9412 0.2025 -0.094,4-1|C -2.1156 -0.0506 -0.0135,0-1,1-2,5-1|H 2.6055 -1.3475 0.5317,4-1|H 2.4373 -0.8711 -1.1663,4-1|H 1.6525 0.777 1.1564,2-1|H -0.7131 1.2784 -0.8788,5-1|H -0.8216 1.3481 0.9129,5-1|H 0.1623 -0.8478 0.9784,3-1|H 3.9806 1.051 -0.7854,6-1|H 4.1562 0.5718 0.9144,6-1|H 4.7352 -0.4975 -0.3732,6-1|H -4.028 0.2791 -0.1923,0-1',
  '2-(N\'-ethylhydrazino)ethanol|C4H12N2O|19887667|3d|19|18|O 3.5437 0.3932 -0.1276|N -0.016 -0.5047 0.1386|N -1.1774 0.3355 0.2032,1-1|C 1.1577 0.3525 0.0361,1-1|C -2.3393 -0.4708 -0.1466,2-1|C 2.4285 -0.4807 -0.0106,0-1,3-1|C -3.5972 0.3749 -0.093,4-1|H 1.2174 1.0461 0.8856,3-1|H 1.107 0.9729 -0.8685,3-1|H -2.2322 -0.8763 -1.1603,4-1|H -2.4495 -1.3161 0.5439,4-1|H 0.0395 -1.0734 0.9832,1-1|H -1.279 0.7043 1.1485,2-1|H 2.426 -1.1556 -0.8731,5-1|H 2.5469 -1.0725 0.9033,5-1|H -3.7653 0.7748 0.9127,6-1|H -3.5396 1.2169 -0.7913,6-1|H -4.4699 -0.2279 -0.3648,6-1|H 4.3404 -0.1636 -0.1555,0-1',
  '2-(N\'-ethylhydrazino)ethylamine|C4H13N3|18667790|3d|20|19|N -0.0204 -0.4951 0.1408|N -1.1829 0.3436 0.2043,0-1|N 3.594 0.3766 -0.1309|C 1.152 0.3635 0.0364,0-1|C 2.4211 -0.4822 -0.0084,2-1,3-1|C -2.3439 -0.4649 -0.1438,1-1|C -3.6199 0.3585 -0.0985,5-1|H 1.2022 1.05 0.8924,3-1|H 1.0882 0.972 -0.8755,3-1|H 2.391 -1.1737 -0.8584,4-1|H 2.5137 -1.0807 0.9048,4-1|H 0.0357 -1.0627 0.9862,0-1|H -2.2315 -0.8738 -1.1556,5-1|H -2.4475 -1.3106 0.5477,5-1|H -1.2855 0.7138 1.1489,1-1|H -3.7969 0.7597 0.9051,6-1|H -3.5734 1.1983 -0.7999,6-1|H -4.4803 -0.2613 -0.3706,6-1|H 3.537 0.9148 -0.9945,2-1|H 4.4294 -0.2019 -0.2099,2-1',
  '2-(N\'-formylhydrazino)acetic acid|C3H6N2O3|23217590|3d|14|13|O 2.9769 -0.5181 -0.6215|O 1.9799 1.2227 0.4453|O -2.831 0.8198 -0.6977|N -0.4192 0.0403 0.525|N -1.5813 -0.7106 0.5533,3-1|C 0.6601 -0.7227 -0.0869,3-1|C 1.9185 0.0989 -0.0372,0-1,1-2,5-1|C -2.7039 -0.2303 -0.0802,2-2,4-1|H 0.4299 -0.9365 -1.1362,5-1|H 0.8384 -1.6574 0.4562,5-1|H -0.1837 0.2471 1.4954,3-1|H -1.5824 -1.5921 1.057,4-1|H -3.5428 -0.9366 0.0343,7-1|H 3.7842 0.0385 -0.5968,0-1',
  '2-(N\'-glycylhydrazino)acetic acid|C4H9N3O3|23217592|3d|19|18|O 1.7692 -1.1509 -0.8548|O -3.8419 0.6877 -0.5156|O -2.9475 -1.1363 0.502|N -0.4562 -0.16 0.4735|N 0.7666 0.4911 0.4482,3-1|N 4.1186 -0.0686 0.436|C -1.4941 0.6943 -0.0873,3-1|C 3.0808 0.7465 -0.1779,5-1|C 1.8182 -0.0848 -0.2428,0-2,4-1,7-1|C -2.8137 -0.0191 0.0188,1-1,2-2,6-1|H -1.2946 0.8933 -1.1458,6-1|H -1.5682 1.6379 0.4647,6-1|H -0.6629 -0.3501 1.4539,3-1|H 0.8554 1.3646 0.9584,4-1|H 3.3625 1.0353 -1.1954,7-1|H 2.9322 1.6583 0.4081,7-1|H 4.9848 0.4669 0.48,5-1|H 4.3174 -0.8745 -0.1562,5-1|H -4.6913 0.2007 -0.4548,1-1',
  '2-(N\'-ketohydrazino)acetic acid|C2H4N2O3|20545706|3d|11|10|O 2.6171 -0.6839 0.1166|O 1.5254 1.3011 -0.0559|O -2.9275 0.2995 0.2735|N -0.8963 0.1695 -0.1495|N -2.052 -0.432 -0.2002,2-2,3-1|C 0.2345 -0.7338 -0.0101,3-1|C 1.4987 0.0797 0.0255,0-1,1-2,5-1|H 0.2966 -1.4172 -0.8652,5-1|H 0.1714 -1.3067 0.9226,5-1|H -0.9086 0.8646 0.5953,3-1|H 3.4328 -0.1391 0.1202,0-1',
  '2-(N\'-ketohydrazino)propionic acid|C3H6N2O3|20545700|3d|14|13|O -2.5889 -0.2535 -0.5223|O -1.4891 1.4615 0.4705|O 2.9784 0.577 -0.2371|N 0.9468 0.3273 0.1617|N 2.0946 -0.2638 -0.0431,2-2,3-1|C -0.2021 -0.4389 -0.2664,3-1|C -0.2673 -1.7594 0.4823,5-1|C -1.4724 0.3497 -0.0456,0-1,1-2,5-1|H -0.1414 -0.6251 -1.3477,5-1|H -0.3077 -1.6047 1.5674,6-1|H -1.1688 -2.3205 0.2103,6-1|H 0.5853 -2.4105 0.2601,6-1|H 0.9617 1.2491 -0.2719,3-1|H -3.3894 0.2969 -0.386,0-1',
  '2-(N\'-methylenehydrazino)ethanol|C3H8N2O|21048702|3d|14|13|O 2.9627 -0.2236 -0.0772|N -0.6718 0.3223 0.0925|N -1.7857 -0.4353 0.1595,1-1|C 0.5778 -0.4071 -0.0629,1-1|C 1.7668 0.532 0.0636,0-1,3-1|C -2.8498 0.2116 -0.1754,2-2|H 0.6068 -0.9159 -1.0342,3-1|H 0.659 -1.1919 0.6996,3-1|H 1.7801 1.0215 1.0432,4-1|H 1.7485 1.2999 -0.7171,4-1|H -0.7433 1.0612 -0.6068,1-1|H 3.7048 0.399 0.0077,0-1|H -3.8216 -0.3068 -0.1617,5-1|H -2.8652 1.2737 -0.4792,5-1',
  '2-(N\'-methylhydrazino)-3-nitroso-acrylaldoxime|C4H8N4O2|1482257|3d|18|17|O -1.8801 -2.9837 0.0223|O -1.8872 2.9019 0.012|N 1.3696 -0.3189 -0.0488|N 2.3794 0.6231 0.0263,2-1|N -0.678 -2.2716 -0.0034,0-1|N -1.6871 1.6849 0.0099,1-2|C 0.0686 0.0945 -0.0231,2-1|C 3.6552 -0.0811 0.0213,3-1|C -0.9445 -1.0069 -8.0E-4,4-2,6-1|C -0.3959 1.3577 -0.0157,5-1,6-2|H 1.5725 -1.3102 0.0192,2-1|H 2.2957 1.127 0.9097,3-1|H 3.7929 -0.6496 -0.9051,7-1|H 3.7476 -0.7613 0.8754,7-1|H 4.471 0.646 0.0836,7-1|H -2.005 -0.6992 0.0198,8-1|H 0.3197 2.178 -0.0357,9-1|H -1.5628 -3.9026 0.018,0-1',
  '2-(N\'-methylhydrazino)acetic acid|C3H8N2O2|21879164|3d|15|14|O 2.6546 0.7038 -0.0885|O 1.5998 -1.304 0.0466|N -0.8475 -0.2229 0.108|N -2.0605 0.5424 0.1516,2-1|C 0.2698 0.7056 -0.0033,2-1|C 1.5501 -0.0826 -0.0241,0-1,1-2,4-1|C -3.1663 -0.3424 -0.1903,3-1|H 0.3021 1.388 0.8539,4-1|H 0.2086 1.2766 -0.9365,4-1|H -0.7646 -0.7651 0.9682,2-1|H -2.1945 0.9105 1.093,3-1|H -3.0557 -0.7467 -1.2025,6-1|H -4.1038 0.2221 -0.1641,6-1|H -3.2562 -1.1732 0.5183,6-1|H 3.481 0.1752 -0.0825,0-1',
  '2-(N\'-methylhydrazino)ethanol|C3H10N2O|430168|3d|16|15|O 2.98 0.2475 -0.0175|N -0.6454 -0.3875 0.0168|N -1.7441 0.5354 0.0038,1-1|C 0.592 0.3816 0.0142,1-1|C 1.7987 -0.5431 0.0021,0-1,3-1|C -2.9811 -0.2338 -0.0193,2-1|H 0.6529 1.0278 0.8998,3-1|H 0.6419 1.0459 -0.8592,3-1|H 1.7977 -1.1829 -0.8869,4-1|H 1.8193 -1.1763 0.8954,4-1|H -0.6797 -0.9658 -0.823,1-1|H -1.7222 1.0947 0.8567,2-1|H -3.0693 -0.8886 0.8549,5-1|H -3.0601 -0.8395 -0.9289,5-1|H -3.8343 0.452 -0.0098,5-1|H 3.7339 -0.3665 -0.0244,0-1',
  '2-(N\'-methylhydrazino)propionaldehyde|C4H10N2O|17904650|3d|17|16|O 2.0684 1.278 0.2605|N -0.4916 0.3826 0.1054|N -1.7383 -0.0245 -0.4768,1-1|C 0.5482 -0.5166 -0.3773,1-1|C 0.5388 -1.8297 0.3922,3-1|C 1.8916 0.1639 -0.2229,0-2,3-1|C -2.8171 0.5462 0.319,2-1|H 0.4427 -0.7104 -1.4533,3-1|H -0.2972 1.3356 -0.2038,1-1|H 0.6772 -1.6642 1.4671,4-1|H 1.3574 -2.478 0.0596,4-1|H -0.398 -2.3783 0.2484,4-1|H -1.7962 0.3253 -1.4329,2-1|H 2.7532 -0.415 -0.6005,5-1|H -2.7882 0.18 1.3511,6-1|H -3.7798 0.2469 -0.1075,6-1|H -2.7809 1.6413 0.3272,6-1',
  '2-(N\'-methylhydrazino)propionic acid|C4H10N2O2|18415635|3d|18|17|O 2.3188 -0.6749 -0.5432|O 0.5916 -1.5514 0.6449|N -0.9161 0.6913 0.3034|N -1.772 0.0071 -0.6209,2-1|C 0.4309 0.7141 -0.2633,2-1|C 1.2323 1.8479 0.3618,4-1|C 1.0819 -0.6235 0.0176,0-1,1-2,4-1|C -2.9674 -0.4106 0.0996,3-1|H 0.3999 0.869 -1.3502,4-1|H 1.3457 1.7107 1.4435,5-1|H 2.2398 1.9013 -0.0654,5-1|H 0.7508 2.8168 0.1885,5-1|H -1.263 1.6434 0.42,2-1|H -2.0322 0.6417 -1.3756,3-1|H -2.7219 -1.1023 0.9131,7-1|H -3.6384 -0.9374 -0.5863,7-1|H -3.5144 0.4451 0.5111,7-1|H 2.759 -1.5359 -0.3783,0-1',
  '2-(N\'-methyliminohydrazino)ethanol|C3H9N3O|10441656|3d|16|15|O 2.2346 -1.1341 0.4723|N 0.0948 0.7692 0.4538|N -0.8663 0.1672 -0.2711,1-1|N -1.8918 0.0436 0.4254,2-2|C 1.3751 1.0217 -0.1377,1-1|C 2.025 -0.2591 -0.6285,0-1,4-1|C -2.9715 -0.6086 -0.3142,3-1|H 1.9908 1.487 0.6391,4-1|H 1.244 1.7394 -0.9536,4-1|H 2.9993 -0.0416 -1.0763,5-1|H 1.4151 -0.7774 -1.3753,5-1|H -0.1615 1.0767 1.3867,1-1|H 1.3658 -1.3129 0.8711,0-1|H -3.2553 -0.022 -1.1943,6-1|H -3.8494 -0.6978 0.3322,6-1|H -2.6786 -1.6151 -0.631,6-1',
  '2-(N\'-nitroso-N\'-oxido-hydrazino)ethylammonium|C2H8N4O2|20727096|3d|16|15|O -1.3795 1.8929 -0.0050|O -2.2472 -1.5515 0.0962|N 3.6495 -0.0647 0.3686|N 0.0185 -0.1455 -0.4962|N -1.2541 0.4751 -0.0699,0-1,3-1|N -2.4422 -0.3389 0.2356,1-2,4-1|C 2.4362 -0.4457 -0.3951,2-1|C 1.2187 0.1783 0.2657,3-1,6-1|H 2.5825 -0.0843 -1.4178,6-1|H 2.3925 -1.5392 -0.3953,6-1|H 1.1131 -0.187 1.2939,7-1|H 1.353 1.2652 0.3134,7-1|H 4.4946 -0.4738 -0.0515,2-1|H 3.603 -0.392 1.3428,2-1|H 3.7812 0.9554 0.3888,2-1|H -0.0965 -1.1579 -0.5374,3-1',
  '2-(N\'-nitrosohydrazino)propionic acid|C3H7N3O3|20545702|3d|16|15|O 3.0185 0.3287 -0.547|O 2.045 -1.4875 0.4106|O -3.6831 -0.2477 -0.326|N -0.4386 -0.3855 0.2187|N -1.6373 0.1187 -0.3737,3-1|N -2.676 -0.1165 0.3774,2-2,4-1|C 0.6797 0.4329 -0.2457,3-1|C 0.7394 1.725 0.5578,6-1|C 1.9525 -0.368 -0.0722,0-1,1-2,6-1|H 0.5899 0.6428 -1.3203,6-1|H 0.8853 1.5257 1.6261,7-1|H 1.5765 2.3521 0.2313,7-1|H -0.173 2.3199 0.4432,7-1|H -0.3142 -1.3502 -0.0912,3-1|H -1.7792 -0.2631 -1.3073,4-1|H 3.8556 -0.1733 -0.4496,0-1',
  '2-(aminoammonio)acetate|C2H6N2O2|28083239|3d|12|11|O -2.0008 0.8799 -0.146|O -1.2166 -1.2551 0.071|N 1.3961 -0.3793 -0.228|N 2.6233 0.2319 0.0291,2-1|C 0.308 0.5183 0.2398,2-1|C -1.1101 0.0043 0.0341,0-1,1-2,4-1|H 0.4558 0.6855 1.3138,4-1|H 0.4217 1.4716 -0.2915,4-1|H 1.3591 -1.2836 0.2614,2-1|H 1.3135 -0.5722 -1.2353,2-1|H 3.3734 -0.4095 -0.2263,3-1|H 2.7341 1.0436 -0.5782,3-1',
  '2-(aminomethoxy)acetic acid methyl ester|C4H9NO3|20872923|3d|17|16|O 1.3097 0.1671 -1.0E-4|O -2.1476 -0.6997 -0.0052|O -1.0976 1.3561 0.0096|N 3.6895 0.3455 -0.016|C 0.1911 -0.6973 0.0136,0-1|C 2.5437 -0.5535 0.0058,0-1,3-1|C -1.0654 0.1329 0.0063,1-1,2-2,4-1|C -3.4234 -0.0511 -0.014,1-1|H 0.2 -1.3293 -0.8807,4-1|H 0.2035 -1.3075 0.9227,4-1|H 2.5973 -1.1761 0.9055,5-1|H 2.5885 -1.2068 -0.8724,5-1|H 3.6291 0.9419 -0.8402,3-1|H 3.6377 0.9703 0.7875,3-1|H -4.1973 -0.8233 -0.0228,7-1|H -3.5298 0.563 -0.9132,7-1|H -3.545 0.5576 0.887,7-1',
  '2-(aminomethoxy)acetic acid|C3H7NO3|20872914|3d|14|13|O 0.8348 -0.1775 0.0017|O -2.6317 0.7273 0.0151|O -1.6356 -1.3209 -0.0057|N 3.2073 -0.366 0.0125|C -0.2846 0.6986 -0.0133,0-1|C 2.0671 0.5401 -0.0085,0-1,3-1|C -1.5574 -0.1015 -0.0018,1-1,2-2,4-1|H -0.2634 1.3341 0.8784,4-1|H -0.2629 1.3066 -0.9239,4-1|H 2.1224 1.1602 -0.9098,5-1|H 2.1176 1.1947 0.8684,5-1|H 3.145 -0.9605 0.8379,3-1|H 3.1498 -0.9921 -0.7897,3-1|H -3.4773 0.2303 0.0234,1-1',
  '2-(aminomethoxy)ethanol|C3H9NO2|22283676|3d|15|14|O 0.6098 -0.3336 -0.0022|O -2.9829 0.2088 0.0102|N 2.9887 -0.2635 0.0073|C -0.598 0.416 -0.0067,0-1|C -1.7744 -0.5412 -0.0059,1-1,3-1|C 1.757 0.5135 -0.0027,0-1,2-1|H -0.6436 1.0642 0.8768,3-1|H -0.641 1.0597 -0.8936,3-1|H -1.7437 -1.1927 0.8737,4-1|H -1.7569 -1.1778 -0.8968,4-1|H 1.7439 1.1474 -0.8959,5-1|H 1.7369 1.1585 0.8825,5-1|H 2.992 -0.8716 0.8252,2-1|H 2.9988 -0.8819 -0.8027,2-1|H -3.7148 -0.4314 0.0102,1-1',
  '2-(aminomethoxy)ethoxymethylamine|C4H12N2O2|21924558|3d|20|19|O -1.3856 -0.0354 0.196|O 1.3852 -0.036 -0.1957|N -3.4135 1.2088 0.2045|N 3.4136 1.2089 -0.2047|C -0.7074 -1.1947 -0.2727,0-1|C 0.7076 -1.1946 0.2726,1-1,4-1|C -2.7265 0.0214 -0.285,0-1,2-1|C 2.7266 0.0216 0.2849,1-1,3-1|H -0.6825 -1.1719 -1.3683,4-1|H -1.2355 -2.095 0.0602,4-1|H 0.6825 -1.1721 1.3682,5-1|H 1.2354 -2.095 -0.0601,5-1|H -2.723 0.0393 -1.3802,6-1|H -3.2736 -0.8675 0.0473,6-1|H 2.7233 0.0397 1.3801,7-1|H 3.2738 -0.8673 -0.0472,7-1|H -3.3972 1.2066 1.2235,2-1|H -2.8934 2.0367 -0.083,2-1|H 3.3973 1.2065 -1.2237,3-1|H 2.8935 2.0369 0.0828,3-1',
  '2-(aminomethyl)acrylamide|C4H8N2O|19089601|3d|15|14|O -2.107 0.0358 0.2569|N 2.0877 0.7442 0.5208|N -0.5927 1.6651 -0.2558|C 1.5749 -0.2325 -0.4359,1-1|C 0.1568 -0.6431 -0.1402,3-1|C -0.9548 0.3589 -0.0252,0-2,2-1,4-1|C -0.165 -1.9284 0.0795,4-2|H 2.2464 -1.0991 -0.4438,3-1|H 1.6149 0.1993 -1.4429,3-1|H 3.0248 1.0297 0.2386,1-1|H 2.1942 0.3017 1.4332,1-1|H 0.59 -2.7072 0.031,6-1|H -1.1741 -2.2523 0.3104,6-1|H 0.3519 1.9531 -0.4875,2-1|H -1.2821 2.4075 -0.1983,2-1',
  '2-(aminomethyl)acrylic acid|C4H7NO2|14039779|3d|14|13|O -2.1166 -0.0062 0.2404|O -0.6206 1.6392 -0.2125|N 2.1318 0.6834 0.5124|C 1.5481 -0.2299 -0.4667,2-1|C 0.1393 -0.6295 -0.111,3-1|C -0.8777 0.4556 -0.0447,0-1,1-2,4-1|C -0.2042 -1.9125 0.0822,4-2|H 2.1938 -1.1129 -0.5379,3-1|H 1.5559 0.2439 -1.4554,3-1|H 1.6579 1.5849 0.4638,2-1|H 3.1021 0.8683 0.2598,2-1|H 0.5384 -2.7014 0.0098,6-1|H -1.2138 -2.2296 0.3177,6-1|H -2.7768 0.7178 0.2887,0-1',
  '2-(aminomethyl)acrylonitrile|C4H6N2|14288799|3d|12|11|N 1.7844 -1.1598 0.3738|N -2.07 -0.917 0.0010|C 1.3702 -0.0669 -0.5026,0-1|C 0.0627 0.5493 -0.074,2-1|C -0.0318 1.8522 0.2339,3-2|C -1.1154 -0.2578 -0.0321,1-3,3-1|H 1.2602 -0.4559 -1.5219,2-1|H 2.1713 0.6808 -0.5369,2-1|H 2.0323 -0.7847 1.289,0-1|H 2.637 -1.5799 0.0051,0-1|H 0.836 2.5031 0.2,4-1|H -0.9744 2.3036 0.5286,4-1',
  '2-(aminomethyl)allylamine|C4H10N2|23422644|3d|16|15|N 1.8053 -1.0729 -0.3867|N -1.8219 -1.052 0.3681|C 0.0058 0.5817 0.0033|C 1.1393 -0.2234 0.5967,0-1,2-1|C -1.1732 -0.1579 -0.5871,1-1,2-1|C 0.0447 1.9246 0.0057,2-2|H 0.7663 -0.8418 1.4209,3-1|H 1.894 0.4425 1.0319,3-1|H -1.9241 0.5418 -0.9729,4-1|H -0.8317 -0.7466 -1.4459,4-1|H -0.7628 2.5144 -0.4151,5-1|H 0.8845 2.4666 0.4278,5-1|H 1.1804 -1.83 -0.6622,0-1|H 2.608 -1.5245 0.0507,0-1|H -2.5718 -1.5579 -0.1022,1-1|H -2.2728 -0.4997 1.0969,1-1',
  '2-(aminomethyl)malonic acid|C4H7NO4|17801063|3d|16|15|O -1.9687 0.8575 0.9143|O 2.3115 -1.0071 0.4256|O -0.7245 1.7627 -0.7567|O 1.9231 1.1009 -0.3103|N -1.7773 -1.8811 -0.3009|C 0.0277 -0.2878 0.3539|C -0.3939 -1.4723 -0.5294,4-1,5-1|C -0.8956 0.8891 0.0806,0-1,2-2,5-1|C 1.4978 0.0381 0.1229,1-1,3-2,5-1|H -0.0592 -0.5391 1.4197,5-1|H 0.2571 -2.3349 -0.3477,6-1|H -0.2801 -1.2072 -1.5875,6-1|H -1.8937 -2.1614 0.672,4-1|H -1.9835 -2.7054 -0.8637,4-1|H -2.5762 1.6113 0.7563,0-1|H 3.2551 -0.7951 0.2613,1-1',
  '2-(aminomethyl)malononitrile|C4H5N3|22672891|3d|12|11|N -2.0801 1.3366 0.0441|N -1.0052 -2.1393 -0.1776|N 2.658 0.2204 -0.161|C -0.6621 1.3111 -0.3089,0-1|C 0.0871 0.184 0.423,3-1|C -0.5237 -1.1166 0.0856,1-3,4-1|C 1.526 0.2039 0.0947,2-3,4-1|H -0.2153 2.2814 -0.0593,3-1|H -0.5748 1.1894 -1.396,3-1|H -0.0137 0.3412 1.5052,4-1|H -2.5268 2.1308 -0.4124,0-1|H -2.1794 1.4901 1.0468,0-1',
  '2-(aminomethyl)prop-2-en-1-ol|C4H9NO|11052038|3d|15|14|O -1.6911 -1.1223 0.3912|N 1.8701 -0.9473 -0.3801|C -0.0471 0.5698 -0.0052|C 1.1406 -0.1431 0.596,1-1,2-1|C -1.1454 -0.2675 -0.6047,0-1,2-1|C -0.1271 1.9103 0.0028,2-2|H 0.8073 -0.7845 1.42,3-1|H 1.8414 0.5794 1.031,3-1|H -1.9594 0.3421 -1.0115,4-1|H -0.7628 -0.8869 -1.4216,4-1|H -0.9798 2.4279 -0.424,5-1|H 0.6575 2.5219 0.4357,5-1|H 1.3076 -1.7549 -0.6461,1-1|H 2.7069 -1.329 0.0601,1-1|H -2.0603 -0.5595 1.0933,0-1',
  '2-(aminomethyl)propane-1,2,3-triol|C4H11NO3|23213045|3d|19|18|O 0.5891 0.5812 -1.4952|O -1.4682 1.6897 0.351|O 2.4232 -0.0326 0.5799|N -1.6987 -1.5535 0.5138|C 0.146 -0.0369 -0.2759,0-1|C -1.0962 -0.8827 -0.6318,3-1,4-1|C -0.2116 1.1081 0.6874,1-1,4-1|C 1.3163 -0.8733 0.2709,2-1,4-1|H -1.8529 -0.2753 -1.1431,5-1|H -0.8034 -1.6448 -1.3651,5-1|H -0.2856 0.7426 1.7174,6-1|H 0.54 1.9043 0.6502,6-1|H 1.6522 -1.5966 -0.48,7-1|H 1.0325 -1.4099 1.1817,7-1|H -0.1296 1.1501 -1.8207,0-1|H -2.5123 -2.0841 0.2049,3-1|H -2.0467 -0.8607 1.1748,3-1|H -1.6359 2.3982 0.9955,1-1|H 3.1326 -0.6071 0.915,2-1',
  '2-(aminomethyl)propane-1,3-diol|C4H11NO2|10176108|3d|18|17|O 0.0909 1.8842 -0.5662|O 2.4065 -0.5461 0.2688|N -2.499 -0.4581 0.2715|C -0.0124 -0.3832 0.3208|C -1.2795 -0.7585 -0.4714,2-1,3-1|C 0.0684 1.1222 0.6331,0-1,3-1|C 1.225 -0.8605 -0.4566,1-1,3-1|H -0.0236 -0.9076 1.2862,3-1|H -1.3047 -0.2397 -1.4364,4-1|H -1.2687 -1.8337 -0.6844,4-1|H -0.7842 1.449 1.2364,5-1|H 0.9754 1.3527 1.2019,5-1|H 1.192 -1.9458 -0.5998,6-1|H 1.2857 -0.383 -1.4403,6-1|H -3.3059 -0.7645 -0.271,2-1|H -2.6014 0.5499 0.3766,2-1|H 0.1449 2.8204 -0.3088,0-1|H 3.1583 -0.8687 -0.2568,1-1',
  '2-(aminomethylamino)-3-hydroxy-propionic acid|C4H10N2O3|21532716|3d|19|18|O -2.4509 1.4868 0.2415|O -1.4874 -1.4959 0.9218|O -0.3005 -1.7428 -1.0|N 1.05 0.6064 -0.3517|N 3.3823 0.3359 0.039|C -0.3 0.4059 0.1722,3-1|C -1.2769 1.3308 -0.5485,0-1,5-1|C 2.0503 0.1197 0.5895,3-1,4-1|C -0.6669 -1.0468 -0.0638,1-1,2-2,5-1|H -0.3286 0.6159 1.2494,5-1|H -0.8534 2.3322 -0.6837,6-1|H -1.5662 0.9377 -1.5294,6-1|H 1.2181 1.6006 -0.5041,3-1|H 1.9803 0.6473 1.547,7-1|H 1.9301 -0.9512 0.7829,7-1|H 3.4497 -0.1325 -0.8636,4-1|H 3.5097 1.3294 -0.1488,4-1|H -3.0465 2.0805 -0.2468,0-1|H -1.7404 -2.4341 0.7872,1-1',
  '2-(aminomethylamino)acetic acid|C3H8N2O2|21339509|3d|15|14|O -2.6821 -0.6862 -0.0297|O -1.6022 1.313 0.0084|N 0.8411 0.1855 -0.0016|N 3.2181 0.3727 -0.0199|C -0.3022 -0.7168 0.0272,2-1|C 2.0966 -0.5574 0.0087,2-1,3-1|C -1.5694 0.0893 0.0069,0-1,1-2,4-1|H -0.2964 -1.3248 0.9381,4-1|H -0.2988 -1.3639 -0.8565,4-1|H 0.8138 0.7969 0.8141,2-1|H 2.1759 -1.1798 0.9067,5-1|H 2.1644 -1.2121 -0.8667,5-1|H 3.1352 0.9692 -0.842,3-1|H 3.1584 0.9935 0.786,3-1|H -3.5024 -0.1487 -0.0499,0-1',
  '2-(aminomethylamino)ethanol|C3H10N2O|20220642|3d|16|15|O -3.0016 0.2331 0.0085|N 0.6306 -0.3607 -0.0027|N 3.0127 -0.2538 0.0053|C -0.6153 0.3942 -0.0085,1-1|C -1.8114 -0.5442 -0.0029,0-1,3-1|C 1.785 0.5314 3.0E-4,1-1,2-1|H -0.6735 1.0466 -0.8889,3-1|H -0.6736 1.0488 0.8702,3-1|H 0.6721 -0.9612 -0.8254,1-1|H -1.8071 -1.1832 0.8865,4-1|H -1.8206 -1.1782 -0.8959,4-1|H 1.7828 1.1779 -0.8841,5-1|H 1.7766 1.1704 0.8898,5-1|H 3.0082 -0.8737 0.8143,2-1|H 3.0255 -0.8598 -0.8139,2-1|H -3.7487 -0.3894 0.0121,0-1',
  '2-(aminomethylamino)propane-1,3-diol|C4H12N2O2|11158107|3d|20|19|O -0.6513 -1.8436 -0.6062|O -2.8026 0.7181 0.1899|N 0.8526 0.5717 -0.3293|N 3.2162 0.3261 -0.2353|C -0.4204 0.3554 0.3609,2-1|C -0.5949 -1.1396 0.6284,0-1,4-1|C -1.5663 0.9179 -0.486,1-1,4-1|C 1.9667 0.0939 0.4776,2-1,3-1|H -0.4214 0.8772 1.3269,4-1|H -1.5512 -1.3147 1.1342,5-1|H 0.1558 -1.5921 1.2804,5-1|H -1.4365 1.9948 -0.6412,6-1|H -1.6258 0.4347 -1.4674,6-1|H 0.9764 1.5663 -0.5155,2-1|H 2.0055 0.615 1.4402,7-1|H 1.9349 -0.9815 0.6605,7-1|H 0.1934 -1.6955 -1.0644,0-1|H -3.4997 1.0942 -0.3741,1-1|H 3.9929 -0.046 0.3098,3-1|H 3.2053 -0.1955 -1.1106,3-1',
  '2-(aminomethylene)malonaldehyde|C4H5NO2|5325458|3d|12|11|O 2.1287 -0.862 -6.0E-4|O 1.1337 1.75 4.0E-4|N -2.6183 0.0183 -2.0E-4|C -0.1765 -0.2471 1.0E-4|C -1.4479 -0.6743 1.0E-4,2-1,3-2|C 0.9536 -1.2102 6.0E-4,0-2,3-1|C 0.0267 1.2252 -3.0E-4,1-2,3-1|H -1.6528 -1.7412 5.0E-4,4-1|H 0.6701 -2.2762 0.0017,5-1|H -0.8703 1.8599 -0.0015,6-1|H -3.4913 -0.4952 -1.0E-4,2-1|H -2.6423 1.0279 -5.0E-4,2-1',
  '2-(aminomethylene)malonic acid|C4H5NO4|18704214|3d|14|13|O -1.8852 -0.9293 0.7061|O 0.2904 -1.9428 -0.7259|O -2.2413 1.0286 -0.3949|O 2.025 -0.9988 0.4031|N 1.8488 1.8642 -0.023|C 0.0028 0.2491 0.0088|C 0.5451 1.4783 0.0237,4-1,5-2|C -1.4804 0.1862 0.0555,0-1,2-2,5-1|C 0.8947 -0.9356 -0.0535,1-1,3-2,5-1|H -0.0893 2.3584 0.0765,6-1|H 2.0798 2.8496 -0.0042,4-1|H 2.5842 1.1712 -0.0781,4-1|H -2.8628 -0.9874 0.7624,0-1|H 0.864 -2.7357 -0.7934,1-1',
  '2-(aminomethylene)malononitrile|C4H3N3|69595|3d|10|9|N -1.9027 -1.5349 0|N 2.691 -0.0847 0|N -1.2291 2.0808 0|C -0.5625 -1.3018 1.0E-4,0-1|C 0.1046 -0.136 -1.0E-4,3-2|C 1.5307 -0.1091 0,1-3,4-1|C -0.632 1.0857 0,2-3,4-1|H -0.017 -2.2417 1.0E-4,3-1|H -2.558 -0.7637 -7.0E-4,0-1|H -2.2428 -2.4884 -7.0E-4,0-1',
  '2-(aminomethyleneamino)-N-methyl-acetamide|C4H9N3O|21800845|3d|17|16|O 1.059 -1.3613 0.0020|N 2.1937 0.6638 -0.0025|N -1.3506 -0.204 -3.0E-4|N -3.7785 -0.1367 -0.0031|C -0.2033 0.6991 0.0052,2-1|C 1.058 -0.133 -8.0E-4,0-2,1-1,4-1|C 3.5269 0.1093 -0.0013,1-1|C -2.5052 0.3629 8.0E-4,2-2,3-1|H -0.2056 1.337 -0.8863,4-1|H -0.2049 1.3246 0.9055,4-1|H 2.0968 1.6744 0.0312,1-1|H 3.8404 -0.0303 1.0362,6-1|H 4.1969 0.8159 -0.4964,6-1|H 3.5447 -0.8514 -0.5223,6-1|H -2.553 1.4672 0.0058,7-1|H -4.5893 0.4732 -0.0020,3-1|H -3.9497 -1.1364 -0.0082,3-1',
  '2-(aminomethyleneamino)acetic acid|C3H6N2O2|908|3d|13|12|O 2.6322 -0.7367 -0.0118|O 1.6336 1.308 0.0012|N -0.8374 0.2045 0.0060|N -3.2662 0.1932 -0.0089|C 0.2892 -0.7209 0.0139,2-1|C 1.5539 0.0886 2.0E-4,0-1,1-2,4-1|C -2.0053 -0.3368 -6.0E-4,2-2,3-1|H 0.2727 -1.3551 -0.8792,4-1|H 0.2782 -1.333 0.9222,4-1|H -2.0783 -1.4396 5.0E-4,6-1|H -4.0913 -0.397 -0.0131,3-1|H -3.4132 1.1967 -0.0111,3-1|H 3.4758 -0.236 -0.0201,0-1',
  '2-(aminomethyleneamino)acetyl chloride|C3H5ClN2O|20369319|3d|12|11|Cl 2.958 -0.8104 0.0024|O 1.4921 1.3965 4.0E-4|N -0.8875 0.2017 -0.0017|N -3.3145 0.1065 0.0019|C 0.2704 -0.6842 -0.0027,2-1|C 1.5175 0.1696 -8.0E-4,0-1,1-2,4-1|C -2.036 -0.3797 5.0E-4,2-2,3-1|H 0.2743 -1.3124 0.8951,4-1|H 0.275 -1.3093 -0.9028,4-1|H -2.0709 -1.4844 0.0013,6-1|H -4.1188 -0.5118 0.0036,3-1|H -3.4961 1.1044 0.0015,3-1',
  '2-(aminomethyleneamino)propionic acid|C4H8N2O2|25245478|3d|16|15|O 2.5769 0.1596 -0.5883|O 1.4546 -1.501 0.4837|N -0.9 -0.204 0.2903|N -3.2862 -0.4091 -0.1131|C 0.2694 0.5045 -0.2379,2-1|C 0.4324 1.8087 0.5227,4-1|C 1.4628 -0.4016 -0.0513,0-1,1-2,4-1|C -2.0099 0.043 -0.3061,2-2,3-1|H 0.1712 0.69 -1.3155,4-1|H 0.5839 1.6271 1.593,5-1|H 1.2968 2.3744 0.1595,5-1|H -0.4539 2.4428 0.4149,5-1|H -2.0172 0.757 -1.1498,7-1|H 3.3628 -0.4186 -0.4867,0-1|H -4.0561 -0.0944 -0.6941,3-1|H -3.5008 -1.0762 0.6201,3-1',
  '2-(aminomethyleneammonio)acetate|C3H6N2O2|25245476|3d|13|12|O 1.4804 -1.3398 -0.1355|O 2.4992 0.6267 0.4349|N -0.7766 0.195 0.2228|N -3.1223 -0.2505 0.32|C 0.3656 0.687 -0.5474,2-1|C -2.0107 0.1657 -0.2649,2-2,3-1|C 1.5644 -0.0841 -0.0299,0-1,1-2,4-1|H 0.2215 0.4897 -1.6143,4-1|H 0.4662 1.7634 -0.3814,4-1|H -0.6613 -0.1285 1.1793,2-1|H -2.1383 0.5259 -1.2728,5-1|H -4.007 -0.2172 -0.1737,3-1|H -3.102 -0.6075 1.2685,3-1',
  '2-(aminooxyamino)propionic acid|C3H8N2O3|18786765|3d|16|15|O -2.0489 0.1453 -0.477|O 2.5859 0.4696 -0.3892|O 1.665 -1.4599 0.3803|N -0.8645 -0.5062 0.0468,0-1|N -3.2397 -0.3853 0.1591,0-1|C 0.2289 0.408 -0.2767,3-1|C 0.1379 1.649 0.6009,5-1|C 1.5353 -0.3206 -0.0443,1-1,2-2,5-1|H 0.1893 0.6784 -1.3394,5-1|H 0.212 1.3934 1.6646,6-1|H 0.9538 2.3463 0.3806,6-1|H -0.8004 2.1921 0.4456,6-1|H -0.8135 -1.314 -0.5736,3-1|H 3.4448 0.0161 -0.2516,1-1|H -3.6633 0.4729 0.5077,4-1|H -3.7789 -0.666 -0.6581,4-1',
  '2-(azidomethyl)acrylic acid|C4H5N3O2|22280743|3d|14|13|O -0.9473 -1.6369 0.2984|O -2.8865 -0.6244 -0.3095|N 1.3163 -0.0709 -0.4163|N 2.5371 -0.1305 -0.1855,2-2|N 3.6576 -0.1897 0.0194,3-2|C 0.5172 0.6651 0.5658,2-1|C -0.921 0.6973 0.1381,5-1|C -1.7094 -0.5562 0.0098,0-1,1-2,6-1|C -1.5639 1.8461 -0.1203,6-2|H 0.5929 0.1866 1.5506,5-1|H 0.9138 1.6829 0.674,5-1|H -1.0535 2.8007 -0.0373,8-1|H -2.6058 1.88 -0.4209,8-1|H -1.4521 -2.4743 0.2195,0-1',
  '2-(azidomethyl)prop-2-en-1-ol|C4H7N3O|10986184|3d|15|14|O 1.8727 -1.7405 -0.4118|N -1.0887 0.0496 0.4874|N -2.277 -0.0708 0.1395,1-2|N -3.3684 -0.1836 -0.1722,2-2|C 1.244 0.5323 -0.0127|C -0.1555 0.4606 -0.5631,1-1,4-1|C 1.8256 -0.7228 0.5795,0-1,4-1|C 1.9474 1.6752 -0.0464,4-2|H -0.4668 1.4315 -0.9695,5-1|H -0.1805 -0.2572 -1.3927,5-1|H 2.8411 -0.5726 0.9611,6-1|H 1.2122 -1.0799 1.4124,6-1|H 2.9558 1.7297 0.3503,7-1|H 1.5322 2.5831 -0.4714,7-1|H 2.4492 -1.4268 -1.1297,0-1',
  '2-(azidomethyl)propane-1,3-diol|C4H9N3O2|11686912|3d|18|17|O -1.3236 2.4334 0.2879|O -1.379 -2.4252 0.2799|N 1.1178 0.0316 -0.4302|N 2.3335 -0.0064 -0.1705,2-2|N 3.4503 -0.041 0.0592,3-2|C -1.2486 0.0029 0.2756|C 0.2181 -0.011 0.7251,2-1,5-1|C -1.5732 1.2841 -0.5102,0-1,5-1|C -1.5954 -1.2684 -0.5169,1-1,5-1|H -1.8462 0.0075 1.1976,5-1|H 0.4164 0.8497 1.3765,6-1|H 0.4208 -0.9088 1.3226,6-1|H -0.9778 1.3565 -1.4263,7-1|H -2.632 1.2919 -0.7907,7-1|H -2.6475 -1.2586 -0.8209,8-1|H -0.988 -1.3575 -1.4231,8-1|H -1.5527 3.21 -0.2505,0-1|H -1.9404 -2.3461 1.0698,1-1',
  '2-(carbazoylamino)-N-methyl-acetamide|C4H10N4O2|43310713|3d|20|19|O 1.3167 -1.2084 0.4692|O -1.5184 0.2684 -1.3582|N -0.6329 0.6166 0.7594|N 2.8623 0.3833 -0.2229|N -2.7742 -0.2104 0.5361|N -3.8658 -0.6336 -0.1934,4-1|C 0.6464 1.1091 0.3417,2-1|C 1.6125 -0.0474 0.198,0-2,3-1,6-1|C -1.6368 0.2264 -0.1337,1-2,2-1,4-1|C 3.9901 -0.504 -0.3962,3-1|H 0.5543 1.6325 -0.6151,6-1|H 1.0127 1.8 1.1069,6-1|H -0.8131 0.5256 1.7546,2-1|H 3.0135 1.3734 -0.3926,3-1|H 3.6693 -1.548 -0.4251,9-1|H 4.6757 -0.3513 0.4409,9-1|H 4.4925 -0.2419 -1.3303,9-1|H -2.8297 -0.2286 1.5489,4-1|H -4.6586 -0.0669 0.1049,5-1|H -4.0715 -1.5854 0.1073,5-1',
  '2-(carbazoylamino)acetamide|C3H8N4O2|43164041|3d|17|16|O 1.1208 0.6056 -1.2328|O -1.6819 -1.3977 -0.1026|N 0.1303 0.3707 0.8521|N 2.3161 -0.2669 0.5573|N -3.3143 0.2044 -0.3355|N 3.4636 -0.4433 -0.1878,3-1|C -1.1666 0.893 0.49,2-1|C 1.1858 0.2671 -0.0512,0-2,2-1,3-1|C -2.0538 -0.2328 0.0106,1-2,4-1,6-1|H -1.6055 1.354 1.3796,6-1|H -1.0619 1.6414 -0.3017,6-1|H 0.271 0.0444 1.8032,2-1|H 2.3268 -0.5329 1.5363,3-1|H -3.5949 1.1758 -0.2469,4-1|H -4.0123 -0.4418 -0.6885,4-1|H 3.7134 -1.4288 -0.1173,5-1|H 4.2058 0.0695 0.2862,5-1',
  '2-(carbazoylamino)propionamide|C4H10N4O2|43545824|3d|20|19|O 2.0178 -1.6633 0.1412|O -1.7164 1.1319 -0.8647|N -0.2199 -0.2022 0.3042|N 3.2915 0.1027 -0.5901|N -2.4644 -0.7041 0.3455|N -3.785 -0.4933 0.0072,4-1|C 0.9742 0.5218 -0.0453,2-1|C 1.2698 1.6127 0.9718,6-1|C 2.1241 -0.4699 -0.131,0-2,3-1,6-1|C -1.4918 0.1637 -0.1388,1-2,2-1,4-1|H 0.8343 0.9729 -1.0349,6-1|H 1.4752 1.1857 1.9604,7-1|H 2.1383 2.214 0.6849,7-1|H 0.4161 2.2913 1.0766,7-1|H -0.142 -1.0025 0.9251,2-1|H -2.2354 -1.4919 0.9422,4-1|H 3.3567 1.0816 -0.8497,3-1|H 4.1332 -0.4527 -0.7021,3-1|H -4.3037 -0.4062 0.8802,5-1|H -4.1179 -1.3499 -0.4333,5-1',
  '2-(carbomethoxyamino)acetic acid|C4H7NO4|458491|3d|16|15|O 2.2586 0.3313 -0.5616|O -1.5966 1.3802 0.1594|O 1.161 -0.7142 1.1638|O -3.2672 -0.1408 0.368|N 0.1249 -0.2941 -0.869|C -1.1686 -0.8615 -0.5652,4-1|C 1.178 -0.2691 0.0209,0-1,2-2,4-1|C -2.1233 0.1402 0.0317,1-1,3-2,5-1|C 3.4331 0.4279 0.252,0-1|H -1.0408 -1.6853 0.1433,5-1|H -1.5899 -1.2305 -1.5043,5-1|H 0.2631 0.123 -1.7846,4-1|H 3.7846 -0.5705 0.5292,8-1|H 3.2274 1.0278 1.1436,8-1|H 4.2118 0.9243 -0.3332,8-1|H -2.2368 2.0129 0.5493,1-1',
  '2-(carboxyamino)acetic acid|C3H5NO4|9543263|3d|13|12|O 1.279 -1.2369 0.5414|O -2.6712 -0.6753 -0.2134|O 2.8377 0.3726 0.1837|O -1.6059 0.8883 1.0339|N -0.5919 -0.0563 -0.8397|C 0.657 0.6482 -0.7978,4-1|C 1.706 -0.0653 0.0156,0-1,2-2,5-1|C -1.6107 0.1245 0.0763,1-1,3-2,4-1|H 0.4967 1.6392 -0.3627,5-1|H 1.0158 0.7405 -1.8266,5-1|H -0.733 -0.7396 -1.5777,4-1|H 1.9792 -1.6814 1.0651,0-1|H -3.4033 -0.5578 0.429,1-1',
  '2-(carboxyamino)ethylcarbamic acid|C4H8N2O4|13397271|3d|18|17|O -3.1609 1.3954 0.2041|O 3.1598 1.3957 -0.2057|O -3.1184 -0.7294 -0.5824|O 3.118 -0.7274 0.5855|N -1.3273 0.151 0.6195|N 1.3276 0.1485 -0.621|C -0.4619 -0.9977 0.6024,4-1|C 0.4634 -1.0006 -0.6026,5-1,6-1|C -2.5734 0.1822 0.0278,0-1,2-2,4-1|C 2.5731 0.1823 -0.0275,1-1,3-2,5-1|H 0.1141 -0.9799 1.5339,6-1|H -1.0755 -1.9051 0.5986,6-1|H 1.0771 -1.9079 -0.5954,7-1|H -0.1122 -0.9853 -1.5343,7-1|H -1.0003 0.9913 1.0867,4-1|H 1.0006 0.9875 -1.0905,5-1|H -4.0488 1.4349 -0.211,0-1|H 4.047 1.4369 0.2107,1-1',
  '2-(carboxyamino)propionic acid|C4H7NO4|3260013|3d|16|15|O -2.6243 -0.2524 1.0252|O -1.9755 1.3687 -0.4212|O 2.7247 1.0942 -0.2041|O 2.2741 -0.8983 0.7767|N 0.6202 0.3558 -0.2729|C -0.5092 -0.5443 -0.0364,4-1|C -0.648 -1.5163 -1.1708,5-1|C -1.7503 0.3076 0.1465,0-1,1-2,5-1|C 1.8882 0.0851 0.1569,2-1,3-2,4-1|H -0.3128 -1.08 0.8999,5-1|H -1.4929 -2.1936 -1.0063,6-1|H 0.2554 -2.1243 -1.289,6-1|H -0.8246 -1.0 -2.1216,6-1|H 0.4606 1.2132 -0.7937,4-1|H -3.4298 0.2959 1.1383,0-1|H 3.6454 0.9285 0.0912,2-1',
  '2-(carboxymethylamino)acetic acid|C4H7NO4|8897|3d|16|15|O 3.5893 0.6735 0.0306|O -3.5971 0.6653 -1.0E-4|O 2.4733 -1.3012 -0.02|O -2.4665 -1.3015 0.0254|N 0.0113 -0.0697 -0.0226|C 1.196 0.7391 -0.0036,4-1|C -1.2041 0.7477 -0.016,4-1|C 2.4632 -0.0765 6.0E-4,0-1,2-2,5-1|C -2.4655 -0.0767 0.0057,1-1,3-2,6-1|H 1.2151 1.3608 0.899,5-1|H 1.2317 1.3893 -0.8856,5-1|H -1.2351 1.3783 -0.9118,6-1|H -1.2181 1.3825 0.8772,6-1|H 0.0097 -0.6607 -0.8539,4-1|H 4.3992 0.1201 0.0334,0-1|H -4.403 0.1062 0.0137,1-1',
  '2-(carboxymethylazo)acetic acid|C4H6N2O4|46656|3d|16|15|O -3.9906 -0.7958 0.0245|O 3.9909 0.7954 0.0246|O -3.0717 1.2858 0.0026|O 3.0714 -1.286 0.0026|N -0.5571 0.281 -0.0161|N 0.5569 -0.2805 -0.0161,4-2|C -1.6501 -0.6898 -0.0158,4-1|C 1.6503 0.69 -0.0158,5-1|C -2.945 0.0704 0.0048,0-1,2-2,6-1|C 2.945 -0.0705 0.0047,1-1,3-2,7-1|H -1.5991 -1.3228 0.8769,6-1|H -1.6165 -1.3039 -0.9222,6-1|H 1.5995 1.3229 0.8769,7-1|H 1.6168 1.3042 -0.9222,7-1|H -4.8528 -0.3281 0.0374,0-1|H 4.8529 0.3274 0.0374,1-1',
  '2-(chloroamino)-2-keto-acetic acid methyl ester|C3H4ClNO3|19844267|3d|12|11|Cl -3.2949 0.1051 -9.0E-4|O 1.6732 -0.6269 -1.0E-4|O 0.885 1.5477 8.0E-4|O -0.7319 -1.5208 8.0E-4|N -1.6552 0.6225 -7.0E-4,0-1|C 0.7338 0.3407 9.0E-4,1-1,2-2|C -0.6377 -0.3029 6.0E-4,3-2,4-1,5-1|C 3.0277 -0.1653 -0.0015,1-1|H 3.6849 -1.0389 -0.0019,7-1|H 3.228 0.4246 0.8982,7-1|H 3.2262 0.4241 -0.9018,7-1|H -1.472 1.6212 -0.0011,4-1',
  '2-(chloroamino)-2-keto-acetic acid|C2H2ClNO3|20036984|3d|9|8|Cl 2.8579 0.2311 1.0E-4|O -2.0763 -0.7421 4.0E-4|O 0.3833 -1.5287 -1.0E-4|O -1.4093 1.4443 -2.0E-4|N 1.1932 0.6607 3.0E-4,0-1|C 0.2267 -0.3174 -3.0E-4,2-2,4-1|C -1.1755 0.2521 -1.0E-4,1-1,3-2,5-1|H 0.9572 1.6482 5.0E-4,4-1|H -1.7058 -1.6507 4.0E-4,1-1',
  '2-(chloroamino)-3-hydroxy-propionic acid|C3H6ClNO3|21446346|3d|14|13|Cl -2.9069 -0.3185 -0.4102|O 0.4895 2.3377 -0.0541|O 2.0772 0.0049 -0.5267|O 1.1434 -1.8602 0.3746|N -1.3505 -0.8095 0.2505,0-1|C -0.2645 0.0557 -0.2069,4-1|C -0.215 1.319 0.6479,1-1,5-1|C 1.0267 -0.7292 -0.0753,2-1,3-2,5-1|H -0.377 0.2859 -1.2742,5-1|H -1.2156 1.7142 0.852,6-1|H 0.2899 1.1445 1.6049,6-1|H -1.3763 -0.84 1.2692,4-1|H 0.5044 3.1222 0.5204,1-1|H 2.9247 -0.4826 -0.4471,2-1',
  '2-(chloroamino)-N-methyl-acetamide|C3H7ClN2O|19827983|3d|14|13|Cl 3.3975 0.367 -0.0419|O -0.709 -1.4083 0.0979|N -1.6303 0.7206 -0.014|N 1.7935 -0.327 -0.2727,0-1|C 0.7461 0.5099 0.2949,3-1|C -0.587 -0.1854 0.1092,1-2,2-1,4-1|C -3.0109 0.3233 -0.1734,2-1|H 0.8961 0.6541 1.3706,4-1|H 0.7355 1.4902 -0.1948,4-1|H -1.4362 1.7156 0.0474,2-1|H -3.4772 0.9866 -0.9056,6-1|H -3.5118 0.4353 0.7913,6-1|H -3.0843 -0.714 -0.5087,6-1|H 1.6151 -0.4681 -1.2667,3-1',
  '2-(chloroamino)acetaldehyde|C2H4ClNO|19098073|3d|9|8|Cl -2.5365 -0.1252 -0.0213|O 1.913 -0.6818 -0.0098|N -0.8011 -0.4361 0.0298,0-1|C -0.0216 0.7905 0.0091,2-1|C 1.4461 0.4526 -0.0078,1-2,3-1|H -0.2342 1.3783 -0.8899,3-1|H -0.2186 1.4023 0.8955,3-1|H -0.5679 -0.9749 0.8635,2-1|H 2.1202 1.3268 -0.0208,4-1',
  '2-(chloroamino)acetic acid methyl ester|C3H6ClNO2|21016929|3d|13|12|Cl 3.3866 -0.3456 -0.0298|O -1.6073 -0.7745 0.0012|O -0.7547 1.3681 -0.0049|N 1.7959 0.4124 0.0182,0-1|C 0.72 -0.5691 0.0268,3-1|C -0.6035 0.154 0.0056,1-1,2-2,4-1|C -2.937 -0.2452 -0.0172,1-1|H 0.7772 -1.2027 -0.8649,4-1|H 0.7692 -1.1856 0.9307,4-1|H 1.7186 1.0097 0.841,3-1|H -3.6371 -1.0849 -0.0188,6-1|H -3.0965 0.3466 -0.9235,6-1|H -3.1162 0.3597 0.8768,6-1',
  '2-(chloroamino)acetic acid|C2H4ClNO2|161853|3d|10|9|Cl -2.9162 -0.2147 -0.0284|O 2.1009 -0.877 -0.0207|O 1.2733 1.2389 -0.0124|N -1.2779 0.4362 0.021,0-1|C -0.2702 -0.6119 0.03,3-1|C 1.0902 0.0284 0.0104,1-1,2-2,4-1|H -0.3631 -1.2403 -0.8619,4-1|H -0.3549 -1.2255 0.9329,4-1|H -1.1632 1.028 0.8434,3-1|H 2.9801 -0.443 -0.0518,1-1',
  '2-(chloroamino)ethanol|C2H6ClNO|148572|3d|11|10|Cl -2.6423 0.3512 -0.0174|O 2.4241 0.3902 -0.0087|N -1.1312 -0.5567 0.0093,0-1|C 0.0336 0.3156 0.0283,2-1|C 1.3159 -0.5002 -0.0115,1-1,3-1|H 0.0312 0.9476 0.9251,3-1|H 0.0184 0.9963 -0.8321,3-1|H 1.3661 -1.112 -0.9185,4-1|H 1.3954 -1.1545 0.8631,4-1|H -1.1051 -1.1833 0.8129,2-1|H 3.2284 -0.1557 -0.0348,1-1',
  '2-(chloroamino)propionamide|C3H7ClN2O|20751508|3d|14|13|Cl 2.2716 0.9981 0.4461|O -0.8889 0.9847 -1.1481|N 1.4213 -0.3173 -0.3591,0-1|N -1.7958 0.6185 0.9289|C 0.1665 -0.6491 0.3107,2-1|C -0.307 -2.0344 -0.1109,4-1|C -0.8677 0.3996 -0.0678,1-2,3-1,4-1|H 0.3099 -0.6608 1.3988,4-1|H -0.4757 -2.0893 -1.1926,5-1|H 0.4241 -2.8037 0.1607,5-1|H -1.255 -2.2856 0.3776,5-1|H 2.0227 -1.1402 -0.3856,2-1|H -1.775 0.1205 1.8131,3-1|H -2.5441 1.2922 0.8043,3-1',
  '2-(chloroamino)propionic acid|C3H6ClNO2|13743745|3d|13|12|Cl -2.1761 1.067 0.3857|O 1.7806 0.6674 0.8754|O 0.8024 1.0039 -1.1356|N -1.4573 -0.4257 -0.2351,0-1|C -0.1507 -0.6809 0.3121,3-1|C 0.3617 -2.0404 -0.1386,4-1|C 0.8395 0.4087 -0.0639,1-1,2-2,4-1|H -0.2264 -0.6958 1.4072,4-1|H 1.345 -2.2483 0.298,5-1|H -0.3185 -2.8424 0.1683,5-1|H 0.4749 -2.0858 -1.2281,5-1|H -1.4208 -0.4097 -1.2537,3-1|H 2.4006 1.3716 0.5892,1-1',
  '2-(chloroamino)propionyl chloride|C3H5Cl2NO|19861980|3d|12|11|Cl -2.2219 -1.1086 0.5301|Cl 2.1124 -0.6397 0.9623|O 0.7688 -0.8607 -1.309|N -1.4888 0.2833 -0.261,0-1|C -0.1986 0.6319 0.3305,3-1|C 0.1926 2.05 -0.0617,4-1|C 0.8355 -0.3562 -0.1912,1-1,2-2,4-1|H -0.2614 0.579 1.4242,4-1|H 0.2775 2.1582 -1.1493,5-1|H 1.1643 2.3189 0.3668,5-1|H -0.5432 2.778 0.2972,5-1|H -2.1213 1.0801 -0.1946,3-1',
  '2-(chlorocarbonylamino)acetyl chloride|C3H3Cl2NO2|21400323|3d|11|10|Cl 2.9395 -0.8411 0.2186|Cl -3.0573 0.6526 0.2331|O 1.4883 1.3265 0.6789|O -1.4053 -1.3873 0.5324|N -0.6432 0.391 -0.7254|C 0.6499 -0.1471 -1.0307,4-1|C 1.6189 0.2802 0.0496,0-1,2-2,5-1|C -1.5907 -0.2749 0.0436,1-1,3-2,4-1|H 0.9801 0.2578 -1.9912,5-1|H 0.5843 -1.2376 -1.0884,5-1|H -0.8784 1.3142 -1.0772,4-1',
  '2-(chloromethoxy)acetic acid|C3H5ClO3|22345544|3d|12|11|Cl 3.3958 -0.4581 -0.0026|O 0.8071 -0.1092 0.0107|O -2.6833 0.6657 0.0063|O -1.6142 -1.3453 -0.0020|C -0.3366 0.7215 -0.0123,1-1|C 2.0112 0.6493 0.0026,0-1,1-1|C -1.5799 -0.1239 -0.0027,2-1,3-2,4-1|H -0.344 1.362 0.8761,4-1|H -0.3356 1.3273 -0.9248,4-1|H 2.069 1.2694 -0.8971,5-1|H 2.0764 1.2736 0.8988,5-1|H -3.5106 0.1386 0.0131,2-1',
  '2-(chloromethoxy)acetonitrile|C3H4ClNO|20511083|3d|10|9|Cl 3.062 0.6415 0.0075|O 0.5048 0.1419 -0.0108|N -2.8628 0.5528 -0.0011|C -0.5925 -0.761 0.0079,1-1|C 1.7467 -0.5474 -0.0062,0-1,1-1|C -1.8582 -0.0279 0.0028,2-3,3-1|H -0.5341 -1.3868 0.9058,3-1|H -0.5416 -1.4137 -0.8712,3-1|H 1.8416 -1.1682 0.8897,4-1|H 1.8503 -1.1605 -0.9064,4-1',
  '2-(chloromethoxy)acetyl chloride|C3H4Cl2O2|23516110|3d|11|10|Cl 3.4513 0.3711 -0.013|Cl -3.0238 -0.7199 -0.0277|O 0.8587 0.1106 -0.0116|O -1.4551 1.4197 0.0051|C -0.3174 -0.686 0.0305,2-1|C 2.0314 -0.6906 0.0039,0-1,2-1|C -1.5451 0.1951 0.0128,1-1,3-2,4-1|H -0.3271 -1.2791 0.9515,4-1|H -0.3431 -1.3439 -0.8451,4-1|H 2.0725 -1.2982 0.9129,5-1|H 2.0724 -1.3301 -0.883,5-1',
  '2-(chloromethyl)-3,3,3-trifluoro-prop-1-ene|C4H4ClF3|136225|3d|12|11|Cl -2.3491 0.914 0.4078|F 0.3658 1.4823 -0.4764|F 1.2323 0.4834 1.2568|F 1.8976 -0.0384 -0.7476|C -0.2783 -0.759 -0.0807|C 0.7994 0.281 -0.014,1-1,2-1,3-1,4-1|C -1.6118 -0.3304 -0.6244,0-1,4-1|C -0.0559 -2.0329 0.2786,4-2|H -1.4988 0.0859 -1.6306,6-1|H -2.3208 -1.1622 -0.686,6-1|H 0.9137 -2.3459 0.6519,7-1|H -0.8327 -2.787 0.2099,7-1',
  '2-(chloromethyl)-3-fluoro-prop-1-ene|C4H6ClF|14072053|3d|12|11|Cl 2.3039 0.7665 0.4508|F -2.1482 0.7082 0.1342|C -0.0632 -0.4141 -0.1157|C 1.374 -0.3688 -0.552,0-1,2-1|C -0.8453 0.8643 -0.2327,1-1,2-1|C -0.6212 -1.5561 0.3155,2-2|H 1.8623 -1.3454 -0.4763,3-1|H 1.4464 -0.0375 -1.5928,3-1|H -0.84 1.2208 -1.2673,4-1|H -0.4291 1.6451 0.4094,4-1|H -0.0478 -2.4752 0.379,5-1|H -1.662 -1.6023 0.6171,5-1',
  '2-(chloromethyl)guanidine|C2H6ClN3|20492541|3d|12|11|Cl -2.8767 -0.2782 0.0194|N -0.2517 -0.4805 -0.0147|N 2.022 -0.9569 0.0049|N 1.4222 1.2421 0.0112|C 0.9784 -0.0616 -3.0E-4,1-2,2-1,3-1|C -1.2943 0.5351 -0.0205,0-1,1-1|H -1.242 1.178 0.8634,5-1|H -1.2638 1.1406 -0.9312,5-1|H 1.8541 -1.9571 -0.0026,2-1|H 2.9873 -0.6462 0.0152,2-1|H 0.7843 2.0299 0.0070,3-1|H 2.4136 1.4568 0.0223,3-1',
  '2-(chloromethylamino)acetaldehyde|C3H6ClNO|20392716|3d|12|11|Cl -2.8899 0.6996 0.0157|O 2.1933 0.9898 -0.0050|N -0.3686 0.0566 -0.0202|C 0.7018 -0.9301 0.0099,2-1|C -1.6701 -0.5895 -0.0116,0-1,2-1|C 2.0335 -0.2264 0.0111,1-2,3-1|H 0.6519 -1.5402 0.9178,3-1|H 0.6685 -1.5831 -0.8685,3-1|H -0.287 0.6275 -0.8611,2-1|H -1.816 -1.2014 0.8833,4-1|H -1.8353 -1.1966 -0.9068,4-1|H 2.9096 -0.8979 0.0299,5-1',
  '2-(chlorooxyamino)acetic acid|C2H4ClNO3|22056900|3d|11|10|Cl -3.3794 0.2925 -0.1857|O -1.9925 -0.5374 0.2513,0-1|O 2.6686 -0.7279 -0.0845|O 1.6545 1.2993 0.0708|N -0.8146 0.2733 0.0017,1-1|C 0.2829 -0.6789 -0.0524,4-1|C 1.5805 0.0792 -0.0012,2-1,3-2,5-1|H 0.2428 -1.2447 -0.9883,5-1|H 0.256 -1.3633 0.8027,5-1|H -0.7637 0.7888 0.8802,4-1|H 3.5056 -0.2166 -0.0682,2-1',
  '2-(cyanoamino)-2-keto-acetic acid cyano ester|C4HN3O3|6857289|3d|11|10|O -1.6809 -0.6473 -4.0E-4|O 0.7067 -1.5975 -0.0012|O -0.8357 1.5111 -0.0017|N 1.6877 0.5181 -4.0E-4|N 4.156 0.0509 0.0021|N -4.0321 0.1786 0.0024|C 0.6368 -0.3779 -0.0013,1-2,3-1|C -0.719 0.2997 -0.0016,0-1,2-2,6-1|C 3.016 0.2659 0.0010,3-1,4-3|C -2.9356 -0.2017 0.0010,0-1,5-3|H 1.4608 1.5096 -3.0E-4,3-1',
  '2-(cyanoamino)-2-keto-acetic acid methyl ester|C4H4N2O3|44228662|3d|13|12|O -2.1298 -0.5931 -2.0E-4|O -1.2493 1.5459 1.0E-4|O 0.2401 -1.5884 2.0E-4|N 1.259 0.5095 3.0E-4|N 3.7188 2.0E-4 -4.0E-4|C -1.1504 0.3336 0,0-1,1-2|C 0.1924 -0.3677 3.0E-4,2-2,3-1,5-1|C -3.4633 -0.0742 -2.0E-4,0-1|C 2.5826 0.2342 -1.0E-4,3-1,4-3|H -4.1572 -0.919 -0.0014,7-1|H -3.6371 0.5244 -0.8996,7-1|H -3.6377 0.5225 0.9004,7-1|H 1.0494 1.5048 3.0E-4,3-1',
  '2-(cyanoamino)-2-keto-acetic acid|C3H2N2O3|44150598|3d|10|9|O 2.5457 0.6204 -0.0165|O 0.2087 1.5949 0.0019|O 1.6859 -1.5098 -0.0069|N -0.8203 -0.5111 0.0152|N -3.2838 -0.0212 -0.0152|C 0.2362 0.3745 0.0158,1-2,3-1|C 1.5734 -0.3011 0.0066,0-1,2-2,5-1|C -2.1459 -0.2467 -9.0E-4,3-1,4-3|H -0.6026 -1.5048 0.021,3-1|H 3.4397 0.2172 -0.037,0-1',
  '2-(cyanoamino)acetamide|C3H5N3O|21540571|3d|12|11|O -1.6705 -1.265 -0.1086|N 0.8213 -0.3022 0.3549|N -2.6261 0.8248 -0.1633|N 3.2036 0.1639 -0.2852|C -0.2675 0.6765 0.2225,1-1|C -1.5639 -0.0444 -0.0312,0-2,2-1,4-1|C 2.1031 -0.0535 0.0109,1-1,3-3|H -0.3512 1.251 1.1509,4-1|H -0.0694 1.3622 -0.6084,4-1|H 0.6187 -1.0224 1.0626,1-1|H -2.5158 1.8314 -0.0945,2-1|H -3.5642 0.4794 -0.3366,2-1',
  '2-(cyanoamino)propionic acid|C4H6N2O2|21874468|3d|14|13|O 2.5407 0.2704 0.6766|O 1.5858 -1.4527 -0.4561|N -0.8649 -0.3022 -0.4021|N -3.238 -0.1822 0.3925|C 0.2412 0.4719 0.2018,2-1|C 0.3825 1.7958 -0.5298,4-1|C 1.4913 -0.3638 0.0915,0-1,1-2,4-1|C -2.1387 -0.2372 0.0257,2-1,3-3|H 0.031 0.6333 1.2657,4-1|H 0.6344 1.6423 -1.5855,5-1|H -0.5491 2.3703 -0.4899,5-1|H 1.1747 2.4099 -0.0887,5-1|H -0.6562 -0.6254 -1.3572,2-1|H 3.3679 -0.2523 0.6078,0-1',
  '2-(cyanomethoxy)acetic acid|C4H5NO3|20389524|3d|13|12|O 0.3271 0.0023 5.0E-4|O -3.215 -0.5327 -0.0193|O -2.0091 1.3993 0.0091|N 3.6685 0.5891 -0.011|C -0.878 -0.7511 0.0115,0-1|C 1.4703 -0.8419 0.0097,0-1|C -2.0596 0.1785 0.0013,1-1,2-2,4-1|C 2.6959 -0.0435 -0.0018,3-3,5-1|H -0.9235 -1.3824 -0.8822,4-1|H -0.9227 -1.3608 0.9202,4-1|H 1.4488 -1.4943 -0.8707,5-1|H 1.4509 -1.4719 0.9063,5-1|H -4.0038 0.0504 -0.0271,1-1',
  '2-(cyanomethoxy)acetonitrile|C4H4N2O|18430744|3d|11|10|O 0 -0.0109 0|N -3.3163 -0.7264 -1.0E-4|N 3.3164 -0.7264 0|C -1.175 0.7886 0,0-1|C 1.175 0.7886 0,0-1|C -2.3689 -0.0568 1.0E-4,1-3,3-1|C 2.3688 -0.0567 0,2-3,4-1|H -1.1801 1.4301 -0.8886,3-1|H -1.1801 1.4302 0.8887,3-1|H 1.18 1.4302 0.8885,4-1|H 1.18 1.43 -0.8887,4-1',
  '2-(cyanomethylamino)-2-keto-acetic acid|C4H4N2O3|20392177|3d|13|12|O -0.5187 1.5806 0.2429|O -2.8162 0.6601 -0.494|O -2.0816 -1.4857 -0.2094|N 0.3549 -0.561 0.5737|N 3.3134 0.0022 -1.0395|C 1.6834 -0.192 1.0052,3-1|C -0.6107 0.3629 0.2364,0-2,3-1|C -1.9151 -0.2828 -0.1795,1-1,2-2,6-1|C 2.5906 -0.0845 -0.1358,4-3,5-1|H 0.1361 -1.5511 0.5078,3-1|H 2.0262 -0.9645 1.7003,5-1|H 1.6338 0.7585 1.5465,5-1|H -2.5065 1.5875 -0.4109,1-1',
  '2-(cyanomethylamino)acetamide|C4H7N3O|14445624|3d|15|14|O -2.0505 1.3708 0.1963|N 0.3121 0.0155 -0.0081|N -3.2122 -0.5194 -0.3999|N 3.7045 0.5632 -0.2265|C -0.8986 -0.7504 0.2486,1-1|C 1.5009 -0.7986 0.2083,1-1|C -2.086 0.1555 0.0163,0-2,2-1,4-1|C 2.7298 -0.0366 -0.035,3-3,5-1|H -0.9577 -1.6206 -0.4151,4-1|H -0.941 -1.0918 1.2888,4-1|H 0.302 0.3449 -0.974,1-1|H 1.4873 -1.6727 -0.4539,5-1|H 1.517 -1.1683 1.2404,5-1|H -4.0775 -0.0234 -0.5862,2-1|H -3.2274 -1.5255 -0.532,2-1',
  '2-(cyanomethylamino)acetic acid|C4H6N2O2|14445623|3d|14|13|O -3.2748 0.493 -0.0284|O -1.991 -1.3812 0.0048|N 0.3154 -0.0244 0.0132|N 3.7142 -0.5735 -0.0135|C -0.9049 0.7707 0.0132,2-1|C 1.4945 0.8309 0.0058,2-1|C -2.0858 -0.1605 0.0099,0-1,1-2,4-1|C 2.7324 0.0451 -0.0050,3-3,5-1|H -0.96 1.3907 -0.8878,4-1|H -0.9638 1.3988 0.9084,4-1|H 0.3318 -0.6133 0.8465,2-1|H 1.4948 1.4834 0.8872,5-1|H 1.4824 1.4761 -0.8807,5-1|H -4.0335 -0.1286 -0.0487,0-1',
  '2-(cyanomethylamino)acetonitrile|C4H5N3|69413|3d|12|11|N 1.0E-4 0.0573 -0.0088|N -3.3841 0.6912 0.0017|N 3.384 0.6912 0.0017|C -1.2001 -0.7682 0.0013,0-1|C 1.2001 -0.7682 0.0013,0-1|C -2.4179 0.0483 0.0015,1-3,3-1|C 2.418 0.0483 0.0014,2-3,4-1|H 0 0.6397 -0.8471,0-1|H -1.2079 -1.4063 0.8929,3-1|H -1.2148 -1.4275 -0.8749,3-1|H 1.2148 -1.4275 -0.875,4-1|H 1.208 -1.4064 0.8929,4-1',
  '2-(cyanomethylazo)acetonitrile|C4H4N4|21437097|3d|12|11|N -0.5762 0.2393 0.0083|N 0.5761 -0.2389 0.0083,0-2|N -3.924 0.394 -0.0138|N 3.9238 -0.3945 -0.0137|C -1.5949 -0.8091 0.0087,0-1|C 1.5952 0.8093 0.0087,1-1|C -2.8919 -0.1363 -0.0032,2-3,4-1|C 2.892 0.1362 -0.0033,3-3,5-1|H -1.5015 -1.4365 0.9023,4-1|H -1.4914 -1.4479 -0.8758,4-1|H 1.5019 1.4367 0.9024,5-1|H 1.4917 1.4481 -0.8757,5-1',
  '2-(cyanomethylimino)acetic acid|C4H4N2O2|22713016|3d|12|11|O 2.7982 0.7422 0.7004|O 2.3363 -1.2986 -0.2524|N -0.3041 0.0097 -0.0344|N -3.5677 -0.5418 0.4805|C -1.4906 0.7102 -0.5147,2-1|C 0.8051 0.5125 -0.43,2-2|C 2.0695 -0.1446 0.01,0-1,1-2,5-1|C -2.6468 0.0104 0.0407,3-3,4-1|H -1.5336 0.6942 -1.6096,4-1|H -1.488 1.7536 -0.1797,4-1|H 0.9186 1.3966 -1.0787,5-1|H 3.6465 0.3626 1.0142,0-1',
  '2-(diaminomethyl)acrylic acid|C4H8N2O2|23070393|3d|16|15|O -2.3766 0.103 8.0E-4|O -0.7313 1.6616 0.0034|N 1.7689 0.3575 -1.1977|N 1.7889 0.3556 1.1895|C 1.3577 -0.3783 -8.0E-4,2-1,3-1|C -0.1327 -0.6638 0.0010,4-1|C -1.0799 0.4896 0.0030,0-1,1-2,5-1|C -0.595 -1.9252 8.0E-4,5-2|H 1.9134 -1.3239 -0.0017,4-1|H 1.6287 -0.2271 -2.0212,2-1|H 2.7712 0.5362 -1.1484,2-1|H 1.342 1.2707 1.2122,3-1|H 1.4942 -0.1397 2.0298,3-1|H 0.0907 -2.7673 -6.0E-4,7-1|H -1.6502 -2.1739 0.0022,7-1|H -2.9888 0.8695 9.0E-4,0-1',
  '2-(diaminomethylene)malononitrile|C4H4N4|2783443|3d|12|11|N -1.1792 1.909 -2.0E-4|N 1.1789 1.909 4.0E-4|N 2.2159 -1.5125 1.0E-4|N -2.2157 -1.5129 4.0E-4|C -2.0E-4 1.1939 0,0-1,1-1|C 0 -0.1682 -4.0E-4,4-2|C 1.2245 -0.909 -2.0E-4,2-3,5-1|C -1.2243 -0.9094 -1.0E-4,3-3,5-1|H -1.1331 2.9202 -7.0E-4,0-1|H -2.0771 1.4431 -0.0012,0-1|H 2.0768 1.4432 0.0011,1-1|H 1.1328 2.9202 0.0013,1-1',
  '2-(diaminomethyleneammonio)acetate|C3H7N3O2|3946848|3d|15|14|O -2.0883 1.0968 -0.6471|O -2.6762 -0.6121 0.7547|N 0.4413 0.317 0.127|N 2.7583 0.9855 0.4481|N 2.233 -1.1871 -0.4227|C -0.5696 -0.657 -0.2826,2-1|C 1.8088 0.0482 0.0545,2-2,3-1,4-1|C -1.9074 0.0087 -0.0319,0-1,1-2,5-1|H -0.4625 -0.8731 -1.3496,5-1|H -0.4649 -1.5644 0.3193,5-1|H 0.1629 1.2297 0.4838,2-1|H 2.4809 1.898 0.8015,3-1|H 3.7536 0.7832 0.3927,3-1|H 1.5819 -1.9067 -0.7251,4-1|H 3.2242 -1.4079 -0.4848,4-1',
  '2-(diaminomethylenecarbamoylamino)acetic acid|C4H8N4O3|20381379|3d|19|18|O 1.7924 -1.4275 -0.3237|O -0.2509 0.8996 1.445|O 3.7977 -0.5033 0.1984|N 0.5717 0.8499 -0.7037|N -1.6897 0.7496 -0.3597|N -3.714 -0.3637 -0.6547|N -2.1822 -1.3451 0.7213|C 1.9642 0.9607 -0.3398,3-1|C -0.4486 0.8273 0.2328,1-2,3-1,4-1|C 2.6227 -0.3776 -0.1246,0-1,2-2,7-1|C -2.4633 -0.2698 -0.0913,4-2,5-1,6-1|H 2.0548 1.5466 0.5796,7-1|H 2.4733 1.4705 -1.1625,7-1|H 0.3282 0.781 -1.6872,3-1|H -4.0612 0.3537 -1.2819,5-1|H -4.326 -1.1483 -0.4591,5-1|H -1.2962 -1.4298 1.2074,6-1|H -2.8573 -2.089 0.8609,6-1|H 2.2441 -2.286 -0.1779,0-1',
  '2-(diaminomethylenehydrazono)acetic acid|C3H6N4O2|258612|3d|15|14|O -3.2767 -0.8121 -0.39|O -2.5354 1.2547 0.2929|N 1.1418 -0.6927 0.1498|N 3.4747 -0.6316 0.0992|N 2.3593 1.3184 -0.3203|N 0.0114 0.102 -0.011,2-1|C 2.2501 -0.0202 -0.0183,2-2,3-1,4-1|C -1.0523 -0.599 0.1629,5-2|C -2.3729 0.0805 0.0349,0-1,1-2,7-1|H -1.0756 -1.6712 0.4237,7-1|H 4.3387 -0.1163 -0.0291,3-1|H 3.5487 -1.6188 0.3198,3-1|H 3.2634 1.7636 -0.4335,4-1|H 1.5354 1.8982 -0.437,4-1|H -4.1694 -0.4183 -0.4912,0-1',
  '2-(diaminomethylenehydrazono)propionic acid|C4H8N4O2|134609|3d|18|17|O 2.6656 0.5386 1.207|O 2.7652 0.7049 -1.0824|N -0.1304 0.2213 -0.0118|N -1.2606 -0.5884 -0.0133,2-1|N -3.6503 -0.3979 0.0043|N -2.3451 1.478 0.016|C 0.9728 -0.4556 -0.0263,2-2|C 1.1112 -1.9511 -0.0464,6-1|C 2.2403 0.3457 -0.0486,0-1,1-2,6-1|C -2.3688 0.1045 0.0014,3-2,4-1,5-1|H 0.6657 -2.3476 -0.9628,7-1|H 0.605 -2.3807 0.8224,7-1|H 2.1653 -2.2398 -0.0147,7-1|H -3.8209 -1.3977 -0.0050,4-1|H -4.459 0.2138 0.017,4-1|H -3.2009 2.022 0.0273,5-1|H -1.469 1.9889 0.0157,5-1|H 3.5038 1.047 1.2417,0-1',
  '2-(diazomethyl)malonic acid|C4H4N2O4|22258593|3d|14|13|O -0.1346 2.4032 0.1465|O -2.0063 -1.2254 0.9308|O -2.0623 1.3292 -0.3858|O -0.7165 -2.1745 -0.6769|N 2.3372 -0.1333 -0.0548|N 3.3573 -0.168 0.454,4-2|C -0.0968 0.0141 0.1943|C -0.8862 1.2884 -0.0495,0-1,2-2,6-1|C -0.9466 -1.2408 0.0805,1-1,3-2,6-1|C 1.1548 -0.0929 -0.6392,4-2,6-1|H 0.2146 0.0472 1.2489,6-1|H 1.0734 -0.1349 -1.7356,9-1|H -0.6487 3.2232 -0.0135,0-1|H -2.5476 -2.0399 0.8548,1-1',
  '2-(diazomethyl)malononitrile|C4H2N4|22025728|3d|10|9|N 2.0655 -1.0E-4 -0.1252|N -1.7357 2.1906 -0.0518|N -1.7363 -2.1903 -0.0517|N 3.1213 -2.0E-4 0.3058,0-2|C -0.3267 0 0.322|C 0.8424 0 -0.6209,0-2,4-1|C -1.1152 1.2235 0.111,1-3,4-1|C -1.1153 -1.2234 0.1109,2-3,4-1|H 0.0504 -1.0E-4 1.3523,4-1|H 0.6798 -2.0E-4 -1.7098,5-1',
  '2-(dichloroamino)-2-keto-acetic acid|C2HCl2NO3|18349304|3d|9|8|Cl 1.3328 -1.7318 -0.4761|Cl 2.5944 0.7427 0.4721|O -2.355 0.4816 0.0287|O -0.2579 1.759 -0.3267|O -1.1787 -1.4676 0.3546|N 1.1687 -0.0742 -0.0473,0-1,1-1|C -0.0479 0.5715 -0.116,3-2,5-1|C -1.2563 -0.2813 0.1106,2-1,4-2,6-1|H -3.1764 -0.0317 0.1843,2-1',
  '2-(dichloroamino)acetic acid|C2H3Cl2NO2|18425105|3d|10|9|Cl 2.6053 -0.9121 0.1564|Cl 1.343 1.6124 -0.4728|O -2.3117 -0.2398 -0.7987|O -1.4364 0.3602 1.2103|N 1.0992 0.0071 0.2204,0-1,1-1|C -0.0027 -0.7011 -0.4109,4-1|C -1.2968 -0.1267 0.0954,2-1,3-2,5-1|H -0.0090 -1.7615 -0.1318,5-1|H 0.0457 -0.6336 -1.5038,5-1|H -3.1522 0.1228 -0.446,2-1',
  '2-(dichloroamino)ethanol|C2H5Cl2NO|148027|3d|11|10|Cl -1.235 -1.6244 0.196|Cl -2.3132 1.0567 0.0881|O 2.69 0.2686 0.1967|N -0.942 0.0315 -0.3406,0-1,1-1|C 0.3158 0.5578 0.168,3-1|C 1.4844 -0.2902 -0.3081,2-1,4-1|H 0.3178 0.6104 1.2649,4-1|H 0.4666 1.5866 -0.1839,4-1|H 1.542 -0.3009 -1.402,5-1|H 1.4383 -1.3213 0.0529,5-1|H 3.4207 -0.2812 -0.1342,2-1',
  '2-(dichloroamino)propionic acid|C3H5Cl2NO2|13797439|3d|13|12|Cl -2.7167 -0.4335 0.1101|Cl -1.0824 1.943 0.3202|O 2.2537 -0.1042 0.9081|O 1.5316 0.7107 -1.074|N -1.1289 0.2656 -0.2465,0-1,1-1|C -0.0463 -0.5252 0.2773,4-1|C -0.1167 -1.9482 -0.2557,5-1|C 1.3058 0.0918 -0.0394,2-1,3-2,5-1|H -0.1202 -0.5639 1.3735,5-1|H 0.7967 -2.4984 7.0E-4,6-1|H -0.9532 -2.5181 0.1607,6-1|H -0.1947 -1.9652 -1.3495,6-1|H 3.1102 0.305 0.6603,2-1',
  '2-(difluoromethyl)-3,3-difluoro-prop-1-ene|C4H4F4|18988628|3d|12|11|F -1.5256 1.1558 0.8367|F -2.3451 -0.4166 -0.4195|F 2.3454 -0.4165 0.4189|F 1.5251 1.1562 -0.8365|C 1.0E-4 -0.4343 2.0E-4|C -1.2471 0.3655 -0.2349,0-1,1-1,4-1|C 1.2472 0.3656 0.235,2-1,3-1,4-1|C 1.0E-4 -1.7757 1.0E-4,4-2|H -1.1428 1.0066 -1.1152,5-1|H 1.1433 1.0064 1.1155,6-1|H 0.9086 -2.3431 0.1714,7-1|H -0.9084 -2.3431 -0.1713,7-1',
  '2-(diformamidoamino)acetic acid|C4H7N3O4|23217594|3d|18|17|O 3.1616 -0.8427 0.186|O 1.7189 -0.0297 -1.3696|O -0.3416 2.3537 -0.7336|O -2.541 -0.7837 -1.2406|N -0.3489 -0.2103 0.4323|N -0.1947 0.9684 1.145,4-1|N -1.4901 -0.8792 0.8465,4-1|C 0.8246 -1.0626 0.6163,4-1|C 1.9196 -0.5763 -0.2924,0-1,1-2,7-1|C -0.207 2.1673 0.4694,2-2,5-1|C -2.5013 -1.105 -0.0594,3-2,6-1|H 0.6177 -2.0974 0.315,7-1|H 1.1665 -1.0728 1.6588,7-1|H -0.0995 0.9196 2.1544,5-1|H -1.5584 -1.1714 1.8162,6-1|H -0.0782 3.0069 1.1724,9-1|H -3.3361 -1.6415 0.4211,10-1|H 3.8633 -0.5355 -0.4268,0-1',
  '2-(dihydroxyamino)-1,1-dimethyl-guanidine|C3H10N4O2|3443747|3d|19|18|O 2.2953 -0.5831 1.1132|O 2.7877 0.8388 -0.6664|N -1.7437 0.2401 0.0063|N -0.3732 -1.6268 -0.418|N 0.6074 0.5134 -0.0217|N 1.8008 -0.0996 -0.1656,0-1,1-1,4-1|C -0.4421 -0.2726 -0.1402,2-1,3-1,4-2|C -2.031 1.6435 0.2935,2-1|C -2.9012 -0.6536 -0.0010,2-1|H -2.9946 1.947 -0.1294,7-1|H -1.2713 2.3018 -0.1401,7-1|H -2.0561 1.8046 1.3756,7-1|H -3.8296 -0.1136 0.2166,8-1|H -2.8002 -1.429 0.7659,8-1|H -3.0233 -1.1195 -0.9844,8-1|H 0.5286 -2.0754 -0.5406,3-1|H -1.1857 -2.2179 -0.5415,3-1|H 2.3607 -1.5311 0.909,0-1|H 3.0236 0.392 -1.4967,1-1',
  '2-(dihydroxyamino)acetic acid ethyl ester|C4H9NO4|21881967|3d|18|17|O -1.4497 -0.4517 0.0971|O 2.3642 0.8243 0.9316|O 3.1248 -1.0142 -0.3006|O -0.2257 1.3928 -0.5488|N 2.1069 0.019 -0.2482,1-1,2-1|C 0.8738 -0.6941 0.0548,4-1|C -2.6606 0.2917 -0.0749,0-1|C -0.2962 0.2291 -0.1777,0-1,3-2,5-1|C -3.8376 -0.5969 0.2667,6-1|H 0.7545 -1.5373 -0.6363,5-1|H 0.854 -1.0675 1.0853,5-1|H -2.6506 1.1641 0.5881,6-1|H -2.739 0.6262 -1.1154,6-1|H -3.8507 -1.4831 -0.3764,8-1|H -3.7637 -0.9544 1.2991,8-1|H -4.7819 -0.0589 0.1459,8-1|H 2.5084 1.687 0.5072,1-1|H 3.5331 -0.7923 -1.1544,2-1',
  '2-(dihydroxyamino)acetic acid|C2H5NO4|15346406|3d|12|11|O 2.3899 0.599 -0.2739|O 1.1452 -0.9599 0.9497|O -2.1748 0.7018 0.585|O -1.4164 -0.9914 -0.7265|N 1.1704 -0.1892 -0.2805,0-1,1-1|C 0.1007 0.7839 -0.1291,4-1|C -1.215 0.0558 -0.1247,2-1,3-2,5-1|H 0.0876 1.4847 -0.9709,5-1|H 0.2083 1.3522 0.8029,5-1|H 2.8123 0.2448 -1.0746,0-1|H 1.1423 -1.8571 0.5755,1-1|H -3.0309 0.2233 0.5624,2-1',
  '2-(dihydroxyamino)butyl-dihydroxy-amine|C4H12N2O4|22315779|3d|22|21|O 2.7322 0.4766 -0.5143|O 1.3 2.0017 0.5346|O -3.0604 0.0501 0.7809|O -2.1118 0.7044 -1.256|N 1.6321 0.596 0.421,0-1,1-1|N -1.9776 -0.2196 -0.1459,2-1,3-1|C 0.4899 0.0113 -0.2887,4-1|C 0.7835 -1.4603 -0.6411,6-1|C -0.777 0.2238 0.5559,5-1,6-1|C 0.9891 -2.384 0.5535,7-1|H 0.37 0.5455 -1.2429,6-1|H 1.6604 -1.5352 -1.296,7-1|H -0.049 -1.856 -1.2368,7-1|H -0.687 -0.3251 1.5018,8-1|H -0.9042 1.2794 0.831,8-1|H 0.088 -2.4529 1.1693,9-1|H 1.2243 -3.3949 0.2041,9-1|H 1.8182 -2.0499 1.1842,9-1|H 3.3959 0.0729 0.0701,0-1|H 1.4766 2.1319 1.4816,1-1|H -3.5006 -0.8166 0.7679,2-1|H -2.2215 0.0668 -1.9816,3-1',
  '2-(dihydroxyamino)butyric acid|C4H9NO4|14325096|3d|18|17|O -2.1977 -1.1372 0.0615|O -1.8822 1.1325 0.5364|O 1.7454 1.179 0.8706|O 0.6911 1.6049 -1.0923|N -1.4127 0.0321 -0.2823,0-1,1-1|C -0.0766 -0.262 0.2353,4-1|C 0.4607 -1.5603 -0.3746,5-1|C 1.8554 -1.9087 0.1296,6-1|C 0.8167 0.9197 -0.0841,2-1,3-2,5-1|H -0.121 -0.3681 1.3287,5-1|H -0.1922 -2.4082 -0.1365,6-1|H 0.4975 -1.4809 -1.4688,6-1|H 2.6007 -1.1827 -0.2086,7-1|H 2.157 -2.889 -0.2541,7-1|H 1.8803 -1.9527 1.223,7-1|H -2.6029 -1.3176 -0.8036,0-1|H -2.1787 1.7378 -0.1641,1-1|H 2.2956 1.9588 0.6437,2-1',
  '2-(dihydroxyamino)ethane-1,1-diol|C2H7NO4|5257594|3d|14|13|O -1.4514 -0.9348 -0.9216|O -2.302 0.752 0.4527|O 2.3039 0.7142 -0.4801|O 1.4212 -0.8737 0.995|N 1.1934 -0.1948 -0.2666,2-1,3-1|C 0.0509 0.6757 -0.0135,4-1|C -1.216 -0.1386 0.2341,0-1,1-1,5-1|H 0.2315 1.3528 0.8321,5-1|H -0.1096 1.3137 -0.8928,5-1|H -1.1099 -0.7874 1.111,6-1|H -1.9937 -1.6912 -0.6408,0-1|H -2.9801 0.2604 0.9464,1-1|H 2.65 0.3502 -1.3125,2-1|H 1.4625 -1.7915 0.6771,3-1',
  '2-(dihydroxyamino)ethyl-dihydroxy-amine|C2H8N2O4|21329599|3d|16|15|O 2.8903 -0.7023 0.3228|O 1.8573 0.9483 -0.9755|O -2.8905 0.7021 0.3228|O -1.8572 -0.9483 -0.9754|N 1.8407 0.2992 0.3219,0-1,1-1|N -1.8407 -0.2992 0.3218,2-1,3-1|C 0.601 -0.4698 0.3308,4-1|C -0.601 0.4699 0.3308,5-1,6-1|H 0.5752 -1.1538 -0.5278,6-1|H 0.5692 -1.0891 1.2367,6-1|H -0.5693 1.0891 1.2368,7-1|H -0.5753 1.154 -0.5277,7-1|H 3.4313 -0.3652 1.0568,0-1|H 2.0442 1.8602 -0.6952,1-1|H -3.4314 0.3651 1.0568,2-1|H -2.0441 -1.8602 -0.6951,3-1',
  '2-(dihydroxyamino)guanidine|CH6N4O2|4594911|3d|13|12|O -1.5328 1.0462 -0.7503|O -2.1782 -0.8483 0.4494|N -0.0103 -0.631 -0.2774|N -1.0681 0.0543 0.2065,0-1,1-1,2-1|N 2.3958 -0.5804 -0.3579|N 1.2393 1.0624 0.727|C 1.1542 -0.1031 0.0027,2-2,4-1,5-1|H 2.4921 -1.4328 -0.899,4-1|H 3.2467 -0.0965 -0.0927,4-1|H 2.135 1.4825 0.95,5-1|H 0.4072 1.536 1.0614,5-1|H -2.3702 0.6313 -1.0175,0-1|H -2.2882 -0.7098 1.4051,1-1',
  '2-(dihydroxyamino)propionic acid|C3H7NO4|20436292|3d|15|14|O -0.9748 1.6148 -0.3584|O -2.3979 -0.2339 -0.1751|O 2.1164 -0.169 -0.9431|O 1.5123 0.7686 1.0364|N -1.156 0.339 0.3066,0-1,1-1|C -0.1156 -0.5176 -0.2591,4-1|C -0.2123 -1.9115 0.3461,5-1|C 1.2277 0.1097 0.0466,2-1,3-2,5-1|H -0.2297 -0.5783 -1.3503,5-1|H -0.1451 -1.8799 1.44,6-1|H -1.1451 -2.4164 0.0744,6-1|H 0.6148 -2.5388 -0.0058,6-1|H -0.9738 2.2006 0.4174,0-1|H -2.8834 -0.292 0.6651,1-1|H 2.9977 0.2228 -0.7637,2-1',
  '2-(dihydroxymethoxy)-N-methylimino-acetamide|C4H8N2O4|20675972|3d|18|17|O 1.4984 -0.6959 -0.0047|O 3.1204 0.6145 -1.18|O 3.1078 0.619 1.1791|O -1.0071 -1.6357 0.0028|N -1.9253 0.5067 9.0E-4|N -3.0393 -0.0549 -0.0030,4-2|C 0.4618 0.2629 0.0079,0-1|C 2.8117 -0.1215 -9.0E-4,0-1,1-1,2-1|C -0.8955 -0.411 0.0032,3-2,4-1,6-1|C -4.1327 0.9158 -0.0053,5-1|H 0.5319 0.8786 0.9113,6-1|H 0.5301 0.8983 -0.8817,6-1|H 3.4865 -0.9856 0.0040,7-1|H 3.8441 0.153 -1.6365,1-1|H 3.827 0.1595 1.6445,2-1|H -4.0935 1.5498 -0.8973,9-1|H -4.0989 1.5482 0.8881,9-1|H -5.0883 0.3834 -0.0086,9-1',
  '2-(dihydroxymethyl)acrylamide|C4H7NO3|22648399|3d|15|14|O 1.6989 0.3845 -1.1755|O 1.6992 0.3837 1.1754|O -2.3482 0.1295 -4.0E-4|N -0.676 1.683 5.0E-4|C 1.3824 -0.3522 -3.0E-4,0-1,1-1|C -0.0889 -0.6741 1.0E-4,4-1|C -1.147 0.3916 3.0E-4,2-2,3-1,5-1|C -0.5204 -1.9461 0,5-2|H 1.9794 -1.2723 -7.0E-4,4-1|H 0.1833 -2.773 -3.0E-4,7-1|H -1.5719 -2.2124 1.0E-4,7-1|H 2.6314 0.2054 -1.3846,0-1|H 2.6317 0.2044 1.3841,1-1|H 0.3113 1.9167 9.0E-4,3-1|H -1.3204 2.4669 4.0E-4,3-1',
  '2-(dihydroxymethyl)acrylic acid|C4H6O4|19426228|3d|14|13|O -1.6874 -0.3645 -1.1754|O -1.6878 -0.3636 1.1756|O 0.5668 -1.6264 -1.0E-4|O 2.3494 -0.224 2.0E-4|C -1.3623 0.3683 -1.0E-4,0-1,1-1|C 0.1116 0.6745 -1.0E-4,4-1|C 1.1403 -0.4006 3.0E-4,2-1,3-2,5-1|C 0.5694 1.9363 -4.0E-4,5-2|H -1.9478 1.2959 -6.0E-4,4-1|H -0.1167 2.7777 -8.0E-4,7-1|H 1.6271 2.1779 -4.0E-4,7-1|H -2.6174 -0.1734 -1.385,0-1|H -2.6179 -0.1724 1.3848,1-1|H 1.2348 -2.3447 -2.0E-4,2-1',
  '2-(dihydroxymethylamino)acetic acid|C3H7NO4|10214385|3d|15|14|O -2.8302 0.912 0.1255|O -2.1465 -1.2128 -0.5281|O 2.9049 -0.7918 0.1512|O 2.0149 1.2299 -0.3809|N -0.5064 0.4404 0.047|C 0.5342 -0.5523 0.2837,4-1|C -1.8415 -0.0984 0.3076,0-1,1-1,4-1|C 1.8706 0.073 -0.0062,2-1,3-2,5-1|H 0.4168 -1.41 -0.3865,5-1|H 0.527 -0.8842 1.3273,5-1|H -0.3551 1.2436 0.6571,4-1|H -1.9087 -0.4268 1.3512,6-1|H -2.4879 1.5118 -0.5586,0-1|H -2.7553 -1.7857 -0.0317,1-1|H 3.7669 -0.3735 -0.0594,2-1',
  '2-(dimethoxymethyl)guanidine|C4H11N3O2|18962125|3d|20|19|O -1.7638 -0.8808 0.6342|O -0.9277 0.9954 -0.5535|N 0.6361 -0.7923 0.1057|N 2.9306 -0.7677 -0.2457|N 1.9256 1.2338 0.1701|C -0.6071 -0.0443 0.3958,0-1,1-1,2-1|C 1.7458 -0.1228 0.0208,2-2,3-1,4-1|C -2.1584 -1.616 -0.5171,0-1|C -1.781 1.9947 -0.0103,1-1|H -0.4398 0.4393 1.3674,5-1|H -3.0325 -2.2178 -0.2536,7-1|H -1.3602 -2.2906 -0.8397,7-1|H -2.4372 -0.9431 -1.3331,7-1|H -1.9867 2.7309 -0.792,8-1|H -1.292 2.5038 0.8256,8-1|H -2.7301 1.5592 0.3156,8-1|H 2.9612 -1.7724 -0.3804,3-1|H 3.8065 -0.2612 -0.314,3-1|H 1.1529 1.8601 0.3655,4-1|H 2.8449 1.6534 0.083,4-1',
  '2-(dimethylamino)-2-keto-acetic acid|C4H7NO3|2760995|3d|15|14|O 0.2145 -1.7662 0.0012|O 2.3288 -0.4906 -4.0E-4|O 1.1922 1.5089 0.013|N -1.2029 0.109 0|C -1.357 1.5605 -0.0088,3-1|C -2.4376 -0.6612 0.0074,3-1|C 0.0176 -0.5571 -0.0055,0-2,3-1|C 1.2443 0.2966 -0.0070,1-1,2-2,6-1|H -2.4204 1.8221 -0.0222,4-1|H -0.8998 1.9776 -0.9102,4-1|H -0.92 1.9846 0.8995,4-1|H -3.0132 -0.4137 -0.8893,5-1|H -3.0125 -0.3978 0.9001,5-1|H -2.2401 -1.7364 0.0168,5-1|H 3.1627 0.0258 0.0129,1-1',
  '2-(dimethylamino)-N-hydroxy-2-keto-ethanimine oxide|C4H8N2O3|11126295|3d|17|16|O -0.7488 -1.8366 -0.1727|O 2.989 0.4624 -0.3365|O 1.4797 -0.078 1.3375|N -1.5052 0.3849 -0.0471|N 1.6982 0.0456 0.0908,1-1,2-1|C -1.2367 1.8088 -0.2239,3-1|C -2.8394 0.0431 0.4229,3-1|C -0.5889 -0.6289 -0.2995,0-2,3-1|C 0.7521 -0.2012 -0.7715,4-2,7-1|H -1.9937 2.2272 -0.894,5-1|H -0.2511 2.0039 -0.649,5-1|H -1.3053 2.298 0.7521,5-1|H -3.0083 0.5285 1.3884,6-1|H -2.9591 -1.0369 0.5415,6-1|H -3.573 0.4049 -0.3034,6-1|H 0.9228 -0.0937 -1.8504,8-1|H 3.4516 0.565 0.5123,1-1',
  '2-(dimethylamino)acetaldehyde|C4H9NO|10197622|3d|15|14|O -2.3889 -0.1833 0.2749|N 0.9597 0.0013 -0.3201|C -0.1626 0.7896 0.1876,1-1|C 0.8151 -1.4017 0.0666,1-1|C 2.2269 0.5394 0.1732,1-1|C -1.4502 0.2547 -0.3822,0-2,2-1|H -0.222 0.7701 1.2824,2-1|H -0.0819 1.8339 -0.1343,2-1|H -0.0547 -1.8695 -0.4065,3-1|H 0.733 -1.5269 1.1527,3-1|H 1.682 -1.9806 -0.2735,3-1|H 3.0717 -0.0195 -0.2445,4-1|H 2.2952 0.5024 1.2666,4-1|H 2.3524 1.5804 -0.145,4-1|H -1.5257 0.295 -1.4838,5-1',
  '2-(dimethylamino)acetamide|C4H10N2O|230116|3d|17|16|O -1.359 -0.9834 -0.7649|N 1.1718 -0.0995 -0.2248|N -2.2464 0.6467 0.5889|C 0.0636 0.8441 -0.0826,1-1|C 1.1492 -1.0815 0.8587,1-1|C 2.4495 0.6116 -0.2435,1-1|C -1.2288 0.062 -0.1317,0-2,2-1,3-1|H 0.1331 1.4149 0.8516,3-1|H 0.0451 1.5516 -0.9199,3-1|H 2.0208 -1.7431 0.7823,4-1|H 0.2832 -1.7483 0.8283,4-1|H 1.1828 -0.605 1.846,4-1|H 3.2779 -0.0878 -0.4017,5-1|H 2.6329 1.1592 0.6881,5-1|H 2.48 1.3252 -1.0745,5-1|H -3.166 0.2201 0.6317,2-1|H -2.1246 1.5167 1.0972,2-1',
  '2-(dimethylamino)acetamidine|C4H11N3|4090971|3d|18|17|N -1.1512 0.1596 0.2115|N 2.0291 -0.8278 -0.599|N 1.5487 0.9146 0.9059|C -0.1099 0.38 -0.7915,0-1|C -1.0686 -1.2 0.7438,0-1|C -2.4738 0.4045 -0.3624,0-1|C 1.2257 0.1691 -0.1083,1-1,2-2,3-1|H -0.1354 1.4149 -1.1533,3-1|H -0.2145 -0.2886 -1.6542,3-1|H -1.1204 -1.959 -0.0459,4-1|H -1.8975 -1.3852 1.4378,4-1|H -0.1597 -1.3656 1.3312,4-1|H -3.2523 0.2905 0.4001,5-1|H -2.6988 -0.2776 -1.1905,5-1|H -2.5475 1.433 -0.7331,5-1|H 2.9321 -1.0227 -0.1801,1-1|H 1.7526 -1.4042 -1.3867,1-1|H 0.7987 1.586 1.1037,2-1',
  '2-(dimethylamino)acetic acid|C4H9NO2|673|3d|16|15|O -1.9775 0.7188 -0.7395|O -1.615 -0.7231 0.9785|N 1.1616 -0.1454 0.2391|C 0.0919 -0.4691 -0.7043,2-1|C 1.1031 1.2672 0.6129,2-1|C 2.4664 -0.468 -0.3373,2-1|C -1.2305 -0.1803 -0.0495,0-1,1-2,3-1|H 0.0975 -1.5325 -0.9706,3-1|H 0.1816 0.105 -1.6349,3-1|H 0.1976 1.5079 1.1796,4-1|H 1.1576 1.93 -0.2588,4-1|H 1.9389 1.5184 1.277,4-1|H 3.2661 -0.2736 0.386,5-1|H 2.6733 0.111 -1.2448,5-1|H 2.523 -1.5333 -0.5875,5-1|H -2.8432 0.8827 -0.3083,0-1',
  '2-(dimethylamino)acetohydrazide|C4H11N3O|68319|3d|19|18|O -0.841 -1.0395 -0.8823|N 1.6285 -0.0971 -0.1803|N -1.8466 0.6451 0.361|N -3.0899 0.0471 0.3188,2-1|C 0.4967 0.8285 -0.149,1-1|C 1.5422 -1.0476 0.9277,1-1|C 2.8917 0.638 -0.126,1-1|C -0.7817 0.0255 -0.2698,0-2,2-1,4-1|H 0.5297 1.5113 -1.0063,4-1|H 0.4904 1.428 0.7697,4-1|H 2.4269 -1.6961 0.9345,5-1|H 0.6904 -1.7293 0.854,5-1|H 1.4962 -0.5424 1.9,5-1|H 3.7415 -0.0496 -0.201,6-1|H 2.9957 1.2159 0.7996,6-1|H 2.9717 1.3277 -0.9737,6-1|H -1.7583 1.532 0.8468,2-1|H -3.7321 0.7284 -0.0838,3-1|H -3.3878 -0.0836 1.2847,3-1',
  '2-(dimethylamino)acetonitrile|C4H8N2|61237|3d|14|13|N 0.9313 -0.0232 -0.3141|N -2.5091 -0.1739 -0.1632|C -0.111 0.7823 0.3212,0-1|C 0.889 -1.3979 0.183,0-1|C 2.2485 0.5659 -0.0766,0-1|C -1.4488 0.2469 0.0496,1-3,2-1|H -0.0697 1.8068 -0.0691,2-1|H 0.0448 0.8478 1.4058,2-1|H -0.0319 -1.9135 -0.1085,3-1|H 0.9901 -1.4492 1.2736,3-1|H 1.7044 -1.985 -0.2564,3-1|H 3.0261 -0.0093 -0.5915,4-1|H 2.4989 0.6062 0.9898,4-1|H 2.2943 1.5836 -0.4804,4-1',
  '2-(dimethylamino)ethane-1,1-diol|C4H11NO2|172363|3d|18|17|O -1.4121 -0.853 -1.011|O -2.3564 0.672 0.4858|N 1.1907 -0.0942 -0.2148|C 0.0092 0.7144 0.0837,2-1|C -1.2348 -0.1595 0.2189,0-1,1-1,3-1|C 1.4477 -1.0429 0.8681,2-1|C 2.3557 0.7631 -0.4306,2-1|H 0.1426 1.3169 0.9922,3-1|H -0.1585 1.4253 -0.7368,3-1|H -1.155 -0.8756 1.0422,4-1|H 0.7067 -1.8474 0.893,5-1|H 1.4862 -0.5575 1.8502,5-1|H 2.408 -1.5491 0.7106,5-1|H 3.2305 0.1633 -0.7056,6-1|H 2.6067 1.3519 0.4591,6-1|H 2.1778 1.4536 -1.2627,6-1|H -1.9296 -1.6524 -0.8153,0-1|H -3.0333 0.115 0.9061,1-1',
  '2-(dimethylamino)ethanol|C4H11NO|7902|3d|17|16|O 2.6402 0.2266 0.1731|N -1.0065 0.0107 -0.318|C 0.2701 0.5484 0.1513,1-1|C 1.4216 -0.3415 -0.2886,0-1,2-1|C -2.1065 0.892 0.0717,1-1|C -1.2189 -1.3363 0.2105,1-1|H 0.2878 0.6641 1.2436,2-1|H 0.4316 1.5527 -0.2617,2-1|H 1.4676 -0.4208 -1.38,3-1|H 1.3718 -1.3446 0.1423,3-1|H -1.9634 1.8948 -0.3463,4-1|H -2.1996 0.9818 1.1601,4-1|H -3.0576 0.5214 -0.3267,4-1|H -2.2365 -1.6779 -0.0159,5-1|H -1.0877 -1.3866 1.2976,5-1|H -0.5642 -2.0711 -0.2677,5-1|H 3.3596 -0.3517 -0.1327,0-1',
  '2-(dimethylamino)ethenone|C4H7NO|19763347|3d|13|12|O 2.4653 0.1828 -0.0272|N -0.926 -7.0E-4 -0.0551|C -2.2626 -0.5784 -0.0079,1-1|C -0.8488 1.4516 0.0295,1-1|C 0.1899 -0.7806 0.0509,1-1|C 1.3823 -0.2747 0.0098,0-2,4-2|H -2.9523 -0.0214 -0.6513,2-1|H -2.647 -0.5568 1.0171,2-1|H -2.2654 -1.6175 -0.3558,2-1|H -1.8299 1.9165 -0.1192,3-1|H -0.1843 1.8576 -0.7415,3-1|H -0.4847 1.7627 1.015,3-1|H 0.0253 -1.8498 0.1038,4-1',
  '2-(dimethylamino)guanidine|C3H10N4|4637656|3d|17|16|N 1.0579 0.024 0.1074|N -0.0339 -0.226 -0.6624,0-1|N -2.4395 -0.1925 -0.5783|N -1.2094 0.3978 1.2529|C 1.9393 -1.1339 0.301,0-1|C 1.8615 1.1545 -0.3655,0-1|C -1.1759 -0.0239 -0.0551,1-2,2-1,3-1|H 2.7387 -0.9046 1.0141,4-1|H 2.3884 -1.4636 -0.6426,4-1|H 1.3708 -1.9724 0.7183,4-1|H 2.3037 0.9557 -1.3483,5-1|H 2.6638 1.3904 0.3422,5-1|H 1.2388 2.0523 -0.4492,5-1|H -2.5731 -0.5032 -1.5345,2-1|H -3.2701 -0.0103 -0.0258,2-1|H -2.0873 0.5572 1.7349,3-1|H -0.3557 0.5634 1.7747,3-1',
  '2-(dimethylammonio)acetate|C4H9NO2|6971056|3d|16|15|O 1.6399 -0.6015 1.0803|O 2.0048 0.6037 -0.8261|N -1.2093 -0.1064 0.2421|C -0.0347 -0.5294 -0.5934,2-1|C -1.227 1.377 0.4771,2-1|C -2.5094 -0.6011 -0.325,2-1|C 1.3357 -0.1423 -0.055,0-1,1-2,3-1|H -1.0999 -0.5525 1.163,2-1|H -0.0758 -1.6226 -0.6655,3-1|H -0.1892 -0.1165 -1.5977,3-1|H -1.2811 1.8842 -0.49,4-1|H -2.1031 1.6122 1.0877,4-1|H -0.3216 1.657 1.0207,4-1|H -2.6638 -0.1374 -1.303,5-1|H -2.4505 -1.6893 -0.4114,5-1|H -3.3083 -0.3268 0.3689,5-1',
  '2-(dimethylhydrazono)acetonitrile|C4H7N3|23263197|3d|14|13|N 1.4193 -0.0176 -0.2128|N 0.1542 -0.2325 0.2354,0-1|N -3.1482 -0.1428 0.3017|C 2.0415 1.2302 0.2493,0-1|C 2.3324 -1.131 0.0591,0-1|C -0.7328 0.2583 -0.5538,1-2|C -2.0665 0.0353 -0.0789,2-3,5-1|H 1.4166 2.0905 -0.0145,3-1|H 3.0133 1.3859 -0.232,3-1|H 2.1803 1.2323 1.3363,3-1|H 1.9227 -2.0623 -0.3482,4-1|H 2.492 -1.2716 1.1341,4-1|H 3.3024 -0.9729 -0.4251,4-1|H -0.565 0.798 -1.5001,5-1',
  '2-(dimethylolamino)acetic acid|C4H9NO4|10171246|3d|18|17|O -0.4602 2.2586 0.292|O -2.5351 -1.4733 0.336|O 2.4472 0.2435 0.808|O 1.948 -1.1425 -0.9218|N -0.7146 -0.0308 -0.4095|C 0.1977 -0.5299 0.6179,4-1|C -0.363 1.3396 -0.7943,0-1,4-1|C -2.1171 -0.1522 0.0036,1-1,4-1|C 1.5971 -0.5129 0.0681,2-1,3-2,5-1|H -0.0188 -1.5708 0.8855,5-1|H 0.1447 0.0587 1.5416,5-1|H -1.045 1.6813 -1.582,6-1|H 0.6429 1.4069 -1.2218,6-1|H -2.7707 0.1852 -0.8086,7-1|H -2.3286 0.4773 0.8755,7-1|H -0.2338 3.1372 -0.0578,0-1|H -2.2601 -2.0453 -0.4006,1-1|H 3.3588 0.2298 0.4457,2-1',
  '2-(dimethylolamino)ethanol|C4H11NO3|357051|3d|19|18|O -0.5012 2.1229 0.6945|O -2.0148 -1.8336 0.1565|O 2.9639 -0.691 0.3241|N -0.5726 0.0257 -0.4866|C 0.5721 -0.5153 0.2441,3-1|C -0.4844 1.4862 -0.5816,0-1,3-1|C -1.8457 -0.4203 0.0902,1-1,3-1|C 1.8827 -0.1746 -0.4412,2-1,4-1|H 0.5042 -1.6095 0.2996,4-1|H 0.5927 -0.1707 1.2866,4-1|H -1.3527 1.8564 -1.1406,5-1|H 0.3837 1.83 -1.1504,5-1|H -2.6774 -0.0364 -0.5111,6-1|H -1.975 -0.0362 1.1086,6-1|H 2.0679 0.899 -0.5071,7-1|H 1.936 -0.5975 -1.4499,7-1|H -0.4735 3.0816 0.5343,0-1|H -1.8093 -2.1799 -0.7285,1-1|H 2.8569 -1.6565 0.3691,2-1',
  '2-(diphosphanyl)propane-1,2-diol|C3H10O2P2|22956518|3d|17|16|P 0.9857 0.3575 1.2002|P 2.7508 0.5424 -0.2361,0-1|O 0.3216 -1.4376 -0.8849|O -1.6097 1.5476 -0.0468|C -0.2298 -0.4641 0.0114,0-1,2-1|C -0.8884 0.6257 -0.8605,3-1,4-1|C -1.3302 -1.1715 0.8167,4-1|H -1.5879 0.174 -1.5743,5-1|H -0.1486 1.1782 -1.4508,5-1|H -0.9127 -2.0068 1.3929,6-1|H -2.0802 -1.6107 0.148,6-1|H -1.8434 -0.5056 1.5193,6-1|H 1.4013 -0.8179 1.8696,0-1|H 0.8418 -2.0548 -0.3428,2-1|H 2.9378 -0.8346 -0.5023,1-1|H 3.7835 0.6286 0.7272,1-1|H -2.0113 2.2005 -0.6451,3-1',
  '2-(ethoxyamino)ethanol|C4H11NO2|19736124|3d|18|17|O -0.9302 0.1337 0.3844|O 3.0844 -0.7929 0.1023|N -0.0355 1.1371 -0.1758,0-1|C 1.2848 0.7685 0.313,2-1|C 1.7889 -0.4804 -0.3924,1-1,3-1|C -2.119 0.1343 -0.3941,0-1|C -3.0736 -0.9003 0.1626,5-1|H 1.2852 0.6243 1.4009,3-1|H 1.9814 1.5933 0.1221,3-1|H 1.8614 -0.3198 -1.4734,4-1|H 1.1388 -1.3414 -0.206,4-1|H -0.3444 1.9664 0.332,2-1|H -2.589 1.1242 -0.3569,5-1|H -1.8805 -0.1092 -1.4362,5-1|H -2.617 -1.8954 0.1444,6-1|H -3.3144 -0.68 1.2079,6-1|H -4.0017 -0.9273 -0.4153,6-1|H 3.3846 -1.5898 -0.3672,1-1',
  '2-(ethylamino)-2-keto-acetic acid|C4H7NO3|12583007|3d|15|14|O 0.2702 1.3798 -7.0E-4|O -2.28 0.9735 0.0010|O -1.9501 -1.2885 5.0E-4|N 0.7444 -0.908 -7.0E-4|C 2.1871 -0.8333 4.0E-4,3-1|C 2.6349 0.6157 0.0010,4-1|C -0.0671 0.2061 -0.0012,0-2,3-1|C -1.5395 -0.1453 -3.0E-4,1-1,2-2,6-1|H 2.5494 -1.3592 0.8887,4-1|H 2.5507 -1.3588 -0.8877,4-1|H 0.3199 -1.8309 -5.0E-4,3-1|H 2.3454 1.1549 -0.907,5-1|H 2.3439 1.1546 0.9087,5-1|H 3.7326 0.628 0.0018,5-1|H -3.2421 0.7819 0.0021,1-1',
  '2-(ethylamino)acetaldehyde|C4H9NO|20548464|3d|15|14|O -2.2246 -0.9323 0.0023|N 0.3786 -0.1204 -0.0054|C 1.7124 0.4647 0.0044,1-1|C -0.645 0.916 -9.0E-4,1-1|C 2.7868 -0.6031 -4.0E-4,2-1|C -2.0081 0.2752 0,0-2,3-1|H 1.8516 1.1091 -0.8718,2-1|H 1.8426 1.0856 0.8985,2-1|H 0.2713 -0.7048 -0.8345,1-1|H -0.5744 1.5383 0.8973,3-1|H -0.5753 1.5517 -0.8897,3-1|H 2.7026 -1.2532 0.8771,4-1|H 2.7206 -1.2288 -0.8968,4-1|H 3.7798 -0.1424 0.0159,4-1|H -2.852 0.9871 1.0E-4,5-1',
  '2-(ethylamino)acetamide|C4H10N2O|4073365|3d|17|16|O -1.6475 -1.3136 -0.1156|N 0.8221 -0.1631 0.0792|N -2.6488 0.7142 0.2886|C 2.0871 0.5222 -0.1508,1-1|C -0.3038 0.6853 -0.2829,1-1|C 3.2674 -0.3554 0.2113,3-1|C -1.5766 -0.0895 -0.03,0-2,2-1,4-1|H 2.174 0.8037 -1.2069,3-1|H 2.1353 1.4421 0.4442,3-1|H -0.3039 1.6068 0.3103,4-1|H -0.2803 0.9459 -1.3469,4-1|H 0.754 -0.4239 1.0631,1-1|H 3.2447 -0.634 1.2703,5-1|H 3.2743 -1.2749 -0.3838,5-1|H 4.2066 0.1747 0.023,5-1|H -3.5617 0.3138 0.4775,2-1|H -2.5754 1.725 0.3432,2-1',
  '2-(ethylamino)acetic acid|C4H9NO2|316542|3d|16|15|O -2.6901 0.7183 0.0076|O -1.6687 -1.3077 -0.0011|N 0.8488 -0.1942 -0.0181|C 2.1022 0.5633 -0.0077,2-1|C -0.2962 0.6698 2.0E-4,2-1|C 3.3046 -0.365 0.0165,3-1|C -1.6008 -0.0846 0.0026,0-1,1-2,4-1|H 2.1644 1.2048 -0.8946,3-1|H 2.1427 1.2086 0.8777,3-1|H 0.8242 -0.7922 -0.8437,2-1|H -0.2994 1.3206 -0.8821,4-1|H -0.2873 1.292 0.9026,4-1|H 3.2916 -1.0051 0.9051,5-1|H 3.3253 -1.0088 -0.8693,5-1|H 4.2318 0.2168 0.0326,5-1|H -3.5254 0.204 0.0083,0-1',
  '2-(ethylamino)acetonitrile|C4H8N2|90498|3d|14|13|N 0.5395 -0.2233 0.0079|N -2.8939 -0.4798 -0.0019|C 1.8233 0.4647 -0.0014,0-1|C 2.9561 -0.5437 -0.0032,2-1|C -0.5621 0.7296 -3.0E-4,0-1|C -1.8628 0.0525 -0.0012,1-3,4-1|H 1.9114 1.094 -0.8946,2-1|H 1.9215 1.111 0.8787,2-1|H 0.478 -0.8127 0.8384,0-1|H 2.9286 -1.1752 0.8913,3-1|H 2.9073 -1.1941 -0.8832,3-1|H 3.9215 -0.0276 -0.0201,3-1|H -0.4994 1.3663 -0.8907,4-1|H -0.5033 1.3846 0.8773,4-1',
  '2-(ethylamino)ethane-1,1,1-triol|C4H11NO3|18786260|3d|19|18|O -1.4811 0.8032 1.1905|O -2.4531 -0.9477 -0.0166|O -1.493 0.8773 -1.1501|N 1.0717 0.1738 0.0196|C -0.0719 -0.734 -0.0186,3-1|C -1.4133 0.0277 -0.0074,0-1,1-1,2-1,4-1|C 2.3225 -0.5684 -0.0284,3-1|C 3.5183 0.368 0.011,6-1|H -0.0387 -1.4136 0.8428,4-1|H -0.0274 -1.3489 -0.9266,4-1|H 1.0332 0.7387 0.8676,3-1|H 2.3898 -1.261 0.819,6-1|H 2.3756 -1.1604 -0.9496,6-1|H 3.5062 1.0602 -0.8376,7-1|H 3.5296 0.9574 0.934,7-1|H 4.4497 -0.2054 -0.0344,7-1|H -2.3409 1.2564 1.1786,0-1|H -3.2927 -0.4583 7.0E-4,1-1|H -2.3533 1.3268 -1.102,2-1',
  '2-(ethylamino)ethane-1,1,2-triol|C4H11NO3|20227332|3d|19|18|O -0.5368 1.34 -0.8757|O -2.6109 0.3457 0.675|O -1.6786 -1.2749 -0.7323|N 0.9535 -0.3447 -0.0057|C -0.2481 0.465 0.2165,0-1,3-1|C -1.4627 -0.4555 0.4109,1-1,2-1,4-1|C 2.1778 0.3935 0.2748,3-1|C 3.4057 -0.4691 0.0366,6-1|H -0.1503 1.0869 1.1152,4-1|H -1.2919 -1.1051 1.2787,5-1|H 0.9262 -1.1702 0.5929,3-1|H 2.2478 1.2772 -0.3688,6-1|H 2.1862 0.7363 1.3161,6-1|H 3.4038 -1.3497 0.6878,7-1|H 3.4524 -0.8114 -1.0027,7-1|H 4.3159 0.1023 0.2451,7-1|H 0.2365 1.9156 -0.9959,0-1|H -3.2283 -0.201 1.19,1-1|H -2.1505 -2.0693 -0.4298,2-1',
  '2-(ethylamino)ethane-1,1-diol|C4H11NO2|20133397|3d|18|17|O -2.6826 0.7614 0.018|O -1.6942 -1.3431 0.2463|N 0.8743 -0.1599 -0.2022|C -0.3088 0.6144 0.1556,2-1|C 2.0865 0.5024 0.2578,2-1|C -1.5805 -0.059 -0.3528,0-1,1-1,3-1|C 3.3053 -0.3161 -0.1226,4-1|H -0.3685 0.71 1.2475,3-1|H -0.2514 1.6308 -0.254,3-1|H 0.9112 -0.2837 -1.2137,2-1|H 2.1742 1.5004 -0.1872,4-1|H 2.0664 0.6187 1.3475,4-1|H -1.5546 -0.1611 -1.4443,5-1|H 3.2678 -1.3154 0.3245,6-1|H 3.3853 -0.4298 -1.2091,6-1|H 4.2169 0.1763 0.2313,6-1|H -3.409 0.5565 -0.5949,0-1|H -2.2633 -1.8782 -0.3324,1-1',
  '2-(ethylamino)ethanol|C4H11NO|8072|3d|17|16|O 3.0125 0.2315 -0.0112|N -0.6187 -0.3607 0.0104|C 0.6261 0.393 0.0197,1-1|C -1.7699 0.5323 -0.0093,1-1|C 1.822 -0.5456 -0.0038,0-1,2-1|C -3.072 -0.2504 -0.0059,3-1|H 0.688 1.0274 0.9128,2-1|H 0.6837 1.0652 -0.846,2-1|H -1.7548 1.1859 0.8707,3-1|H -1.744 1.1699 -0.9009,3-1|H -0.6462 -0.9746 -0.8032,1-1|H 1.8149 -1.1731 -0.9014,4-1|H 1.8341 -1.1912 0.8808,4-1|H -3.1496 -0.894 -0.8886,5-1|H -3.1517 -0.8809 0.8861,5-1|H -3.9256 0.435 -0.0122,5-1|H 3.7593 -0.3911 -0.0256,0-1',
  '2-(ethylamino)guanidine|C3H10N4|10197640|3d|17|16|N -0.7827 0.1277 0.0978|N 0.3179 -0.6517 0.0298,0-1|N 2.6467 -0.6779 -0.0545|N 1.6335 1.3667 -0.0017|C -2.053 -0.5715 1.0E-4,0-1|C -3.214 0.4061 -0.0682,4-1|C 1.4517 5.0E-4 -0.0034,1-2,2-1,3-1|H -2.066 -1.1959 -0.9008,4-1|H -2.1836 -1.2337 0.8635,4-1|H -3.2591 1.0305 0.8305,5-1|H -3.1257 1.0645 -0.9389,5-1|H -4.1612 -0.1367 -0.1498,5-1|H -0.7529 0.7232 0.9246,0-1|H 2.6736 -1.6917 -0.0645,2-1|H 3.5339 -0.1873 -0.0819,2-1|H 0.844 2.0026 0.024,3-1|H 2.5607 1.7765 -0.0302,3-1',
  '2-(ethylaminooxy)-2-keto-acetic acid|C4H7NO4|21278293|3d|16|15|O 0.3281 -0.3978 0.1098|O -0.7347 1.6662 -0.0103|O -3.0511 0.4444 -0.1008|O -2.0014 -1.5847 0.0163|N 1.5663 0.3664 0.1548,0-1|C 2.6141 -0.612 -0.0965,4-1|C 3.9872 0.038 -0.0818,5-1|C -0.7197 0.4505 0.0267,0-1,1-2|C -1.9888 -0.3709 -0.0183,2-1,3-2,7-1|H 2.5825 -1.4077 0.6572,5-1|H 2.458 -1.0768 -1.077,5-1|H 4.0641 0.817 -0.8478,6-1|H 4.1989 0.4925 0.8919,6-1|H 4.7619 -0.7094 -0.2813,6-1|H 1.6004 0.6312 1.1399,4-1|H -2.85 1.4047 -0.1178,2-1',
  '2-(ethylaminooxy)acetamide|C4H10N2O2|19909260|3d|18|17|O -0.2753 -0.2586 -0.1131|O 2.1999 -1.2925 -0.0139|N -1.5188 0.4986 -0.1528,0-1|N 3.1888 0.7823 0.1019|C -2.5596 -0.4878 0.0954,2-1|C 0.7936 0.6735 -0.0236,0-1|C -3.937 0.1533 0.0857,4-1|C 2.1084 -0.0688 0.0204,1-2,3-1,5-1|H -2.524 -1.2798 -0.662,4-1|H -2.399 -0.9562 1.0735,4-1|H 0.7935 1.3327 -0.9,5-1|H 0.6963 1.2691 0.8919,5-1|H -1.5559 0.7663 -1.1368,2-1|H -4.0178 0.9282 0.8555,6-1|H -4.153 0.6111 -0.8854,6-1|H -4.7064 -0.6 0.2828,6-1|H 3.0839 1.7916 0.1285,3-1|H 4.1362 0.421 0.1386,3-1',
  '2-(ethylaminooxy)acetic acid|C4H9NO3|12045029|3d|17|16|O -0.4216 0.0179 -0.1571|O 3.1024 0.5211 0.2429|O 1.9238 -1.3583 -0.2734|N -1.541 0.9401 -0.0237,0-1|C -2.6997 0.1811 -0.4697,3-1|C -3.0906 -0.8744 0.5507,4-1|C 0.7681 0.7411 0.1271,0-1|C 1.9587 -0.1686 0.0031,1-1,2-2,6-1|H -3.5395 0.8728 -0.5981,4-1|H -2.5161 -0.2829 -1.4461,4-1|H -1.3254 1.625 -0.7493,3-1|H -2.3049 -1.6264 0.6781,5-1|H -3.2957 -0.4238 1.5278,5-1|H -3.9979 -1.3931 0.2246,5-1|H 0.8877 1.5596 -0.592,6-1|H 0.7306 1.1249 1.1528,6-1|H 3.8966 -0.0496 0.168,1-1',
  '2-(ethylaminooxy)ethanol|C4H11NO2|18004304|3d|18|17|O -5.0E-4 -0.4577 0.1729|O 3.5279 0.3419 -0.1587|N -1.1729 0.4051 0.2192,0-1|C 1.1428 0.3763 0.0432,0-1|C -2.2832 -0.4663 -0.1354,2-1|C 2.3852 -0.4918 -0.0083,1-1,3-1|C -3.5992 0.2926 -0.1329,4-1|H 1.0716 0.9775 -0.8722,3-1|H 1.2088 1.0681 0.8925,3-1|H -2.1216 -0.882 -1.1369,4-1|H -2.349 -1.3064 0.5661,4-1|H 2.336 -1.1899 -0.8505,5-1|H 2.486 -1.0795 0.9101,5-1|H -1.2257 0.6109 1.2171,2-1|H -3.8169 0.7031 0.8589,6-1|H -3.5796 1.1204 -0.8497,6-1|H -4.4215 -0.3748 -0.4102,6-1|H 4.3044 -0.2427 -0.1879,1-1',
  '2-(ethylammonio)acetate|C4H9NO2|6992079|3d|16|15|O 2.6397 0.7374 0.2775|O 1.6836 -1.3027 -0.1025|N -0.8549 -0.1999 0.0605|C -2.1502 0.4928 -0.1708,2-1|C 0.3421 0.6118 -0.2849,2-1|C -3.3492 -0.2976 0.2282,3-1|C 1.689 -0.0418 -0.0080,0-1,1-2,4-1|H -0.8363 -1.0771 -0.478,2-1|H -0.7947 -0.4778 1.0499,2-1|H -2.1144 1.4297 0.396,3-1|H -2.1919 0.7346 -1.2383,3-1|H 0.2767 0.842 -1.3538,4-1|H 0.2666 1.5442 0.2858,4-1|H -4.2669 0.2659 0.0326,5-1|H -3.4062 -1.2382 -0.3295,5-1|H -3.3252 -0.542 1.2953,5-1',
  '2-(ethylideneamino)acetaldehyde|C4H7NO|23556262|3d|13|12|O 2.1585 -0.9475 9.0E-4|N -0.3981 -0.0966 -0.0090|C 0.6336 0.9364 -0.0016,1-1|C -1.5942 0.3781 0.0040,1-2|C -2.7785 -0.5363 0.0020,3-1|C 1.9787 0.2659 0.0038,0-2,2-1|H 0.5675 1.5608 0.8958,2-1|H 0.5755 1.5634 -0.8977,2-1|H -1.8022 1.4627 0.018,3-1|H -3.3886 -0.3222 -0.8792,4-1|H -2.4663 -1.5834 -0.0126,4-1|H -3.3759 -0.3428 0.8965,4-1|H 2.841 0.9548 0.0098,5-1',
  '2-(ethylideneamino)acetic acid|C4H7NO2|22967219|3d|14|13|O -2.6455 0.6938 -0.013|O -1.5952 -1.3247 0.0023|N 0.8484 -0.1598 0.0068|C -0.3029 0.7378 0.0135,2-1|C 1.9768 0.459 3.0E-4,2-2|C -1.5465 -0.1038 1.0E-4,0-1,1-2,3-1|C 3.2649 -0.3022 -0.01,4-1|H -0.3043 1.3713 -0.8805,3-1|H -0.3097 1.3505 0.9218,3-1|H 2.0495 1.561 0.0010,4-1|H 3.8457 -0.0259 0.8737,6-1|H 3.0843 -1.3798 -0.0092,6-1|H 3.832 -0.0248 -0.9022,6-1|H -3.4761 0.1717 -0.021,0-1',
  '2-(ethylideneamino)acetonitrile|C4H6N2|548839|3d|12|11|N -0.5287 -0.1764 0.0044|N 2.8019 -0.5373 -0.0020|C 0.5508 0.8064 0.0016,0-1|C -1.7009 0.3546 -0.0042,0-2|C -2.9273 -0.5026 1.0E-4,3-1|C 1.8042 0.0554 1.0E-4,1-3,2-1|H 0.4993 1.4437 0.8918,2-1|H 0.4969 1.4426 -0.8894,2-1|H -1.8578 1.4477 -0.0135,3-1|H -3.5223 -0.2637 0.8853,4-1|H -3.5193 -0.2768 -0.8906,4-1|H -2.6652 -1.5633 0.0084,4-1',
  '2-(ethylideneamino)ethanol|C4H9NO|15388593|3d|15|14|O -2.2188 -0.9542 0.2082|N 0.4265 -0.0588 -0.1874|C -0.6421 0.8535 0.2088,1-1|C -1.9633 0.3366 -0.3301,0-1,2-1|C 1.5913 0.318 0.2095,1-2|C 2.8064 -0.4951 -0.1089,4-1|H -0.6949 0.9038 1.3035,2-1|H -0.4601 1.8608 -0.1839,2-1|H -1.9354 0.2554 -1.4216,3-1|H -2.7814 1.004 -0.0426,3-1|H 1.7501 1.2426 0.7922,4-1|H 3.5035 0.1211 -0.6823,5-1|H 3.2884 -0.7909 0.8263,5-1|H 2.5432 -1.3856 -0.6848,5-1|H -3.0707 -1.2508 -0.1548,0-1',
  '2-(ethylideneamino)ethylamine|C4H10N2|5257626|3d|16|15|N -0.6492 -0.3265 0.0086|N 3.0346 0.1954 -0.0165|C 0.6003 0.4374 0.0174,0-1|C 1.7727 -0.5331 0.0043,1-1,2-1|C -1.6961 0.4186 -0.0032,0-2|C -3.0623 -0.1918 -0.0106,4-1|H 0.6495 1.0679 0.9146,2-1|H 0.6497 1.0893 -0.8646,2-1|H 1.7367 -1.1825 0.8863,3-1|H 1.7154 -1.1807 -0.8777,3-1|H 3.8081 -0.4668 0.026,1-1|H 3.11 0.7765 0.8174,1-1|H -1.6439 1.5217 -0.0068,4-1|H -3.6073 0.1514 0.8725,5-1|H -3.5951 0.1455 -0.9034,5-1|H -3.0056 -1.283 -0.0066,5-1',
  '2-(ethylideneamino)guanidine|C3H8N4|249251|3d|15|14|N -0.2932 0.6717 1.0E-4|N -2.6899 0.6106 -2.0E-4|N -1.4884 -1.3334 1.0E-4|N 0.7922 -0.1989 2.0E-4,0-1|C -1.4375 0.0395 -1.0E-4,0-2,1-1,2-1|C 3.2157 -0.2516 -4.0E-4|C 1.901 0.4621 3.0E-4,3-2,5-1|H 3.0743 -1.335 1.0E-4,5-1|H 3.78 0.0462 0.887,5-1|H 3.7786 0.0455 -0.8889,5-1|H 1.933 1.5665 2.0E-4,6-1|H -3.5305 0.0435 7.0E-4,1-1|H -2.8062 1.6181 1.0E-4,1-1|H -2.3725 -1.8302 -0.0010,2-1|H -0.6413 -1.891 -1.0E-4,2-1',
  '2-(glycoloylamino)acetamide|C4H8N2O3|17988585|3d|17|16|O 3.4661 0.4064 0.2711|O 1.142 -0.5562 1.2293|O -1.6979 1.3986 0.0631|N 0.1082 -0.3993 -0.8485|N -3.3272 -0.196 0.3615|C -1.1861 -0.91 -0.4588,3-1|C 1.1668 -0.2661 0.0363,1-2,3-1|C 2.3981 0.2921 -0.645,0-1,6-1|C -2.0699 0.2305 -0.0090,2-2,4-1,5-1|H -1.632 -1.401 -1.3287,5-1|H -1.0731 -1.631 0.3569,5-1|H 0.2312 -0.1118 -1.8151,3-1|H 2.6962 -0.3775 -1.4578,7-1|H 2.1681 1.2827 -1.0496,7-1|H -3.6077 -1.1699 0.3067,4-1|H -4.0227 0.461 0.6992,4-1|H 4.2254 0.7693 -0.216,0-1',
  '2-(glycoloylamino)acetic acid|C4H7NO4|10219453|3d|16|15|O 3.4526 0.3697 0.3342|O 1.1374 -0.7515 1.1275|O -1.6135 1.3778 0.1937|O -3.2808 -0.1494 0.3823|N 0.0974 -0.2683 -0.8962|C -1.1925 -0.8445 -0.5923,4-1|C 1.1573 -0.2723 -0.0030,1-2,4-1|C 2.383 0.3975 -0.5868,0-1,6-1|C -2.1409 0.1409 0.0405,2-1,3-2,5-1|H -1.0575 -1.6869 0.0925,5-1|H -1.6241 -1.1889 -1.5361,5-1|H 0.2155 0.174 -1.8031,4-1|H 2.69 -0.1359 -1.4915,7-1|H 2.1556 1.4366 -0.844,7-1|H 3.1985 0.9206 1.0943,0-1|H -2.2497 1.9999 0.6067,2-1',
  '2-(glycylamino)acetic acid|C4H8N2O3|11163|3d|17|16|O 1.1192 -0.9807 0.935|O -1.698 1.232 0.5903|O -3.2962 -0.3376 0.2304|N 0.1194 0.0665 -0.8809|N 3.5584 0.017 0.1638|C -1.1505 -0.6217 -0.8231,3-1|C 1.1558 -0.1725 0.0097,0-2,3-1|C 2.354 0.7121 -0.2674,4-1,6-1|C -2.162 0.085 0.0422,1-1,2-2,5-1|H -0.9953 -1.629 -0.4254,5-1|H -1.5383 -0.6729 -1.8442,5-1|H 0.2322 0.7805 -1.5946,3-1|H 2.235 1.6486 0.2858,7-1|H 2.4304 0.9444 -1.3339,7-1|H 3.6446 -0.8687 -0.3332,4-1|H 3.4912 -0.2124 1.1546,4-1|H -2.3743 1.6726 1.1478,1-1',
  '2-(glycylamino)peracetic acid|C4H8N2O4|19931515|3d|18|17|O 1.4379 -0.3494 1.3153|O -1.544 0.9292 -0.2059|O -2.9434 -0.8235 0.3199|O -2.7329 1.6874 0.1483,1-1|N 0.4861 -0.5791 -0.7907|N 3.8148 0.388 0.1425|C -0.7008 -1.2985 -0.3866,4-1|C 1.4635 -0.1617 0.1009,0-2,4-1|C 2.5764 0.5951 -0.5945,5-1,7-1|C -1.8577 -0.3875 -0.0493,1-1,2-2,6-1|H -0.4696 -1.9069 0.4927,6-1|H -0.9926 -1.9381 -1.2241,6-1|H 0.5791 -0.3465 -1.7751,4-1|H 2.3147 1.6574 -0.6222,8-1|H 2.7029 0.2363 -1.6207,8-1|H 3.7279 0.7865 1.0769,5-1|H 4.5675 0.9027 -0.313,5-1|H -2.4426 1.9139 1.0484,3-1',
  '2-(glyoxyloylamino)acetamide|C4H6N2O3|21793725|3d|15|14|O -1.5296 -1.4079 -0.1769|O 1.1558 0.8549 -1.2533|O 3.0114 -0.9987 -0.0596|N 0.1571 0.4456 0.8315|N -3.2904 0.0679 -0.2654|C -1.1783 0.878 0.5406,3-1|C -1.9886 -0.2857 0.0178,0-2,4-1,5-1|C 1.1834 0.4785 -0.0928,1-2,3-1|C 2.4791 -0.0325 0.458,2-2,7-1|H -1.626 1.2521 1.466,5-1|H -1.1584 1.6749 -0.2096,5-1|H 0.345 0.0843 1.7625,3-1|H -3.6439 1.0065 -0.1094,4-1|H -3.9462 -0.6107 -0.638,4-1|H 2.873 0.521 1.3249,8-1',
  '2-(glyoxyloylamino)acetic acid|C4H5NO4|18960539|3d|14|13|O 1.4424 -1.3965 0.1502|O 3.2378 -0.0192 0.316|O -1.1493 0.9161 1.2167|O -2.9908 -1.0047 0.1103|N -0.1561 0.4127 -0.8478|C 1.1863 0.8713 -0.5745,4-1|C 2.0674 -0.2048 0.0058,0-1,1-2,5-1|C -1.1731 0.4853 0.0752,2-2,4-1|C -2.4646 -0.0601 -0.4519,3-2,7-1|H 1.1424 1.7039 0.134,5-1|H 1.6163 1.2026 -1.5238,5-1|H -0.3406 0.0051 -1.76,4-1|H -2.8627 0.4501 -1.3431,8-1|H 2.0363 -2.0794 0.5288,0-1',
  '2-(hydrazinomethylene)malonic acid|C4H6N2O4|23440536|3d|16|15|O 2.3867 -0.4974 0.7211|O 1.4789 1.7247 -0.7103|O 1.3423 -2.1782 -0.3998|O -0.4512 2.1914 0.3995|N -2.2461 -0.04 -0.0574|N -3.3818 -0.8143 0.0414,4-1|C 0.2057 -0.0917 0.0015|C -1.0236 -0.6341 0,4-1,6-2|C 1.3431 -1.0453 0.0561,0-1,2-2,6-1|C 0.3461 1.3849 -0.0522,1-1,3-2,6-1|H -1.1162 -1.718 0.045,7-1|H -2.3199 0.9699 -0.0399,4-1|H -4.1155 -0.3851 -0.5208,5-1|H -3.7126 -0.7832 1.005,5-1|H 3.1474 -1.1138 0.7829,0-1|H 1.5903 2.6974 -0.772,1-1',
  '2-(hydrazinomethylene)malononitrile|C4H4N4|253596|3d|12|11|N -1.9941 -0.0052 -0.0329|N -3.1331 -0.7779 0.0371,0-1|N 2.5701 -1.5452 0.0091|N 0.6831 2.5163 0.0105|C -0.7746 -0.608 -0.0227,0-1|C 0.4518 -0.0604 -0.0063,4-2|C 1.619 -0.8802 0.0022,2-3,5-1|C 0.578 1.3605 0.0030,3-3,5-1|H -0.856 -1.6942 -0.0327,4-1|H -2.0644 1.0026 0.0399,0-1|H -3.8705 -0.3154 -0.493,1-1|H -3.4531 -0.7968 1.0046,1-1',
  '2-(hydroperoxyamino)acetic acid|C2H5NO4|20608082|3d|12|11|O -2.0285 -0.4846 0.232|O 2.6293 -0.7583 -0.0625|O 1.6496 1.2879 0.0603|O -3.2134 0.2497 -0.165,0-1|N -0.8365 0.3043 -0.0167,0-1|C 0.2446 -0.6675 -0.0504,4-1|C 1.5549 0.0685 0.0023,1-1,2-2,5-1|H 0.2022 -1.2438 -0.9797,5-1|H 0.1992 -1.3409 0.8126,5-1|H -0.784 0.8288 0.8563,4-1|H 3.475 -0.2614 -0.0455,1-1|H -3.3556 0.6762 0.6967,3-1',
  '2-(hydroxyamino)-2-keto-N,N-dimethyl-acetamide|C4H8N2O3|22081256|3d|17|16|O -0.6468 1.8306 -0.1918|O 1.2304 0.1506 1.4812|O 2.9388 -0.4961 -0.59|N -1.4789 -0.3625 -0.049|N 1.6118 -0.1046 -0.8099,2-1|C -1.1677 -1.7683 0.1925,3-1|C -2.8735 -0.0615 -0.3362,3-1|C -0.503 0.6279 -0.0070,0-2,3-1|C 0.8888 0.1839 0.3101,1-2,4-1,7-1|H -1.7914 -2.1234 1.0187,5-1|H -0.1244 -1.9564 0.4458,5-1|H -1.4139 -2.3349 -0.7108,5-1|H -3.1781 -0.612 -1.2308,6-1|H -3.0129 1.0089 -0.5085,6-1|H -3.4859 -0.3707 0.5154,6-1|H 1.2711 -0.1308 -1.764,4-1|H 3.3964 0.3453 -0.7572,2-1',
  '2-(hydroxyamino)-2-keto-acetamide|C2H4N2O3|97284|3d|11|10|O 2.5173 0.3376 -0.2188|O 0.5302 -1.3773 0.6427|O -1.8515 -0.6229 -0.7602|N 1.1563 0.6466 -0.34,0-1|N -1.4973 1.2255 0.6115|C 0.2892 -0.2965 0.1293,1-2,3-1|C -1.1442 0.0872 -0.0645,2-2,4-1,5-1|H 0.916 1.4914 -0.8457,3-1|H -0.8351 1.7481 1.1761,4-1|H -2.4443 1.5871 0.5682,4-1|H 2.7285 0.8105 0.604,0-1',
  '2-(hydroxyamino)-2-keto-acetic acid ethyl ester|C4H7NO4|18546031|3d|16|15|O 1.2496 -0.3004 -4.0E-4|O 0.1631 1.7416 0.0011|O -1.0079 -1.5243 0.0023|O -3.4281 -0.2395 -0.0042|N -2.2149 0.4608 2.0E-4,3-1|C 2.5254 0.3473 -7.0E-4,0-1|C 3.613 -0.7057 -0.0018,5-1|C 0.1833 0.5254 5.0E-4,0-1,1-2|C -1.0833 -0.3052 0.0030,2-2,4-1,7-1|H 2.6166 0.9748 -0.8945,5-1|H 2.6174 0.9738 0.8936,5-1|H 3.5241 -1.3523 0.8774,6-1|H 3.5233 -1.3514 -0.8815,6-1|H 4.6044 -0.2441 -0.0020,6-1|H -2.2625 1.47 0.0805,4-1|H -3.6357 -0.2183 -0.9538,3-1',
  '2-(hydroxyamino)-2-keto-acetic acid|C2H3NO4|15285705|3d|10|9|O -2.0134 0.7721 -0.0040|O 2.5593 -0.2509 -0.0038|O 0.4621 1.515 0.0020|O -1.385 -1.4257 8.0E-4|N 1.2258 -0.6799 0.0011,1-1|C 0.2814 0.3073 0.0035,2-2,4-1|C -1.1303 -0.2379 4.0E-4,0-1,3-2,5-1|H 1.0592 -1.676 -0.0831,4-1|H -2.9413 0.4538 -0.0066,0-1|H 2.7628 -0.3102 0.9451,1-1',
  '2-(hydroxyamino)-2-methyl-propan-1-ol|C4H11NO2|356044|3d|18|17|O 2.139 0.8055 0.0356|O -1.9682 0.9219 -0.0075|N -1.3574 -0.2354 -0.6264,1-1|C -0.0313 -0.343 -0.0045,2-1|C 0.8223 0.8374 -0.5023,0-1,3-1|C 0.5826 -1.6877 -0.4176,3-1|C -0.1871 -0.2987 1.5227,3-1|H 0.3867 1.8087 -0.2407,4-1|H 0.9191 0.8098 -1.594,4-1|H 1.5742 -1.8267 0.0276,5-1|H 0.6963 -1.7558 -1.5059,5-1|H -0.0422 -2.529 -0.0947,5-1|H -0.9275 -1.0285 1.8725,6-1|H 0.7583 -0.5494 2.0187,6-1|H -0.4842 0.6892 1.8925,6-1|H -1.9675 -0.9785 -0.2876,2-1|H 2.0751 0.9963 0.9864,0-1|H -2.2632 1.3939 -0.8044,1-1',
  '2-(hydroxyamino)-2-methyl-propionaldoxime|C4H10N2O2|378665|3d|18|17|O -2.5661 0.7714 0.0825|O 3.1038 0.2975 0.2818|N -1.247 0.7997 0.6808,0-1|N 1.9018 0.179 -0.4203,1-1|C -0.4913 -0.2481 -0.0082,2-1|C -0.6854 -0.1209 -1.5207,4-1|C -0.9688 -1.6171 0.4801,4-1|C 0.953 -0.0617 0.4241,3-2,4-1|H -1.7042 -0.3608 -1.8454,5-1|H -0.442 0.8875 -1.8771,5-1|H -0.0209 -0.8121 -2.0538,5-1|H -0.3667 -2.4181 0.0348,6-1|H -0.8707 -1.7138 1.5683,6-1|H -2.0162 -1.8075 0.2201,6-1|H 1.1629 -0.1447 1.5079,7-1|H -0.929 1.7195 0.3764,2-1|H -3.1077 0.7404 0.8891,0-1|H 3.7335 0.4738 -0.4375,1-1',
  '2-(hydroxyamino)-2-methyl-propionamide|C4H10N2O2|523203|3d|18|17|O -1.3642 1.5903 -0.2717|O 1.559 0.5779 1.122|N -1.1623 0.3033 -0.9027,0-1|N 1.6719 0.1691 -1.1236|C -0.3743 -0.4735 0.0635,2-1|C -0.3182 -1.9247 -0.4243,4-1|C -1.0449 -0.3845 1.4386,4-1|C 1.033 0.1421 0.0981,1-2,3-1,4-1|H 0.3399 -2.5228 0.2169,5-1|H 0.0676 -2.0094 -1.4466,5-1|H -1.3113 -2.389 -0.4092,5-1|H -2.0984 -0.6853 1.3957,6-1|H -0.9923 0.6149 1.8859,6-1|H -0.5468 -1.0596 2.1457,6-1|H -2.1196 -0.0457 -0.9375,2-1|H 1.2316 -0.1594 -1.9766,3-1|H 2.6078 0.5509 -1.2131,3-1|H -1.0888 2.1719 -1.0003,0-1',
  '2-(hydroxyamino)-2-methyl-propionitrile|C4H8N2O|12321101|3d|15|14|O -2.2273 0.5769 0.0263|N -0.8635 0.9793 0.3016,0-1|N 2.5035 0.4664 0.0146|C -0.0478 -0.1983 -0.0094,1-1|C -0.4338 -0.7315 -1.3944,3-1|C -0.3112 -1.2679 1.0568,3-1|C 1.3801 0.175 0.0044,2-3,3-1|H -0.3553 0.047 -2.1638,4-1|H 0.2434 -1.5403 -1.6984,4-1|H -1.4476 -1.1462 -1.4321,4-1|H -0.0749 -0.8991 2.0628,5-1|H 0.3143 -2.1531 0.8863,5-1|H -1.354 -1.6055 1.0617,5-1|H -0.7355 1.6955 -0.4129,1-1|H -2.6488 0.86 0.8552,0-1',
  '2-(hydroxyamino)-2-methylol-propane-1,3-diol|C4H11NO4|17930613|3d|20|19|O 1.0026 -2.2284 0.0223|O -2.2384 -0.9083 -0.1061|O 2.227 1.073 -0.098|O -1.125 2.006 0.1173|N -0.4293 1.0472 0.9478,3-1|C 0.0285 0.0039 0.016,4-1|C 0.5511 -1.1734 0.8638,0-1,5-1|C -1.1524 -0.4195 -0.8843,1-1,5-1|C 1.1359 0.5994 -0.8789,2-1,5-1|H 1.3885 -0.8659 1.5007,6-1|H -0.234 -1.5754 1.5147,6-1|H -0.8407 -1.2289 -1.5552,7-1|H -1.5203 0.3885 -1.5269,7-1|H 0.7675 1.4347 -1.4855,8-1|H 1.5222 -0.1591 -1.5693,8-1|H -1.1994 0.6935 1.5148,4-1|H 1.3195 -2.9409 0.6032,0-1|H -2.9358 -1.1795 -0.7271,1-1|H 2.8905 1.4227 -0.7169,2-1|H -0.6984 2.8241 0.4234,3-1',
  '2-(hydroxyamino)-3-nitroso-acrylaldoxime|C3H5N3O3|120287|3d|14|13|O -1.2351 1.9961 -0.0159|O 3.5846 -0.7731 -0.0062|O -3.078 -1.2993 -0.0024|N 0.0245 1.4611 0.0159,0-1|N 2.5271 0.1403 0.0024,1-1|N -2.2786 -0.3602 0.0039,2-2|C 0.0463 0.096 0.0049,3-1|C 1.4127 -0.5146 -0.0021,4-2,6-1|C -1.0035 -0.7463 -4.0E-4,5-1,6-2|H 1.429 -1.6212 -0.0113,7-1|H 0.835 2.036 -0.1696,3-1|H -0.8094 -1.8183 -0.0092,8-1|H -1.111 2.8315 0.4656,0-1|H 4.3549 -0.1801 -0.0020,1-1',
  '2-(hydroxyamino)-3-nitroso-acrylonitrile|C3H3N3O2|541885|3d|11|10|O -1.8351 -1.9962 -0.0132|O 2.8286 -0.6877 -0.0015|N -1.7515 -0.6229 0.0122,0-1|N 1.8308 0.0381 -0.0017,1-2|N -0.6455 2.5488 -0.0061|C -0.5204 -0.035 0.0059,2-1|C 0.6822 -0.6346 0.0050,3-1,5-2|C -0.5892 1.3895 -6.0E-4,4-3,5-1|H -2.6085 -0.0868 -0.0491,2-1|H 0.7256 -1.7223 0.0103,6-1|H -2.4992 -2.1682 0.6758,0-1',
  '2-(hydroxyamino)-N-methyl-propionamide|C4H10N2O2|14584898|3d|18|17|O -0.542 -0.5557 -1.3442|O 1.7601 -1.5613 0.5445|N 1.9168 -0.285 -0.1248,1-1|N -1.5656 0.1666 0.6086|C 0.8073 0.538 0.3497,2-1|C 1.0079 1.988 -0.0732,4-1|C -0.484 -0.0112 -0.2435,0-2,3-1,4-1|C -2.9006 -0.2794 0.2831,3-1|H 0.7628 0.4979 1.4456,4-1|H 0.1786 2.6121 0.2777,5-1|H 1.0488 2.0862 -1.1643,5-1|H 1.9356 2.3964 0.3418,5-1|H 2.7915 0.0414 0.2842,2-1|H -1.4362 0.6645 1.4843,3-1|H -3.4384 0.5547 -0.1743,7-1|H -3.401 -0.5757 1.2078,7-1|H -2.869 -1.1219 -0.4121,7-1|H 1.8348 -2.1545 -0.2221,1-1',
  '2-(hydroxyamino)acetaldehyde|C2H5NO2|18548299|3d|10|9|O -2.2791 -0.1325 0.0599|O 1.8526 -0.6722 0.0202|N -0.8615 -0.4429 -0.075,0-1|C -0.0904 0.7883 -0.0283,2-1|C 1.3785 0.4592 0.0231,1-2,3-1|H -0.2735 1.392 -0.9221,3-1|H -0.3366 1.3765 0.8615,3-1|H -0.7091 -0.9816 0.7769,2-1|H 2.0463 1.3374 0.0641,4-1|H -2.6213 -0.6235 -0.7062,0-1',
  '2-(hydroxyamino)acetamide|C2H6N2O2|12611658|3d|12|11|O 1.7985 0.1188 -0.8989|O -0.8629 1.291 0.203|N 1.51 -0.0251 0.5158,0-1|N -1.874 -0.6511 -0.4926|C 0.2804 -0.8008 0.5856,2-1|C -0.852 0.0673 0.0872,1-2,3-1,4-1|H 0.3597 -1.7248 0.0023,4-1|H 0.0673 -1.0686 1.6254,4-1|H 2.2963 -0.601 0.8138,2-1|H -2.6945 -0.1834 -0.8633,3-1|H -1.8535 -1.6629 -0.5698,3-1|H 1.9525 1.078 -0.9341,0-1',
  '2-(hydroxyamino)acetic acid ethyl ester|C4H9NO3|416164|3d|17|16|O -1.1446 -0.4424 -0.0216|O 0.0034 1.5569 0.0324|O 3.4922 -0.6746 0.1087|N 2.3917 0.2519 -0.0792,2-1|C -2.3856 0.2687 0.031,0-1|C 1.1879 -0.5678 -0.0725,3-1|C -0.0194 0.3345 -0.0144,0-1,1-2,5-1|C -3.5257 -0.7272 0.0157,4-1|H -2.4266 0.8641 0.95,4-1|H -2.4628 0.9331 -0.8369,4-1|H 1.1384 -1.1633 -0.9897,5-1|H 1.1696 -1.2242 0.8046,5-1|H -4.4918 -0.2164 0.055,7-1|H -3.4875 -1.3426 -0.8892,7-1|H -3.4519 -1.4105 0.8681,7-1|H 2.4507 0.7893 0.7851,3-1|H 4.0667 -0.3906 -0.6224,2-1',
  '2-(hydroxyamino)acetic acid methyl ester|C3H7NO3|10125051|3d|14|13|O -1.5589 -0.765 -0.0104|O 3.0668 -0.3649 0.1059|O -0.6928 1.3719 0.0269|N 1.8502 0.4024 -0.0842,1-1|C 0.7689 -0.5731 -0.0682,3-1|C -0.5495 0.1574 -0.0119,0-1,2-2,4-1|C -2.8848 -0.2286 0.0418,0-1|H 0.7986 -1.176 -0.9815,4-1|H 0.8421 -1.2198 0.8132,4-1|H 1.8379 0.9487 0.7764,3-1|H -3.59 -1.064 0.0375,6-1|H -3.0753 0.3963 -0.8359,6-1|H -3.0254 0.3448 0.9631,6-1|H 3.5957 -0.0106 -0.6288,1-1',
  '2-(hydroxyamino)acetic acid|C2H5NO3|19070|3d|11|10|O -2.0388 0.8714 -0.0379|O 2.6083 0.2401 -0.095|O -1.2097 -1.244 -0.0365|N 1.3387 -0.4405 0.0824,1-1|C 0.3301 0.6069 0.0776,3-1|C -1.0286 -0.0339 0.0093,0-1,2-2,4-1|H 0.4467 1.2581 -0.7955,4-1|H 0.3934 1.196 0.9976,4-1|H 1.2912 -0.9743 -0.7848,3-1|H -2.9163 0.4374 -0.1008,0-1|H 3.1076 -0.1603 0.6368,1-1',
  '2-(hydroxyamino)acetonitrile|C2H4N2O|25251943|3d|9|8|O 1.6119 0.9042 0.2029|N 1.3001 -0.3585 -0.4391,0-1|N -2.0249 0.4814 -0.1272|C 0.1679 -0.8997 0.3022,1-1|C -1.055 -0.1274 0.0611,2-3,3-1|H 0.3918 -0.937 1.3748,3-1|H 0.0063 -1.9337 -0.0216,3-1|H 2.1394 -0.8949 -0.2228,1-1|H 1.6552 1.4765 -0.5818,0-1',
  '2-(hydroxyamino)butyramide|C4H10N2O2|21915600|3d|18|17|O -2.5529 -0.6656 -0.2698|O 1.479 -0.6928 1.1834|N -1.2523 -1.0232 0.2595,0-1|N 1.8382 -0.7812 -1.0838|C -0.3279 -0.0353 -0.2977,2-1|C -0.6139 1.3354 0.3277,4-1|C 0.3606 2.4034 -0.1541,5-1|C 1.0691 -0.5408 0.0348,1-2,3-1,4-1|H -0.4544 0.0233 -1.3862,4-1|H -0.5503 1.2798 1.4221,5-1|H -1.6309 1.665 0.0831,5-1|H 0.3432 2.4858 -1.2455,6-1|H 1.3857 2.186 0.1606,6-1|H 0.0853 3.3774 0.2631,6-1|H -1.1086 -1.9258 -0.1926,2-1|H 1.4937 -0.6429 -2.0282,3-1|H 2.7929 -1.1132 -0.9951,3-1|H -3.0678 -0.6678 0.5547,0-1',
  '2-(hydroxyamino)butyric acid|C4H9NO3|5067771|3d|17|16|O -2.295 -0.672 0.5807|O 0.4643 1.7586 0.8503|O -0.6159 1.383 -1.1088|N -1.2241 -1.1611 -0.2643,0-1|C -0.0105 -0.5237 0.246,3-1|C 1.2346 -1.1846 -0.3535,4-1|C 2.5281 -0.5514 0.1435,5-1|C -0.0815 0.9513 -0.0939,1-1,2-2,4-1|H 0.0177 -0.6296 1.3386,4-1|H 1.2442 -2.2513 -0.0973,5-1|H 1.2133 -1.1173 -1.4487,5-1|H 2.6377 0.4771 -0.2129,6-1|H 3.3875 -1.1197 -0.2271,6-1|H 2.5717 -0.5495 1.2372,6-1|H -1.2243 -2.1511 -0.0212,3-1|H -2.9261 -0.3943 -0.1046,0-1|H 0.3873 2.7066 0.6102,1-1',
  '2-(hydroxyamino)ethanol|C2H7NO2|10219367|3d|12|11|O 2.2388 -0.1585 -0.1745|O -1.834 -0.7481 -0.1945|N -1.3473 0.5421 0.2573,1-1|C -0.0041 0.6648 -0.2892,2-1|C 0.9466 -0.3003 0.4009,0-1,3-1|H 0.3537 1.6905 -0.1417,3-1|H 5.0E-4 0.4995 -1.374,3-1|H 0.6342 -1.3416 0.2716,4-1|H 1.0184 -0.0834 1.472,4-1|H -1.9788 1.1687 -0.2398,2-1|H 2.8267 -0.7803 0.2874,0-1|H -2.1504 -1.1052 0.6527,1-1',
  '2-(hydroxyamino)guanidine|CH6N4O|270351|3d|12|11|O -2.5749 -0.2304 0.0679|N -0.3009 -0.5577 -0.0481|N 2.0945 -0.7919 0.0242|N 1.1336 1.2791 0.0256|N -1.2681 0.3791 -0.0661,0-1,1-1|C 0.9158 -0.0782 -0.0035,1-2,2-1,3-1|H 2.9948 -0.3265 0.0589,2-1|H 2.0929 -1.806 0.0090,2-1|H 2.0731 1.6597 0.0638,3-1|H 0.3695 1.9441 -0.0124,3-1|H -1.2283 0.9505 0.7777,4-1|H -2.9984 0.1225 -0.7327,0-1',
  '2-(hydroxyamino)propan-1-ol|C3H9NO2|12781996|3d|15|14|O 2.0666 -0.8137 -0.1658|O -2.0016 -0.8612 -0.2174|N -1.4005 0.3629 0.2736,1-1|C -0.0389 0.3632 -0.2584,2-1|C 0.7559 -0.7736 0.3851,0-1,3-1|C 0.6184 1.7224 -0.0172,3-1|H -0.0661 0.2119 -1.3459,3-1|H 0.8511 -0.6312 1.4672,4-1|H 0.2987 -1.7536 0.214,4-1|H 1.6214 1.7595 -0.4551,5-1|H 0.7091 1.9383 1.0533,5-1|H 0.0317 2.5269 -0.4749,5-1|H -1.9626 1.0633 -0.2086,2-1|H 1.978 -0.9657 -1.1221,0-1|H -2.3633 -1.2077 0.6157,1-1',
  '2-(hydroxyamino)propane-1,3-diol|C3H9NO3|21430216|3d|16|15|O 2.0624 -1.2391 0.2514|O -2.1586 -1.0547 0.2357|O 0.0657 2.3275 0.3023|N -0.5946 1.236 -0.3843,2-1|C 0.0045 0.0187 0.1663,3-1|C 1.4492 -0.0907 -0.3214,0-1,4-1|C -0.8285 -1.1977 -0.2499,1-1,4-1|H -0.0144 0.0663 1.2637,4-1|H 2.0436 0.7801 -0.0255,5-1|H 1.4938 -0.1857 -1.4123,5-1|H -0.8669 -1.3005 -1.3402,6-1|H -0.4135 -2.1188 0.1719,6-1|H -1.5483 1.3385 -0.0393,3-1|H 2.9732 -1.2754 -0.0874,0-1|H -2.6514 -1.844 -0.0467,1-1|H 0.3118 2.8735 -0.4635,2-1',
  '2-(hydroxyamino)propionic acid methyl ester|C4H9NO3|13918763|3d|17|16|O 1.6485 -0.5913 -0.3451|O -2.9492 0.1457 -0.3963|O 0.8847 1.434 0.446|N -1.6986 0.6966 0.0868,1-1|C -0.684 -0.3014 -0.2468,3-1|C -0.881 -1.5424 0.613,4-1|C 0.6814 0.3117 0.0015,0-1,2-2,4-1|C 2.9982 -0.1529 -0.1591,0-1|H -0.7449 -0.5517 -1.3132,4-1|H -0.786 -1.3091 1.6801,5-1|H -1.8618 -2.002 0.4508,5-1|H -0.1284 -2.3047 0.3828,5-1|H -1.6014 1.507 -0.5241,3-1|H 3.1993 0.7268 -0.7777,7-1|H 3.6643 -0.9614 -0.4717,7-1|H 3.183 0.0658 0.897,7-1|H -3.4943 0.2632 0.3999,1-1',
  '2-(hydroxyamino)propionic acid|C3H7NO3|12543249|3d|14|13|O 2.0326 -0.7024 -0.4448|O -2.5275 0.2705 -0.3175|O 1.4188 1.3206 0.388|N -1.2296 0.7413 0.1238,1-1|C -0.2873 -0.3055 -0.266,3-1|C -0.5228 -1.5499 0.5793,4-1|C 1.1158 0.2253 -0.0629,0-1,2-2,4-1|H -0.4028 -0.5321 -1.3332,4-1|H -1.5321 -1.9527 0.4437,5-1|H 0.1794 -2.3467 0.3099,5-1|H -0.3788 -1.3421 1.6463,5-1|H -1.1107 1.5562 -0.4772,3-1|H 2.9512 -0.3828 -0.3162,0-1|H -3.0334 0.4037 0.5019,1-1',
  '2-(hydroxyamino)succinamide|C4H9N3O3|21260862|3d|19|18|O -2.5906 -1.2217 0.7032|O -1.2878 1.1578 -1.4459|O 1.9785 0.5562 1.1693|N -1.4722 -1.4545 -0.1879,0-1|N -1.2312 1.7728 0.7663|N 3.2194 -0.3484 -0.5409|C -0.4721 -0.4519 0.1818,3-1|C 0.8508 -0.7811 -0.517,6-1|C -1.0406 0.8868 -0.2733,1-2,4-1,6-1|C 2.0459 -0.1159 0.1445,2-2,5-1,7-1|H -0.3314 -0.4675 1.2697,6-1|H 1.0427 -1.8619 -0.4774,7-1|H 0.8278 -0.4881 -1.5739,7-1|H -1.1702 -2.3776 0.1214,3-1|H -1.0177 1.5415 1.731,4-1|H -1.6001 2.7024 0.5948,4-1|H 3.2522 -0.9081 -1.3871,5-1|H 4.0994 0.0369 -0.2144,5-1|H -3.3127 -1.2006 0.0527,0-1',
  '2-(hydroxyamino)succinonitrile|C4H5N3O|18977205|3d|13|12|O -2.7158 -0.5798 0.539|N -1.6541 -0.9914 -0.3569,0-1|N -0.5563 2.2369 -0.2022|N 3.0402 0.0166 0.4046|C -0.4408 -0.3683 0.1749,1-1|C 0.7851 -0.9808 -0.5195,4-1|C -0.5043 1.0891 -0.0382,2-3,4-1|C 2.046 -0.4223 -0.0017,3-3,5-1|H -0.3663 -0.5693 1.2525,4-1|H 0.7932 -2.0681 -0.3717,5-1|H 0.7396 -0.8077 -1.6028,5-1|H -1.634 -1.9956 -0.1822,1-1|H -3.3663 -0.2705 -0.1141,0-1',
  '2-(hydroxycarbamoyl)acrylic acid|C4H5NO4|19077724|3d|14|13|O 1.1422 -1.4638 0.8405|O -1.6971 1.2827 0.5341|O -2.7679 -1.0271 -0.3519|O 2.6371 -0.4216 -0.5195|N -1.3857 -0.8 -0.4008,2-1|C 0.5189 0.6082 -0.0294|C -0.9601 0.4115 0.0783,1-2,4-1,5-1|C 1.5509 -0.4543 0.0381,0-1,3-2,5-1|C 0.9617 1.8644 -0.1892,5-2|H -0.8065 -1.5663 -0.7245,4-1|H 2.0199 2.0957 -0.2652,8-1|H 0.2839 2.7101 -0.2519,8-1|H 1.8162 -2.1731 0.9113,0-1|H -3.0112 -0.802 -1.266,2-1',
  '2-(hydroxycarbamoylamino)acetic acid methyl ester|C4H8N2O4|50906088|2d|18|17|O 7.7331 -0.25|O 6.8671 1.25|O 4.269 -1.25|O 2.5369 -0.25|N 5.135 0.25|N 3.403 0.25,3-1|C 6.001 -0.25,4-1|C 6.8671 0.25,0-1,1-2,6-1|C 4.269 -0.25,2-2,4-1,5-1|C 8.5991 0.25,0-1|H 5.6025 -0.7249,6-1|H 6.3996 -0.7249,6-1|H 5.135 0.87,4-1|H 3.403 0.87,5-1|H 8.9091 -0.2869,9-1|H 9.136 0.56,9-1|H 8.2891 0.7869,9-1|H 2.0 0.06,3-1',
  '2-(hydroxycarbamoylamino)acetic acid|C3H6N2O4|13770962|3d|15|14|O 1.602 -1.3844 0.1355|O -1.1239 0.7013 1.1528|O 3.2543 0.149 0.3918|O -3.4228 -0.4029 0.2826|N -0.1185 0.289 -0.8943|N -2.2956 -0.3322 -0.5472,3-1|C 1.1632 0.8636 -0.5627,4-1|C -1.1771 0.2541 0.0074,1-2,4-1,5-1|C 2.1185 -0.1376 0.034,0-1,2-2,6-1|H 1.0216 1.6797 0.1519,6-1|H 1.5955 1.2466 -1.4913,6-1|H -0.2456 -0.1248 -1.8128,4-1|H -2.317 -0.8673 -1.4071,5-1|H 2.2425 -2.0167 0.5258,0-1|H -3.8986 0.3946 -0.0057,3-1',
  '2-(hydroxymethylene)malonaldehyde|C4H4O3|12908937|3d|11|10|O 2.58 0.0498 0|O -2.1156 -0.8781 -3.0E-4|O -1.1457 1.7368 2.0E-4|C 0.1967 -0.2313 0|C 1.4451 -0.7154 0,0-1,3-2|C -0.933 -1.1971 3.0E-4,1-2,3-1|C -0.0275 1.2353 -3.0E-4,2-2,3-1|H 1.7001 -1.7658 0.0274,4-1|H -0.6399 -2.2613 0,5-1|H 0.8514 1.8915 0.024,6-1|H 2.3893 0.9654 -0.2451,0-1',
  '2-(hydroxymethylene)malononitrile|C4H2N2O|11105312|3d|9|8|O 1.9064 1.497 0|N -2.6971 0.0586 -3.0E-4|N 1.2514 -2.0517 -5.0E-4|C -0.1123 0.1467 6.0E-4|C 0.5483 1.316 -4.0E-4,0-1,3-2|C -1.5372 0.0984 1.0E-4,1-3,3-1|C 0.6405 -1.065 6.0E-4,2-3,3-1|H 0.0397 2.2738 -0.0011,4-1|H 2.067 2.4568 -9.0E-4,0-1',
  '2-(iminomethylene)malononitrile|C4HN3|2795063|3d|8|7|N 0.0069 -2.4739 2.0E-4|N -2.2748 1.2146 1.0E-4|N 2.2688 1.225 2.0E-4|C -2.0E-4 -0.0014 -3.0E-4|C 0.0029 -1.3011 -1.0E-4,0-2,3-2|C -1.2523 0.6655 0,1-3,3-1|C 1.2488 0.6713 -1.0E-4,2-3,3-1|H -0.9461 -2.8544 6.0E-4,0-1',
  '2-(isopropylamino)guanidine|C4H12N4|19841583|3d|20|19|N -0.4657 0.379 0.0537|N 0.5604 -0.4384 0.3733,0-1|N 2.872 -0.7286 0.3105|N 2.039 1.1724 -0.639|C -1.7938 -0.1524 0.3101,0-1|C -2.1451 -1.2198 -0.7225,4-1|C -2.8092 0.9858 0.2887,4-1|C 1.7424 0.0020 0.0254,1-2,2-1,3-1|H -1.8231 -0.602 1.3108,4-1|H -2.1239 -0.8155 -1.741,5-1|H -1.4474 -2.0633 -0.6786,5-1|H -3.1505 -1.6152 -0.5409,5-1|H -3.8176 0.6077 0.4892,6-1|H -2.8281 1.4903 -0.6841,6-1|H -2.5797 1.7353 1.0544,6-1|H -0.3377 1.2797 0.5148,0-1|H 2.8125 -1.6172 0.7957,2-1|H 3.7952 -0.4017 0.047,2-1|H 1.308 1.8144 -0.9253,3-1|H 2.9951 1.4245 -0.8644,3-1',
  '2-(isopropylideneamino)guanidine|C4H10N4|248919|3d|18|17|N 0.4791 0.4894 -2.0E-4|N -0.4893 -0.5085 -0.0013,0-1|N -2.8747 -0.7455 -8.0E-4|N -1.9238 1.3326 0.0020|C 1.6926 0.0291 -0.0012,0-2|C 2.9319 0.8913 -5.0E-4,4-1|C 1.8872 -1.4651 0.0023,4-1|C -1.703 -0.0233 -2.0E-4,1-2,2-1,3-1|H 3.5211 0.6784 0.8952,5-1|H 3.528 0.6704 -0.8898,5-1|H 2.6527 1.9481 -0.0065,5-1|H 2.9561 -1.6998 0.0011,6-1|H 1.4489 -1.9067 0.9021,6-1|H 1.4461 -1.9115 -0.8938,6-1|H -3.7794 -0.2872 -4.0E-4,2-1|H -2.8649 -1.7597 -0.0027,2-1|H -1.1524 1.9911 0.0024,3-1|H -2.8627 1.7159 0.0026,3-1',
  '2-(ketomethylene)malononitrile|C4N2O|138197|3d|7|6|O 4.0E-4 -2.4757 1.0E-4|N 2.2723 1.2193 0|N -2.2727 1.2187 1.0E-4|C 0 -2.0E-4 -1.0E-4|C 2.0E-4 -1.2992 0,0-2,3-2|C 1.2507 0.6687 1.0E-4,1-3,3-1|C -1.2508 0.6684 0,2-3,3-1',
  '2-(methoxyamino)acetamide|C3H8N2O2|19036981|3d|15|14|O 1.4823 0.1381 0.5873|O -1.0859 -1.21 -0.6332|N 0.9271 0.6336 -0.6646,0-1|N -2.2903 0.0927 0.8263|C -0.4116 1.0868 -0.3176,2-1|C -1.2715 -0.132 -0.0728,1-2,3-1,4-1|C 2.6498 -0.6092 0.2745,0-1|H -0.3984 1.7483 0.5557,4-1|H -0.8459 1.6387 -1.1575,4-1|H 1.5101 1.4572 -0.8168,2-1|H 3.068 -0.9979 1.2071,6-1|H 3.401 0.0287 -0.2027,6-1|H 2.4032 -1.4561 -0.3742,6-1|H -2.4355 0.9931 1.2717,3-1|H -2.9401 -0.6465 1.0727,3-1',
  '2-(methoxyamino)acetic acid|C3H7NO3|19438493|3d|14|13|O 2.0394 0.5198 0.1877|O -2.6324 0.7415 -0.0356|O -1.6274 -1.294 0.0583|N 0.8466 -0.2816 -0.0493,0-1|C -0.247 0.6784 -0.06,3-1|C -1.5476 -0.0733 0.0073,1-1,2-2,4-1|C 3.1684 -0.2908 -0.1084,0-1|H -0.2247 1.2612 -0.9859,4-1|H -0.1954 1.3463 0.8069,4-1|H 0.8036 -0.8086 0.8239,3-1|H 4.0705 0.3059 0.0527,6-1|H 3.1483 -0.6131 -1.1547,6-1|H 3.2051 -1.1601 0.5562,6-1|H -3.4719 0.2346 -0.0094,1-1',
  '2-(methoxyamino)ethanol|C3H9NO2|22906998|3d|15|14|O 1.4317 -0.2505 -0.4799|O -2.7527 -0.3816 -0.1172|N 0.7338 0.7861 0.2683,0-1|C -0.6719 0.7969 -0.176,2-1|C -1.4009 -0.4423 0.3186,1-1,3-1|C 2.6599 -0.5085 0.1862,0-1|H -0.7334 0.872 -1.2684,3-1|H -1.1638 1.6924 0.2208,3-1|H -1.3917 -0.4936 1.4125,4-1|H -0.9547 -1.3581 -0.0825,4-1|H 1.1833 1.6219 -0.107,2-1|H 3.1878 -1.2949 -0.3603,5-1|H 2.4785 -0.8586 1.2078,5-1|H 3.2892 0.3874 0.1979,5-1|H -3.1956 -1.1812 0.2146,1-1',
  '2-(methoxyamino)propionaldehyde|C4H9NO2|22937133|3d|16|15|O -1.74 -0.088 0.3987|O 2.1255 1.2219 -0.2566|N -0.4744 0.4536 -0.0739,0-1|C 0.5275 -0.502 0.3851,2-1|C 0.4422 -1.8047 -0.3974,3-1|C 1.9005 0.1128 0.2181,1-2,3-1|C -2.7814 0.6064 -0.2741,0-1|H 0.4054 -0.7011 1.4571,3-1|H 0.5739 -1.6345 -1.4724,4-1|H -0.5186 -2.3076 -0.246,4-1|H 1.2317 -2.4965 -0.0824,4-1|H -0.4051 1.2929 0.5028,2-1|H 2.7374 -0.5117 0.5781,5-1|H -3.7385 0.1984 0.0625,6-1|H -2.7047 0.4619 -1.3567,6-1|H -2.7551 1.6736 -0.0303,6-1',
  '2-(methoxyamino)propionic acid|C4H9NO3|18330768|3d|17|16|O -2.0608 0.2 -0.4447|O 2.5829 0.4359 -0.4109|O 1.636 -1.4729 0.3782|N -0.8793 -0.4733 0.0724,0-1|C 0.2268 0.419 -0.2685,3-1|C 0.1701 1.6649 0.605,4-1|C 1.5222 -0.3331 -0.0495,1-1,2-2,4-1|C -3.1979 -0.4405 0.1179,0-1|H 0.1788 0.6858 -1.3318,4-1|H 0.2543 1.4122 1.6685,5-1|H 0.9951 2.3467 0.3705,5-1|H -0.7606 2.2237 0.4603,5-1|H -0.8407 -1.2827 -0.5485,3-1|H -4.0939 0.0657 -0.2518,7-1|H -3.1827 -0.3642 1.2101,7-1|H -3.2419 -1.4905 -0.1892,7-1|H 3.4349 -0.033 -0.2822,1-1',
  '2-(methoxymethoxy)acetaldehyde|C4H8O3|10931385|3d|15|14|O 0.0762 0.475 -0.5271|O -2.0904 0.0927 0.4204|O 2.6453 -0.4189 -0.5869|C -1.2606 0.9486 -0.3647,0-1,1-1|C 0.7384 0.2958 0.7179,0-1|C -2.2529 -1.1895 -0.171,1-1|C 2.144 -0.2037 0.5115,2-2,4-1|H -1.7037 1.078 -1.3582,3-1|H -1.2373 1.9339 0.1135,3-1|H 0.2176 -0.4429 1.335,4-1|H 0.7956 1.2496 1.2523,4-1|H -2.7018 -1.0986 -1.1648,5-1|H -2.9263 -1.7746 0.4614,5-1|H -1.2975 -1.7175 -0.2373,5-1|H 2.723 -0.3705 1.4359,6-1',
  '2-(methoxymethoxy)acetamide|C4H9NO3|21651122|3d|17|16|O -0.3652 -0.7186 0.36|O -2.3483 0.6063 0.1358|O 2.1391 -1.0961 -0.5301|N 2.7581 1.0703 -0.0617|C 0.5065 0.4017 0.4363,0-1|C -1.6702 -0.4223 0.8567,0-1,1-1|C 1.8653 0.0217 -0.103,2-2,3-1,4-1|C -2.8852 0.137 -1.094,1-1|H 0.1152 1.2299 -0.1648,4-1|H 0.6165 0.7189 1.4794,4-1|H -1.5864 -0.101 1.901,5-1|H -2.2617 -1.3448 0.8517,5-1|H -3.3642 0.9776 -1.6031,7-1|H -3.6384 -0.6356 -0.9124,7-1|H -2.0905 -0.254 -1.7364,7-1|H 2.5044 1.9853 0.2972,3-1|H 3.7105 0.9582 -0.393,3-1',
  '2-(methoxymethoxy)acetamidine|C4H10N2O2|10534653|3d|18|17|O -0.3237 0.5792 -0.5702|O -2.407 0.0826 0.5026|N 2.7602 0.7863 -0.0405|N 1.9954 -1.4361 -0.1413|C 0.4366 0.2748 0.5917,0-1|C -1.6425 1.0227 -0.2518,0-1,1-1|C 1.799 -0.1781 0.1156,2-1,3-2,4-1|C -2.6179 -1.1314 -0.206,1-1|H -0.0313 -0.525 1.1748,4-1|H 0.5406 1.1673 1.2185,4-1|H -2.1642 1.253 -1.1872,5-1|H -1.5795 1.9522 0.3246,5-1|H -3.1445 -0.9396 -1.1459,7-1|H -3.2392 -1.7847 0.4126,7-1|H -1.6712 -1.6425 -0.4033,7-1|H 3.6913 0.5476 -0.3646,2-1|H 2.5759 1.7645 0.1552,2-1|H 1.142 -1.9775 0.0316,3-1',
  '2-(methoxymethoxy)acetic acid|C4H8O4|11116042|3d|16|15|O -0.3945 0.8261 0.199|O -2.3802 -0.5112 0.2803|O 2.6415 -1.0758 0.2345|O 2.1559 0.9208 -0.7481|C 0.4524 -0.2732 0.5073,0-1|C -1.7077 0.6631 0.7343,0-1,1-1|C 1.8171 -0.0452 -0.081,2-1,3-2,4-1|C -2.5844 -0.5045 -1.1263,1-1|H 0.5514 -0.3616 1.5944,4-1|H 0.0499 -1.1973 0.0805,4-1|H -2.2986 1.5479 0.4732,5-1|H -1.6479 0.6211 1.8273,5-1|H -3.1804 0.3642 -1.4225,7-1|H -3.1342 -1.4102 -1.3961,7-1|H -1.6318 -0.5071 -1.6636,7-1|H 3.5408 -0.9523 -0.1373,2-1',
  '2-(methoxymethoxy)acetonitrile|C4H7NO2|19736216|3d|14|13|O -0.0793 0.3569 -0.5949|O -2.1848 0.061 0.5085|N 3.1577 -0.5447 -0.1254|C -1.363 0.9054 -0.2972,0-1,1-1|C 0.8255 0.4833 0.4943,0-1|C -2.482 -1.1718 -0.1336,1-1|C 2.126 -0.0901 0.1482,2-3,4-1|H -1.875 1.095 -1.2474,3-1|H -1.2593 1.8728 0.2073,3-1|H 0.4159 -0.0322 1.3702,4-1|H 0.9496 1.5432 0.7441,4-1|H -3.1474 -1.7452 0.5175,5-1|H -1.5703 -1.7546 -0.2944,5-1|H -2.9922 -0.9973 -1.0858,5-1',
  '2-(methoxymethoxy)ethanol|C4H10O3|20567|3d|17|16|O 0.0493 0.5896 -0.6261|O -2.0019 0.0305 0.4776|O 2.2862 -1.0588 -0.2953|C 0.792 0.5909 0.586,0-1|C 2.2358 0.2402 0.2821,2-1,3-1|C -1.3254 0.9129 -0.4175,0-1,1-1|C -2.0359 -1.3054 -0.0069,1-1|H 0.7398 1.5813 1.0512,3-1|H 0.3785 -0.1534 1.2749,3-1|H 2.8399 0.2393 1.1935,4-1|H 2.6721 0.9426 -0.435,4-1|H -1.8317 0.9083 -1.3889,5-1|H -1.3991 1.9294 -0.0157,5-1|H -2.5449 -1.3486 -0.9747,6-1|H -2.5971 -1.9138 0.7075,6-1|H -1.0275 -1.7197 -0.0944,6-1|H 1.7301 -1.0456 -1.093,2-1',
  '2-(methoxymethoxy)ethylamine|C4H11NO2|14654469|3d|18|17|O 0.189 -0.8175 -0.4855|O 2.0205 0.2712 0.6093|N -3.1093 0.5976 0.3242|C -0.7829 -0.1638 0.32,0-1|C -2.077 -0.0518 -0.4699,2-1,3-1|C 1.4394 -0.9625 0.1876,0-1,1-1|C 2.3203 1.1267 -0.4857,1-1|H -0.9448 -0.7477 1.2343,3-1|H -0.4341 0.8365 0.6014,3-1|H -1.903 0.5182 -1.3894,4-1|H -2.4134 -1.0475 -0.7809,4-1|H 2.1326 -1.484 -0.4815,5-1|H 1.3013 -1.5946 1.0716,5-1|H -3.2953 0.0486 1.1625,2-1|H -3.9807 0.617 -0.2038,2-1|H 3.0189 0.6389 -1.1725,6-1|H 2.7939 2.0306 -0.0933,6-1|H 1.4112 1.4184 -1.0192,6-1',
  '2-(methoxymethyl)-1-methylol-guanidine|C4H11N3O2|22770275|3d|20|19|O 2.9625 -0.3699 0.427|O -3.6037 -1.1035 0.0157|N -1.7706 0.3717 -0.0703|N 0.5361 -0.0116 0.1615|N -0.3792 2.1677 -0.2382|C -0.4557 0.8052 -0.0374,2-1,3-2,4-1|C -2.1904 -0.9976 0.1065,1-1,2-1|C 1.8896 0.5502 0.1736,0-1,3-1|C 3.0114 -1.4122 -0.5385,0-1|H -2.5082 1.0519 -0.229,2-1|H -1.7487 -1.632 -0.6684,6-1|H -1.8819 -1.364 1.0907,6-1|H 1.9627 1.3043 0.9655,7-1|H 2.1043 1.0488 -0.78,7-1|H 0.5045 2.6643 -0.2465,4-1|H -1.2152 2.7232 -0.3845,4-1|H 3.8883 -2.031 -0.3298,8-1|H 3.1084 -0.9996 -1.5473,8-1|H 2.1208 -2.044 -0.4717,8-1|H -3.8286 -2.0411 0.142,1-1',
  '2-(methoxymethyl)guanidine|C3H9N3O|18962119|3d|16|15|O -1.7326 0.4165 0.2977|N 0.3132 -0.9926 0.077|N 2.4313 -0.1013 -0.6206|N 0.9449 1.1992 0.5164|C -0.9411 -0.6802 0.7718,0-1,1-1|C 1.1944 -0.0424 -0.019,1-2,2-1,3-1|C -2.2102 0.2008 -1.0233,0-1|H -1.5686 -1.5798 0.7526,4-1|H -0.7345 -0.5011 1.8344,4-1|H -2.8339 1.0535 -1.3052,6-1|H -2.8206 -0.7063 -1.0685,6-1|H -1.3793 0.1323 -1.7312,6-1|H 2.7588 -0.954 -1.0614,2-1|H 3.0494 0.7024 -0.6425,2-1|H 0.0819 1.4393 0.9896,3-1|H 1.634 1.9403 0.4428,3-1',
  '2-(methylamino)-2-methylimino-acetic acid|C4H8N2O2|23208827|3d|16|15|O 1.3393 0.8996 1.2054|O 1.508 0.953 -1.0871|N -1.5208 0.6656 -0.0281|N -0.2083 -1.3675 -0.0011|C -0.3637 -0.0866 -0.0271,2-1,3-2|C -2.8659 0.1407 -0.0082,2-1|C 0.948 0.6541 -0.0527,0-1,1-2,4-1|C 1.1635 -1.8589 -0.0012,3-1|H -1.4399 1.6792 -0.0475,2-1|H -3.0467 -0.4844 -0.8876,5-1|H -3.5888 0.9617 -0.0147,5-1|H -3.0311 -0.4566 0.8933,5-1|H 1.7192 -1.5854 0.9016,7-1|H 1.7145 -1.5954 -0.9102,7-1|H 1.1206 -2.9545 0.0047,7-1|H 2.1926 1.382 1.2415,0-1',
  '2-(methylamino)-2-nitroso-acetic acid|C3H6N2O3|23124832|3d|14|13|O 2.0702 -0.5038 0.7913|O 1.6987 1.1066 -0.7609|O -0.9228 -2.131 -0.0492|N -0.9434 1.2551 0.0678|N -0.5733 -1.1103 -0.6531,2-2|C -0.2119 9.0E-4 0.2835,3-1,4-1|C -2.3775 1.099 0.2874,3-1|C 1.2598 0.2836 0.0332,0-1,1-2,5-1|H -0.3374 -0.3292 1.3221,5-1|H -0.5892 1.962 0.7128,3-1|H -2.8314 0.4259 -0.4464,6-1|H -2.8661 2.0722 0.1759,6-1|H -2.5916 0.7315 1.2963,6-1|H 3.0189 -0.3222 0.6204,0-1',
  '2-(methylamino)-2-ureido-acetamide|C4H10N4O2|21719031|3d|20|19|O 1.2576 1.2744 1.3713|O -2.1283 0.3478 -1.2266|N 1.4085 -1.402 0.2645|N -0.7767 -0.5482 0.4394|N 1.1784 1.8638 -0.8477|N -3.0544 -0.4382 0.7226|C 0.4981 -0.3753 -0.2339,2-1,3-1|C 1.0124 0.9858 0.2016,0-2,4-1,6-1|C 2.5951 -1.5395 -0.5721,2-1|C -1.9907 -0.1687 -0.1191,1-2,3-1,5-1|H 0.3411 -0.4424 -1.3158,6-1|H 0.9155 -2.295 0.2692,2-1|H -0.7731 -0.9378 1.3769,3-1|H 3.2349 -2.3292 -0.166,8-1|H 3.185 -0.6177 -0.5887,8-1|H 2.332 -1.8153 -1.5985,8-1|H 0.9736 1.6126 -1.8095,4-1|H 1.5178 2.8065 -0.6879,4-1|H -2.9189 -0.8652 1.6327,5-1|H -4.0069 -0.2162 0.4531,5-1',
  '2-(methylamino)-N-(nitromethyl)acetamide|C4H9N3O3|20666033|3d|19|18|O 0.611 1.443 0.4692|O -2.5244 1.0436 -0.8697|O -3.1281 -1.0662 -0.6701|N -0.3813 -0.6363 0.7513|N 2.8676 0.2176 -0.5237|N -2.531 -0.0507 -0.2926,1-1,2-2|C 1.9889 -0.5406 0.3552,4-1|C 0.6878 0.2175 0.5179,0-2,3-1,6-1|C -1.7317 -0.1615 0.9671,3-1,5-1|C 4.1412 -0.4664 -0.7047,4-1|H 1.7946 -1.5351 -0.0626,6-1|H 2.4297 -0.6552 1.3519,6-1|H -0.2274 -1.6402 0.7689,3-1|H -1.7223 0.8275 1.4362,8-1|H -2.2505 -0.8685 1.6215,8-1|H 2.4218 0.3326 -1.4339,4-1|H 4.6651 -0.5861 0.2491,9-1|H 4.7841 0.1282 -1.361,9-1|H 4.007 -1.4504 -1.166,9-1',
  '2-(methylamino)acetaldehyde|C3H7NO|13316132|3d|12|11|O 1.8509 -0.6801 -0.0021|N -0.8646 -0.4319 0.0055|C -0.081 0.796 6.0E-4,1-1|C -2.2914 -0.1392 -0.0039,1-1|C 1.3862 0.4552 -1.0E-4,0-2,2-1|H -0.281 1.3891 -0.8979,2-1|H -0.2833 1.4033 0.889,2-1|H -0.6427 -0.9735 0.8409,1-1|H -2.59 0.4321 0.8812,3-1|H -2.8559 -1.0768 -0.0058,3-1|H -2.5753 0.4179 -0.9027,3-1|H 2.062 1.3282 -4.0E-4,4-1',
  '2-(methylamino)acetamide|C3H8N2O|151411|3d|14|13|O -1.2379 -1.255 -0.0611|N 1.3283 -0.3562 0.1983|N -2.0351 0.8875 0.1667|C 0.3178 0.5789 -0.2742,1-1|C -1.041 -0.0419 -0.0449,0-2,2-1,3-1|C 2.6679 0.1867 0.0152,1-1|H 0.3863 1.5261 0.2726,3-1|H 0.4226 0.778 -1.3466,3-1|H 1.2524 -1.2313 -0.3203,1-1|H 2.8012 1.1125 0.5843,5-1|H 2.8813 0.381 -1.041,5-1|H 3.4061 -0.5336 0.3812,5-1|H -2.9936 0.597 0.3294,2-1|H -1.8571 1.8867 0.1647,2-1',
  '2-(methylamino)acetic acid amino ester|C3H8N2O2|21299522|3d|15|14|O -1.5719 0.8112 -1.0E-4|O -0.7111 -1.3394 0.0020|N 1.8315 -0.3747 -0.0011|N -2.8622 0.14 -0.0061,0-1|C 0.7528 0.6038 0.0088,2-1|C -0.5703 -0.1234 0.0026,0-1,1-2,4-1|C 3.1314 0.2826 -0.0061,2-1|H 0.8 1.2318 -0.8874,4-1|H 0.8023 1.2257 0.9092,4-1|H 1.7624 -0.966 0.8271,2-1|H 3.2569 0.9053 -0.8978,6-1|H 3.9222 -0.4739 -0.0193,6-1|H 3.2721 0.9014 0.8861,6-1|H -2.8015 -0.4555 0.8186,3-1|H -2.7948 -0.4537 -0.8316,3-1',
  '2-(methylamino)acetic acid methyl ester|C4H9NO2|83545|3d|16|15|O -1.5837 -0.758 -6.0E-4|O -0.677 1.3628 0.0034|N 1.8487 0.3686 -0.0049|C 0.7434 -0.6035 0.0136,2-1|C -0.5579 0.145 0.0051,0-1,1-2,3-1|C 3.1265 -0.3191 -0.0075,2-1|C -2.9 -0.1958 -0.0092,0-1|H 0.7837 -1.2356 -0.8799,3-1|H 0.7891 -1.2182 0.9189,3-1|H 1.7889 0.9595 0.8245,2-1|H 3.2383 -0.948 -0.8968,5-1|H 3.2539 -0.9388 0.8863,5-1|H 3.9373 0.416 -0.0231,5-1|H -3.0489 0.4058 -0.9108,6-1|H -3.06 0.4074 0.8896,6-1|H -3.6207 -1.0179 -0.0129,6-1',
  '2-(methylamino)acetic acid methylol ester|C4H9NO3|17919976|3d|17|16|O 1.1261 0.8103 -0.2374|O 0.2673 -1.3299 -0.2788|O 3.0305 -0.1527 0.8008|N -2.2624 -0.3798 0.0617|C -1.1881 0.6015 0.0016,3-1|C 0.1239 -0.1185 -0.1865,0-1,1-2,4-1|C -3.552 0.2699 0.2538,3-1|C 2.4548 0.2992 -0.4151,0-1,2-1|H -1.3334 1.2836 -0.8432,4-1|H -1.1346 1.1664 0.9385,4-1|H -2.2861 -0.9126 -0.8078,3-1|H -3.5773 0.8295 1.1945,6-1|H -4.339 -0.4891 0.3012,6-1|H -3.7873 0.948 -0.5732,6-1|H 3.0685 1.1251 -0.7865,7-1|H 2.4838 -0.4966 -1.1686,7-1|H 2.754 -1.077 0.9213,2-1',
  '2-(methylamino)acetic acid|C3H7NO2|1088|3d|13|12|O 2.0721 -0.8444 -0.0108|O 1.1963 1.2521 -9.0E-4|N -1.3379 0.3931 -0.0078|C -0.3049 -0.6337 0.0088,2-1|C -2.6663 -0.2045 -0.0012,2-1|C 1.0407 0.0376 0.0119,0-1,1-2,3-1|H -0.3728 -1.2688 -0.8809,3-1|H -0.3813 -1.2435 0.9152,3-1|H -1.2363 0.965 -0.8462,2-1|H -2.8286 -0.8327 -0.8832,4-1|H -3.422 0.587 -0.0079,4-1|H -2.8261 -0.8045 0.9005,4-1|H 2.9415 -0.3904 -0.027,0-1',
  '2-(methylamino)acetohydrazide|C3H9N3O|22479968|3d|16|15|O 0.6658 1.3861 -0.0997|N -1.8204 0.2981 0.2446|N 1.6056 -0.7346 0.021|N 2.8866 -0.2473 0.1848,2-1|C -0.7686 -0.5411 -0.3113,1-1|C 0.5586 0.1609 -0.1132,0-2,2-1,4-1|C -3.1276 -0.3221 0.074,1-1|H -0.9065 -0.6889 -1.3883,4-1|H -0.7532 -1.5194 0.1825,4-1|H -1.6505 0.4423 1.24,1-1|H -3.3601 -0.4699 -0.9855,6-1|H -3.8987 0.3324 0.492,6-1|H -3.1861 -1.2851 0.5917,6-1|H 1.4766 -1.741 -0.0087,2-1|H 3.4508 -0.6402 -0.5676,3-1|H 3.2482 -0.6512 1.0478,3-1',
  '2-(methylamino)acetonitrile|C3H6N2|36652|3d|11|10|N -1.0714 -0.4905 0.0039|N 2.3632 -0.2529 -0.0021|C -0.1177 0.6104 0.0023,0-1|C -2.4407 0.0066 -0.0039,0-1|C 1.2665 0.1264 -1.0E-4,1-3,2-1|H -0.271 1.2458 0.8828,2-1|H -0.2708 1.2359 -0.8852,2-1|H -0.9324 -1.0615 0.8377,0-1|H -2.654 0.6121 0.8831,3-1|H -3.135 -0.8393 -0.0084,3-1|H -2.6417 0.6013 -0.901,3-1',
  '2-(methylamino)acetyl chloride|C3H6ClNO|15512692|3d|12|11|Cl 2.3541 -0.9454 0.0040|O 1.0794 1.3759 7.0E-4|N -1.4156 0.3529 -2.0E-4|C -0.3158 -0.6021 -0.0075,2-1|C -2.7007 -0.3328 0.0043,2-1|C 0.9986 0.1515 -0.0014,0-1,1-2,3-1|H -0.3538 -1.2329 0.8876,3-1|H -0.3544 -1.2296 -0.905,3-1|H -1.3582 0.9441 -0.8295,2-1|H -2.8269 -0.9559 -0.8871,4-1|H -3.5079 0.4062 0.0154,4-1|H -2.8137 -0.9567 0.8969,4-1',
  '2-(methylamino)acrylamide|C4H8N2O|19776246|3d|15|14|O 2.1203 0.572 -0.242|N -1.2543 -0.5195 -0.3842|N 1.2826 -1.4868 0.3075|C -0.2561 0.3471 -0.0458,1-1|C -2.6064 -0.3964 0.0951,1-1|C 1.1567 -0.1528 -0.0049,0-2,2-1,3-1|C -0.4429 1.6364 0.2743,3-2|H -0.9701 -1.4216 -0.7522,1-1|H -2.6362 -0.305 1.1859,4-1|H -3.1765 -1.2893 -0.1806,4-1|H -3.1086 0.4667 -0.3535,4-1|H -1.4291 2.089 0.272,6-1|H 0.3803 2.2881 0.5501,6-1|H 0.4876 -2.079 0.5242,2-1|H 2.1969 -1.9245 0.3541,2-1',
  '2-(methylamino)acrylic acid|C4H7NO2|134856|3d|14|13|O -1.2418 -1.4907 -3.0E-4|O -2.1524 0.5906 0.0081|N 1.233 -0.6232 -0.0129|C 0.2457 0.3179 -0.0060,2-1|C 2.6361 -0.3003 0.0143,2-1|C -1.1716 -0.1375 0.0010,0-1,1-2,3-1|C 0.451 1.6432 -0.0042,3-2|H 0.9541 -1.5987 -0.0158,2-1|H 2.9296 0.2767 -0.8688,4-1|H 3.2234 -1.2242 0.0139,4-1|H 2.8998 0.2576 0.9188,4-1|H 1.4468 2.0739 -0.0091,6-1|H -0.3675 2.3564 0.0017,6-1|H -2.1693 -1.81 0.0047,0-1',
  '2-(methylamino)ethane-1,1,1,2-tetrol|C3H9NO4|23149667|3d|17|16|O 0.5627 1.696 -0.0469|O -1.9058 0.6796 0.7106|O -1.2286 -0.1113 -1.3817|O -1.1404 -1.5103 0.4975|N 1.455 -0.508 -0.3682|C 0.4633 0.32 0.3276,0-1,4-1|C -0.9821 -0.1712 0.0241,1-1,2-1,3-1,5-1|C 2.7758 -0.3947 0.237,4-1|H 0.6079 0.2606 1.4144,5-1|H 1.1637 -1.4848 -0.3243,4-1|H 2.7681 -0.7147 1.284,7-1|H 3.1627 0.6268 0.1761,7-1|H 3.4766 -1.0391 -0.3032,7-1|H 1.4579 1.9948 0.1826,0-1|H -2.7952 0.3469 0.5036,1-1|H -2.1403 -0.42 -1.517,2-1|H -2.0547 -1.77 0.2947,3-1',
  '2-(methylamino)ethane-1,1,1-triol|C3H9NO3|17887993|3d|16|15|O -1.0656 -0.7118 -1.212|O -1.8471 1.0915 0.0549|O -1.0781 -0.858 1.1252|N 1.5423 -0.3875 -0.038|C 0.4991 0.6322 0.0355,3-1|C -0.9141 0.0144 0.0091,0-1,1-1,2-1,4-1|C 2.8634 0.2192 0.0253,3-1|H 0.6009 1.332 -0.8042,4-1|H 0.6105 1.2098 0.962,4-1|H 1.447 -0.9091 -0.9088,3-1|H 3.009 0.7574 0.9676,6-1|H 3.0311 0.907 -0.81,6-1|H 3.6265 -0.5636 -0.0263,6-1|H -1.9677 -1.0735 -1.2087,0-1|H -2.733 0.6925 0.0276,1-1|H -1.9806 -1.2141 1.0686,2-1',
  '2-(methylamino)ethane-1,1,2-triol|C3H9NO3|18678102|3d|16|15|O 0.1473 -1.2475 0.8961|O -2.0661 -0.6043 -0.6476|O -1.3707 1.1662 0.7155|N 1.3631 0.6201 -0.026|C 0.2927 -0.363 -0.2168,0-1,3-1|C -1.0468 0.3633 -0.414,1-1,2-1,4-1|C 2.6805 0.0653 -0.3073,3-1|H 0.474 -0.9827 -1.104,4-1|H -0.9825 1.0122 -1.2965,5-1|H 1.2118 1.4126 -0.6501,3-1|H 2.9186 -0.7652 0.3642,6-1|H 3.44 0.838 -0.1522,6-1|H 2.7585 -0.2778 -1.3441,6-1|H 1.0019 -1.6914 1.0236,0-1|H -2.7626 -0.1662 -1.1654,1-1|H -1.9581 1.8753 0.4033,2-1',
  '2-(methylamino)ethane-1,1-diol|C3H9NO2|19704633|3d|15|14|O 2.0559 0.901 -0.0891|O 1.2607 -1.2918 -0.2194|N -1.3921 -0.3348 0.2755|C -0.2971 0.5322 -0.1446,2-1|C 1.0461 -0.0039 0.3428,0-1,1-1,3-1|C -2.6736 0.1973 -0.1652,2-1|H -0.2792 0.5953 -1.2404,3-1|H -0.4371 1.5524 0.2343,3-1|H 1.0621 -0.0708 1.4371,4-1|H -1.3924 -0.4167 1.2918,2-1|H -2.7195 0.269 -1.2567,5-1|H -2.87 1.1837 0.2675,5-1|H -3.4761 -0.4751 0.1536,5-1|H 2.816 0.7847 0.5059,0-1|H 1.8941 -1.7524 0.3567,1-1',
  '2-(methylamino)ethanehydroxamic acid|C3H8N2O2|11251969|3d|15|14|O 0.6812 -1.357 0.1081|O 2.8682 0.1981 -0.1971|N -1.809 -0.3132 -0.2333|N 1.5958 0.7593 -0.0228,1-1|C -0.7731 0.5514 0.313,2-1|C 0.5622 -0.1332 0.1217,0-2,3-1,4-1|C -3.1253 0.2946 -0.0895,2-1|H -0.9152 0.7218 1.3861,4-1|H -0.7678 1.518 -0.2037,4-1|H -1.8018 -1.2068 0.2587,2-1|H -3.3749 0.4671 0.9625,6-1|H -3.8831 -0.3734 -0.5105,6-1|H -3.1848 1.2434 -0.6325,6-1|H 1.5492 1.7622 0.1154,3-1|H 2.9318 0.2146 -1.1671,1-1',
  '2-(methylamino)ethanol|C3H9NO|8016|3d|14|13|O 2.3802 0.3438 -0.0074|N -1.2025 -0.4937 0.0055|C -0.0116 0.3427 0.0198,1-1|C 1.2453 -0.5122 -0.0051,0-1,2-1|C -2.4114 0.3194 -0.0128,1-1|H 0.0052 0.9848 0.9095,2-1|H 4.0E-4 1.0132 -0.8489,2-1|H 1.2805 -1.1357 -0.9048,3-1|H 1.3011 -1.1586 0.8773,3-1|H -1.2101 -1.0943 0.8295,1-1|H -2.4816 0.9546 0.8762,4-1|H -3.2892 -0.3339 -0.0299,4-1|H -2.4526 0.9487 -0.9078,4-1|H 3.1675 -0.2266 -0.0237,0-1',
  '2-(methylamino)ethenone|C3H5NO|20325851|3d|10|9|O -2.3296 0.2311 -0.0069|N 1.0564 0.3863 0.013|C 2.4482 0.0020 -0.0125,1-1|C 0.0312 -0.5025 0.0068,1-1|C -1.2062 -0.117 -4.0E-4,0-2,3-2|H 2.6999 -0.6049 0.863,2-1|H 3.0804 0.895 -0.0013,2-1|H 2.6778 -0.5672 -0.9188,2-1|H 0.8284 1.3754 0.0196,1-1|H 0.3075 -1.5496 -0.0041,3-1',
  '2-(methylamino)ethylcarbamic acid|C4H10N2O2|20094081|3d|18|17|O 3.0552 -0.284 -0.6741|O 1.8648 1.3181 0.3989|N -2.6194 -0.0085 0.3737|N 0.9961 -0.8191 0.0742|C -1.3275 -0.1564 -0.2837,2-1|C -0.281 -0.6396 0.7095,3-1,4-1|C -3.6398 0.4175 -0.5743,2-1|C 1.9516 0.172 -0.0242,0-1,1-2,3-1|H -1.0095 0.7992 -0.7192,4-1|H -1.4021 -0.8798 -1.1054,4-1|H -0.5676 -1.6071 1.1363,5-1|H -0.1695 0.0761 1.5325,5-1|H -2.5459 0.678 1.124,2-1|H 1.2066 -1.7254 -0.3327,3-1|H -3.7707 -0.3187 -1.3741,6-1|H -3.3966 1.3889 -1.0171,6-1|H -4.5994 0.5145 -0.0571,6-1|H 3.745 0.409 -0.7527,0-1',
  '2-(methylamino)ethylurea|C4H11N3O|22381179|3d|19|18|O 1.833 1.3138 0.4144|N -2.6212 -0.0080 0.3704|N 0.9922 -0.829 0.0742|N 3.0941 -0.2621 -0.6794|C -1.3293 -0.1603 -0.286,1-1|C -0.2847 -0.6451 0.7085,2-1,4-1|C -3.6398 0.4196 -0.5788,1-1|C 1.9558 0.1711 -0.0233,0-2,2-1,3-1|H -1.0084 0.7939 -0.7225,4-1|H -1.4054 -0.8846 -1.1069,4-1|H -0.5743 -1.6118 1.1353,5-1|H -0.1727 0.07 1.5317,5-1|H -2.5463 0.6792 1.1199,1-1|H 1.1978 -1.7353 -0.3348,2-1|H -3.7722 -0.3172 -1.3777,6-1|H -3.3937 1.3898 -1.0226,6-1|H -4.5995 0.5199 -0.0624,6-1|H 3.1771 -1.209 -1.0336,3-1|H 3.8836 0.3578 -0.8263,3-1',
  '2-(methylamino)guanidine|C2H8N4|12393155|3d|14|13|N -1.285 -0.3607 0.043|N -0.2891 0.551 0.0427,0-1|N 2.0186 0.87 -0.0221|N 1.2692 -1.2859 -0.0156|C 0.9175 0.0466 0.0016,1-2,2-1,3-1|C -2.6312 0.179 -0.0496,0-1|H -1.202 -0.9728 0.8542,0-1|H -2.8631 0.8076 0.816,5-1|H -3.3575 -0.6383 -0.0855,5-1|H -2.7507 0.7742 -0.9605,5-1|H 1.9185 1.8792 -0.011,2-1|H 2.9603 0.4949 -0.0528,2-1|H 0.5657 -2.0163 -0.0056,3-1|H 2.2406 -1.5755 -0.0464,3-1',
  '2-(methylamino)malonamide|C4H9N3O2|12682554|3d|18|17|O 1.0235 -1.2473 -1.1413|O -1.815 -0.2672 -1.1362|N 0.3671 1.4779 -0.3259|N 1.6337 -1.3425 1.0702|N -2.3534 0.0438 1.0746|C -0.0367 0.281 0.4107,2-1|C 0.915 -0.833 0.0111,0-2,3-1,5-1|C -1.4729 -0.0113 0.0165,1-2,4-1,5-1|C 1.7388 1.8986 0.0202,2-1|H 0.0192 0.4738 1.4882,5-1|H 0.3153 1.3108 -1.3309,2-1|H 1.8505 2.0315 1.101,8-1|H 1.9359 2.8666 -0.4514,8-1|H 2.4948 1.197 -0.3445,8-1|H 1.5352 -0.9945 2.0184,3-1|H 2.3006 -2.0944 0.9312,3-1|H -3.3429 -0.1323 0.9356,4-1|H -2.0612 0.2571 2.0227,4-1',
  '2-(methylamino)malonic acid|C4H7NO4|222078|3d|16|15|O 1.2268 -1.6513 1.0117|O -2.3984 0.7264 0.3341|O 1.6847 -0.7224 -1.0083|O -1.7349 -1.2223 -0.6152|N 0.2063 1.5028 -0.2745|C -0.0653 0.2366 0.3991,4-1|C 1.0452 -0.7241 0.0337,0-1,2-2,5-1|C -1.4569 -0.1897 -0.0206,1-1,3-2,5-1|C 1.4923 2.0441 0.14,4-1|H -0.069 0.3726 1.4882,5-1|H -0.5223 2.174 -0.0292,4-1|H 1.5716 2.1188 1.2302,8-1|H 1.587 3.0605 -0.2579,8-1|H 2.3512 1.4896 -0.2468,8-1|H 1.9307 -2.2938 0.7794,0-1|H -3.2982 0.4505 0.0576,1-1',
  '2-(methylamino)propan-1-ol|C4H11NO|12695785|3d|17|16|O 2.4034 -0.0365 -0.2584|N -1.1887 -0.6892 0.2611|C -0.0097 0.0217 -0.2303,1-1|C 1.2515 -0.6911 0.259,0-1,2-1|C -0.0493 1.4809 0.2246,2-1|C -2.4072 -0.0858 -0.2559,1-1|H 0.0055 0.0084 -1.3282,2-1|H 1.3206 -0.6785 1.3522,3-1|H 1.2749 -1.7355 -0.0709,3-1|H 0.8821 1.9966 -0.0346,4-1|H -0.1746 1.562 1.3104,4-1|H -0.8517 2.0467 -0.2594,4-1|H -1.2089 -0.6813 1.2804,1-1|H -3.2467 -0.7562 -0.0434,5-1|H -2.3733 0.0461 -1.3426,5-1|H -2.6415 0.8695 0.2233,5-1|H 2.3522 -0.0762 -1.2287,0-1',
  '2-(methylamino)propan-2-ol|C4H11NO|18957256|3d|17|16|O -0.5062 0.042 -1.4341|N 0.8681 -0.6362 0.4296|C -0.3783 0.0065 -0.0104,0-1,1-1|C -1.5386 -0.8558 0.5023,2-1|C -0.5358 1.4311 0.5337,2-1|C 2.0907 0.0124 -0.021,1-1|H -1.5467 -0.9248 1.5959,3-1|H -1.4841 -1.8715 0.0915,3-1|H -2.5042 -0.4485 0.1795,3-1|H 0.1967 2.1123 0.087,4-1|H -0.4286 1.4648 1.6232,4-1|H -1.5202 1.8398 0.2763,4-1|H 0.8808 -0.6975 1.4477,1-1|H 2.1208 0.1022 -1.1113,5-1|H 2.9509 -0.5949 0.2783,5-1|H 2.2174 1.0029 0.4256,5-1|H -1.3507 0.4717 -1.6527,0-1',
  '2-(methylamino)propane-1,1-diol|C4H11NO2|18947905|3d|18|17|O 1.9513 -0.2955 -0.8663|O 1.0387 -0.8083 1.2141|N -1.5008 0.1773 0.3552|C -0.2528 0.5116 -0.335,2-1|C 0.7566 -0.6344 -0.1697,0-1,1-1,3-1|C 0.2785 1.8334 0.218,3-1|C -2.2715 -0.784 -0.4162,2-1|H -0.434 0.68 -1.4052,3-1|H 0.376 -1.5733 -0.5847,4-1|H 0.4779 1.7775 1.294,5-1|H -0.4428 2.6427 0.0557,5-1|H 1.2085 2.1257 -0.2809,5-1|H -2.0627 1.0213 0.4675,2-1|H -1.7833 -1.7603 -0.4781,6-1|H -2.4857 -0.4217 -1.4272,6-1|H -3.2335 -0.9485 0.0807,6-1|H 2.4095 -1.1284 -1.07,0-1|H 1.3484 -1.7226 1.3294,1-1',
  '2-(methylamino)propane-1,3-diol|C4H11NO2|20545753|3d|18|17|O 2.4367 -0.0498 0.2762|O -1.3255 -1.9722 0.2308|N -1.0862 0.7842 -0.4192|C 0.0275 0.0278 0.1562,2-1|C 1.3448 0.6396 -0.3204,0-1,3-1|C -0.0912 -1.4462 -0.2438,1-1,3-1|C -1.306 2.0166 0.3202,2-1|H -0.0224 0.0543 1.2535,3-1|H 1.4376 1.6918 -0.0369,4-1|H 1.4459 0.5645 -1.4091,4-1|H -0.0586 -1.5676 -1.3324,5-1|H 0.7183 -2.0377 0.196,5-1|H -1.9367 0.223 -0.3672,2-1|H -0.4673 2.7129 0.2358,6-1|H -1.5119 1.8269 1.379,6-1|H -2.1807 2.5287 -0.0945,6-1|H 3.2516 0.3613 -0.0589,0-1|H -1.3612 -2.905 -0.0415,1-1',
  '2-(methylamino)propanehydroxamic acid|C4H10N2O2|21583273|3d|18|17|O -0.7986 0.5929 1.3241|O -2.7519 -0.4776 -0.1981|N 1.7692 -0.4314 0.3347|N -1.4545 -0.3037 -0.6984,1-1|C 0.8392 0.3749 -0.4515,2-1|C 1.2835 1.8322 -0.4648,4-1|C -0.5445 0.2518 0.1706,0-2,3-1,4-1|C 1.6577 -1.8391 -0.0165,2-1|H 0.8262 0.0369 -1.4957,4-1|H 1.3473 2.2457 0.5485,5-1|H 2.2646 1.9432 -0.9394,5-1|H 0.568 2.4476 -1.0217,5-1|H 2.7254 -0.129 0.1479,2-1|H 0.664 -2.2396 0.2078,7-1|H 2.3763 -2.4152 0.5753,7-1|H 1.8854 -2.0136 -1.0734,7-1|H -1.3149 -0.4877 -1.6852,3-1|H -2.7016 -1.4046 0.0909,1-1',
  '2-(methylamino)propionaldehyde|C4H9NO|20499147|3d|15|14|O 0.0755 -1.8472 0.3166|N -0.7759 0.7285 0.4717|C 0.3972 0.4725 -0.3564,1-1|C 1.6015 1.2599 0.1398,2-1|C -1.9991 0.3965 -0.2446,1-1|C 0.7008 -1.0101 -0.3271,0-2,2-1|H 0.2147 0.7573 -1.4,2-1|H -0.8089 1.7167 0.7224,1-1|H 1.8555 0.9947 1.1727,3-1|H 1.4141 2.3383 0.0993,3-1|H 2.4836 1.0485 -0.4749,3-1|H -2.0476 -0.6577 -0.5329,4-1|H -2.1196 1.0147 -1.1407,4-1|H -2.8583 0.5903 0.4058,4-1|H 1.5507 -1.3238 -0.9588,5-1',
  '2-(methylamino)propionamide|C4H10N2O|12306254|3d|17|16|O -0.7983 1.0148 -1.089|N 1.5239 -0.1601 -0.15|N -1.8908 0.3662 0.8233|C 0.2402 -0.6623 0.3323,1-1|C -0.0491 -2.0332 -0.266,3-1|C -0.8411 0.328 -0.071,0-2,2-1,3-1|C 1.8153 1.1466 0.4204,1-1|H 0.2683 -0.7574 1.4253,3-1|H 0.7239 -2.7577 0.0124,4-1|H -1.0122 -2.4161 0.0893,4-1|H -0.1004 -1.9913 -1.3603,4-1|H 2.2606 -0.8142 0.1138,1-1|H 1.1775 1.9469 0.0361,6-1|H 2.8412 1.4233 0.1536,6-1|H 1.7604 1.1352 1.5144,6-1|H -1.9203 -0.2144 1.6552,2-1|H -2.6816 0.9834 0.6713,2-1',
  '2-(methylamino)propionic acid amino ester|C4H10N2O2|22015816|3d|18|17|O -1.5172 0.1513 0.7409|O -0.6971 -0.5354 -1.3121|N 1.8541 -0.262 -0.2249|N -2.7781 -0.3832 0.2517,0-1|C 0.7609 0.5444 0.3164,2-1|C 0.9249 2.0046 -0.0837,4-1|C -0.5471 -0.0189 -0.2116,0-1,1-2,4-1|C 1.9996 -1.5009 0.5234,2-1|H 0.7649 0.4919 1.4129,4-1|H 0.9272 2.1238 -1.1734,5-1|H 1.8584 2.422 0.3087,5-1|H 0.0965 2.6066 0.3058,5-1|H 2.7288 0.2586 -0.1573,2-1|H 1.0985 -2.1202 0.4712,7-1|H 2.2445 -1.3133 1.5742,7-1|H 2.8182 -2.0869 0.0935,7-1|H -3.0119 -1.0285 1.0047,3-1|H -3.3822 0.4291 0.3672,3-1',
  '2-(methylamino)propionic acid|C4H9NO2|4377|3d|16|15|O -1.8372 0.3411 0.85|O -0.8485 1.0244 -1.0783|N 1.5185 -0.1555 -0.1606|C 0.2359 -0.659 0.3265,2-1|C -0.0395 -2.0307 -0.2745,3-1|C -0.8395 0.329 -0.0727,0-1,1-2,3-1|C 1.8103 1.1508 0.4096,2-1|H 0.2672 -0.7409 1.4201,3-1|H 0.7352 -2.7513 0.0091,4-1|H -1.0033 -2.4174 0.0748,4-1|H -0.0849 -1.9888 -1.369,4-1|H 2.2566 -0.8089 0.1014,2-1|H 1.1686 1.9492 0.0276,6-1|H 2.8345 1.4299 0.1382,6-1|H 1.7602 1.1393 1.5038,6-1|H -2.5495 0.9711 0.6092,0-1',
  '2-(methylamino)propionitrile|C4H8N2|93083|3d|14|13|N 1.3227 -0.0779 -0.3235|N -1.9144 1.0238 -0.1423|C 0.1263 -0.5583 0.364,0-1|C -0.1792 -1.985 -0.0826,2-1|C 1.6582 1.2713 0.1054,0-1|C -1.0136 0.3261 0.0789,1-3,2-1|H 0.3074 -0.5777 1.4463,2-1|H 2.1035 -0.7003 -0.1154,0-1|H -0.3705 -2.0404 -1.161,3-1|H 0.6542 -2.658 0.1485,3-1|H -1.0693 -2.3709 0.4278,3-1|H 2.6245 1.5497 -0.3289,4-1|H 1.7593 1.3433 1.1938,4-1|H 0.9381 2.0175 -0.2445,4-1',
  '2-(methylamino)propionohydrazide|C4H11N3O|12417055|3d|19|18|O 0.6624 -0.4621 -1.3988|N -1.8019 0.5434 -0.1389|N 1.4707 0.1486 0.6901|N 2.7614 0.3161 0.232,2-1|C -0.8688 -0.3936 0.4812,1-1|C -1.3794 -1.8215 0.3345,4-1|C 0.485 -0.2436 -0.2016,0-2,2-1,4-1|C -1.3294 1.9126 0.0015,1-1|H -0.788 -0.1759 1.5535,4-1|H -2.3426 -1.9504 0.84,5-1|H -1.5082 -2.0999 -0.7178,5-1|H -0.6695 -2.5308 0.774,5-1|H -2.7144 0.4544 0.3079,1-1|H -1.125 2.1711 1.046,7-1|H -2.1092 2.5939 -0.3552,7-1|H -0.4419 2.1165 -0.6054,7-1|H 1.2898 0.321 1.6738,2-1|H 3.0279 1.2768 0.4437,3-1|H 3.3588 -0.2751 0.8084,3-1',
  '2-(methylaminomethylamino)ethanol|C4H12N2O|21359434|3d|19|18|O 3.5943 -0.3179 0.0207|N -0.0032 0.4323 -0.0061|N -2.3861 0.4788 0.0071|C 1.196 -0.3946 -0.0174,1-1|C -1.2112 -0.3913 -0.0111,1-1,2-1|C 2.4268 0.4934 -0.0042,0-1,3-1|C -3.6166 -0.3006 0.011,2-1|H 1.2232 -1.0411 -0.9033,3-1|H 1.2213 -1.0559 0.8575,3-1|H -1.2292 -1.0179 -0.9107,4-1|H -1.2191 -1.0421 0.8714,4-1|H -0.0109 1.0407 -0.8241,1-1|H 2.4388 1.1363 0.8827,5-1|H 2.467 1.1257 -0.8977,5-1|H -2.3536 1.062 0.8427,2-1|H -3.6952 -0.9212 -0.8875,6-1|H -4.4765 0.3763 0.0195,6-1|H -3.6837 -0.9414 0.8962,6-1|H 4.3589 0.2827 0.0289,0-1',
  '2-(methylaminooxy)acetic acid|C3H7NO3|12045028|3d|14|13|O -0.8458 -0.2138 -0.0037|O 2.6048 0.7484 -0.0136|O 1.6429 -1.3162 0.0055|N -2.0622 0.5871 0.0074,0-1|C 0.2585 0.6805 0.0126,0-1|C 1.5445 -0.0983 0.0020,1-1,2-2,4-1|C -3.1426 -0.3878 -0.0102,3-1|H 0.2299 1.3156 -0.8801,4-1|H 0.2335 1.288 0.9245,4-1|H -2.0263 0.9937 0.9429,3-1|H -4.1037 0.1275 0.0784,6-1|H -3.059 -1.096 0.8209,6-1|H -3.1466 -0.9444 -0.9526,6-1|H 3.4587 0.2656 -0.0213,1-1',
  '2-(methylaminooxy)ethanol|C3H9NO2|23292934|3d|15|14|O 0.6248 -0.3637 -0.1668|O -2.9482 0.2231 0.1311|N 1.7501 0.5592 -0.1107,0-1|C -0.5642 0.3969 -0.0015,0-1|C -1.7593 -0.5354 -0.0548,1-1,3-1|C 2.8968 -0.2801 0.2026,2-1|H -0.5467 0.9235 0.9613,3-1|H -0.6476 1.1519 -0.7935,3-1|H -1.6924 -1.297 0.7292,4-1|H -1.807 -1.0499 -1.0202,4-1|H 1.8156 0.8402 -1.0892,2-1|H 2.8002 -0.7094 1.2049,5-1|H 3.8094 0.323 0.1831,5-1|H 3.011 -1.0924 -0.5229,5-1|H -3.6927 -0.4012 0.0917,1-1',
  '2-(methylaminooxy)propane-1,3-diol|C4H11NO3|21150877|3d|19|18|O 0.5601 -0.4461 0.2955|O -0.5086 2.0952 0.6801|O -1.9027 -1.8221 0.1878|N 1.7503 -0.4922 -0.5383,0-1|C -0.5151 0.0199 -0.5232,0-1|C -0.4054 1.5355 -0.6251,1-1,4-1|C -1.834 -0.4019 0.1144,2-1,4-1|C 2.8553 -0.4883 0.4086,3-1|H -0.4502 -0.4403 -1.5186,4-1|H -1.2113 1.9434 -1.2436,5-1|H 0.5547 1.8472 -1.0475,5-1|H -2.6856 -0.0427 -0.4721,6-1|H -1.9187 -0.0261 1.1393,6-1|H 1.6715 -1.429 -0.9345,3-1|H -0.4445 3.0604 0.5818,1-1|H -2.7571 -2.0455 0.5948,2-1|H 2.8949 0.4603 0.9532,7-1|H 3.8004 -0.605 -0.1299,7-1|H 2.7713 -1.3089 1.1289,7-1',
  '2-(methylammonio)acetate|C3H7NO2|7311726|3d|13|12|O 2.0413 0.8602 0.1432|O 1.218 -1.2603 -0.0718|N -1.3786 -0.3378 0.2334|C -0.2748 0.5404 -0.2374,2-1|C -2.7403 0.1967 -0.0331,2-1|C 1.1344 8.0E-4 -0.0344,0-1,1-2,3-1|H -1.2728 -0.5031 1.2438,2-1|H -1.2894 -1.2613 -0.2122,2-1|H -0.43 0.7053 -1.3093,3-1|H -0.3864 1.4944 0.2896,3-1|H -2.8424 1.1528 0.4854,4-1|H -2.8596 0.3129 -1.1128,4-1|H -3.4577 -0.5292 0.356,4-1',
  '2-(methylammonio)propionate|C4H9NO2|25245686|3d|16|15|O -1.2866 0.1592 1.2404|O -1.5274 0.9081 -0.9022|N 1.5229 -0.0769 0.2344|C 0.2655 -0.5488 -0.4249,2-1|C 0.1828 -2.0491 -0.1853,3-1|C 1.8137 1.361 0.0159,2-1|C -0.9709 0.2463 0.0217,0-1,1-2,3-1|H 0.4202 -0.3884 -1.4998,3-1|H 2.3193 -0.6293 -0.1129,2-1|H 1.4746 -0.2598 1.2465,2-1|H 0.1268 -2.2829 0.8837,4-1|H -0.7157 -2.4609 -0.6572,4-1|H 1.0513 -2.5693 -0.6034,4-1|H 1.046 1.9602 0.5103,5-1|H 2.7897 1.5653 0.4624,5-1|H 1.8429 1.5523 -1.0596,5-1',
  '2-(methylcarbamoylamino)acetamide|C4H9N3O2|23320844|3d|18|17|O 1.1 0.6304 -1.2324|O -1.6853 -1.4011 -0.1168|N 0.1201 0.3654 0.854|N 2.3105 -0.256 0.5395|N -3.3258 0.1958 -0.3285|C -1.18 0.8852 0.5004,2-1|C 1.1711 0.2792 -0.0554,0-2,2-1,3-1|C -2.0625 -0.2394 0.0101,1-2,4-1,5-1|C 3.5519 -0.4595 -0.1709,3-1|H -1.6192 1.3336 1.3964,5-1|H -1.0811 1.6436 -0.2825,5-1|H 0.2648 0.03 1.8013,2-1|H 2.2598 -0.5518 1.5094,3-1|H 3.5994 -1.5056 -0.4834,8-1|H 4.3781 -0.2436 0.5104,8-1|H 3.6105 0.1897 -1.0477,8-1|H -3.6108 1.1648 -0.2283,4-1|H -4.0214 -0.4497 -0.6875,4-1',
  '2-(methylcarbamoylamino)acetic acid|C4H8N2O3|16786632|3d|17|16|O 1.0953 0.7829 -1.1488|O -1.5998 -1.3837 -0.1963|O -3.2792 0.133 -0.3595|N 0.1093 0.2677 0.8873|N 2.2961 -0.3251 0.5007|C -1.1865 0.8365 0.5995,3-1|C 1.1616 0.2878 -0.0245,0-2,3-1,4-1|C -2.1342 -0.1516 -0.0304,1-1,2-2,5-1|C 3.5375 -0.4475 -0.2279,4-1|H -1.0658 1.6856 -0.0796,5-1|H -1.6115 1.1705 1.55,5-1|H 0.2489 -0.186 1.7848,3-1|H 2.2413 -0.7387 1.4263,4-1|H 3.5784 -1.4469 -0.668,8-1|H 4.3638 -0.3239 0.4759,8-1|H 3.6024 0.3053 -1.0172,8-1|H -2.2358 -2.0077 -0.6069,1-1',
  '2-(methyleneamino)acetaldehyde|C3H5NO|18714438|3d|10|9|O 1.7794 0.712 -0.0012|N -0.8939 0.3807 0.0073|C -0.0872 -0.8341 0.0024,1-1|C 1.3638 -0.442 -0.0027,0-2,2-1|C -2.162 0.1834 -0.0058,1-2|H -0.2761 -1.4345 -0.8937,2-1|H -0.2697 -1.4358 0.8988,2-1|H 2.0733 -1.2875 -0.0067,3-1|H -2.853 1.0404 -0.0035,4-1|H -2.6161 -0.8217 -0.0196,4-1',
  '2-(methyleneamino)acetic acid methyl ester|C4H7NO2|3084751|3d|14|13|O -1.5864 0.7409 5.0E-4|O -0.6181 -1.3529 -0.0026|N 1.8576 -0.2951 3.0E-4|C 0.7472 0.6545 -0.0122,2-1|C -0.5354 -0.1321 -0.0045,0-1,1-2,3-1|C -2.8861 0.1414 0.0085,0-1|C 3.0212 0.2434 0.0099,2-2|H 0.7728 1.2875 0.8817,3-1|H 0.7749 1.266 -0.9207,3-1|H -3.0283 -0.4663 -0.8902,5-1|H -3.6299 0.9425 0.0119,5-1|H -3.0181 -0.4642 0.9102,5-1|H 3.9217 -0.3899 0.0197,6-1|H 3.1818 1.3348 0.0085,6-1',
  '2-(methyleneamino)acetic acid|C3H5NO2|12048201|3d|11|10|O 2.037 0.8338 0.0076|O 1.1713 -1.2706 -5.0E-4|N -1.3677 -0.3296 -0.0010|C -0.3003 0.6681 -0.0127,2-1|C 1.0136 -0.0587 -9.0E-4,0-1,1-2,3-1|C -2.5539 0.157 0.0075,2-2|H -0.3557 1.3011 0.8798,3-1|H -0.3529 1.2767 -0.922,3-1|H -3.4256 -0.5155 0.0167,5-1|H -2.7626 1.2402 0.0056,5-1|H 2.9109 0.3881 0.0145,0-1',
  '2-(methyleneamino)acetonitrile|C3H4N2|8015|3d|9|8|N 1.0637 0.4226 0.0045|N -2.2844 0.3175 -0.0019|C 0.1317 -0.7001 0.0013,0-1|C -1.2139 -0.1307 1.0E-4,1-3,2-1|C 2.3029 0.0908 -0.0040,0-2|H 0.2733 -1.3242 0.891,2-1|H 0.2755 -1.3222 -0.8894,2-1|H 3.0817 0.8692 -0.0025,4-1|H 2.6478 -0.9569 -0.0129,4-1',
  '2-(methyleneamino)ethanol|C3H7NO|16050032|3d|12|11|O -1.8016 0.7656 0.1677|N 0.9391 0.2907 -0.2838|C 0.0585 -0.7461 0.2614,1-1|C -1.3532 -0.5182 -0.247,0-1,2-1|C 2.1572 0.208 0.1016,1-2|H 0.4009 -1.7417 -0.0433,2-1|H 0.0618 -0.6889 1.3569,2-1|H -2.0365 -1.2693 0.1596,3-1|H -1.3976 -0.5622 -1.34,3-1|H -1.1801 1.4217 -0.1914,0-1|H 2.8985 0.9412 -0.2523,4-1|H 2.5241 -0.5751 0.7865,4-1',
  '2-(methyleneamino)guanidine|C2H6N4|415182|3d|12|11|N -2.0988 0.7455 0|N -1.0632 -1.2916 0|N 0.2947 0.6069 0|N 1.3044 -0.3503 0,2-1|C -0.8982 0.0723 0,0-1,1-1,2-2|C 2.4611 0.2172 0,3-2|H -2.1309 1.7592 4.0E-4,0-1|H -2.9838 0.2502 9.0E-4,0-1|H -1.9857 -1.713 9.0E-4,1-1|H -0.2656 -1.918 5.0E-4,1-1|H 3.3726 -0.4002 0,5-1|H 2.6008 1.3121 1.0E-4,5-1',
  '2-(methyleneamino)oxyacetic acid methyl ester|C4H7NO3|18458602|3d|15|14|O 2.0989 0.718 -0.0033|O -1.3374 -0.2282 -0.0033|O 1.0966 -1.3614 0.0073|N -2.5198 0.5279 0.0035,1-1|C -0.239 0.6617 0.0129,1-1|C 1.0362 -0.1394 0.0058,0-1,2-2,4-1|C 3.3894 0.099 -0.0116,0-1|C -3.525 -0.2775 -0.0113,3-2|H -0.2646 1.2942 -0.8808,4-1|H -0.2694 1.2695 0.9234,4-1|H 4.1453 0.8887 -0.0183,6-1|H 3.511 -0.5112 -0.9117,6-1|H 3.5239 -0.5083 0.8886,6-1|H -4.55 0.1239 -0.0090,7-1|H -3.417 -1.3753 -0.0265,7-1',
  '2-(methyleneamino)oxyacetic acid|C3H5NO3|21642858|3d|12|11|O -0.8595 0.2355 0.0043|O 2.5705 -0.7735 0.0125|O 1.6397 1.3052 -0.0046|N -2.053 -0.503 -0.0064,0-1|C 0.2255 -0.6705 -0.0129,0-1|C 1.523 0.0889 -0.0021,1-1,2-2,4-1|C -3.0462 0.3173 0.0092,3-2|H 0.1846 -1.3067 0.8778,4-1|H 0.183 -1.2772 -0.924,4-1|H 3.4315 -0.3035 0.0204,1-1|H -4.0771 -0.0688 0.0042,6-1|H -2.922 1.4133 0.0277,6-1',
  '2-(methyleneamino)propan-1-ol|C4H9NO|20314813|3d|15|14|O 1.9524 -0.8887 0.134|N -0.81 -0.5988 -0.4503|C -0.0549 0.4238 0.2861,1-1|C 1.3966 0.3836 -0.1774,0-1,2-1|C -0.6917 1.7775 0.0084,2-1|C -1.7925 -1.0974 0.1992,1-2|H -0.0742 0.2192 1.3652,2-1|H 1.9888 1.1524 0.3294,3-1|H 1.473 0.5339 -1.2599,3-1|H -0.6992 2.0018 -1.0641,4-1|H -1.7295 1.8044 0.3574,4-1|H -0.145 2.577 0.5191,4-1|H 2.8757 -0.8785 -0.1709,0-1|H -2.4187 -1.8739 -0.2672,5-1|H -2.0707 -0.7959 1.2234,5-1',
  '2-(methyleneamino)propionic acid|C4H7NO2|18738471|3d|14|13|O 2.0708 0.4856 -0.5315|O 1.2304 -1.3757 0.4665|N -1.3101 -0.5095 0.225|C -0.2703 0.4083 -0.249,2-1|C -0.3624 1.6995 0.5452,3-1|C 1.059 -0.2779 -0.0435,0-1,1-2,3-1|C -2.4175 -0.4303 -0.4127,2-2|H -0.3707 0.6037 -1.3248,3-1|H -0.2121 1.5181 1.6157,4-1|H 0.3985 2.4183 0.2234,4-1|H -1.3433 2.1707 0.4221,4-1|H -3.2589 -1.0823 -0.1308,6-1|H -2.5972 0.2678 -1.2478,6-1|H 2.9435 0.0525 -0.4169,0-1',
  '2-(methylhydrazono)malononitrile|C4H4N4|20644325|3d|12|11|N 1.7755 0.2105 0.048|N 0.5686 0.8194 0.0322,0-1|N -2.8951 1.0165 -0.0183|N 0.0871 -2.4669 -0.0158|C 2.9236 1.0968 -0.0535,0-1|C -0.4803 0.0635 0.0139,1-2|C -1.8141 0.5945 -0.0040,2-3,5-1|C -0.1652 -1.3343 -0.0026,3-3,5-1|H 2.8858 1.6778 -0.9803,4-1|H 3.8466 0.5095 -0.0633,4-1|H 2.9641 1.7875 0.7948,4-1|H 1.8715 -0.3519 0.8947,0-1',
  '2-(methylhydrazono)propionic acid|C4H8N2O2|433790|3d|16|15|O 1.9688 0.4758 -1.2101|O 2.1123 0.5773 1.0809|N -2.0291 -0.1925 0.0611|N -0.8248 0.4137 0.0416,2-1|C 0.201 -0.3783 0.025,3-2|C 0.2066 -1.8825 0.0104,4-1|C -3.1771 0.6912 -0.0559,2-1|C 1.5423 0.2952 0.0471,0-1,1-2,4-1|H 1.2179 -2.26 -0.1648,5-1|H -0.444 -2.2527 -0.7864,5-1|H -0.1461 -2.2566 0.9753,5-1|H -2.1178 -0.7767 0.892,2-1|H -4.0989 0.1023 -0.0727,6-1|H -3.1314 1.2689 -0.9846,6-1|H -3.2273 1.3848 0.7894,6-1|H 2.8521 0.9009 -1.2455,0-1',
  '2-(methylolamino)acetic acid methyl ester|C4H9NO3|12961388|3d|17|16|O -2.154 0.7078 0.0019|O 3.7082 -0.3191 0.0047|O -1.1335 -1.3601 -0.0033|N 1.3329 -0.204 1.0E-4|C 0.1823 0.6887 -0.0087,3-1|C 2.5811 0.5501 0.0015,1-1,3-1|C -1.0795 -0.1377 -0.0029,0-1,2-2,4-1|C -3.4375 0.0744 0.0066,0-1|H 0.1812 1.3179 0.8879,4-1|H 0.183 1.3132 -0.9086,4-1|H 1.3102 -0.7997 -0.8273,3-1|H 2.6522 1.1855 -0.8878,5-1|H 2.6472 1.1789 0.8956,5-1|H -4.2022 0.8557 0.0099,7-1|H -3.5551 -0.5361 0.907,7-1|H -3.5622 -0.5352 -0.8934,7-1|H 4.5017 0.2429 0.0074,1-1',
  '2-(methylolamino)acetic acid|C3H7NO3|85158|3d|14|13|O -3.2085 -0.354 0.0123|O 2.6834 0.685 0.0197|O 1.5958 -1.3097 2.0E-4|N -0.8362 -0.1934 -0.0058|C 0.2975 0.7211 -0.0142,3-1|C -2.0984 0.5366 -0.0013,0-1,3-1|C 1.5665 -0.0856 -0.0109,1-1,2-2,4-1|H 0.2914 1.3482 0.8835,4-1|H 0.2888 1.3472 -0.9126,4-1|H -0.8034 -0.7874 -0.8342,3-1|H -2.1721 1.1683 0.8902,5-1|H -2.1861 1.1666 -0.8931,5-1|H -4.0127 0.1925 0.0166,0-1|H 3.501 0.1435 0.0401,1-1',
  '2-(methylolamino)acetonitrile|C3H6N2O|18319962|3d|12|11|O -2.9076 0.5101 -0.0011|N -0.5448 0.2424 -0.0012|N 2.8912 0.4604 0.0014|C -1.8388 -0.4299 0.0033,0-1,1-1|C 0.546 -0.7228 -0.0022,1-1|C 1.8541 -0.0603 -2.0E-4,2-3,4-1|H -0.4842 0.8294 -0.8331,1-1|H -1.9505 -1.0654 -0.8818,3-1|H -1.9469 -1.0469 0.9016,3-1|H 0.4773 -1.3715 -0.8838,4-1|H 0.4776 -1.3645 0.8842,4-1|H -3.7357 4.0E-4 0.0044,0-1',
  '2-(methylolamino)ethanol|C3H9NO2|61929|3d|15|14|O 2.9981 -0.2439 0.0070|O -3.0037 0.2305 0.0032|N -0.6291 0.3729 -5.0E-4|C 0.6107 -0.3893 -0.0080,2-1|C 1.813 0.5411 -0.0027,0-1,3-1|C -1.789 -0.5114 0.0010,1-1,2-1|H 0.6645 -1.0415 -0.8889,3-1|H 0.6659 -1.0452 0.8699,3-1|H -0.6682 0.9756 -0.8218,2-1|H 1.8137 1.1795 0.8873,4-1|H 1.8256 1.1759 -0.8951,4-1|H -1.791 -1.1511 -0.8882,5-1|H -1.7873 -1.1434 0.8953,5-1|H 3.7491 0.3737 0.0105,0-1|H -3.7317 -0.4142 0.0061,1-1',
  '2-(methylolamino)propionic acid|C4H9NO3|20265860|3d|17|16|O -3.0807 -0.4157 0.0476|O 2.0609 -0.8383 -0.9271|O 1.0866 -1.1796 1.0969|N -0.9386 0.5777 0.2923|C 0.3931 0.708 -0.2956,3-1|C 1.0684 1.9654 0.2351,4-1|C -1.7806 -0.2915 -0.5182,0-1,3-1|C 1.1908 -0.5259 0.069,1-1,2-2,4-1|H 0.3211 0.7905 -1.3875,4-1|H -1.3841 1.4937 0.3428,3-1|H 1.1697 1.9379 1.3264,5-1|H 2.0775 2.0647 -0.1802,5-1|H 0.5041 2.8647 -0.0344,5-1|H -1.9001 0.1122 -1.5295,6-1|H -1.3592 -1.2997 -0.5862,6-1|H -3.5917 -1.0012 -0.5369,0-1|H 2.5861 -1.6393 -0.7154,1-1',
  '2-(methylolammonio)acetate|C3H7NO3|29940055|3d|14|13|O 3.3121 -0.2787 -0.2117|O -2.6322 0.7488 -0.2639|O -1.6857 -1.2997 0.0949|N 0.8577 -0.21 -0.0727|C -0.3325 0.6059 0.2851,3-1|C 2.1654 0.4715 0.1576,0-1,3-1|C -1.6846 -0.0378 0.0107,1-1,2-2,4-1|H 0.8418 -1.0911 0.4587,3-1|H 0.7982 -0.4797 -1.0639,3-1|H -0.2597 0.8275 1.3554,4-1|H -0.2534 1.5421 -0.2786,4-1|H 2.2234 0.7016 1.226,5-1|H 2.1525 1.3983 -0.4244,5-1|H 4.089 0.2712 -0.0128,0-1',
  '2-(methylolcarbamoylamino)acetic acid|C4H8N2O4|422180|3d|18|17|O 3.9282 -0.4268 -0.0055|O 0.7052 -0.6298 -1.178|O -2.0995 1.347 -0.1672|O -3.7145 -0.2362 -0.3476|N -0.3136 -0.2502 0.8735|N 1.8399 0.4717 0.52|C -1.5803 -0.8726 0.5656,4-1|C 0.7399 -0.1786 -0.034,1-2,4-1,5-1|C 3.0732 0.6861 -0.2014,0-1,5-1|C -2.5785 0.0893 -0.0253,2-1,3-2,6-1|H -1.9847 -1.264 1.5031,6-1|H -1.4179 -1.6873 -0.1462,6-1|H -0.1974 0.1759 1.7877,4-1|H 1.7872 0.784 1.4844,5-1|H 2.8764 0.8013 -1.2707,8-1|H 3.5543 1.5872 0.1879,8-1|H 3.9506 -0.5974 0.9514,0-1|H -2.767 1.9529 -0.554,2-1',
  '2-(nitromethoxy)guanidine|C2H6N4O3|20579184|3d|15|14|O 0.0156 -0.0186 0.0288|O 2.7712 -0.2413 -1.1334|O 2.8065 -0.379 1.0653|N 2.3325 0.0179 -0.0063,1-1,2-2|N -1.1624 0.7422 0.0307,0-1|N -3.4805 0.4672 -0.0099|N -2.1904 -1.4194 -0.0381|C 1.1132 0.8748 0.067,0-1,3-1|C -2.2057 -0.0439 -0.0040,4-2,5-1,6-1|H 1.1211 1.547 -0.797,7-1|H 1.1463 1.4333 1.0076,7-1|H -3.6443 1.4679 0.0123,5-1|H -4.294 -0.1379 -0.0373,5-1|H -1.3164 -1.9339 -0.0385,6-1|H -3.0493 -1.958 -0.0644,6-1',
  '2-(nitromethyl)guanidine|C2H6N4O2|23453391|3d|14|13|O -2.4134 0.0647 -1.1141|O -2.4043 -0.4036 1.0394|N 0.4928 -0.4376 -0.055|N -1.8924 0.0484 0.0079,0-1,1-2|N 2.7439 -1.0001 -0.1724|N 2.2393 1.1941 0.183|C -0.5058 0.6083 0.1238,2-1,3-1|C 1.7399 -0.0743 -0.0126,2-2,4-1,5-1|H -0.4276 1.3866 -0.6441,6-1|H -0.4448 1.0649 1.1183,6-1|H 2.5329 -1.9801 -0.3261,4-1|H 3.7216 -0.7326 -0.1425,4-1|H 1.6358 1.997 0.3204,5-1|H 3.2389 1.366 0.1977,5-1',
  '2-(nitromethyl)propane-1,3-diol|C4H9NO4|20496077|3d|18|17|O 1.9628 1.8676 0.4233|O 2.2029 -1.429 -0.7157|O -2.2648 0.806 -0.8263|O -2.5276 -0.5051 0.9247|N -1.8939 -0.1043 -0.0662,2-1,3-2|C 0.5084 -0.072 0.3905|C -0.6169 -0.7748 -0.3729,4-1,5-1|C 0.9218 1.234 -0.3103,0-1,5-1|C 1.7074 -1.0224 0.5527,1-1,5-1|H 0.181 0.1804 1.4088,5-1|H -0.4742 -0.7529 -1.4586,6-1|H -0.7344 -1.8189 -0.0612,6-1|H 1.2819 1.0439 -1.3269,7-1|H 0.0839 1.935 -0.3644,7-1|H 1.407 -1.9191 1.1059,8-1|H 2.5209 -0.5434 1.107,8-1|H 2.1922 2.6834 -0.0536,0-1|H 2.9492 -2.0302 -0.5512,1-1',
  '2-(nitromethylene)malononitrile|C4HN3O2|21234992|3d|10|9|O -2.1909 0.3843 1.101|O -2.1905 0.3829 -1.1013|N -1.6512 0.5629 -2.0E-4,0-1,1-2|N 3.1989 0.749 -5.0E-4|N 0.0424 -2.3954 3.0E-4|C -0.3026 1.0106 -1.0E-4,2-1|C 0.6897 0.1115 3.0E-4,5-2|C 2.0735 0.4654 4.0E-4,3-3,6-1|C 0.3306 -1.2711 2.0E-4,4-3,6-1|H -0.2226 2.0879 -1.0E-4,5-1',
  '2-(nitrosocarbamoylamino)propionic acid|C4H7N3O4|19073379|3d|18|17|O -2.2117 1.7845 -0.0728|O -3.7211 0.1913 0.4724|O 1.1232 -1.4244 0.8671|O 4.2607 0.8429 -0.2815|N -0.1908 0.1181 -0.2596|N 2.0912 0.3912 -0.2072|N 3.4461 0.0278 0.1627,3-2,5-1|C -1.4533 -0.5135 0.021,4-1|C -1.7927 -1.522 -1.0662,7-1|C -2.574 0.502 0.169,0-1,1-2,7-1|C 1.0225 -0.398 0.195,2-2,4-1,5-1|H -1.3679 -1.0275 0.9859,7-1|H -1.8952 -1.0317 -2.0412,8-1|H -1.0109 -2.2837 -1.1572,8-1|H -2.7383 -2.031 -0.8514,8-1|H -0.1773 0.9602 -0.8273,4-1|H 1.9817 1.2334 -0.7611,5-1|H -2.9655 2.404 0.0283,0-1',
  '2-(nitrosomethyl)guanidine|C2H6N4O|21475714|3d|13|12|O 2.9675 3.0E-4 -0.4963|N -0.2242 0.5197 0.0909|N -2.5048 0.9042 -0.1299|N -1.8215 -1.2689 -0.0495|N 2.1581 0.246 0.4053,0-2|C -1.4314 0.0516 -0.0215,1-2,2-1,3-1|C 0.8563 -0.4529 0.2011,1-1,4-1|H 0.7296 -1.0928 1.0809,6-1|H 0.9274 -1.0723 -0.7003,6-1|H -2.3769 1.9103 -0.1247,2-1|H -3.4526 0.5549 -0.2187,2-1|H -1.1558 -2.0304 0.0178,3-1|H -2.7991 -1.5233 -0.1412,3-1',
  '2-(nitrosomethylamino)acetic acid|C3H6N2O3|23619038|3d|14|13|O -3.2138 0.6558 0.1224|O -2.1005 -1.3218 0.0132|O 3.5978 -0.0945 0.5287|N 0.3105 -0.1691 -0.1267|N 2.7663 -0.2836 -0.3664,2-2|C -0.8323 0.7278 -0.0139,3-1|C 1.5592 0.5833 -0.2107,3-1,4-1|C -2.0872 -0.098 0.0534,0-1,1-2,5-1|H -0.8996 1.3762 -0.8939,5-1|H -0.7672 1.3322 0.897,5-1|H 0.3422 -0.7788 0.691,3-1|H 1.6957 1.2124 0.677,6-1|H 1.557 1.2282 -1.0964,6-1|H -4.0234 0.1025 0.147,0-1',
  '2-(nitrosomethylamino)acetonitrile|C3H5N3O|23618099|3d|12|11|O -3.2791 -0.2797 -0.4893|N 0.0101 -0.1705 0.151|N -2.4413 -0.3117 0.4192,0-2|N 3.4282 -0.5393 -0.042|C -1.2578 0.5533 0.1293,1-1,2-1|C 1.1286 0.7289 -0.1007,1-1|C 2.4112 0.019 -0.0674,3-3,5-1|H -1.4134 1.0394 -0.8412,4-1|H -1.2718 1.3225 0.9093,4-1|H -0.0079 -0.8957 -0.5669,1-1|H 1.1482 1.5214 0.6568,5-1|H 1.0141 1.2115 -1.0786,5-1',
  '2-(nitrosomethylamino)ethanol|C3H8N2O2|23620076|3d|15|14|O 3.5544 -0.2742 0.121|O -3.3161 -0.1059 0.5294|N -0.0568 0.4005 -0.0799|N -2.5137 0.2891 -0.3242,1-2|C 1.1732 -0.3773 -0.0796,2-1|C 2.3803 0.5272 0.1099,0-1,4-1|C -1.2213 -0.4593 -0.2765,2-1,3-1|H 1.2855 -0.9247 -1.024,4-1|H 1.159 -1.1308 0.7181,4-1|H 2.3236 1.0681 1.0606,5-1|H 2.4622 1.2521 -0.7069,5-1|H -0.1452 0.8966 0.807,2-1|H -1.2868 -1.2136 0.5167,6-1|H -1.1565 -0.9744 -1.2412,6-1|H 4.3089 0.327 0.2427,0-1',
  '2-(phosphinomethyl)-3-phosphinooxy-propionaldehyde|C4H10O2P2|20871301|3d|18|17|P 0.2046 2.7815 -0.0852|P -3.052 -0.7265 -0.3193|O -1.4687 -0.3848 -0.3872,1-1|O 2.087 -1.4251 -0.6455|C 0.6776 0.0837 0.6565|C 0.9604 1.1286 -0.4321,0-1,4-1|C -0.8084 -0.2363 0.8632,2-1,4-1|C 1.3995 -1.2211 0.3498,3-2,4-1|H 1.0939 0.425 1.6137,4-1|H 0.6123 0.7794 -1.4111,5-1|H 2.0433 1.2757 -0.525,5-1|H -0.9159 -1.1561 1.455,6-1|H -1.2762 0.5777 1.4333,6-1|H 1.2932 -2.008 1.1175,7-1|H -1.1358 2.4325 -0.375,0-1|H 0.4664 3.3655 -1.3472,0-1|H -3.5207 0.5608 0.0359,1-1|H -3.3457 -0.58 -1.6956,1-1',
  '2-(propylamino)guanidine|C4H12N4|18956235|3d|20|19|N -0.2097 -0.1659 -0.118|N 0.8699 0.6415 -0.0409,0-1|N 3.196 0.7272 0.0732|N 2.2355 -1.3426 0.0208|C -2.6251 -0.527 0.0178|C -1.4984 0.5015 -0.0412,0-1,4-1|C -3.9874 0.1467 0.0771,4-1|C 2.0192 0.0185 0.0112,1-2,2-1,3-1|H -2.5888 -1.1777 -0.8644,4-1|H -2.5032 -1.1688 0.8989,4-1|H -1.5369 1.1326 0.8549,5-1|H -1.6308 1.1541 -0.9123,5-1|H -4.7808 -0.6061 0.1191,6-1|H -4.0733 0.7806 0.9654,6-1|H -4.1563 0.769 -0.8076,6-1|H -0.1535 -0.7652 -0.9407,0-1|H 3.1972 1.7414 0.0767,2-1|H 4.0948 0.2595 0.1151,2-1|H 1.4627 -1.9985 -0.0108,3-1|H 3.1723 -1.7286 0.0641,3-1',
  '2-(propylaminooxy)guanidine|C4H12N4O|21120662|3d|21|20|O 0.1486 0.3801 0.3824|N -0.8957 1.3511 0.1093,0-1|N 1.3136 0.7012 -0.3231,0-1|N 3.5243 -0.1806 -0.5891|N 2.0237 -1.2311 0.778|C -2.4673 -0.4034 -0.5538|C -2.1297 0.673 0.4747,1-1,5-1|C -3.7663 -1.1139 -0.2059,5-1|C 2.2489 -0.1765 -0.0727,2-2,3-1,4-1|H -2.562 0.0451 -1.5502,5-1|H -1.6672 -1.1511 -0.6114,5-1|H -2.0565 0.2421 1.4809,6-1|H -2.9372 1.4135 0.5025,6-1|H -3.9928 -1.8785 -0.9555,7-1|H -3.6955 -1.6051 0.7699,7-1|H -4.6034 -0.409 -0.1764,7-1|H -0.6851 2.0511 0.8201,1-1|H 3.8312 0.5407 -1.2327,3-1|H 4.1933 -0.9016 -0.3422,3-1|H 1.1261 -1.3571 1.2329,4-1|H 2.7458 -1.9152 0.9757,4-1',
  '2-(propylideneamino)guanidine|C4H10N4|249616|3d|18|17|N 0.2686 -0.2252 0.1778|N -0.7999 0.6623 0.0957,0-1|N -3.1824 0.6405 -0.1703|N -2.0111 -1.3213 -0.1207|C 2.6824 -0.3215 0.4357|C 3.6084 0.0983 -0.6893,4-1|C 1.3784 0.4174 0.3279,0-2,4-1|C -1.9444 0.0495 -0.057,1-2,2-1,3-1|H 3.1325 -0.0716 1.4017,4-1|H 2.505 -1.4012 0.4032,4-1|H 4.5658 -0.4258 -0.6125,5-1|H 3.1676 -0.131 -1.6652,5-1|H 3.8035 1.1755 -0.6583,5-1|H 1.4191 1.5204 0.39,6-1|H -3.2862 1.6489 -0.1406,2-1|H -4.0245 0.0876 -0.2876,2-1|H -2.8954 -1.8031 -0.2399,3-1|H -1.1756 -1.8922 -0.0517,3-1',
  '2-(trihydroxymethyl)acrylamide|C4H7NO4|19826679|3d|16|15|O -1.266 -0.9464 1.1684|O -2.2184 0.8342 0.0161|O -1.2794 -0.9213 -1.1843|O 2.5832 0.3698 1.0E-4|N 1.3517 -1.5491 -4.0E-4|C -1.164 -0.1276 0,0-1,1-1,2-1|C 0.1875 0.5916 0,5-1|C 1.4836 -0.1806 -2.0E-4,3-2,4-1,6-1|C 0.3218 1.9296 3.0E-4,6-2|H -0.5382 2.5909 0,8-1|H 1.2874 2.4249 3.0E-4,8-1|H -2.1309 -1.3873 1.1235,0-1|H -3.0518 0.3341 0.0157,1-1|H -2.1438 -1.3635 -1.1387,2-1|H 0.4551 -2.0239 -7.0E-4,4-1|H 2.1724 -2.1459 -4.0E-4,4-1',
  '2-(trioxidanyl)propane|C3H8O3|18339922|3d|14|13|O -0.2319 0.1552 -0.8147|O -1.4338 -0.4737 -0.2956,0-1|O -2.1578 0.4442 0.5631,1-1|C 0.7199 0.0656 0.2412,0-1|C 1.323 -1.3307 0.2544,3-1|C 1.7805 1.1394 0.0517,3-1|H 0.241 0.2556 1.2088,3-1|H 1.7861 -1.565 -0.7106,4-1|H 2.0802 -1.4287 1.0384,4-1|H 0.5513 -2.0887 0.4252,4-1|H 2.2901 1.0201 -0.9108,5-1|H 2.5279 1.1084 0.8504,5-1|H 1.3193 2.1329 0.0423,5-1|H -1.9349 -0.0029 1.3969,2-1',
  '2-(vinylamino)acetamide|C4H8N2O|18794948|3d|15|14|O 1.5655 1.3282 0.0041|N -0.8396 0.0814 0.0088|N 2.7286 -0.6546 -0.0132|C 0.3318 -0.757 0.0073,1-1|C 1.575 0.1006 0,0-2,2-1,3-1|C -2.1112 -0.3977 0.0104,1-1|C -3.2501 0.2991 -0.0174,5-2|H 0.349 -1.391 0.9011,3-1|H 0.3422 -1.3971 -0.8823,3-1|H -0.7271 1.0902 -0.0142,1-1|H -2.1573 -1.4823 0.0343,5-1|H 2.7133 -1.6695 -0.0164,2-1|H 3.6417 -0.2122 -0.0197,2-1|H -4.2078 -0.2098 -0.0142,6-1|H -3.2472 1.3833 -0.0435,6-1',
  '2-(vinylamino)acetic acid|C4H7NO2|14162523|3d|14|13|O 2.7144 -0.6322 0.0272|O 1.549 1.3187 -0.0041|N -0.8282 0.0758 -0.0011|C 0.338 -0.7652 -0.032,2-1|C 1.569 0.0947 -0.0074,0-1,1-2,3-1|C -2.1033 -0.3973 0.0092,2-1|C -3.2389 0.3055 0.0082,5-2|H 0.351 -1.3651 -0.9478,3-1|H 0.3549 -1.421 0.8449,3-1|H -0.7135 1.0846 -0.0115,2-1|H -2.1541 -1.4819 0.0155,5-1|H -4.1991 -0.1985 0.0156,6-1|H -3.2306 1.39 2.0E-4,6-1|H 3.5106 -0.0596 0.0503,0-1',
  '2-(vinylamino)ethanehydroxamic acid|C4H8N2O2|20135708|3d|16|15|O 1.0584 1.3176 0.0028|O 3.4395 0.0373 -0.0097|N -1.325 0.0784 0.0139|N 2.2313 -0.6725 -6.0E-4,1-1|C -0.1584 -0.7669 -5.0E-4,2-1|C 1.0874 0.0891 0.0051,0-2,3-1,4-1|C -2.5992 -0.3933 0.0033,2-1|C -3.734 0.3104 -0.0142,6-2|H -0.1496 -1.3929 -0.9001,4-1|H -0.1443 -1.4142 0.8837,4-1|H -1.2069 1.0867 0.0109,2-1|H -2.6516 -1.4779 0.0064,6-1|H 2.2862 -1.6773 0.1204,3-1|H -4.6946 -0.1929 -0.0231,7-1|H -3.7248 1.395 -0.0199,7-1|H 3.6305 0.0392 -0.963,1-1',
  '2-(vinylamino)ethanol|C4H9NO|22267084|3d|15|14|O 2.2315 -0.9702 0.194|N -0.4145 0.0126 -0.1571|C 0.6837 0.8663 0.2318,1-1|C 1.9866 0.3273 -0.3341,0-1,2-1|C -1.7074 0.2532 0.1761,1-1|C -2.78 -0.4892 -0.1107,4-2|H 0.7441 0.8972 1.3261,2-1|H 0.5188 1.8855 -0.1351,2-1|H 2.8203 0.979 -0.0553,3-1|H 1.9423 0.2542 -1.4258,3-1|H -0.2209 -0.8325 -0.6852,1-1|H -1.8383 1.1682 0.7458,4-1|H 3.0718 -1.2784 -0.1859,0-1|H -3.7666 -0.1827 0.2188,5-1|H -2.6931 -1.4107 -0.6761,5-1',
  '2-(vinylideneamino)ethanol|C4H7NO|22722335|3d|13|12|O -2.3245 0.7798 -0.2274|N 0.3901 0.2702 0.3593|C -0.4763 -0.7493 -0.2388,1-1|C -1.9076 -0.5089 0.2048,0-1,2-1|C 1.5282 0.1594 0.0939,1-2|C 2.7901 0.0488 -0.1919,4-2|H -0.4238 -0.6856 -1.3339,2-1|H -0.1672 -1.757 0.0674,2-1|H -1.9909 -0.5503 1.2957,3-1|H -2.5748 -1.2578 -0.2327,3-1|H -3.2427 0.8971 0.0707,0-1|H 3.1451 -0.7646 -0.8137,5-1|H 3.5064 0.7686 0.1863,5-1',
  '2-(vinylideneamino)ethylamine|C4H8N2|22722336|3d|14|13|N 2.9292 0.4474 -0.0109|N -0.6351 -0.6198 8.0E-4|C 1.7905 -0.4618 -0.0022,0-1|C 0.4862 0.3222 0.0222,1-1,2-1|C -1.6959 -0.1162 -0.0027,1-2|C -2.8749 0.4282 -0.0072,4-2|H 1.8525 -1.1213 0.8709,2-1|H 1.8307 -1.0983 -0.8931,2-1|H 0.4448 0.9448 0.9268,3-1|H 0.4412 0.9903 -0.8494,3-1|H 3.7931 -0.0921 0.0238,0-1|H 2.9172 1.0216 0.8311,0-1|H -2.9844 1.5058 0.0257,5-1|H -3.7663 -0.1868 -0.0449,5-1',
  '2-[(1,2-diamino-2-imino-ethylidene)amino]acetic acid|C4H8N4O2|10654325|3d|18|17|O -3.6414 -0.4613 -0.0039|O -2.4365 1.4689 0.0115|N -0.0933 0.1155 -0.0021|N 1.268 -1.885 -0.0157|N 2.7602 0.7299 -1.181|N 2.6787 0.6607 1.1965|C -1.3092 -0.6879 -0.0243,2-1|C 1.019 -0.5363 2.0E-4,2-2,3-1|C 2.238 0.3474 0.0218,4-1,5-2,7-1|C -2.4834 0.248 -0.0030,0-1,1-2,6-1|H -1.3679 -1.3287 0.8624,6-1|H -1.3641 -1.2842 -0.9416,6-1|H 2.2147 -2.2504 -0.0125,3-1|H 0.5175 -2.5667 -0.0328,3-1|H 3.5809 1.3237 -1.2321,4-1|H 2.3489 0.4351 -2.0604,4-1|H 3.5052 1.2594 1.0909,5-1|H -4.4287 0.1239 0.0088,0-1',
  '2-[(2-amino-1-nitro-ethyl)-hydroxy-amino]ethanol|C4H11N3O4|20221337|3d|22|21|O 0.7608 -1.9631 0.0539|O 3.9428 0.5081 -0.3176|O -1.2124 1.9935 -0.7708|O -1.2496 1.2782 1.3101|N 0.4655 -0.5577 0.2928,0-1|N -1.1142 1.1074 0.0908,2-1,3-2|N -3.2636 -0.7915 -0.4113|C -0.8279 -0.3169 -0.3642,4-1,5-1|C -1.971 -1.2248 0.1183,6-1,7-1|C 1.5819 0.127 -0.363,4-1|C 2.8876 -0.1603 0.3609,1-1,9-1|H -0.7554 -0.3111 -1.459,7-1|H -2.0322 -1.2377 1.2131,8-1|H -1.7907 -2.2564 -0.2049,8-1|H 1.438 1.2142 -0.3642,9-1|H 1.6718 -0.1639 -1.4187,9-1|H 3.1266 -1.2284 0.3737,10-1|H 2.8528 0.2058 1.3927,10-1|H -3.9834 -1.4549 -0.1277,6-1|H -3.2392 -0.8136 -1.43,6-1|H 0.8002 -2.2772 0.9734,0-1|H 4.7623 0.3163 0.1695,1-1',
  '2-[(2-amino-1-nitro-ethyl)amino]ethanol|C4H11N3O3|20221326|3d|21|20|O 4.189 0.2496 0.1203|O -2.2516 -1.3668 0.9662|O -1.8142 -1.1186 -1.1762|N 0.5829 -0.4591 -0.1007|N -1.6477 -0.8416 0.0207,1-1,2-2|N -2.2971 2.0114 0.0801|C -0.6212 0.2196 0.3804,3-1,4-1|C -0.9703 1.5393 -0.3134,5-1,6-1|C 1.8013 0.2549 0.2621,3-1|C 3.0288 -0.4887 -0.2395,0-1,8-1|H -0.6253 0.3093 1.4734,6-1|H 0.547 -0.552 -1.1167,3-1|H -0.2355 2.3086 -0.0534,7-1|H -0.9523 1.4295 -1.4041,7-1|H 1.8712 0.3674 1.3511,8-1|H 1.8112 1.2671 -0.1588,8-1|H 3.0105 -0.5918 -1.3298,9-1|H 3.0974 -1.4849 0.2103,9-1|H -2.4713 2.9206 -0.3462,5-1|H -2.3215 2.1587 1.0884,5-1|H 4.9569 -0.2466 -0.2109,0-1',
  '2-[(2-amino-2-hydroxy-ethyl)amino]acetic acid|C4H10N2O3|22901854|3d|19|18|O -2.4783 1.2611 -0.5468|O 3.5837 -0.6622 -0.254|O 2.5102 1.2398 0.3606|N 0.0092 0.0867 0.1414|N -3.6426 -0.6917 0.1376|C -1.2051 -0.71 -0.0242,3-1|C -2.4443 0.123 0.3091,0-1,4-1,5-1|C 1.1924 -0.711 -0.1419,3-1|C 2.4748 0.0642 0.0182,1-1,2-2,7-1|H -1.2635 -1.0577 -1.0641,5-1|H -1.1702 -1.5898 0.6303,5-1|H -2.3939 0.4785 1.3442,6-1|H -0.0243 0.889 -0.4872,3-1|H 1.1606 -1.0815 -1.173,7-1|H 1.243 -1.5615 0.5475,7-1|H -4.4662 -0.1202 0.3205,4-1|H -3.7145 -0.99 -0.8343,4-1|H -3.3319 1.7009 -0.395,0-1|H 4.404 -0.1357 -0.1432,1-1',
  '2-[(2-amino-2-imino-ethyl)amino]acetic acid|C4H9N3O2|10488393|3d|18|17|O 3.5843 -0.4646 -0.0286|O 2.2583 1.3799 0.0151|N -0.0171 -0.0284 0.0047|N -2.9211 0.3491 -1.1931|N -2.9199 0.3376 1.1588|C -1.1762 -0.909 0.0085,2-1|C 1.2212 -0.796 0.0025,2-1|C -2.41 -0.0301 0.0214,3-1,4-2,5-1|C 2.3807 0.1615 0.0107,0-1,1-2,6-1|H -1.1874 -1.541 0.9037,5-1|H -1.1962 -1.5523 -0.8784,5-1|H -0.0463 0.5624 -0.827,2-1|H 1.292 -1.4179 -0.8961,6-1|H 1.2903 -1.4194 0.9002,6-1|H -3.7418 0.942 -1.2555,3-1|H -2.4964 0.0573 -2.0671,3-1|H -3.7387 0.9284 0.9768,4-1|H 4.3287 0.1742 -0.0413,0-1',
  '2-[(2-amino-2-keto-ethyl)-nitro-amino]acetamide|C4H8N4O4|535699|3d|20|19|O -1.5733 1.2036 1.3096|O 2.104 0.7593 1.2288|O -1.77 -1.6944 -0.4001|O -0.0152 -2.5098 0.6504|N 0.0649 -0.4165 -0.166|N -0.6119 -1.6228 0.0282,2-1,3-2,4-1|N -2.8648 1.6207 -0.5439|N 3.3458 0.9367 -0.6959|C -0.6856 0.6326 -0.8618,4-1|C 1.4256 -0.5259 -0.6992,4-1|C -1.726 1.1763 0.0904,0-2,6-1,8-1|C 2.3067 0.4401 0.0593,1-2,7-1,9-1|H -0.0419 1.4889 -1.1029,8-1|H -1.1243 0.2839 -1.8045,8-1|H 1.869 -1.5164 -0.536,9-1|H 1.4567 -0.3439 -1.7803,9-1|H -3.6404 2.0039 -0.0137,6-1|H -2.9735 1.5918 -1.5525,6-1|H 4.0055 1.5995 -0.3021,7-1|H 3.499 0.661 -1.6605,7-1',
  '2-[(2-amino-2-keto-ethyl)amino]-2-keto-acetic acid|C4H6N2O4|43444907|3d|16|15|O 1.9105 0.4796 -1.317|O -0.777 -1.614 0.0236|O -3.0988 -0.6179 -0.5106|O -2.3807 1.4638 0.103|N 0.0819 0.4581 0.6779|N 3.6123 -0.2219 0.0607|C 1.424 0.0431 1.0147,4-1|C 2.311 0.1479 -0.2046,0-2,5-1,6-1|C -0.8819 -0.4127 0.2166,1-2,4-1|C -2.2014 0.274 -0.0643,2-1,3-2,8-1|H 1.7968 0.7063 1.8007,6-1|H 1.4148 -0.991 1.3738,6-1|H -0.1476 1.443 0.7766,4-1|H 3.9174 -0.5066 0.986,5-1|H 4.3163 -0.2143 -0.6699,5-1|H -2.778 -1.5423 -0.5843,2-1',
  '2-[(2-amino-2-keto-ethyl)amino]acetamide|C4H9N3O2|5051771|3d|18|17|O -2.3712 1.2055 0.6039|O 2.3763 1.2031 -0.6045|N -8.0E-4 -0.0049 -0.0096|N -3.5271 -0.4597 -0.4774|N 3.5222 -0.4594 0.4914|C -1.1992 -0.8294 0.0427,2-1|C 1.1992 -0.8304 -0.0489,2-1|C -2.3991 0.0882 0.0922,0-2,3-1,5-1|C 2.3996 0.0871 -0.0898,1-2,4-1,6-1|H -1.2622 -1.4805 -0.8365,5-1|H -1.2174 -1.4482 0.9467,5-1|H 1.2541 -1.4688 0.84,6-1|H 1.2248 -1.4619 -0.9441,6-1|H -0.032 0.581 -0.8445,2-1|H -4.4004 0.0562 -0.5036,3-1|H -3.5356 -1.3891 -0.885,3-1|H 4.3952 0.0566 0.5243,4-1|H 3.5271 -1.388 0.9012,4-1',
  '2-[(2-amino-2-keto-ethyl)amino]acetic acid|C4H8N2O3|11819113|3d|17|16|O 3.5794 0.5699 -0.041|O -2.3981 -1.2777 -0.3241|O 2.3238 -1.296 0.2817|N -0.0025 -0.0048 -0.0056|N -3.5128 0.5825 0.4343|C -1.1934 0.8106 -0.194,3-1|C 1.2063 0.7954 -0.1518,3-1|C -2.4034 -0.0819 -0.0397,1-2,4-1,5-1|C 2.4006 -0.098 0.0403,0-1,2-2,6-1|H -1.2306 1.6213 0.5425,5-1|H -1.2252 1.2417 -1.2007,5-1|H 1.2422 1.5881 0.6029,6-1|H 1.2639 1.227 -1.1566,6-1|H -0.021 -0.4165 0.928,3-1|H -4.3904 0.094 0.5779,4-1|H -3.503 1.5736 0.6529,4-1|H 4.3469 -0.0233 0.1047,0-1',
  '2-[(2-amino-2-keto-ethyl)ammonio]acetate|C4H8N2O3|28897654|3d|17|16|O -2.4389 1.2959 -0.2896|O 3.5551 -0.5938 -0.3795|O 2.4433 1.2653 0.3472|N -0.0035 0.0251 -0.0601|N -3.6368 -0.6269 0.1098|C -1.2453 -0.7614 0.1336,3-1|C 1.2523 -0.7453 0.154,3-1|C -2.4723 0.0943 -0.0411,0-2,4-1,5-1|C 2.5462 0.0467 0.0257,1-1,2-2,6-1|H 0.0043 0.4241 -1.0091,3-1|H -0.0109 0.8303 0.5815,3-1|H -1.2448 -1.5694 -0.6048,5-1|H -1.2255 -1.1713 1.1485,5-1|H 1.204 -1.1646 1.165,6-1|H 1.2444 -1.5652 -0.5726,6-1|H -3.6368 -1.6209 0.3154,4-1|H -4.543 -0.1798 0.0188,4-1',
  '2-[(2-ammonioacetyl)amino]acetate|C4H8N2O3|1548897|3d|17|16|O 1.7007 1.3279 0.4662|O -2.5765 -1.1352 0.6693|O -3.1637 0.489 -0.8306|N 0.054 -0.2151 -0.081|N 3.7476 -0.3844 -0.1881|C 2.3484 -0.8495 -0.3429,4-1|C 1.3636 0.2184 0.0618,0-2,3-1,5-1|C -1.0733 0.6261 0.2436,3-1|C -2.4008 -0.0771 0.0018,1-1,2-2,7-1|H 2.2137 -1.1137 -1.3955,5-1|H 2.2335 -1.7341 0.2895,5-1|H -0.1231 -1.1555 -0.4233,3-1|H -0.9967 0.9117 1.2987,7-1|H -0.9962 1.5418 -0.3533,7-1|H 3.9374 0.4419 -0.7707,4-1|H 4.4152 -1.1161 -0.4653,4-1|H 3.9557 -0.1316 0.7872,4-1',
  '2-[(2-hydrazino-2-keto-acetyl)amino]acetic acid|C4H7N3O4|3996242|3d|18|17|O -0.254 -1.531 1.0809|O 1.9345 1.3101 0.5945|O -2.7495 -1.1277 -0.2403|O 3.8588 0.2275 0.072|N 0.3862 -0.2708 -0.7932|N -1.9991 1.0744 0.0737|N -3.245 1.6504 -0.0576,5-1|C 1.7896 -0.6095 -0.8294,4-1|C -0.4782 -0.7676 0.1553,0-2,4-1|C -1.8852 -0.2901 -0.0352,2-2,5-1,8-1|C 2.642 0.3343 -0.0208,1-1,3-2,7-1|H 2.1083 -0.5619 -1.8743,7-1|H 1.9239 -1.6218 -0.4367,7-1|H 0.034 0.3688 -1.4997,4-1|H -1.2043 1.6794 0.255,5-1|H -3.1775 2.3333 -0.8112,6-1|H -3.4147 2.1861 0.7927,6-1|H 2.511 1.9098 1.1144,1-1',
  '2-[(2-hydroxy-1-methylol-ethylidene)amino]guanidine|C4H10N4O2|253216|3d|20|19|O -2.9143 1.1025 0.7966|O -1.4753 -1.9248 0.7023|N 0.0679 0.5865 -0.2032|N 1.0454 -0.4008 -0.1906,2-1|N 3.4107 -0.633 0.1223|N 2.4287 1.4266 0.2496|C -1.1269 0.1342 -0.4357,2-2|C -2.3764 0.9894 -0.5052,0-1,6-1|C -1.2965 -1.3623 -0.5815,1-1,6-1|C 2.2368 0.0817 0.0455,3-2,4-1,5-1|H -2.1084 1.9883 -0.8603,7-1|H -3.1182 0.5574 -1.1817,7-1|H -0.4802 -1.8621 -1.1093,8-1|H -2.2044 -1.5606 -1.16,8-1|H -3.236 0.223 1.0588,0-1|H -0.6343 -1.8304 1.1813,1-1|H 4.2968 -0.1773 0.3105,4-1|H 3.4209 -1.6388 -0.0079,4-1|H 3.3504 1.8078 0.4328,5-1|H 1.6524 2.0787 0.2221,5-1',
  '2-[(2-hydroxyethylamino)oxyamino]ethanol|C4H12N2O3|21279602|3d|21|20|O -4.0E-4 -0.1553 4.0E-4|O 3.9523 1.0041 0.2672|O -3.9516 1.0048 -0.2675|N 0.9964 -0.9814 -0.6577,0-1|N -0.997 -0.9823 0.6579,0-1|C 2.1436 -0.1046 -0.8376,3-1|C -2.1428 -0.1037 0.8374,4-1|C 2.8311 0.1598 0.4923,1-1,5-1|C -2.8316 0.1587 -0.4923,2-1,6-1|H 2.8564 -0.5816 -1.5207,5-1|H 1.8569 0.8393 -1.3183,5-1|H -1.8547 0.8408 1.3161,6-1|H -2.8554 -0.5786 1.522,6-1|H 3.186 -0.7727 0.9442,7-1|H 2.1647 0.664 1.1999,7-1|H -3.1882 -0.7743 -0.9418,8-1|H -2.1656 0.6606 -1.2017,8-1|H 0.5482 -1.1221 -1.5625,3-1|H -0.549 -1.1231 1.5628,4-1|H 4.3754 1.1527 1.13,1-1|H -4.3756 1.1522 -1.1301,2-1',
  '2-[(E)-(2-amino-2-keto-ethylidene)amino]oxyacetic acid|C4H6N2O4|23213559|3d|16|15|O -0.5876 0.282 0.1383|O -3.9713 -0.7551 -0.408|O -3.1383 1.1484 0.5249|O 3.3719 -1.0284 0.6168|N 0.6336 -0.3493 -0.1326,0-1|N 3.7145 0.8146 -0.7629|C -1.634 -0.5869 -0.2686,0-1|C -2.9653 0.0557 0.0061,1-1,2-2,6-1|C 1.5838 0.4357 0.235,4-2|C 2.9928 -0.0166 0.0511,3-2,5-1,8-1|H -1.5509 -0.7771 -1.3442,6-1|H -1.5726 -1.5226 0.2973,6-1|H 1.4496 1.434 0.6844,8-1|H 3.3111 1.6429 -1.1892,5-1|H 4.6898 0.6263 -0.9694,5-1|H -4.8531 -0.3592 -0.2407,1-1',
  '2-[(E)-2-aminovinyl]iminoacetonitrile|C4H5N3|21564699|3d|12|11|N 3.5408 -0.0026 7.0E-4|N -0.1147 -0.2016 -8.0E-4|N -3.4099 -0.4223 5.0E-4|C 2.2519 -0.4279 -3.0E-4,0-1|C 1.1446 0.321 -1.0E-4,1-1,3-2|C -1.0566 0.6699 -2.0E-4,1-2|C -2.3561 0.0636 2.0E-4,2-3,5-1|H 2.186 -1.5109 -0.0014,3-1|H 1.255 1.404 0.0010,4-1|H 4.2923 -0.6807 7.0E-4,0-1|H 3.7482 0.9881 0.0020,0-1|H -0.9679 1.7687 0.0010,5-1',
  '2-[(E)-2-ketoethylideneamino]oxyethanehydroxamic acid|C4H6N2O4|21569806|3d|16|15|O -0.2847 0.2014 -0.0027|O 2.1431 1.3305 -0.0067|O 4.5034 -0.0066 0.0162|O -4.8008 0.3932 0.0088|N 3.2633 -0.6542 0.0035,2-1|N -1.4606 -0.5648 -0.0053,0-1|C 0.8206 -0.6787 -0.0099,0-1|C 2.122 0.0993 -0.0075,1-2,4-1,6-1|C -2.4687 0.233 0.0013,5-2|C -3.8377 -0.3531 0.0024,3-2,8-1|H 0.7966 -1.3165 0.8812,6-1|H 0.7944 -1.3052 -0.909,6-1|H 3.2838 -1.6659 0.0751,4-1|H -2.4093 1.334 0.0074,8-1|H 4.9977 -0.5858 0.6203,2-1|H -3.8902 -1.4531 -0.0030,9-1',
  '2-[(E)-3-nitroallyl]guanidine|C4H8N4O2|18999157|3d|18|17|O 3.045 1.0507 -0.6388|O 3.9133 -0.4123 0.7601|N -1.6003 0.4428 0.0274|N -3.7817 1.0265 0.553|N -3.4324 -1.0924 -0.2109|N 2.9695 0.0634 0.1095,0-1,1-2|C -0.68 -0.586 -0.4571,2-1|C 0.712 -0.0385 -0.4803,6-1|C -2.853 0.1159 0.1069,2-2,3-1,4-1|C 1.7076 -0.5702 0.2301,5-1,7-2|H -0.7285 -1.4747 0.1847,6-1|H -0.9444 -0.884 -1.479,6-1|H 0.8338 0.8221 -1.1335,7-1|H 1.6827 -1.4192 0.8959,9-1|H -3.5067 1.9637 0.8262,3-1|H -4.7653 0.7899 0.623,3-1|H -2.8925 -1.8768 -0.5581,4-1|H -4.4313 -1.2359 -0.1077,4-1',
  '2-[(E)-allylideneamino]guanidine|C4H8N4|18925357|3d|16|15|N 3.1979 -0.7092 4.0E-4|N 2.0995 1.2949 0|N 0.8013 -0.645 -3.0E-4|N -0.2374 0.2814 -3.0E-4,2-1|C 1.977 -0.0735 2.0E-4,0-1,1-1,2-2|C -1.381 -0.3201 -8.0E-4,3-2|C -2.6539 0.425 1.0E-4,5-1|C -3.8035 -0.2535 6.0E-4,6-2|H 3.2615 -1.7214 -2.0E-4,0-1|H 4.0671 -0.1866 -3.0E-4,0-1|H 1.2826 1.8961 0,1-1|H 3.0084 1.7448 9.0E-4,1-1|H -1.4582 -1.4232 -0.0012,5-1|H -2.6289 1.5078 5.0E-4,6-1|H -4.749 0.2784 0.0013,7-1|H -3.8371 -1.3377 2.0E-4,7-1',
  '2-[(E)-aminomethyleneamino]-2-hydroxy-acetic acid|C3H6N2O3|22102239|3d|14|13|O -0.3519 -1.7925 0.1451|O -1.5308 1.5934 0.2905|O -2.4569 -0.2938 -0.5607|N 0.855 0.3232 -0.2057|N 3.2271 0.3975 -0.2764|C -0.2383 -0.4082 0.4445,0-1,3-1|C -1.5284 0.2631 0.0104,1-1,2-2,5-1|C 2.0243 -0.0828 0.1522,3-2,4-1|H -0.1803 -0.3107 1.5356,5-1|H 2.1599 -0.9009 0.881,7-1|H -0.2609 -1.8824 -0.8188,0-1|H -2.3579 2.0282 -0.0083,1-1|H 4.1034 0.0147 0.0622,4-1|H 3.2807 1.1542 -0.9496,4-1',
  '2-[(E)-ethylideneamino]oxyacetic acid|C4H7NO3|13671475|3d|15|14|O 0.3014 -0.2677 0.0039|O -3.1145 0.807 0.013|O -2.2213 -1.2882 -0.0043|N 1.5032 0.4535 -0.0074,0-1|C -0.7717 0.6617 -0.0132,0-1|C -2.0827 -0.0742 -0.0018,1-1,2-2,4-1|C 2.4843 -0.3852 0.0080,3-2|C 3.9013 0.0932 0.0017,6-1|H -0.7171 1.2963 0.8779,4-1|H -0.7166 1.2664 -0.9248,4-1|H 2.3247 -1.4779 0.0268,6-1|H 4.4072 -0.3117 -0.8783,7-1|H 4.4045 -0.2803 0.8973,7-1|H 3.947 1.1848 -0.0175,7-1|H -3.9839 0.3525 0.0212,1-1',
  '2-[(N\'-aminohydrazino)methylene]malonic acid|C4H7N3O4|45122242|3d|18|17|O 2.8157 -0.5301 0.654|O 1.8897 1.7062 -0.7429|O 1.7045 -2.1947 -0.4262|O 0.0094 2.202 0.4375|N -1.8353 -0.0013 0.0481|N -2.9792 -0.7526 0.2227,4-1|N -4.1169 -0.0463 -0.2545,5-1|C 0.6159 -0.0907 0.0158|C -0.6208 -0.6142 0.0602,4-1,7-2|C 1.7398 -1.0618 0.0287,0-1,2-2,7-1|C 0.777 1.3836 -0.0434,1-1,3-2,7-1|H -0.7287 -1.6965 0.1086,8-1|H -1.8898 1.0094 0.0842,4-1|H -3.1005 -0.932 1.219,5-1|H -4.0064 0.1205 -1.2536,6-1|H -4.9401 -0.6389 -0.1567,6-1|H 3.5686 -1.1581 0.6879,0-1|H 2.0138 2.6771 -0.8086,1-1',
  '2-[(N\'-aminohydrazino)methyleneamino]acetic acid|C3H8N4O2|18347973|3d|17|16|O 3.6665 -0.2831 -0.0893|O 2.2273 1.4737 0.0537|N -2.2548 -0.7659 0.0446|N 0.0732 -0.166 0.0301|N -2.6857 0.5154 0.3158,2-1|N -3.9333 0.7691 -0.315,4-1|C 1.3835 -0.8077 -0.0303,3-1|C -0.9053 -1.0058 0.0059,2-1,3-2|C 2.4287 0.2705 -0.0155,0-1,1-2,6-1|H 1.4913 -1.3804 -0.9582,6-1|H 1.5389 -1.4515 0.8425,6-1|H -0.715 -2.0918 -0.0686,7-1|H -2.9316 -1.5212 0.0763,2-1|H -2.7954 0.6142 1.3246,4-1|H -4.2432 1.7092 -0.0734,5-1|H -4.6342 0.1335 0.0635,5-1|H 4.3727 0.3978 -0.0807,0-1',
  '2-[(N\'-methylamidino)amino]acetic acid|C4H9N3O2|15596998|3d|18|17|O 3.2423 -1.0291 0.0368|O 2.5503 1.1351 -0.0125|N -0.0505 0.4684 -0.0083|N -1.9936 -0.8556 -0.0076|N -2.0612 1.5401 0.022|C 0.8978 -0.6196 -0.0293,2-1|C -1.427 0.3151 0.0018,2-1,3-2,4-1|C 2.2919 -0.0615 -0.0068,0-1,1-2,5-1|C -3.4501 -0.893 0.0039,3-1|H 0.7726 -1.2114 -0.9413,5-1|H 0.7608 -1.2525 0.853,5-1|H 0.3253 1.413 -0.0042,2-1|H -1.5311 2.4048 0.0284,4-1|H -3.0713 1.6252 0.0318,4-1|H -3.8566 -0.4311 0.9096,8-1|H -3.7784 -1.9371 -0.0061,8-1|H -3.8714 -0.4093 -0.8835,8-1|H 4.1477 -0.6521 0.0584,0-1',
  '2-[2-(N\',N\'-dihydroxyhydrazino)ethyl]-1,1-dihydroxy-hydrazine|C2H10N4O4|3349921|3d|20|19|O 3.1033 1.031 -0.9257|O 4.1334 -0.7237 0.2224|O -3.1034 -1.0309 -0.9257|O -4.1333 0.7239 0.2224|N 1.7787 -0.5602 0.2331|N -1.7787 0.5601 0.2331|N 2.9986 0.1794 0.246,0-1,1-1,4-1|N -2.9986 -0.1794 0.2461,2-1,3-1,5-1|C 0.6622 0.3787 0.2242,4-1|C -0.6622 -0.3789 0.2241,5-1,8-1|H 0.7115 1.0326 1.1053,8-1|H 0.6884 1.0176 -0.6679,8-1|H -0.6884 -1.0177 -0.6681,9-1|H -0.7116 -1.033 1.1051,9-1|H 1.7343 -1.14 1.0702,4-1|H -1.7341 1.1398 1.0704,5-1|H 3.1765 1.8953 -0.4871,0-1|H 4.4487 -0.5632 -0.6829,1-1|H -3.1767 -1.8952 -0.4871,2-1|H -4.4486 0.5632 -0.6828,3-1',
  '2-[2-(diphosphanyl)ethoxy]ethanol|C4H12O2P2|22889773|3d|20|19|P -2.2989 -0.3618 -0.8483|P -4.2429 -0.9084 0.2068,0-1|O 0.6564 0.2238 -2.0E-4|O 2.9621 -1.221 0.6513|C -0.2825 1.2659 0.237,2-1|C -1.6489 0.672 0.5447,0-1,4-1|C 1.9507 0.7417 -0.2739,2-1|C 2.9041 -0.4122 -0.5174,3-1,6-1|H -0.3371 1.9181 -0.6435,4-1|H 0.0491 1.8664 1.0924,4-1|H -1.5574 0.0293 1.4282,5-1|H -2.3521 1.4785 0.7782,5-1|H 1.9153 1.3874 -1.1582,6-1|H 2.2899 1.3257 0.5896,6-1|H 3.9092 -0.0448 -0.7439,7-1|H 2.5487 -1.0393 -1.3411,7-1|H -2.7644 0.6942 -1.6671,0-1|H -4.7688 0.3972 0.3521,1-1|H -5.0101 -1.2291 -0.938,1-1|H 3.5787 -1.949 0.4635,3-1',
  '2-[2-(hydroxyamino)ethoxy]ethanol|C4H11NO3|17953412|3d|19|18|O 0.5063 0.4584 -0.174|O 4.0164 -0.4358 0.106|O -3.3393 -0.994 -0.3692|N -3.132 0.2574 0.3354,2-1|C -0.7066 -0.0729 0.3432,0-1|C -1.8644 0.7762 -0.1567,3-1,4-1|C 1.6315 -0.2941 0.2584,0-1|C 2.8882 0.3049 -0.3432,1-1,6-1|H -0.8096 -1.1119 0.0084,4-1|H -0.6729 -0.0597 1.4396,4-1|H -1.7344 1.8061 0.1955,5-1|H -1.8559 0.8311 -1.2526,5-1|H 1.6976 -0.2794 1.3531,6-1|H 1.5325 -1.3407 -0.0544,6-1|H 3.0017 1.3515 -0.0415,7-1|H 2.8479 0.2728 -1.4371,7-1|H -3.8992 0.8153 -0.0373,3-1|H 4.8024 -0.0282 -0.2958,1-1|H -3.5451 -1.5705 0.3861,2-1',
  '2-[2-(methylamino)ethyl]guanidine|C4H12N4|6713590|3d|20|19|N -2.7026 -0.4887 0.0060|N 0.86 0.561 0.0153|N 3.1632 0.8635 -0.0168|N 2.3984 -1.2836 -0.0148|C -1.5605 0.4162 0.0231,0-1|C -0.2589 -0.3726 0.0276,1-1,4-1|C -3.9544 0.2543 -0.0362,0-1|C 2.0547 0.0499 -0.0041,1-2,2-1,3-1|H -1.5981 1.065 0.9072,4-1|H -1.5811 1.067 -0.8602,4-1|H -0.2174 -1.0042 0.9241,5-1|H -0.2246 -1.0201 -0.8579,5-1|H -2.6859 -1.078 0.8379,0-1|H -4.0712 0.8955 0.8436,6-1|H -4.794 -0.4476 -0.0547,6-1|H -4.0207 0.8694 -0.9396,6-1|H 3.0716 1.8736 -0.0108,2-1|H 4.1021 0.4805 -0.0311,2-1|H 3.3706 -1.5724 -0.0302,3-1|H 1.7035 -2.0216 -0.0063,3-1',
  '2-[2-aminoethyl(hydroxy)amino]ethanol|C4H12N2O2|20151985|3d|20|19|O 0.4539 -1.9455 0.1291|O 3.1634 1.1388 0.2297|N -0.0099 -0.6454 -0.3247,0-1|N -3.4106 0.7981 0.1871|C -1.3417 -0.5082 0.2547,2-1|C 0.9216 0.3056 0.2719,2-1|C -2.0722 0.6716 -0.3795,3-1,4-1|C 2.2953 0.185 -0.3684,1-1,5-1|H -1.3032 -0.4083 1.3479,4-1|H -1.9188 -1.4187 0.0423,4-1|H 1.0092 0.1691 1.3587,5-1|H 0.5825 1.3377 0.127,5-1|H -2.1525 0.5335 -1.4641,6-1|H -1.5448 1.6139 -0.2041,6-1|H 2.2473 0.3886 -1.4435,7-1|H 2.7307 -0.8078 -0.2158,7-1|H -3.9435 -0.051 0.0029,3-1|H -3.9067 1.5539 -0.2834,3-1|H 0.6023 -2.3728 -0.7317,0-1|H 4.0302 1.0453 -0.2009,1-1',
  '2-[2-hydroxyethyl(nitroso)amino]acetic acid|C4H8N2O4|54584|3d|18|17|O 3.2027 -1.5553 0.1036|O -3.1092 -0.9289 0.3898|O -1.447 -1.1049 -1.1492|O 0.1464 2.5287 -0.6573|N 0.19 0.5793 0.1417|N 0.556 1.8359 0.2819,3-2,4-1|C 1.1804 -0.3911 0.6289,4-1|C -1.1065 0.3114 0.7713,4-1|C 2.2603 -0.6262 -0.4151,0-1,6-1|C -1.873 -0.6487 -0.0957,1-1,2-2,7-1|H 0.7128 -1.367 0.8236,6-1|H 1.6218 -0.0891 1.5895,6-1|H -1.727 1.2178 0.8238,7-1|H -1.0123 -0.0892 1.7882,7-1|H 2.8016 0.295 -0.6523,8-1|H 1.846 -1.0318 -1.3443,8-1|H 2.7317 -2.3892 0.2725,0-1|H -3.6023 -1.5416 -0.1965,1-1',
  '2-[2-hydroxyethyl(nitroso)ammonio]acetate|C4H8N2O4|29985878|3d|18|17|O 2.7947 0.5477 1.1626|O 0.3344 -2.0218 0.35|O -2.1005 0.289 1.4389|O -3.055 0.0833 -0.627|N 0.383 0.1256 -0.2523|N 0.2161 -1.299 -0.6454,1-2,4-1|C 1.5839 0.7458 -0.9006,4-1|C -0.8684 0.9181 -0.4838,4-1|C 2.8393 0.2328 -0.2229,0-1,6-1|C -2.1275 0.3785 0.1804,2-1,3-2,7-1|H 0.5413 0.1119 0.7654,4-1|H 1.5611 0.5259 -1.9735,6-1|H 1.5044 1.8281 -0.7483,6-1|H -0.6849 1.9242 -0.0875,7-1|H -1.0036 1.0006 -1.5696,7-1|H 2.9545 -0.8498 -0.3349,8-1|H 3.7199 0.7173 -0.6567,8-1|H 3.6185 0.2146 1.5574,0-1',
  '2-[N\'-(2-aminoethyl)hydrazino]ethylamine|C4H14N4|20428952|3d|22|21|N -0.5661 -0.4399 -0.2238|N 0.5673 0.4392 -0.2238,0-1|N -4.197 0.28 0.2326|N 4.1966 -0.2797 0.2329|C -1.7615 0.3647 0.0038,0-1|C 1.7611 -0.3644 0.0039,1-1|C -3.0032 -0.5219 -0.0126,2-1,4-1|C 3.0029 0.5221 -0.0128,3-1,5-1|H -1.6892 0.8718 0.9751,4-1|H -1.8559 1.138 -0.7705,4-1|H 1.6894 -0.8713 0.9754,5-1|H 1.8561 -1.1383 -0.7699,5-1|H -0.6299 -0.9126 -1.1252,0-1|H 0.6307 0.9122 -1.125,1-1|H -2.9284 -1.3004 0.7554,6-1|H -3.1038 -1.0202 -0.9834,6-1|H 2.9281 1.3009 0.7549,7-1|H 3.1037 1.0199 -0.9838,7-1|H -4.1314 0.7227 1.1484,2-1|H -5.0123 -0.3305 0.2685,2-1|H 4.131 -0.722 1.1488,3-1|H 5.0119 0.3308 0.2685,3-1',
  '2-[N\'-(2-hydroxyethyl)hydrazino]ethanol|C4H12N2O2|75602|3d|20|19|O -4.1682 0.2918 0.0022|O 4.1683 -0.2916 -0.0025|N -0.5622 -0.4459 0.0014|N 0.5621 0.4457 0.0165,2-1|C -1.7772 0.358 -0.0115,2-1|C 1.7772 -0.3581 0.0034,3-1|C -3.0097 -0.5321 -0.0021,0-1,4-1|C 3.0097 0.5321 -0.0073,1-1,5-1|H -1.8133 0.9989 -0.9024,4-1|H -1.815 1.03 0.8564,4-1|H 1.8056 -1.0182 -0.8739,5-1|H 1.8227 -1.0112 0.885,5-1|H -0.5497 -1.0198 0.8447,2-1|H 0.5415 1.0308 -0.819,3-1|H -3.0337 -1.1647 0.8915,6-1|H -3.0413 -1.1713 -0.8909,6-1|H 3.0391 1.1754 0.8786,7-1|H 3.0356 1.1606 -0.9038,7-1|H -4.9394 -0.3006 0.0077,0-1|H 4.9393 0.3009 -0.0091,1-1',
  '2-[N\'-(carboxymethyl)hydrazino]acetic acid|C4H8N2O4|10866490|3d|18|17|O 4.0721 0.801 0.0193|O -4.0726 -0.8003 0.0129|O 3.1401 -1.2711 0.0034|O -3.1396 1.2713 7.0E-4|N 0.6297 -0.3441 -0.0071|N -0.6296 0.3433 0.0119,4-1|C 1.6904 0.6547 -0.0166,4-1|C -1.6907 -0.6549 -0.0041,5-1|C 3.0174 -0.0528 -0.0105,0-1,2-2,6-1|C -3.0173 0.053 -0.01,1-1,3-2,7-1|H 1.6379 1.2931 0.8728,6-1|H 1.6414 1.2681 -0.9234,6-1|H -1.6478 -1.2818 0.8938,7-1|H -1.6323 -1.2802 -0.9025,7-1|H 0.7116 -0.9086 0.8391,4-1|H -0.7051 0.9202 -0.8265,5-1|H 4.9288 0.3236 0.0415,0-1|H -4.9293 -0.3226 0.0274,1-1',
  '2-[N\'-(cyanomethyl)hydrazino]acetonitrile|C4H6N4|21507806|3d|14|13|N -0.6414 -0.3214 0.1645|N 0.6414 0.3215 0.1646,0-1|N -4.078 -0.3247 -0.0472|N 4.0781 0.3247 -0.0472|C -1.6582 0.6969 -0.0633,0-1|C 1.6582 -0.6968 -0.0633,1-1|C -3.0082 0.1246 -0.0539,2-3,4-1|C 3.0082 -0.1246 -0.054,3-3,5-1|H -0.7906 -0.7658 1.0706,0-1|H 0.7905 0.7657 1.0708,1-1|H -1.4918 1.1836 -1.0326,4-1|H -1.6013 1.4758 0.7078,4-1|H 1.4917 -1.1835 -1.0325,5-1|H 1.6013 -1.4757 0.7079,5-1',
  '2-[N\'-(diaminomethylene)hydrazino]-2-hydroxy-acetic acid|C3H8N4O3|45071971|3d|18|17|O -1.1619 -1.8054 -0.2142|O -2.3076 1.482 0.6579|O -3.0705 -0.0452 -0.8376|N 0.141 0.1647 0.1434|N 1.2937 -0.5046 0.3677,3-1|N 3.6127 -0.4573 0.1408|N 2.4529 1.3258 -0.6867|C -1.0836 -0.5598 0.4648,0-1,3-1|C -2.2502 0.2903 0.0072,1-1,2-2,7-1|C 2.3735 0.1095 -0.0434,4-2,5-1,6-1|H -1.1694 -0.7454 1.5409,7-1|H 0.1618 1.0666 0.6194,3-1|H -1.9589 -2.2626 0.1047,0-1|H 3.7147 -1.3564 0.599,5-1|H 4.459 0.0051 -0.1729,5-1|H 1.6197 1.8624 -0.9017,6-1|H 3.345 1.7182 -0.967,6-1|H -3.0706 2.0232 0.3625,1-1',
  '2-[N\'-(diaminomethylene)hydrazino]-2-keto-acetic acid|C3H6N4O3|255800|3d|16|15|O -3.385 0.2496 -0.0022|O -1.2615 1.7219 9.0E-4|O -2.1068 -1.6459 -3.0E-4|N 0.1522 -0.1333 0.0013|N 1.2839 0.6035 1.0E-4,3-1|N 3.6096 0.6115 -0.0019|N 2.59 -1.4266 8.0E-4|C 2.4095 -0.0608 -2.0E-4,4-2,5-1,6-1|C -1.0591 0.5176 0.0017,1-2,3-1|C -2.2328 -0.4376 -1.0E-4,0-1,2-2,8-1|H 0.2269 -1.1435 0.0011,3-1|H 4.4949 0.1169 -0.0015,5-1|H 3.6418 1.6253 -0.0027,5-1|H 1.8189 -2.0829 0.0017,6-1|H 3.5225 -1.8263 -6.0E-4,6-1|H -4.169 -0.3401 -0.0038,0-1',
  '2-[N\'-(diaminomethylene)hydrazino]acetic acid methyl ester|C4H10N4O2|10679022|3d|20|19|O -3.0311 -0.6631 -0.0503|O -1.8486 1.3143 0.0446|N 0.5114 -0.0403 0.13|N 1.6662 -0.7346 0.0425,2-1|N 3.9877 -0.5849 -0.0963|N 2.8235 1.3773 -0.0362|C -0.704 -0.8346 0.0677,2-1|C -1.8934 0.0918 0.0212,0-1,1-2,6-1|C 2.7461 0.0014 -0.0226,3-2,4-1,5-1|C -4.2577 0.0727 -0.1007,0-1|H -0.7088 -1.4458 -0.8411,6-1|H -0.7849 -1.4768 0.9508,6-1|H 0.5175 0.55 0.9617,2-1|H -5.0818 -0.6435 -0.1554,9-1|H -4.283 0.706 -0.9926,9-1|H -4.3753 0.675 0.8052,9-1|H 4.0914 -1.5938 -0.0988,4-1|H 4.8342 -0.0288 -0.1485,4-1|H 1.9886 1.9516 0.0033,5-1|H 3.716 1.8559 -0.0898,5-1',
  '2-[N\'-(diaminomethylene)hydrazino]acetic acid|C3H8N4O2|10219450|3d|17|16|O -3.5495 0.5576 0.0658|O -2.2655 -1.3157 -0.0012|N 0.0342 0.045 -0.114|N 1.1889 0.7407 -0.0374,2-1|N 3.5124 0.594 0.0703|N 2.3505 -1.3698 0.0137|C -1.1815 0.837 -0.0313,2-1|C -2.3601 -0.0951 0.0246,0-1,1-2,6-1|C 2.2707 0.0062 0.0094,3-2,4-1,5-1|H -1.278 1.4828 -0.9097,6-1|H -1.1814 1.443 0.8807,6-1|H 0.0306 -0.5403 -0.9493,2-1|H 3.6145 1.6031 0.0776,4-1|H 4.3603 0.039 0.1083,4-1|H 1.5161 -1.9452 -0.0185,5-1|H 3.2443 -1.8472 0.0529,5-1|H -4.3079 -0.0645 0.0834,0-1',
  '2-[N\'-(diaminomethylene)hydrazino]propionic acid|C4H10N4O2|20713062|3d|20|19|O -3.4053 -0.2021 -0.3622|O -2.1152 1.6044 0.1225|N 0.1679 0.1326 -0.0237|N 1.2887 -0.5419 -0.3586,2-1|N 3.6189 -0.5216 -0.3318|N 2.5558 1.3075 0.5246|C -1.0802 -0.585 -0.222,2-1|C -1.2213 -1.6728 0.8339,6-1|C -2.2162 0.411 -0.1233,0-1,1-2,6-1|C 2.4069 0.068 -0.0593,3-2,4-1,5-1|H -1.1062 -1.0123 -1.2319,6-1|H -1.2433 -1.2501 1.8453,7-1|H -2.1526 -2.2337 0.6983,7-1|H -0.398 -2.3937 0.7829,7-1|H 0.1536 1.0182 -0.5308,2-1|H -4.1572 0.4256 -0.3086,0-1|H 3.6704 -1.4372 -0.7651,4-1|H 4.4944 -0.0618 -0.1073,4-1|H 1.7508 1.8652 0.7878,5-1|H 3.4733 1.6951 0.7151,5-1',
  '2-[N\'-(ketomethylene)hydrazino]acetic acid methyl ester|C4H6N2O3|18939795|3d|15|14|O -2.6501 0.6283 -0.1332|O -1.4944 -1.3447 0.1658|O 3.9619 -0.5492 -0.2844|N 0.8858 -0.0214 0.1215|N 2.0325 0.6726 0.2712,3-1|C -0.32 0.7776 -0.0468,3-1|C -1.5225 -0.131 0.0131,0-1,1-2,5-1|C -3.887 -0.0914 -0.1001,0-1|C 2.9938 0.0592 -0.0072,2-2,4-2|H -0.4031 1.5098 0.7636,5-1|H -0.3039 1.2897 -1.0142,5-1|H 0.9514 -0.7286 -0.6123,3-1|H -4.7016 0.6267 -0.2268,7-1|H -4.0077 -0.5926 0.8649,7-1|H -3.926 -0.815 -0.9198,7-1',
  '2-[N\'-[(E)-hydrazonomethyl]hydrazino]acetic acid|C3H8N4O2|18347977|3d|17|16|O 3.3798 0.0293 -0.911|O 2.3814 1.0412 0.8615|N 0.105 -0.3421 0.6052|N -0.968 -1.1774 0.3484,2-1|N -2.4656 0.6423 -0.1374|N -3.7672 0.8445 -0.4183,4-1|C 1.1624 -0.6501 -0.3484,2-1|C 2.3513 0.2194 -0.0459,0-1,1-2,6-1|C -2.1791 -0.6071 0.0461,3-1,4-2|H 0.8333 -0.4343 -1.371,6-1|H 1.4754 -1.6973 -0.2676,6-1|H 0.4326 -0.5281 1.5528,2-1|H -0.8582 -2.178 0.4792,3-1|H -2.9525 -1.3933 -0.0455,8-1|H 4.1395 0.6167 -0.711,0-1|H -4.3673 0.3416 0.2344,5-1|H -3.9811 1.8359 -0.3268,5-1',
  '2-[N\'-[(E)-hydrazonomethyl]hydrazino]propionic acid|C4H10N4O2|18347980|3d|20|19|O 3.3634 0.6435 -0.1066|O 2.485 -1.2388 0.814|N 0.0066 -0.6777 -0.1615|N -1.0059 -0.5005 -1.0879,2-1|N -2.6579 0.0083 0.5861|N -3.9804 0.2472 0.6741,4-1|C 1.0507 0.3013 -0.4327,2-1|C 0.6645 1.6451 0.17,6-1|C 2.3417 -0.2083 0.1718,0-1,1-2,6-1|C -2.2679 -0.2201 -0.6274,3-1,4-2|H 1.2309 0.3945 -1.5123,6-1|H 0.5221 1.5719 1.2547,7-1|H 1.4473 2.3925 -7.0E-4,7-1|H -0.2577 2.039 -0.2701,7-1|H 0.3743 -1.6194 -0.2991,2-1|H -0.8154 -0.6765 -2.0693,3-1|H -2.9799 -0.1943 -1.4741,9-1|H 4.213 0.331 0.2714,0-1|H -4.5158 -0.4504 0.1587,5-1|H -4.268 0.1925 1.6493,5-1',
  '2-[[(2Z)-2-amino-2-hydroximino-ethyl]amino]acetic acid|C4H9N3O3|10680414|3d|19|18|O -4.0091 -0.2116 -0.2485|O -2.5627 1.3107 0.6191|O 3.7184 1.0113 -0.2587|N -0.3918 -0.1329 0.0157|N 2.4412 -0.6503 1.3222|N 2.5481 0.4686 -0.7975,2-1|C 0.7037 -1.0079 -0.3769,3-1|C -1.6763 -0.6978 -0.376,3-1|C 1.9947 -0.3398 0.0581,4-1,5-2,6-1|C -2.7663 0.2497 0.0426,0-1,1-2,7-1|H 0.6226 -1.9913 0.0998,6-1|H 0.7261 -1.1465 -1.464,6-1|H -0.3757 -0.0077 1.0284,3-1|H -1.8453 -1.6602 0.1187,7-1|H -1.73 -0.817 -1.4631,7-1|H 1.9355 -1.2872 1.9287,4-1|H 3.2938 -0.2412 1.6888,4-1|H -4.7085 0.4094 0.0474,0-1|H 4.0212 1.582 -0.9852,2-1',
  '2-[[(E)-1,2-diaminovinyl]amino]ethanol|C4H11N3O|21423436|3d|19|18|O -2.9728 0.9692 0.5196|N -0.3596 0.1105 -0.1999|N 1.3982 -1.4644 0.3292|N 3.2702 0.6933 0.0021|C -1.4706 -0.8028 -0.0906,1-1|C -2.7688 -0.0832 -0.4147,0-1,4-1|C 0.983 -0.1934 -0.0044,1-1,2-1|C 1.9205 0.771 -0.1413,3-1,6-2|H -1.5152 -1.1936 0.9324,4-1|H -1.3389 -1.6439 -0.78,4-1|H -0.5637 1.0776 -0.4365,1-1|H -3.6137 -0.7756 -0.348,5-1|H -2.7409 0.3475 -1.4211,5-1|H 1.625 1.7828 -0.4038,7-1|H 2.3792 -1.6685 0.4681,2-1|H 0.7099 -2.1979 0.4376,2-1|H -3.8115 1.4011 0.2836,0-1|H 3.8344 1.522 -0.1378,3-1|H 3.7119 -0.1829 0.2466,3-1',
  '2-[[(E)-2-aminovinyl]amino]ethanol|C4H10N2O|20269791|3d|17|16|O 2.782 -1.0135 0.2114|N 0.1725 0.047 -0.1837|N -3.4984 -0.1209 0.1089|C 1.2848 0.8644 0.2412,1-1|C 2.5847 0.2973 -0.3034,0-1,3-1|C -1.1205 0.3187 0.1243,1-1|C -2.205 -0.393 -0.1987,2-1,5-2|H 1.3214 0.8787 1.3369,3-1|H 1.1562 1.8927 -0.1147,3-1|H 3.4296 0.9218 0.0030,4-1|H 2.5628 0.2404 -1.3968,4-1|H 0.3547 -0.796 -0.7191,1-1|H -1.2328 1.231 0.7033,5-1|H -2.1122 -1.3074 -0.7754,6-1|H 3.6218 -1.3398 -0.1544,0-1|H -4.23 -0.7478 -0.2012,2-1|H -3.7292 0.706 0.6452,2-1',
  '2-[[(E)-2-nitrosovinyl]amino]oxyacetic acid|C4H6N2O4|21405980|3d|16|15|O 0.8208 -0.3181 -0.1819|O 4.197 0.8271 0.1833|O 3.3601 -1.2834 0.0016|O -4.9102 0.1887 0.0602|N -0.3653 0.4035 -0.2362,0-1|N -3.8531 -0.4346 0.1956,3-2|C 1.866 0.6326 -0.0142,0-1|C 3.1912 -0.0743 0.054,1-1,2-2,6-1|C -1.5367 -0.2265 0.0151,4-1|C -2.7698 0.2852 -0.0775,5-1,8-2|H 1.8876 1.3152 -0.8717,6-1|H 1.7188 1.1837 0.9218,6-1|H -0.3582 1.3341 -0.638,4-1|H -1.3904 -1.2573 0.3282,8-1|H -2.8875 1.3211 -0.3891,9-1|H 5.075 0.3918 0.2298,1-1',
  '2-[[(E)-hydrazonomethyl]-methyl-amino]acetic acid|C4H9N3O2|15301054|3d|18|17|O -2.6659 -1.1116 0.5268|O -1.4503 -0.516 -1.2987|N 0.2559 1.0028 0.1231|N 1.7498 -0.8862 0.1941|N 3.0342 -1.1921 -0.0708,3-1|C -0.8348 0.3741 0.855,2-1|C 0.1035 2.416 -0.1937,2-1|C 1.4696 0.3566 -0.0407,2-1,3-2|C -1.6619 -0.4436 -0.0951,0-1,1-2,5-1|H -1.481 1.1275 1.3192,5-1|H -0.4467 -0.2777 1.6454,5-1|H 0.4204 3.0284 0.6563,6-1|H -0.9385 2.6572 -0.4298,6-1|H 0.7069 2.6899 -1.0656,6-1|H 2.2361 1.0473 -0.4423,7-1|H -3.1941 -1.6474 -0.1028,0-1|H 3.6679 -0.508 0.3408,4-1|H 3.2558 -2.0976 0.3389,4-1',
  '2-[[(E)-hydroximinomethyl]amino]isourea|C2H6N4O2|23135429|3d|14|13|O -0.6742 0.1943 0.7308|O 3.3092 0.4063 -0.4544|N 0.2065 -0.8677 0.6364,0-1|N -2.6052 1.1356 0.0114|N -1.912 -0.9411 -0.8905|N 1.9464 0.5602 -0.1873,1-1|C -1.7532 0.0749 -0.1016,0-1,3-1,4-2|C 1.4826 -0.5625 0.2552,2-1,5-2|H -0.0828 -1.7583 1.0255,2-1|H 2.1392 -1.445 0.3551,7-1|H -3.4538 1.1938 -0.5411,3-1|H -2.4149 1.8974 0.6532,3-1|H -2.7842 -0.817 -1.4163,4-1|H 3.5469 1.2929 -0.7745,1-1',
  '2-[[2-(hydroxyamino)-2-keto-ethyl]amino]acetic acid|C4H8N2O4|23422726|3d|18|17|O 1.9236 1.2343 -0.4856|O -4.05 -0.5429 0.0537|O -2.7637 1.3116 0.3157|O 4.2161 0.1126 0.398|N -0.4635 -0.0062 -0.0508|N 3.0371 -0.6364 0.284,3-1|C 0.7108 -0.8358 -0.2785,4-1|C -1.6853 -0.7942 -0.1455,4-1|C 1.937 0.0442 -0.1766,0-2,5-1,6-1|C -2.862 0.1129 0.0857,1-1,2-2,7-1|H 0.6995 -1.2728 -1.2832,6-1|H 0.7657 -1.6434 0.4603,6-1|H -0.4051 0.4113 0.8785,4-1|H -1.7008 -1.5817 0.6155,7-1|H -1.7856 -1.2317 -1.1443,7-1|H 3.0534 -1.5801 0.6534,5-1|H -4.8052 0.0595 0.2244,1-1|H 4.6403 -0.1045 -0.4494,3-1',
  '2-[[2-(hydroxyamino)-2-keto-ethyl]amino]ethanehydroxamic acid|C4H9N3O4|274891|3d|20|19|O 2.3267 1.1488 -0.7198|O -2.3326 1.1441 0.7287|O 4.6891 0.263 0.2439|O -4.6862 0.264 -0.2614|N 9.0E-4 -0.0605 0.0113|N 3.5333 -0.5263 0.3144,2-1|N -3.5298 -0.5251 -0.3261,3-1|C 1.1953 -0.8849 -0.1014,4-1|C -1.1956 -0.8862 0.1087,4-1|C 2.3933 0.0324 -0.2089,0-2,5-1,7-1|C -2.3945 0.0306 0.2107,1-2,6-1,8-1|H 1.1684 -1.502 -1.0065,7-1|H 1.3017 -1.538 0.7724,7-1|H -1.1765 -1.5188 1.0032,8-1|H -1.2944 -1.5238 -0.7773,8-1|H 0.0735 0.5241 0.8447,4-1|H 3.6484 -1.4862 0.619,5-1|H -3.6422 -1.4832 -0.6371,6-1|H 4.675 0.6677 1.1278,2-1|H -4.6642 0.6736 -1.1428,3-1',
  '2-[[amino(ammonio)methylene]amino]acetate|C3H7N3O2|4546993|3d|15|14|O -2.0822 1.0928 -0.6528|O -2.6469 -0.619 0.7557|N 2.7677 0.9641 0.4549|N 0.4731 0.3306 0.1472|N 2.1801 -1.1691 -0.4439|C 1.7245 0.0256 0.0441,2-1,3-2,4-1|C -0.5306 -0.636 -0.2738,3-1|C -1.8857 0.0109 -0.0313,0-1,1-2,6-1|H -0.4462 -0.8639 -1.3426,6-1|H -0.4532 -1.5651 0.3028,6-1|H 2.3432 1.8307 0.8071,2-1|H 3.3721 1.1911 -0.3441,2-1|H 3.342 0.5492 1.1987,2-1|H 1.5564 -1.9017 -0.7627,4-1|H 3.1733 -1.3689 -0.5076,4-1',
  '2-[[amino(hydrazino)methylene]amino]acetic acid|C3H8N4O2|10176155|3d|17|16|O 3.2805 0.5321 0.0587|O 2.126 -1.4255 -0.0532|N -0.2503 -0.1317 -0.0404|N -2.61 -0.2046 -0.0679|N -1.6131 1.8358 0.0236|N -2.6156 -1.5743 0.102,3-1|C 0.944 0.7013 0.0045,2-1|C -1.4032 0.4718 -0.026,2-2,3-1,4-1|C 2.1416 -0.2048 -0.0012,0-1,1-2,6-1|H 0.9711 1.2932 0.9259,6-1|H 1.0015 1.3466 -0.8788,6-1|H -3.492 0.2904 0.0149,3-1|H -2.5518 2.2202 0.0279,4-1|H -0.8482 2.5002 0.0558,4-1|H -2.7182 -1.7765 1.0957,5-1|H -3.4475 -1.9524 -0.3491,5-1|H 4.0823 -0.033 0.0556,0-1',
  '2-[[amino-(N\'-methylenehydrazino)methylene]amino]acetic acid|C4H8N4O2|20713063|3d|18|17|O 3.7479 0.0996 0.0157|O 2.2755 -1.6352 -0.0049|N 0.1542 0.0446 -0.0086|N -2.1746 0.3565 0.0031|N -0.8578 2.2183 0.0026|N -2.4872 -0.9612 4.0E-4,3-1|C 1.4736 0.6628 -0.0123,2-1|C -0.8757 0.839 -0.0013,2-2,3-1,4-1|C 2.4993 -0.4339 0,0-1,1-2,6-1|C -3.7554 -1.1904 0.0052,5-2|H 1.6194 1.2737 0.8853,6-1|H 1.6218 1.2573 -0.9203,6-1|H -2.9349 1.0319 0.0086,3-1|H 0.0071 2.7471 -0.0013,4-1|H -1.7191 2.754 0.0079,4-1|H 4.4417 -0.5939 0.0232,0-1|H -4.1184 -2.2301 0.0036,9-1|H -4.5249 -0.399 0.011,9-1',
  '2-[[amino-(hydroxyamino)methylene]amino]acetic acid|C3H7N3O3|10820563|3d|16|15|O 3.2698 0.5456 -0.037|O -2.5476 -1.5817 -0.109|O 2.1224 -1.4172 0.0538|N -0.259 -0.1329 0.0299|N -2.6063 -0.2191 0.0891,1-1|N -1.6323 1.8295 -0.023|C 0.932 0.7038 -0.0332,3-1|C -1.4124 0.4684 0.0283,3-2,4-1,5-1|C 2.1333 -0.1965 0.0012,0-1,2-2,6-1|H 0.9842 1.3721 0.8332,6-1|H 0.9589 1.2719 -0.9694,6-1|H -3.5115 0.225 -0.0202,4-1|H -2.574 2.2063 -0.016,5-1|H -0.8728 2.4992 -0.0704,5-1|H 4.0741 -0.0157 -0.0167,0-1|H -3.299 -1.8926 0.4238,1-1',
  '2-[[hydroxy(nitroso)amino]-methyl-amino]-N-methyl-acetamide|C4H10N4O3|22610747|3d|21|20|O -1.8907 1.3752 0.4208|O 2.3368 -1.4344 -0.3032|O 3.7379 0.7074 -0.4984|N 0.5143 0.0405 0.3612|N 1.7937 -0.0829 -0.3061,1-1,3-1|N -2.9369 -0.4988 -0.4668|N 2.6521 0.8282 0.0814,2-2,4-1|C -0.5366 -0.3686 -0.5597,3-1|C -1.8378 0.2789 -0.1322,0-2,5-1,7-1|C 0.4677 -0.7437 1.6011,3-1|C -4.3005 -0.1016 -0.1979,5-1|H -0.346 0.0093 -1.5738,7-1|H -0.6285 -1.4594 -0.6299,7-1|H 1.2746 -0.4496 2.2823,9-1|H 0.5406 -1.824 1.4285,9-1|H -0.4685 -0.5548 2.1385,9-1|H -2.7957 -1.3762 -0.9584,5-1|H -4.8534 -0.98 0.1434,10-1|H -4.7387 0.2661 -1.129,10-1|H -4.3381 0.6823 0.5623,10-1|H 2.2741 -1.634 -1.2527,1-1',
  '2-[[hydroxy(nitroso)amino]-methyl-amino]acetic acid|C3H7N3O4|18380895|3d|17|16|O 1.9296 -1.4184 -0.2788|O -3.328 -0.5165 -0.6038|O -2.3695 1.2924 0.3829|O 3.307 0.7418 -0.4507|N 0.0803 0.0369 0.3502|N 1.3701 -0.0737 -0.2949,0-1,4-1|N 2.2091 0.8483 0.1086,3-2,5-1|C -0.9504 -0.3938 -0.5935,4-1|C 0.0153 -0.7433 1.589,4-1|C -2.2633 0.2262 -0.2092,1-1,2-2,7-1|H -1.0395 -1.4863 -0.6332,7-1|H -0.74 -0.0338 -1.6092,7-1|H 0.8024 -0.4365 2.2877,8-1|H 0.1073 -1.8232 1.4231,8-1|H -0.9349 -0.5658 2.1052,8-1|H 1.887 -1.6207 -1.2288,0-1|H -4.1792 -0.0981 -0.3534,1-1',
  '2-[acetyl(hydroxy)amino]acetic acid|C4H7NO4|135275|3d|16|15|O 0.7172 -1.8573 -0.1228|O -1.353 0.0188 1.361|O 1.3479 1.6622 -0.2829|O -2.965 0.3642 -0.1978|N 0.545 -0.4886 -0.3622,0-1|C -0.7436 -0.1836 -0.9457,4-1|C 1.4908 0.4564 -0.0758,2-2,4-1|C -1.8047 0.0943 0.0876,1-1,3-2,5-1|C 2.7654 -0.0664 0.5386,6-1|H -1.0603 -1.0264 -1.5679,5-1|H -0.6468 0.7172 -1.5604,5-1|H 3.457 0.762 0.7162,8-1|H 3.2395 -0.7816 -0.1392,8-1|H 2.545 -0.553 1.4928,8-1|H 0.2936 -1.9397 0.7487,0-1|H -2.0615 0.2042 2.0137,1-1',
  '2-[acetyl(nitroso)amino]acetic acid|C4H6N2O4|126924|3d|16|15|O -2.9913 -0.2907 -0.185|O 1.4385 -1.7923 -0.524|O -1.3389 -1.0882 1.1551|O -0.2565 2.4512 0.0164|N 0.524 0.326 -0.2832|N 0.7178 1.7164 0.2116,3-2,4-1|C -0.7372 -0.023 -0.9218,4-1|C 1.5314 -0.6245 -0.1381,1-2,4-1|C -1.6905 -0.5138 0.1325,0-1,2-2,6-1|C 2.8027 -0.161 0.5365,7-1|H -0.5834 -0.8346 -1.6406,6-1|H -1.1511 0.8364 -1.4573,6-1|H 3.5108 -0.9936 0.5897,9-1|H 3.2639 0.6463 -0.0389,9-1|H 2.5896 0.1745 1.5552,9-1|H -3.5999 -0.6329 0.5041,0-1',
  '2-[amidino(amino)amino]acetic acid|C3H8N4O2|10654255|3d|17|16|O 2.9645 0.3505 0.3402|O 1.4865 0.061 -1.3617|N -0.5493 -0.5434 0.288|N -0.9597 -1.8695 0.1178,2-1|N -2.6641 0.0783 -0.5457|N -1.2777 1.7133 0.3694|C 0.7432 -0.2953 0.9033,2-1|C -1.486 0.4601 0.0534,2-1,4-1,5-2|C 1.7426 0.045 -0.1647,0-1,1-2,6-1|H 1.0999 -1.1836 1.4378,6-1|H 0.6856 0.5322 1.6185,6-1|H -0.1869 -2.4053 -0.275,3-1|H -1.1496 -2.2691 1.036,3-1|H -3.3954 0.7499 -0.7525,4-1|H -2.8355 -0.889 -0.7977,4-1|H -2.1027 2.2597 0.0984,5-1|H 3.6061 0.5777 -0.3662,0-1',
  '2-[amidino(amino)amino]propionic acid|C4H10N4O2|21123865|3d|20|19|O 2.8747 0.6372 0.4019|O 1.583 0.5612 -1.4589|N -0.6115 -0.3167 -0.1372|N -0.6961 -1.3767 -1.0456,2-1|N -2.9658 -0.2192 -0.1732|N -1.7655 1.6005 0.6517|C 0.614 -0.1599 0.6273,2-1|C 1.0188 -1.4823 1.2564,6-1|C 1.7238 0.3584 -0.2582,0-1,1-2,6-1|C -1.7755 0.3976 0.1357,2-1,4-1,5-2|H 0.4675 0.5813 1.4222,6-1|H 1.3579 -2.2133 0.5135,7-1|H 1.85 -1.3381 1.956,7-1|H 0.1887 -1.926 1.8171,7-1|H -1.2705 -1.0844 -1.8364,3-1|H 0.2265 -1.5545 -1.4416,3-1|H -3.8561 0.2379 -0.0085,4-1|H -2.9912 -1.1642 -0.54,4-1|H 3.5633 0.9957 -0.1977,0-1|H -2.7352 1.9187 0.7565,5-1',
  '2-[amidino(methyl)amino]-2-keto-acetic acid|C4H7N3O3|239240|3d|17|16|O -0.6271 -1.6326 0.488|O -2.8325 -0.7175 -0.1021|O -1.9384 1.3666 -0.4806|N 0.5821 0.3873 0.1947|N 1.9975 -1.4816 -0.4031|N 2.8991 0.6407 -0.1372|C 0.4752 1.8208 0.4969,3-1|C 1.8582 -0.1442 -0.1213,3-1,4-1,5-2|C -0.5563 -0.4398 0.2183,0-2,3-1|C -1.8577 0.2004 -0.1537,1-1,2-2,8-1|H 1.3858 2.1794 0.9862,6-1|H -0.3603 2.0151 1.1751,6-1|H 0.3531 2.3696 -0.4416,6-1|H 1.2098 -2.1195 -0.402,4-1|H 2.9038 -1.8778 -0.6283,4-1|H 3.7268 0.0861 -0.3811,5-1|H -3.7047 -0.3481 -0.3572,1-1',
  '2-[amidino(methyl)amino]acetamide|C4H10N4O|23565531|3d|19|18|O -1.4739 0.0042 1.3671|N 0.5721 0.5511 -0.3379|N 1.2301 -1.716 -0.2884|N -2.9613 -0.4144 -0.3351|N 2.7247 -0.131 0.4835|C -0.7198 0.2036 -0.9268,1-1|C 0.8016 1.9752 -0.1018,1-1|C 1.551 -0.4031 -0.0282,1-1,2-1,4-2|C -1.7244 -0.0695 0.1674,0-2,3-1,5-1|H -1.0957 1.0411 -1.5289,5-1|H -0.658 -0.6454 -1.6151,5-1|H 1.4707 2.3764 -0.8692,6-1|H 1.2573 2.1353 0.8809,6-1|H -0.1307 2.5497 -0.1233,6-1|H 1.8997 -2.4554 -0.102,2-1|H 0.3014 -2.0217 -0.5503,2-1|H -3.1467 -0.4691 -1.3317,3-1|H -3.7357 -0.6263 0.2852,3-1|H 3.2401 -1.0087 0.6105,4-1',
  '2-[amidino(methyl)amino]acetic acid|C4H9N3O2|586|3d|18|17|O 2.9551 -0.4391 -0.297|O 1.4662 0.0437 1.3508|N -0.5505 0.5168 -0.3703|N -2.6825 0.0107 0.5093|N -1.3674 -1.7387 -0.2336|C 0.7512 0.1847 -0.9467,2-1|C -0.7951 1.9372 -0.1268,2-1|C -1.5112 -0.4512 -0.0468,2-1,3-1,4-2|C 1.7341 -0.0641 0.1611,0-1,1-2,5-1|H 1.123 0.9982 -1.5789,5-1|H 0.6771 -0.7169 -1.564,5-1|H 0.0646 2.555 -0.4092,6-1|H -0.9812 2.1203 0.9368,6-1|H -1.6514 2.286 -0.7133,6-1|H -2.8698 0.992 0.6751,3-1|H -3.4214 -0.6339 0.7699,3-1|H -2.2162 -2.2151 0.0899,4-1|H 3.5857 -0.6055 0.4359,0-1',
  '2-[amidino(nitrosomethyl)amino]acetic acid|C4H8N4O3|9942218|3d|19|18|O 2.9835 -1.3137 -0.4263|O 1.9804 -0.2046 1.285|O -2.4833 -2.2272 -0.2765|N -0.2891 0.2331 -0.0978|N 0.4968 2.3476 -0.8051|N -2.4004 -1.0041 -0.1181,2-2|N -1.4068 2.2445 0.5267|C 0.7941 -0.4558 -0.7982,3-1|C -1.1955 -0.6198 0.6742,3-1,5-1|C -0.4378 1.6257 -0.0996,3-1,4-1,6-2|C 1.958 -0.6257 0.1357,0-1,1-2,7-1|H 1.1078 0.0585 -1.7104,7-1|H 0.46 -1.4557 -1.1011,7-1|H -1.5628 -0.1082 1.5702,8-1|H -0.6877 -1.5301 1.0155,8-1|H 1.3423 1.9434 -1.1875,4-1|H 0.4308 3.359 -0.8567,4-1|H -1.3016 3.2539 0.3768,6-1|H 3.7342 -1.4244 0.1955,0-1',
  '2-[amino(2-aminoethyl)amino]ethylamine|C4H14N4|11073396|3d|22|21|N -0.0035 0.1648 -0.2754|N 0.0163 1.4734 0.318,0-1|N -3.6532 -0.4926 0.1219|N 3.6488 -0.4902 0.1316|C -1.2062 -0.5369 0.1598,0-1|C 1.2018 -0.5435 0.1535,0-1|C -2.4504 0.2182 -0.2978,2-1,4-1|C 2.4463 0.2068 -0.3116,3-1,5-1|H -1.2257 -0.669 1.251,4-1|H -1.218 -1.5412 -0.2843,4-1|H 1.207 -1.5495 -0.2863,5-1|H 1.222 -0.6682 1.2457,5-1|H -2.4571 0.3238 -1.3889,6-1|H -2.5119 1.2205 0.1367,6-1|H 2.4963 1.2246 0.0885,7-1|H 2.4636 0.2836 -1.4048,7-1|H -0.6226 2.0952 -0.1726,1-1|H -0.2749 1.4381 1.2937,1-1|H -3.6649 -1.4232 -0.2937,2-1|H -4.475 -0.0092 -0.2383,2-1|H 3.6431 -1.4449 -0.2259,3-1|H 3.6428 -0.5721 1.1477,3-1',
  '2-[amino(2-hydroxyethyl)amino]ethanol|C4H12N2O2|26086|3d|20|19|O -3.6003 0.5088 -0.1345|O 3.591 0.5149 -0.1378|N -0.0032 -0.1789 0.2822|N 0.0291 -1.4825 -0.3191,2-1|C -1.2084 0.5189 -0.1639,2-1|C 1.1992 0.5413 -0.1305,2-1|C -2.4565 -0.2116 0.3056,0-1,4-1|C 2.4491 -0.2109 0.298,1-1,5-1|H -1.2389 0.6437 -1.2555,4-1|H -1.228 1.5345 0.253,4-1|H 1.2137 1.5384 0.3284,5-1|H 1.227 0.7084 -1.2167,5-1|H -2.4885 -0.2754 1.3985,6-1|H -2.5409 -1.2192 -0.1114,6-1|H 2.5241 -1.2057 -0.1506,7-1|H 2.5029 -0.3199 1.3867,7-1|H -0.6307 -2.1031 0.1448,3-1|H -0.2318 -1.4377 -1.3031,3-1|H -4.3821 0.0302 0.1901,0-1|H 3.566 1.3876 0.2905,1-1',
  '2-[amino(carbamoyl)amino]acetic acid|C3H7N3O3|67308|3d|16|15|O 3.0128 0.0795 -0.215|O -1.4447 -1.535 -0.5355|O 1.408 -0.7902 1.1388|N -0.5259 0.5773 -0.2551|N -0.7152 1.8653 0.2462,3-1|N -2.672 0.0678 0.5258|C 0.7449 0.3046 -0.9037,3-1|C -1.5338 -0.3773 -0.1206,1-2,3-1,5-1|C 1.726 -0.192 0.1192,0-1,2-2,6-1|H 1.1163 1.2202 -1.3761,6-1|H 0.6174 -0.4719 -1.6643,6-1|H -0.6808 2.5058 -0.5458,4-1|H 0.0879 2.0861 0.8334,4-1|H -2.7485 1.0195 0.8685,5-1|H -3.4659 -0.5454 0.6769,5-1|H 3.644 -0.2558 0.4568,0-1',
  '2-[amino(carboxy)amino]acetic acid|C3H6N2O4|19417400|3d|15|14|O -1.3611 0.0106 -1.3518|O 2.6367 0.0321 -0.5019|O -2.9501 -0.3745 0.2212|O 1.3548 -1.6703 0.2475|N 0.555 0.5117 0.3547|N 0.7923 1.8608 0.1012,4-1|C -0.7251 0.1844 0.9502,4-1|C -1.7962 -0.0887 -0.0741,0-1,2-2,6-1|C 1.4937 -0.4661 0.0532,1-1,3-2,4-1|H -1.0484 1.0125 1.59,6-1|H -0.6114 -0.7191 1.5585,6-1|H 1.6558 2.109 0.5826,5-1|H 0.9847 1.9486 -0.896,5-1|H -2.0757 -0.1722 -1.9985,0-1|H 3.2818 -0.6784 -0.705,1-1',
  '2-[amino(carboxymethyl)amino]acetic acid|C4H8N2O4|87983|3d|18|17|O -3.4733 -0.6655 0.3157|O 3.4868 -0.6685 0.2787|O -2.4286 1.2564 -0.2985|O 2.4236 1.2603 -0.2794|N -0.0024 -0.025 -0.1568|N 0.0021 0.3876 1.2186,4-1|C -1.205 -0.8175 -0.4099,4-1|C 1.203 -0.8149 -0.3977,4-1|C -2.4112 0.0413 -0.1474,0-1,2-2,6-1|C 2.405 0.0459 -0.1233,1-1,3-2,7-1|H -1.245 -1.7095 0.2284,6-1|H -1.2506 -1.1347 -1.4576,6-1|H 1.2593 -1.1348 -1.4441,7-1|H 1.2387 -1.7038 0.2454,7-1|H -0.7249 1.0814 1.3829,5-1|H -0.1927 -0.4018 1.8334,5-1|H -4.245 -0.0883 0.4993,0-1|H 4.2667 -0.0945 0.4356,1-1',
  '2-[amino(dihydroxy)methoxy]acetamide|C3H8N2O4|21894207|3d|17|16|O -0.271 0.4867 -0.0141|O -1.8802 -0.8556 -1.1197|O -1.8262 -0.7458 1.1868|O 2.2894 1.2944 -0.0215|N -2.5819 1.1256 -0.0249|N 3.0935 -0.8615 0.012|C -1.6288 0.0121 -0.0115,0-1,1-1,2-1,4-1|C 0.7144 -0.539 -0.0015,0-1|C 2.0908 0.0831 -0.0055,3-2,5-1,7-1|H 0.6156 -1.1529 0.9002,7-1|H 0.6171 -1.1687 -0.8923,7-1|H -3.5302 0.7531 -0.0425,4-1|H -2.464 1.6519 -0.8893,4-1|H -2.5927 -0.4487 -1.6403,1-1|H -2.5258 -0.2948 1.6884,2-1|H 2.9004 -1.858 0.0251,5-1|H 4.07 -0.5861 0.0118,5-1',
  '2-[amino(dimethyl)ammonio]acetate|C4H10N2O2|2349379|3d|18|17|O -1.6604 1.2307 0.1295|O -2.2744 -0.9691 0.0658|N 1.0677 -0.0482 -0.0039|N 2.1817 -0.5356 -0.7419,2-1|C -0.1777 -0.3684 -0.7955,2-1|C 1.0891 -0.7568 1.3289,2-1|C 1.2715 1.4395 0.1532,2-1|C -1.4975 0.0080 -0.1362,0-1,1-2,4-1|H -0.111 0.1548 -1.7589,4-1|H -0.1683 -1.4474 -1.0035,4-1|H 2.0492 -0.5629 1.8197,5-1|H 0.2761 -0.3634 1.9464,5-1|H 0.951 -1.8312 1.1672,5-1|H 1.1328 1.9297 -0.8159,6-1|H 0.5627 1.8248 0.8902,6-1|H 2.2872 1.6196 0.5245,6-1|H 2.0904 -1.5399 -0.8946,3-1|H 2.2016 -0.1078 -1.6676,3-1',
  '2-[amino(dimethyl)ammonio]ethanolate|C4H12N2O|10329258|3d|19|18|O -2.7574 0.0942 0.1906|N 0.8532 0.0115 0.0268|N 1.8232 0.337 1.015,1-1|C -0.5087 0.1399 0.6664,1-1|C 1.0424 0.9935 -1.1041,1-1|C 1.1415 -1.4043 -0.4112,1-1|C -1.5942 -0.1718 -0.3835,0-1,3-1|H -0.5977 1.1668 1.0516,3-1|H -0.5549 -0.5585 1.5149,3-1|H 2.111 1.0538 -1.3427,4-1|H 0.5192 0.6376 -1.9956,4-1|H 0.6719 1.9771 -0.7972,4-1|H 0.9015 -2.092 0.4064,5-1|H 0.5496 -1.6392 -1.2998,5-1|H 2.2035 -1.483 -0.6715,5-1|H -1.4377 -1.2072 -0.7171,6-1|H -1.3778 0.3901 -1.2996,6-1|H 1.6665 1.2837 1.3608,2-1|H 1.7229 -0.2806 1.8204,2-1',
  '2-[amino(ethyl)amino]-2-keto-acetamide|C4H9N3O2|20242929|3d|18|17|O 0.1662 -1.7428 -0.3325|O 2.3308 0.3285 -0.8581|N -0.7646 0.4052 -0.2608|N -0.5189 1.7633 -0.075,2-1|N 1.9322 0.0412 1.4194|C -2.1348 0.0129 -0.5333,2-1|C -2.8916 -0.2842 0.7448,5-1|C 0.2539 -0.5297 -0.1887,0-2,2-1|C 1.6268 0.0057 0.0843,1-2,4-1,7-1|H -2.6359 0.8054 -1.1012,5-1|H -2.1258 -0.8852 -1.1616,5-1|H -2.4095 -1.0876 1.3118,6-1|H -2.939 0.5975 1.3922,6-1|H -3.9162 -0.5947 0.5176,6-1|H -1.1656 2.0976 0.6379,3-1|H -0.7704 2.238 -0.941,3-1|H 1.2769 -0.2598 2.1339,4-1|H 2.8351 0.3745 1.7408,4-1',
  '2-[amino(ethyl)amino]acetaldehyde|C4H10N2O|21327692|3d|17|16|O -1.9439 -1.0388 0.4686|N 0.349 0.4218 0.236|N 1.2548 1.468 0.3661,1-1|C 0.9725 -0.6235 -0.5713,1-1|C -0.8488 0.9429 -0.4171,1-1|C 2.2167 -1.1722 0.0963,3-1|C -2.0003 0.0018 -0.1786,0-2,4-1|H 0.279 -1.4619 -0.7049,3-1|H 1.2306 -0.271 -1.5797,3-1|H -1.1591 1.8986 0.0261,4-1|H -0.7237 1.0942 -1.4959,4-1|H 3.0476 -0.4595 0.094,5-1|H 2.0182 -1.4752 1.1302,5-1|H 2.5622 -2.0613 -0.443,5-1|H 2.0025 1.2353 1.016,2-1|H 1.6874 1.717 -0.5223,2-1|H -2.9547 0.3158 -0.6362,6-1',
  '2-[amino(ethyl)amino]acetic acid|C4H10N2O2|21918329|3d|18|17|O 2.6422 -0.0651 -0.782|O 1.5874 -0.7877 1.0962|N -0.7521 0.3813 0.2504|N -1.6959 1.4616 0.314,2-1|C -1.2969 -0.646 -0.6344,2-1|C 0.5185 0.8917 -0.2628,2-1|C -2.6112 -1.1554 -0.0783,4-1|C 1.608 -0.0804 0.0969,0-1,1-2,5-1|H -1.4466 -0.283 -1.66,4-1|H -0.6044 -1.4945 -0.6911,4-1|H 0.7911 1.8402 0.2178,5-1|H 0.4918 1.0538 -1.3473,5-1|H -2.5242 -1.4387 0.9767,6-1|H -3.4276 -0.4336 -0.1832,6-1|H -2.9165 -2.0524 -0.629,6-1|H -2.05 1.6939 -0.6128,3-1|H -2.4927 1.206 0.8934,3-1|H 3.3516 -0.6912 -0.5231,0-1',
  '2-[amino(ethyl)amino]ethylamine|C4H13N3|13675394|3d|20|19|N -0.529 0.0444 0.2456|N -0.6222 1.3765 -0.2823,0-1|N 3.1665 -0.2879 -0.0883|C 0.7345 -0.535 -0.2047,0-1|C -1.6646 -0.7384 -0.2401,0-1|C 1.8968 0.2817 0.3451,2-1,3-1|C -2.982 -0.1412 0.2247,4-1|H 0.7883 -0.5823 -1.3017,3-1|H 0.8152 -1.5649 0.1674,3-1|H -1.6689 -0.827 -1.3347,4-1|H -1.5958 -1.7562 0.164,4-1|H 1.8684 0.2984 1.441,5-1|H 1.8723 1.3197 -0.0023,5-1|H -2.9867 0.0286 1.307,6-1|H -3.2174 0.8017 -0.2789,6-1|H -3.7996 -0.8348 -0.0012,6-1|H -0.8482 1.3585 -1.2759,1-1|H -1.3638 1.8913 0.1882,1-1|H 3.2492 -1.2445 0.2537,2-1|H 3.9335 0.2333 0.3346,2-1',
  '2-[amino(formyl)amino]-2-imino-acetic acid|C3H5N3O3|21972749|3d|14|13|O -2.0749 0.3456 -1.2162|O -2.2148 0.4982 1.0741|O 3.1517 0.2175 -0.0162|N 0.8023 0.1399 0.0147|N 0.7097 1.5335 0.0034,3-1|N -0.4201 -1.8923 0.0543|C -0.3751 -0.6018 0.0365,3-1,5-2|C -1.668 0.1553 0.0464,0-1,1-2,6-1|C 2.0894 -0.3959 0.0030,2-2,3-1|H 2.0778 -1.4979 0.0128,8-1|H 1.2287 1.8785 0.8101,4-1|H 1.2061 1.8637 -0.8234,4-1|H -1.392 -2.2199 0.0709,5-1|H -2.925 0.8329 -1.2632,0-1',
  '2-[amino(hydroxy)methyl]malononitrile|C4H5N3O|5250906|3d|13|12|O 0.744 1.2007 1.2526|N 2.1594 0.7973 -0.6192|N 0.5063 -2.4238 0.3784|N -2.6559 0.5654 0.0478|C 0.7919 1.0425 -0.1649,0-1,1-1|C -0.1814 -0.075 -0.6042,4-1|C 0.2027 -1.3901 -0.053,2-3,5-1|C -1.567 0.283 -0.2375,3-3,5-1|H 0.4622 1.9955 -0.5958,4-1|H -0.1419 -0.149 -1.6998,5-1|H 2.5183 -0.0532 -0.1884,1-1|H 2.1615 0.6291 -1.6244,1-1|H 1.4612 1.8134 1.4876,0-1',
  '2-[amino(hydroxy)methylene]malononitrile|C4H3N3O|12126105|3d|11|10|O 1.2605 -1.8081 1.0E-4|N -1.057 -2.005 -1.0E-4|N 2.1617 1.5781 0|N -2.2899 1.4186 2.0E-4|C 0.0267 -1.1717 1.0E-4,0-1,1-1|C -0.0165 0.1781 -2.0E-4,4-2|C 1.1864 0.9492 0,2-3,5-1|C -1.272 0.8609 -1.0E-4,3-3,5-1|H -1.9965 -1.6291 -4.0E-4,1-1|H -0.9176 -3.0072 -2.0E-4,1-1|H 1.0764 -2.7629 2.0E-4,0-1',
  '2-[amino(methyl)amino]-2-keto-acetamide|C3H7N3O2|15119011|3d|15|14|O -0.0805 -1.803 -0.0192|O 1.7743 0.3335 -1.1358|N -1.1656 0.2723 0.0033|N -1.0088 1.6561 0.0033,2-1|N 1.8029 0.2834 1.1934|C -0.0736 -0.5784 -0.0169,0-2,2-1|C -2.5235 -0.2388 0.0254,2-1|C 1.2747 0.0748 -0.0534,1-2,4-1,5-1|H -3.0262 0.1198 0.9287,6-1|H -2.5328 -1.3322 0.0244,6-1|H -3.056 0.1217 -0.86,6-1|H -1.4825 2.0149 0.8313,3-1|H -1.518 2.0192 -0.8015,3-1|H 2.7158 0.7106 1.3099,4-1|H 1.3099 0.0233 2.0418,4-1',
  '2-[amino(methyl)amino]acetamidine|C3H10N4|19863733|3d|17|16|N 1.1074 0.1085 0.2681|N 1.3411 -1.3061 0.3446,0-1|N -1.8831 1.126 0.5014|N -1.7567 -1.1257 -0.1659|C 0.0893 0.346 -0.7526,0-1|C 2.3605 0.7778 -0.0788,0-1|C -1.2585 0.0735 -0.1167,2-1,3-2,4-1|H 0.2211 -0.2735 -1.649,4-1|H 0.094 1.3949 -1.076,4-1|H 3.123 0.5956 0.6875,5-1|H 2.2156 1.8632 -0.1218,5-1|H 2.758 0.4452 -1.0454,5-1|H 2.0375 -1.4919 1.0663,1-1|H 0.4929 -1.7736 0.6638,1-1|H -1.467 2.0506 0.5368,2-1|H -2.7847 1.01 0.9515,2-1|H -2.6621 -1.1261 0.3164,3-1',
  '2-[amino(methyl)amino]acetic acid|C3H8N2O2|11768517|3d|15|14|O 2.2153 -0.679 0.5657|O 1.3859 1.0012 -0.7194|N -1.1735 0.1207 -0.2436|N -1.1273 1.0156 0.8784,2-1|C -0.0671 -0.825 -0.1159,2-1|C -2.4589 -0.5765 -0.241,2-1|C 1.2256 -0.0569 -0.1242,0-1,1-2,4-1|H -0.0432 -1.5175 -0.9648,4-1|H -0.1377 -1.4074 0.8118,4-1|H -2.6218 -1.1608 0.6728,5-1|H -2.5226 -1.2579 -1.097,5-1|H -3.286 0.1355 -0.3452,5-1|H -1.8513 1.7256 0.7768,3-1|H -1.3327 0.514 1.7421,3-1|H 3.0559 -0.1742 0.535,0-1',
  '2-[amino(methyl)amino]ethanol|C3H10N2O|11457655|3d|16|15|O -2.6348 -0.2299 0.1827|N 1.0064 -0.0073 -0.3348|N 1.1917 1.3028 0.223,1-1|C -0.2627 -0.5359 0.1598,1-1|C -1.4227 0.3295 -0.3058,0-1,3-1|C 2.122 -0.8592 0.0751,1-1|H -0.2755 -0.6204 1.2558,3-1|H -0.4185 -1.5542 -0.2203,3-1|H -1.4817 0.3565 -1.3989,4-1|H -1.3684 1.3595 0.0604,4-1|H 2.0114 -1.8624 -0.352,5-1|H 2.2004 -0.9588 1.1647,5-1|H 3.0717 -0.4619 -0.3022,5-1|H 1.3247 1.244 1.2323,2-1|H 2.0414 1.7174 -0.1575,2-1|H -2.5934 -0.2187 1.1542,0-1',
  '2-[amino(methyl)amino]ethylamine|C3H11N3|10080325|3d|17|16|N -1.0136 0.0083 -0.3339|N 2.6767 0.2227 0.1776|N -1.1899 -1.304 0.2216,0-1|C 0.2505 0.546 0.1639,0-1|C 1.4129 -0.324 -0.3045,1-1,3-1|C -2.1366 0.851 0.0753,0-1|H 0.2521 0.6216 1.2607,3-1|H 0.3889 1.5624 -0.2282,3-1|H 1.4382 -0.3721 -1.3996,4-1|H 1.3354 -1.3493 0.0714,4-1|H -2.0333 1.8556 -0.3503,5-1|H -2.2176 0.9486 1.1648,5-1|H -3.0824 0.4467 -0.3041,5-1|H 2.8055 1.1651 -0.1888,1-1|H 3.4477 -0.3338 -0.1893,1-1|H -1.3265 -1.2478 1.2305,2-1|H -2.035 -1.725 -0.1621,2-1',
  '2-[amino(methyl)amino]propionic acid|C4H10N2O2|18518837|3d|18|17|O 1.9222 -0.5843 -1.0044|O 1.7216 0.038 1.1717|N -1.1191 -0.2883 0.3359|N -2.4108 0.1675 -0.0945,2-1|C -0.1043 0.4639 -0.3993,2-1|C -0.2608 1.9516 -0.1147,4-1|C -1.0063 -1.7204 0.063,2-1|C 1.2575 -0.028 0.0424,0-1,1-2,4-1|H -0.1949 0.3114 -1.4846,4-1|H -0.3344 2.1569 0.9601,5-1|H 0.618 2.499 -0.4769,5-1|H -1.1317 2.3891 -0.6139,5-1|H -1.8293 -2.2638 0.544,6-1|H -0.0889 -2.1456 0.4836,6-1|H -1.0384 -1.9491 -1.0094,6-1|H -2.6182 1.081 0.3031,3-1|H -2.4504 0.2558 -1.1088,3-1|H 2.8064 -0.9169 -0.7403,0-1',
  '2-[amino(methyl)amino]propionitrile|C4H9N3|19920796|3d|16|15|N -0.9243 0.3221 0.3252|N -2.2087 -0.2331 0.0031,0-1|N 2.4903 0.502 0.1436|C 0.0961 -0.4642 -0.3642,0-1|C 0.0021 -1.9212 0.0793,3-1|C -0.8891 1.7182 -0.1088,0-1|C 1.4337 0.0761 -0.0782,2-3,3-1|H -0.0509 -0.4328 -1.4537,3-1|H 0.0186 -2.0173 1.1721,4-1|H -0.8922 -2.4268 -0.3,4-1|H 0.8598 -2.4917 -0.299,4-1|H -1.7185 2.2761 0.3439,5-1|H -0.973 1.8242 -1.1976,5-1|H 0.0216 2.2277 0.2234,5-1|H -2.2783 -0.4519 -0.9895,1-1|H -2.3676 -1.0934 0.5229,1-1',
  '2-[amino(methyl)amino]propylamine|C4H13N3|22001023|3d|20|19|N 1.083 -0.1772 -0.3146|N -2.6243 -0.2693 0.2323|N 1.2685 -1.5466 0.0706,0-1|C -0.1978 0.2763 0.2345,0-1|C -1.3117 -0.6449 -0.2852,1-1,3-1|C -0.4031 1.7406 -0.1532,3-1|C 2.1853 0.6212 0.2157,0-1|H -0.1925 0.2212 1.3337,3-1|H -1.1695 -1.6889 0.0101,4-1|H -1.3503 -0.615 -1.3809,4-1|H -0.2854 1.8938 -1.2323,5-1|H -1.41 2.0805 0.1128,5-1|H 0.2832 2.4135 0.3711,5-1|H 3.1474 0.1727 -0.064,6-1|H 2.1662 0.7018 1.3093,6-1|H 2.2057 1.6262 -0.2176,6-1|H -2.6219 -0.3308 1.2496,1-1|H -3.3219 -0.9366 -0.0942,1-1|H 0.9612 -1.7137 1.027,2-1|H 0.7504 -2.1687 -0.5454,2-1',
  '2-[amino(methyl)ammonio]acetate|C3H8N2O2|33778680|3d|15|14|O 1.6585 0.7163 -0.9946|O 1.9805 -0.7458 0.7314|N -1.2028 0.1664 -0.2541|N -2.3704 0.5848 0.4143,2-1|C -0.0364 0.4466 0.6378,2-1|C -1.3625 -1.2795 -0.5986,2-1|C 1.3332 0.1111 0.0637,0-1,1-2,4-1|H -1.1135 0.7161 -1.12,2-1|H -0.0439 1.5226 0.8568,4-1|H -0.1978 -0.0938 1.5802,4-1|H -1.4626 -1.8637 0.3217,5-1|H -2.2469 -1.3925 -1.2338,5-1|H -0.478 -1.5951 -1.1583,5-1|H -3.1745 0.4635 -0.2017,3-1|H -2.3177 1.588 0.592,3-1',
  '2-[amino(vinyloxy)amino]ethanol|C4H10N2O2|20598169|3d|18|17|O 0.8268 0.2029 0.3896|O -3.1581 0.9383 0.1468|N 0.0521 -0.812 -0.3119,0-1|N 0.4504 -2.1255 0.0948,2-1|C -1.327 -0.6004 0.1235,2-1|C -1.8112 0.783 -0.2804,1-1,4-1|C 2.0049 0.3791 -0.2639,0-1|C 2.9621 1.2345 0.1014,6-2|H -1.4376 -0.7196 1.2108,4-1|H -1.9921 -1.346 -0.3329,4-1|H -1.7775 0.9092 -1.3678,5-1|H -1.2234 1.5798 0.1861,5-1|H -0.1532 -2.8215 -0.3403,3-1|H 0.3423 -2.2268 1.103,3-1|H -3.4455 1.8248 -0.1309,1-1|H 2.1417 -0.222 -1.1543,6-1|H 3.8738 1.3246 -0.4784,7-1|H 2.8494 1.8557 0.9829,7-1',
  '2-[amino-[(E)-hydrazonomethyl]amino]acetic acid|C3H8N4O2|18347979|3d|17|16|O -3.1786 0.6114 0.4306|O -1.6671 0.5318 -1.2596|N 0.2643 -0.6469 0.3198|N 0.3832 -1.7819 -0.481,2-1|N 2.5192 0.0212 -0.1551|N 3.3426 1.0729 0.0145,4-1|C -1.0293 -0.3377 0.8925,2-1|C -1.9692 0.3057 -0.0943,0-1,1-2,6-1|C 1.3349 0.2236 0.3325,2-1,4-2|H -0.9095 0.3452 1.7415,6-1|H -1.5039 -1.2521 1.268,6-1|H 1.0768 1.1718 0.8422,8-1|H 1.3308 -2.1499 -0.3966,3-1|H -0.2249 -2.514 -0.1152,3-1|H -3.7708 1.0291 -0.2305,0-1|H 3.3094 1.4157 0.9739,5-1|H 4.3008 0.7839 -0.1728,5-1',
  '2-[amino-[(E)-hydrazonomethyl]amino]propionic acid|C4H10N4O2|22116400|3d|20|19|O -3.0261 0.6537 0.0273|O -1.0699 1.4986 -0.7447|N 0.3231 -0.7691 -0.2567|N 0.6775 -1.5416 -1.3617,2-1|N 2.5423 0.1234 -0.0697|N 3.2177 1.0833 0.5905,4-1|C -1.0667 -0.74 0.1492,2-1|C -1.1871 -0.9803 1.6446,6-1|C -1.6948 0.5843 -0.2192,0-1,1-2,6-1|C 1.2838 0.0877 0.2405,2-1,4-2|H -1.6285 -1.5197 -0.3816,6-1|H -0.7925 -0.1457 2.2344,7-1|H -2.2366 -1.1042 1.9345,7-1|H -0.6503 -1.8876 1.9426,7-1|H 0.8685 0.7861 0.9908,9-1|H 1.6747 -1.7516 -1.3189,3-1|H 0.2095 -2.4452 -1.2956,3-1|H -3.4052 1.5156 -0.2477,0-1|H 3.0097 1.0597 1.5881,5-1|H 4.2178 0.9244 0.4844,5-1',
  '2-[aminomethyl(carboxy)amino]acetic acid|C4H8N2O4|180344|3d|18|17|O -2.309 0.9994 0.588|O 1.6343 0.199 1.3232|O -0.7252 2.074 -0.604|O 3.1314 -0.1333 -0.3489|N -0.4878 -0.2066 -0.1548|N -1.8648 -2.1398 -0.4045|C 0.7859 -0.3343 -0.8515,4-1|C -1.0033 -1.405 0.511,4-1,5-1|C -1.1337 1.0306 -0.1022,0-1,2-2,4-1|C 1.9721 -0.084 0.0436,1-1,3-2,6-1|H 0.8235 0.4058 -1.6578,6-1|H 0.863 -1.338 -1.2804,6-1|H -1.5774 -1.12 1.3975,7-1|H -0.1658 -2.0288 0.841,7-1|H -1.3217 -2.4373 -1.2135,5-1|H -2.1897 -2.9927 0.0491,5-1|H -2.7404 1.8801 0.6123,0-1|H 2.4228 0.3568 1.885,1-1',
  '2-[aminooxy(2-hydroxyethyl)amino]ethanol|C4H12N2O3|19742625|3d|21|20|O 0.4225 1.5701 -0.4272|O -3.3548 -1.1823 -0.1215|O 3.2079 -1.4332 -0.1032|N -0.0117 0.3306 0.1961,0-1|N -0.1208 2.7169 0.2787,0-1|C -1.3372 0.08 -0.3612,3-1|C 0.9464 -0.6705 -0.2626,3-1|C -2.0661 -0.9835 0.4447,1-1,5-1|C 2.3138 -0.4281 0.3563,2-1,6-1|H -1.9601 0.9836 -0.3272,5-1|H -1.298 -0.1994 -1.4228,5-1|H 0.6272 -1.6797 0.0235,6-1|H 1.0352 -0.6828 -1.3577,6-1|H -2.1918 -0.6696 1.4865,7-1|H -1.5439 -1.9443 0.4265,7-1|H 2.2658 -0.4823 1.4492,8-1|H 2.7249 0.5448 0.0685,8-1|H -3.8014 -1.8587 0.4158,1-1|H 4.0702 -1.2593 0.3112,2-1|H -0.5715 3.212 -0.4891,4-1|H 0.735 3.2266 0.4919,4-1',
  '2-[bis(methylamino)amino]ethanol|C4H13N3O|22635088|3d|21|20|O -3.19 0.0115 0.0606|N 0.4966 -0.0012 -0.0831|N 1.423 0.9845 0.4319,1-1|N 0.8152 -1.3133 0.4315,1-1|C -0.845 0.3341 0.4046,1-1|C -1.9097 -0.3258 -0.4571,0-1,4-1|C 1.3262 2.1831 -0.3994,2-1|C 1.8838 -1.8729 -0.389,3-1|H -1.057 1.4097 0.3746,4-1|H -0.9868 0.0607 1.4612,4-1|H -1.82 -1.4169 -0.4488,5-1|H -1.8513 0.0263 -1.4926,5-1|H 1.2137 1.2052 1.4046,2-1|H 1.135 -1.2252 1.3955,3-1|H 1.4617 1.9477 -1.4612,6-1|H 2.1353 2.8659 -0.1193,6-1|H 0.3906 2.7344 -0.2718,6-1|H 1.5794 -1.9546 -1.4385,7-1|H 2.1124 -2.8842 -0.0376,7-1|H 2.8078 -1.2874 -0.3296,7-1|H -3.8505 -0.4169 -0.5102,0-1',
  '2-[carbamoyl(methyl)amino]acetamide|C4H9N3O2|43216339|3d|18|17|O 1.4439 -0.0419 -1.3636|O -2.651 -0.1453 -0.4788|N -0.5871 0.5618 0.3316|N 2.9504 -0.3857 0.3387|N -1.2061 -1.7108 0.3089|C 0.6991 0.2091 0.9269,2-1|C -0.8035 1.9797 0.0767,2-1|C 1.7087 -0.0618 -0.1647,0-2,3-1,5-1|C -1.5544 -0.4051 0.0242,1-2,2-1,4-1|H 1.0497 1.0549 1.5306,5-1|H 0.6224 -0.6489 1.5991,5-1|H -0.7828 2.5168 1.0293,6-1|H -1.7699 2.1492 -0.4048,6-1|H -0.0096 2.3537 -0.5757,6-1|H 3.1426 -0.4096 1.3351,3-1|H 3.7231 -0.6068 -0.2805,3-1|H -0.2851 -2.0127 0.5999,4-1|H -1.8677 -2.4591 0.1277,4-1',
  '2-[carbamoyl(methyl)amino]acetic acid|C4H8N2O3|439375|3d|17|16|O 2.9813 0.0225 -0.2399|O -2.6467 -0.074 0.4895|O 1.3759 -0.7438 1.1745|N -0.5493 0.6204 -0.242|N -1.3149 -1.5842 -0.5614|C 0.7092 0.2828 -0.9019,3-1|C -0.6776 1.9965 0.2183,3-1|C -1.5711 -0.3222 -0.0627,1-2,3-1,4-1|C 1.6933 -0.1982 0.1256,0-1,2-2,5-1|H 1.0973 1.1926 -1.3743,5-1|H 0.5899 -0.4665 -1.6864,5-1|H -0.6285 2.6651 -0.6461,6-1|H 0.1411 2.2214 0.9077,6-1|H -1.6295 2.1515 0.7326,6-1|H -0.4179 -1.8964 -0.9104,4-1|H -2.024 -2.3069 -0.4894,4-1|H 3.6142 -0.302 0.4357,0-1',
  '2-[carbamoyl(nitroso)amino]acetic acid methyl ester|C4H7N3O4|135701|3d|18|17|O 1.3694 -0.3228 -0.8548|O 2.6341 -0.1618 1.0604|O -1.4417 -1.9266 0.603|O -0.4548 2.5151 -0.0995|N -0.8624 0.3047 0.3132|N -1.2232 1.5883 -0.3777,3-2,4-1|N -2.7345 -0.671 -0.7815|C 0.2768 0.271 1.1844,4-1|C 1.5593 -0.0925 0.4734,0-1,1-2,7-1|C -1.6642 -0.8316 0.0782,2-2,4-1,6-1|C 2.5411 -0.6727 -1.599,0-1|H 0.4043 1.2305 1.6949,7-1|H 0.1097 -0.4982 1.9468,7-1|H 2.2479 -0.8285 -2.6406,10-1|H 2.9718 -1.6013 -1.2126,10-1|H 3.2725 0.1401 -1.5579,10-1|H -2.9636 0.2033 -1.2399,6-1|H -3.3466 -1.4537 -0.9883,6-1',
  '2-[carbamoyl(nitroso)amino]acetic acid|C3H5N3O4|43256|3d|15|14|O -1.3595 0.3788 1.3644|O 1.3236 1.9171 -0.3915|O -2.953 0.6476 -0.2282|O -0.0647 -2.4655 -0.1415|N 0.5528 -0.2706 -0.3006|N 0.8521 -1.6739 0.1039,3-2,4-1|N 2.6824 0.3348 0.511|C -0.7346 0.018 -0.9187,4-1|C -1.7995 0.3788 0.0847,0-1,2-2,7-1|C 1.5004 0.7349 -0.0835,1-2,4-1,6-1|H -1.0706 -0.8303 -1.5224,7-1|H -0.613 0.8823 -1.581,7-1|H 2.8812 -0.6205 0.7846,6-1|H 3.4152 1.0114 0.6989,6-1|H -2.0702 0.6169 1.9973,0-1',
  '2-[carbazoyl(methyl)amino]acetamide|C4H10N4O2|43374377|3d|20|19|O -1.0082 -1.4278 0.558|O 1.7353 -0.3317 -1.3837|N -0.1098 0.7008 0.3145|N -2.3559 0.2597 -0.2415|N 3.3187 -0.5763 0.2655|N -3.4408 -0.5903 -0.3488,3-1|C 1.1746 0.3131 0.8822,2-1|C -0.2434 2.105 -0.0648,2-1|C -1.1495 -0.2453 0.23,0-2,2-1,3-1|C 2.079 -0.2073 -0.2113,1-2,4-1,6-1|H 1.6355 1.1679 1.3883,6-1|H 1.0266 -0.4866 1.6165,6-1|H 0.7419 2.543 -0.2512,7-1|H -0.7367 2.6387 0.7522,7-1|H -0.8338 2.2046 -0.9788,7-1|H -2.5137 1.2389 -0.4469,3-1|H 3.5756 -0.4776 1.2425,4-1|H 4.0245 -0.9574 -0.3558,4-1|H -3.7766 -0.52 -1.3085,5-1|H -4.1791 -0.2019 0.2367,5-1',
  '2-[carboxy(methyl)amino]acetic acid|C4H7NO4|21718772|3d|16|15|O -1.3529 0.0325 -1.3541|O 1.2062 -1.6827 0.2966|O -2.9301 -0.3951 0.2198|O 2.6428 -0.1378 -0.4947|N 0.5728 0.5359 0.3473|C -0.7092 0.1814 0.9474,4-1|C 0.7973 1.9529 0.103,4-1|C -1.7811 -0.0905 -0.0762,0-1,2-2,5-1|C 1.5543 -0.3966 0.0109,1-1,3-2,4-1|H -1.0353 1.0008 1.5961,5-1|H -0.5894 -0.7234 1.5511,5-1|H -0.0065 2.3429 -0.5277,6-1|H 1.7548 2.1271 -0.3948,6-1|H 0.7975 2.4788 1.0623,6-1|H -2.068 -0.1496 -2.0003,0-1|H 1.9143 -2.3151 0.0498,1-1',
  '2-[chloro(hydroxy)amino]acetic acid|C2H4ClNO3|19102411|3d|11|10|Cl 2.6218 -0.7889 0.3649|O 1.2516 1.1807 -0.7485|O -2.3622 -0.7599 -0.3299|O -1.3655 1.0055 0.6957|N 1.112 0.1132 0.2267,0-1,1-1|C 0.0231 -0.7046 -0.2828,4-1|C -1.2808 -0.046 0.0739,2-1,3-2,5-1|H 0.0197 -1.6831 0.2124,5-1|H 0.0838 -0.8542 -1.3666,5-1|H 1.15 1.9481 -0.1604,1-1|H -3.2038 -0.326 -0.0733,2-1',
  '2-[chloro(methyl)amino]acetic acid|C3H6ClNO2|15284006|3d|13|12|Cl -1.162 1.45 0.7126|O 2.2269 -0.5424 0.6854|O 1.361 0.8348 -0.9009|N -1.175 -0.0172 -0.2752,0-1|C -0.0435 -0.8859 0.0353,3-1|C -2.4335 -0.7451 -0.1425,3-1|C 1.2261 -0.0942 -0.1147,1-1,2-2,4-1|H 0.0087 -1.7345 -0.6552,4-1|H -0.1106 -1.2624 1.0632,4-1|H -2.6043 -1.0896 0.8838,5-1|H -2.4501 -1.6153 -0.8079,5-1|H -3.2761 -0.1086 -0.4347,5-1|H 3.0525 -0.0272 0.5619,1-1',
  '2-[cyano(methyl)amino]acetamide|C4H7N3O|22353036|3d|15|14|O 1.3549 -0.6432 -1.1926|N -0.7975 0.5077 0.0071|N 2.7655 -0.2211 0.5724|N -2.4686 -1.3548 0.1965|C 0.4883 0.4962 0.7562,1-1|C -1.1936 1.8901 -0.3769,1-1|C 1.5469 -0.1812 -0.0715,0-2,2-1,4-1|C -1.696 -0.4937 0.109,1-1,3-3|H 0.8212 1.5117 0.999,4-1|H 0.3648 -0.0492 1.6993,4-1|H -1.4923 2.4557 0.511,5-1|H -2.0355 1.8618 -1.0762,5-1|H -0.3624 2.4019 -0.872,5-1|H 2.9028 0.1679 1.4999,2-1|H 3.574 -0.648 0.1326,2-1',
  '2-[diaminomethyl(methyl)amino]acetic acid|C4H11N3O2|4635864|3d|20|19|O -2.5971 0.6238 -0.8862|O -2.2825 -0.943 0.7289|N 0.4534 0.0899 0.5194|N 2.1957 -1.4565 -0.1261|N 2.4414 0.8399 -0.7315|C 1.8977 -0.0784 0.2693,2-1,3-1,4-1|C -0.3997 -0.2667 -0.6157,2-1|C 0.1256 1.4292 1.0085,2-1|C -1.8345 -0.2382 -0.1667,0-1,1-2,6-1|H 2.4287 0.0989 1.2125,5-1|H -0.2155 -1.2822 -0.9837,6-1|H -0.2602 0.4183 -1.4607,6-1|H -0.8767 1.467 1.4484,7-1|H 0.1838 2.1921 0.2238,7-1|H 0.8072 1.7215 1.8162,7-1|H 1.8908 -2.0885 0.6129,3-1|H 3.2052 -1.5722 -0.2031,3-1|H 2.3705 1.7975 -0.3914,4-1|H 3.4375 0.6563 -0.845,4-1|H -3.5329 0.6173 -0.5921,0-1',
  '2-[diaminomethylene(methyl)ammonio]acetate|C4H9N3O2|7058172|3d|18|17|O 1.9493 -0.9316 0.7864|O 2.2182 1.2569 0.1786|N -0.511 -0.5384 -0.3924|N -1.252 1.777 -0.1283|N -2.6484 0.0014 0.6657|C 0.7316 -0.094 -1.0401,2-1|C -1.466 0.4087 0.0457,2-2,3-1,4-1|C -0.7504 -1.9763 -0.202,2-1|C 1.7287 0.0962 0.0864,0-1,1-2,5-1|H 1.0864 -0.8729 -1.7243,5-1|H 0.5654 0.8011 -1.6443,5-1|H 0.0795 -2.5604 -0.6105,7-1|H -1.6646 -2.2618 -0.7294,7-1|H -0.8352 -2.1902 0.8669,7-1|H -0.4044 2.1571 -0.538,3-1|H -1.9482 2.4515 0.1815,3-1|H -3.3339 0.6841 0.9807,4-1|H -2.8661 -0.9785 0.8248,4-1',
  '2-[dimethylamino(nitroso)amino]acetamide|C4H10N4O2|21546665|3d|20|19|O 1.9211 -0.0297 1.2601|O -1.0242 2.3776 0.1858|N -0.9641 -1.0546 -0.0418|N -0.5144 0.3316 0.0681,2-1|N -1.4464 1.2484 -0.0904,1-2,3-1|N 2.8765 -0.5319 -0.7679|C 0.6921 0.495 -0.7507,3-1|C -1.9058 -1.2926 -1.1375,2-1|C -1.5027 -1.5009 1.242,2-1|C 1.8678 -0.0428 0.0322,0-2,5-1,6-1|H 0.6105 0.0099 -1.7315,6-1|H 0.9356 1.5493 -0.9425,6-1|H -1.5029 -0.95 -2.0971,7-1|H -2.8793 -0.8143 -0.9779,7-1|H -2.0817 -2.3691 -1.2457,7-1|H -0.763 -1.3706 2.0405,8-1|H -1.737 -2.5708 1.2048,8-1|H -2.4146 -0.9627 1.526,8-1|H 2.8207 -0.525 -1.7813,5-1|H 3.7226 -0.9176 -0.3619,5-1',
  '2-[ethyl(hydroxy)amino]-2-hydroxy-acetic acid|C4H9NO4|19803242|3d|18|17|O 0.4485 1.7112 -0.3459|O -0.765 0.1155 1.3485|O 1.7852 -1.5818 -0.3608|O 2.5054 0.3589 0.5645|N -0.7759 -0.3338 -0.0359,1-1|C -2.041 0.186 -0.553,4-1|C 0.3841 0.3203 -0.6504,0-1,4-1|C -3.2067 -0.5205 0.1118,5-1|C 1.6655 -0.2557 -0.0789,2-1,3-2,6-1|H 0.4037 0.1986 -1.7385,6-1|H -2.1369 1.2687 -0.4036,5-1|H -2.0949 -0.0010 -1.6321,5-1|H -3.1394 -1.6065 -0.0159,7-1|H -3.2652 -0.3039 1.1835,7-1|H -4.1486 -0.192 -0.3404,7-1|H 0.2741 1.8046 0.6061,0-1|H -0.694 -0.7448 1.7962,1-1|H 2.6109 -1.9604 0.0098,2-1',
  '2-[ethyl(hydroxy)amino]-2-keto-acetic acid|C4H7NO4|21124414|3d|16|15|O 0.6961 1.7112 -0.1707|O -0.3112 -1.734 -0.234|O -2.5642 -0.7594 0.2071|O -1.6969 1.3703 0.2111|N 0.7823 0.3176 -0.2685,0-1|C 2.1329 -0.1472 -0.4946,4-1|C 2.8548 -0.4108 0.8107,5-1|C -0.293 -0.5134 -0.1621,1-2,4-1|C -1.6008 0.1656 0.1009,2-1,3-2,7-1|H 2.0904 -1.0808 -1.0669,5-1|H 2.671 0.595 -1.0939,5-1|H 2.924 0.501 1.4132,6-1|H 2.3301 -1.1644 1.4075,6-1|H 3.87 -0.772 0.6199,6-1|H 0.8827 1.8355 0.7755,0-1|H -3.4423 -0.3624 0.3906,2-1',
  '2-[ethyl(hydroxy)amino]acetamide|C4H10N2O2|18988872|3d|18|17|O 0.8674 0.6927 1.2629|O -1.7045 -1.334 0.2808|N 0.7068 -0.0767 0.0398,0-1|N -2.8039 0.6422 -0.1238|C 1.9332 0.1726 -0.7121,2-1|C -0.4454 0.5179 -0.6217,2-1|C 3.136 -0.4479 -0.0218,4-1|C -1.6896 -0.1668 -0.1042,1-2,3-1,5-1|H 1.8487 -0.2792 -1.708,4-1|H 2.1064 1.2468 -0.8559,4-1|H -0.4977 1.6049 -0.4851,5-1|H -0.4271 0.318 -1.7007,5-1|H 3.3334 0.014 0.951,6-1|H 2.9938 -1.5232 0.131,6-1|H 4.031 -0.3142 -0.6383,6-1|H 0.7803 -0.0228 1.9156,0-1|H -2.776 1.6009 -0.4557,3-1|H -3.7034 0.2976 0.1951,3-1',
  '2-[ethyl(hydroxy)amino]acetic acid|C4H9NO3|21801022|3d|17|16|O 0.9309 -0.9239 1.079|O -2.8385 0.6651 0.1314|O -1.6709 -1.1077 -0.6787|N 0.7133 -0.0563 -0.066,0-1|C 1.9096 0.7764 -0.1283,3-1|C -0.4585 0.7359 0.2913,3-1|C 3.1064 -0.0749 -0.5009,4-1|C -1.6924 -0.0145 -0.1277,1-1,2-2,5-1|H 1.7853 1.5456 -0.9,4-1|H 2.0989 1.2909 0.8223,4-1|H -0.4694 1.6762 -0.2734,5-1|H -0.5056 0.9639 1.3622,5-1|H 3.3446 -0.8146 0.2705,6-1|H 2.9408 -0.6049 -1.4454,6-1|H 3.9899 0.5597 -0.6287,6-1|H 0.8561 -1.7893 0.6419,0-1|H -3.6321 0.1702 -0.1645,1-1',
  '2-[ethyl(hydroxy)amino]ethanol|C4H11NO2|20513531|3d|18|17|O 0.5983 -1.3451 0.3007|O -3.123 0.2651 0.1263|N 0.5249 -0.0197 -0.2902,0-1|C -0.7367 0.5292 0.1951,2-1|C 1.6613 0.6983 0.2766,2-1|C -1.9017 -0.2569 -0.3818,1-1,3-1|C 2.9768 0.129 -0.2268,4-1|H -0.8372 1.5785 -0.1103,3-1|H -0.7937 0.5237 1.2921,3-1|H 1.6119 1.752 -0.024,4-1|H 1.6505 0.6732 1.3739,4-1|H -1.8601 -1.3158 -0.1073,5-1|H -1.9227 -0.1797 -1.4744,5-1|H 3.1317 -0.9019 0.1079,6-1|H 3.0227 0.1456 -1.3211,6-1|H 3.8124 0.7278 0.1508,6-1|H 0.672 -1.8788 -0.5088,0-1|H -3.8428 -0.2545 -0.2706,1-1',
  '2-[ethyl(nitroso)amino]acetic acid|C4H8N2O3|170434|3d|17|16|O -2.9623 0.1816 -0.3745|O -1.5206 -0.7299 1.1266|O 1.5077 1.877 0.7078|N 0.6669 0.1459 -0.1506|N 1.5489 1.116 -0.2664,2-2,3-1|C 1.1146 -1.1399 -0.7039,3-1|C -0.6264 0.5068 -0.7392,3-1|C 1.9925 -1.8873 0.2854,5-1|C -1.7214 -0.0701 0.1148,0-1,1-2,6-1|H 0.2565 -1.7958 -0.9045,5-1|H 1.6354 -1.0142 -1.6629,5-1|H -0.7319 0.1626 -1.7756,6-1|H -0.7897 1.5941 -0.7277,6-1|H 2.9154 -1.3388 0.5005,7-1|H 1.4666 -2.0589 1.2309,7-1|H 2.273 -2.8637 -0.1232,7-1|H -3.6634 -0.2171 0.184,0-1',
  '2-[formyl(hydroxy)amino]acetic acid|C3H5NO4|12717|3d|13|12|O -1.0476 1.8855 0.0934|O 1.1557 -0.0434 1.3113|O 2.5826 -0.3989 -0.4166|O -1.751 -1.6291 -0.045|N -0.896 0.52 -0.1969,0-1|C 0.305 0.201 -0.9136,4-1|C 1.4656 -0.1107 -0.0044,1-1,2-2,5-1|C -1.8143 -0.4244 0.1719,3-2,4-1|H 0.5715 1.0469 -1.5549,5-1|H 0.1281 -0.6887 -1.5271,5-1|H -2.6641 0.0224 0.7134,7-1|H -0.5274 1.9494 0.9124,0-1|H 1.9265 -0.2508 1.8814,1-1',
  '2-[formyl(hydroxy)amino]propionic acid|C4H7NO4|158514|3d|16|15|O -0.6389 1.3041 -1.2386|O 2.4356 -0.6492 0.6798|O 1.3883 1.3671 0.6573|O -2.4008 -0.7249 1.116|N -0.9051 0.2802 -0.3318,0-1|C 0.2234 -0.6292 -0.1432,4-1|C 0.6068 -1.256 -1.4769,5-1|C 1.3774 0.166 0.4291,1-1,2-2,5-1|C -2.0868 0.1419 0.3083,3-2,4-1|H -0.0564 -1.4024 0.5805,5-1|H 1.3825 -2.0176 -1.3422,6-1|H -0.2579 -1.7379 -1.9461,6-1|H 1.0016 -0.5141 -2.1803,6-1|H -2.8004 0.9326 0.0236,8-1|H -0.3855 2.0218 -0.6335,0-1|H 3.1953 -0.1561 1.0566,1-1',
  '2-[formyl(methyl)amino]-2-hydroxy-acetic acid|C4H7NO4|15640227|3d|16|15|O 0.5872 1.7232 0.7167|O 1.1836 -1.568 -0.5793|O 2.6074 -0.0889 0.3713|O -2.3757 -0.7431 1.0957|N -0.8884 0.2639 -0.4147|C 0.2356 0.366 0.5162,0-1,4-1|C -0.7168 0.7574 -1.7761,4-1|C 1.4628 -0.4179 0.0797,1-1,2-2,5-1|C -2.0956 -0.2925 -0.0096,3-2,4-1|H -0.067 -0.0416 1.4872,5-1|H 0.0834 0.2015 -2.2708,6-1|H -0.4583 1.8192 -1.7397,6-1|H -1.6371 0.6381 -2.3547,6-1|H -2.8398 -0.2992 -0.8225,8-1|H 1.2245 1.7567 1.4505,0-1|H 1.9968 -2.0671 -0.807,1-1',
  '2-[formyl(methyl)amino]acetamide|C4H8N2O2|22450295|3d|16|15|O -1.255 -0.0605 1.3118|O 1.7119 -1.681 -0.042|N 0.9159 0.5166 -0.2045|N -2.621 -0.3524 -0.5143|C -0.317 0.2003 -0.9054,2-1|C 1.1721 1.9138 0.102,2-1|C -1.4194 -0.0613 0.0948,0-2,3-1,4-1|C 1.8125 -0.4755 0.1576,1-2,2-1|H -0.5901 1.0271 -1.5689,4-1|H -0.173 -0.706 -1.5041,4-1|H 1.2395 2.4738 -0.8352,5-1|H 2.1082 2.0306 0.6547,5-1|H 0.3489 2.3057 0.7058,5-1|H 2.6926 -0.0658 0.6795,7-1|H -2.7296 -0.3612 -1.5235,3-1|H -3.4471 -0.5638 0.0354,3-1',
  '2-[formyl(methyl)amino]acetic acid|C4H7NO3|11789184|3d|15|14|O -1.1642 -0.0105 1.3091|O -2.6007 0.3815 -0.4027|O 1.7126 1.6769 -0.0183|N 0.903 -0.5131 -0.2128|C -0.3192 -0.1808 -0.9248,3-1|C 1.1458 -1.9152 0.0823,3-1|C -1.4796 0.0924 -0.0029,0-1,1-2,4-1|C 1.8022 0.4688 0.17,2-2,3-1|H -0.5769 -1.0047 -1.5973,4-1|H -0.1476 0.7285 -1.5104,4-1|H 1.2345 -2.463 -0.8602,5-1|H 0.3072 -2.3132 0.6603,5-1|H 2.0679 -2.0429 0.6557,5-1|H 2.6735 0.0474 0.6975,7-1|H -1.935 0.1721 1.8876,0-1',
  '2-[hydroxy(2-hydroxyethyl)amino]ethanol|C4H11NO3|14344578|3d|19|18|O -0.0204 1.4482 -0.3497|O 3.5968 -0.4857 -0.154|O -3.5915 -0.4875 -0.1566|N 0.0046 0.1559 0.3161,0-1|C 1.2051 -0.4954 -0.1863,3-1|C -1.1998 -0.5212 -0.1561,3-1|C 2.4519 0.192 0.347,1-1,4-1|C -2.4467 0.1938 0.3395,2-1,5-1|H 1.2346 -0.5176 -1.2843,4-1|H 1.2277 -1.5445 0.1363,4-1|H -1.2205 -1.5544 0.2138,5-1|H -1.2232 -0.5908 -1.2522,5-1|H 2.4822 0.1582 1.4414,6-1|H 2.5117 1.2363 0.024,6-1|H -2.5035 1.2325 -0.0011,7-1|H -2.4967 0.1882 1.4333,7-1|H -0.0121 2.0307 0.4289,0-1|H 4.3776 -0.0315 0.2061,1-1|H -3.5613 -0.4448 -1.1277,2-1',
  '2-[hydroxy(2-ketoethyl)amino]acetic acid|C4H7NO4|19860659|3d|16|15|O -0.2681 0.0023 -1.4252|O 3.1479 -0.4654 -0.098|O 1.8823 1.384 0.2766|O -2.8578 1.0309 0.1313|N -0.3925 -0.1313 0.0163,0-1|C 0.8433 -0.7854 0.4325,4-1|C -1.5406 -1.0113 0.2056,4-1|C 1.9877 0.1655 0.2152,1-1,2-2,5-1|C -2.8021 -0.1893 0.2457,3-2,6-1|H 1.0178 -1.7072 -0.136,5-1|H 0.822 -1.0273 1.5009,5-1|H -1.6309 -1.777 -0.5733,6-1|H -1.4894 -1.5166 1.1776,6-1|H -3.7275 -0.7721 0.3965,8-1|H -0.3662 0.9662 -1.5069,0-1|H 3.879 0.1696 -0.2546,1-1',
  '2-[hydroxy(methyl)amino]-2-keto-acetic acid|C3H5NO4|20674519|3d|13|12|O 1.2785 1.4947 -0.0115|O -0.1915 -1.7805 -0.0062|O -2.3219 -0.4837 0.0093|O -1.1686 1.5058 0.0099|N 1.1776 0.0987 -0.0027,0-1|C 2.4662 -0.5576 0.018,4-1|C -0.0094 -0.5713 -0.0126,1-2,4-1|C -1.2308 0.2939 -0.0043,2-1,3-2,6-1|H 3.0271 -0.2593 -0.8722,5-1|H 2.3534 -1.6447 0.0305,5-1|H 3.0091 -0.2362 0.9113,5-1|H 1.3891 1.6588 -0.9636,0-1|H -3.1513 0.0398 0.0255,2-1',
  '2-[hydroxy(methyl)amino]acetic acid|C3H7NO3|270865|3d|14|13|O -1.1571 0.8854 0.9843|O 2.2064 -0.6876 0.5629|O 1.4075 1.0193 -0.7061|N -1.1637 0.1551 -0.2719,0-1|C -0.0694 -0.8015 -0.1462,3-1|C -2.4542 -0.5249 -0.2944,3-1|C 1.2305 -0.0458 -0.1286,1-1,2-2,4-1|H -0.0416 -1.4817 -1.0044,4-1|H -0.1582 -1.3936 0.773,4-1|H -2.5384 -1.1572 -1.1847,5-1|H -3.265 0.2099 -0.3453,5-1|H -2.6146 -1.1505 0.5915,5-1|H -1.0467 1.7897 0.6444,0-1|H 3.052 -0.1906 0.5492,1-1',
  '2-[hydroxy(methyl)amino]ethane-1,1-diol|C3H9NO3|20665581|3d|16|15|O -2.3025 -0.7995 0.3823|O -1.4889 1.0303 -0.821|O 1.4115 0.7269 1.0847|N 1.1869 0.189 -0.2464,2-1|C 0.0278 -0.6838 -0.0994,3-1|C -1.2254 0.1193 0.238,0-1,1-1,4-1|C 2.3905 -0.5822 -0.5381,3-1|H -0.1424 -1.2144 -1.0456,4-1|H 0.1894 -1.4553 0.6658,4-1|H -1.1081 0.6719 1.1771,5-1|H 3.2571 0.0849 -0.6025,6-1|H 2.2996 -1.0831 -1.508,6-1|H 2.5992 -1.3405 0.2256,6-1|H -2.9739 -0.3675 0.937,0-1|H -2.0287 1.7493 -0.4511,1-1|H 1.3481 1.6769 0.8873,2-1',
  '2-[hydroxy(methyl)amino]ethanol|C3H9NO2|14943731|3d|15|14|O -2.6238 0.2151 0.2175|O 1.1611 -1.2773 0.2412|N 1.0047 0.0261 -0.3817,1-1|C -0.2547 0.5375 0.148,2-1|C -1.4227 -0.3074 -0.335,0-1,3-1|C 2.1353 0.8059 0.1101,2-1|H -0.4074 1.5718 -0.1861,3-1|H -0.2544 0.5706 1.2461,3-1|H -1.3426 -1.3489 -0.0090,4-1|H -1.5078 -0.2948 -1.4269,4-1|H 2.0799 1.836 -0.2583,5-1|H 3.0739 0.3824 -0.2633,5-1|H 2.1838 0.8314 1.205,5-1|H 1.2256 -1.8301 -0.5561,1-1|H -2.7224 1.1278 -0.1035,0-1',
  '2-[hydroxy(nitroso)amino]acetic acid|C2H4N2O4|431549|3d|12|11|O -0.6473 0.7991 -1.0427|O 2.6439 -0.5942 -0.4831|O 1.671 1.088 0.6944|O -2.8872 0.1984 0.1608|N -0.7965 0.0092 0.172,0-1|N -1.954 -0.6131 0.1547,3-2,4-1|C 0.3638 -0.8671 0.1665,4-1|C 1.6063 -0.0202 0.1775,1-1,2-2,6-1|H 0.3744 -1.5108 -0.723,6-1|H 0.3914 -1.5029 1.0592,6-1|H -0.6313 1.6916 -0.6561,0-1|H 3.4401 -0.0211 -0.4823,1-1',
  '2-[methoxy(methyl)amino]ethanol|C4H11NO2|293482|3d|18|17|O -1.0421 0.7961 -0.3338|O 3.0193 0.2013 -0.167|N -0.5768 -0.403 0.3547,0-1|C 0.7664 -0.6318 -0.1696,2-1|C 1.7079 0.4549 0.3209,1-1,3-1|C -1.4915 -1.4557 -0.078,2-1|C -2.3832 1.0383 0.0728,0-1|H 0.7803 -0.6731 -1.2671,3-1|H 1.1491 -1.6006 0.1767,3-1|H 1.7487 0.4732 1.4155,4-1|H 1.406 1.4455 -0.0347,4-1|H -1.0731 -2.4384 0.1732,5-1|H -1.6721 -1.4474 -1.1598,5-1|H -2.4488 -1.4207 0.4527,5-1|H -3.0942 0.4975 -0.5598,6-1|H -2.5783 2.1054 -0.0756,6-1|H -2.5479 0.8282 1.1361,6-1|H 3.592 0.9106 0.1714,1-1',
  '2-[methyl(methylamino)amino]ethane-1,1-diol|C4H12N2O2|20555318|3d|20|19|O 2.752 -0.0377 -0.7126|O 1.6866 0.5609 1.2786|N -0.8039 -0.3673 0.2041|N -1.4969 0.521 -0.6988,2-1|C 0.4987 -0.727 -0.3615,2-1|C 1.5254 0.3766 -0.1217,0-1,1-1,4-1|C -1.6339 -1.5599 0.3687,2-1|C -2.5281 1.2334 0.0432,3-1|H 0.8775 -1.6307 0.137,4-1|H 0.4359 -0.9786 -1.4292,4-1|H 1.2189 1.3223 -0.5813,5-1|H -2.5772 -1.3432 0.8805,6-1|H -1.1235 -2.2931 1.0051,6-1|H -1.8614 -2.0478 -0.5873,6-1|H -0.8463 1.2115 -1.0712,3-1|H -3.3635 0.5892 0.3327,7-1|H -2.9497 2.0149 -0.5984,7-1|H -2.1254 1.7267 0.9351,7-1|H 3.2694 0.7661 -0.8898,0-1|H 2.0322 1.46 1.4103,1-1',
  '2-[methyl(methylamino)amino]ethanol|C4H12N2O|10606708|3d|19|18|O -3.0264 -0.2137 0.1581|N 0.58 0.3963 -0.3153|N 1.0642 -0.7976 0.3365,1-1|C -0.8003 0.6593 0.0991,1-1|C -1.7045 -0.5036 -0.2769,0-1,3-1|C 1.4509 1.4999 0.0869,1-1|C 2.4361 -1.0405 -0.0884,2-1|H -1.1731 1.5663 -0.3943,3-1|H -0.8746 0.8487 1.1793,3-1|H -1.4123 -1.4398 0.2077,4-1|H -1.7239 -0.6683 -1.3596,4-1|H 2.4282 1.4651 -0.4072,5-1|H 1.5954 1.5647 1.1728,5-1|H 1.0167 2.4545 -0.237,5-1|H 1.03 -0.6956 1.3507,2-1|H 2.6985 -2.0712 0.1753,6-1|H 3.1651 -0.4024 0.4222,6-1|H 2.5612 -0.9549 -1.1741,6-1|H -3.3171 0.5927 -0.3011,0-1',
  '2-[methyl(methylamino)amino]ethylamine|C4H13N3|23318760|3d|20|19|N 0.5903 0.3853 -0.2398|N 1.216 -0.6623 0.532,0-1|N -3.0639 -0.2707 0.1097|C -0.7791 0.5973 0.2354,0-1|C -1.6973 -0.4623 -0.3596,2-1,3-1|C 1.3855 1.5989 -0.0581,0-1|C 2.3485 -1.1862 -0.2196,1-1|H -1.1435 1.5775 -0.1021,3-1|H -0.832 0.6036 1.3331,3-1|H -1.3706 -1.47 -0.0792,4-1|H -1.6871 -0.4042 -1.4541,4-1|H 2.3938 1.505 -0.4745,5-1|H 1.4705 1.8973 0.9944,5-1|H 0.9272 2.4337 -0.6024,5-1|H 1.5173 -0.3225 1.4445,1-1|H 2.0601 -1.4819 -1.2346,6-1|H 2.7169 -2.087 0.2827,6-1|H 3.1885 -0.4874 -0.2736,6-1|H -3.0944 -0.3581 1.1248,2-1|H -3.6557 -1.014 -0.2589,2-1',
  '2-[methyl(methylol)amino]acetic acid|C4H9NO3|85125|3d|17|16|O 3.1301 0.1507 0.2745|O -2.4681 -0.7761 -0.5192|O -1.966 0.9004 0.9298|N 0.7292 0.1032 0.1035|C -0.3875 0.3562 -0.8086,3-1|C 2.0067 0.2972 -0.592,0-1,3-1|C 0.6302 -1.2488 0.6556,3-1|C -1.6746 0.2172 -0.0437,1-1,2-2,4-1|H -0.383 -0.3318 -1.6633,4-1|H -0.3573 1.377 -1.2074,4-1|H 2.0547 1.313 -0.9999,5-1|H 2.1221 -0.4117 -1.4208,5-1|H 1.4794 -1.4618 1.3152,6-1|H 0.6148 -2.0155 -0.1282,6-1|H -0.2571 -1.3754 1.2846,6-1|H 3.926 0.3037 -0.2629,0-1|H -3.2938 -0.8662 0.0028,1-1',
  '2-[methyl(methylol)amino]ethanol|C4H11NO2|22024138|3d|18|17|O -3.1222 -0.3455 0.0856|O 2.8696 -0.3915 -0.3095|N 0.5245 0.1355 -0.1704|C -0.7495 -0.3206 0.3879,2-1|C -1.9102 0.1325 -0.4833,0-1,3-1|C 1.6163 -0.7369 0.2773,1-1,2-1|C 0.7714 1.5266 0.2124,2-1|H -0.8892 -0.0019 1.4295,3-1|H -0.7882 -1.4184 0.4167,3-1|H -1.8219 -0.2718 -1.4975,4-1|H -1.9797 1.2223 -0.5432,4-1|H 1.4118 -1.7718 -0.0191,5-1|H 1.7295 -0.7073 1.3678,5-1|H 1.7008 1.893 -0.2377,6-1|H 0.8494 1.6498 1.299,6-1|H -0.018 2.1911 -0.1527,6-1|H -3.8454 -0.0501 -0.4934,0-1|H 3.5275 -1.0197 0.0341,1-1',
  '2-[methyl(nitro)amino]acetic acid|C3H6N2O4|146544|3d|15|14|O 2.6782 -0.3064 -0.6748|O 1.6652 -0.0581 1.3438|O -2.4768 -0.7362 0.2609|O -0.5499 -1.5666 -0.406|N -0.6911 0.62 0.0978|N -1.2806 -0.6389 -0.0381,2-1,3-2,4-1|C 0.5722 0.8147 -0.6193,4-1|C -1.5825 1.7673 -0.0942,4-1|C 1.6652 0.1041 0.13,0-1,1-2,6-1|H 0.8697 1.8704 -0.6443,6-1|H 0.5095 0.4596 -1.6548,6-1|H -2.4456 1.7245 0.58,7-1|H -1.948 1.8233 -1.1259,7-1|H -1.0689 2.7064 0.1418,7-1|H 3.3906 -0.7514 -0.1682,0-1',
  '2-[methyl(nitroso)amino]acetic acid methyl ester|C4H8N2O3|12222423|3d|17|16|O -2.1747 0.364 0.6454|O -1.12 -0.4339 -1.2436|O 2.4441 1.4028 -0.4509|N 1.3041 -0.3158 -0.0069|N 2.4083 0.3709 0.2301,2-2,3-1|C 0.1454 0.1155 0.7627,3-1|C -1.0909 -0.0307 -0.0888,0-1,1-2,5-1|C 1.52 -1.7585 0.178,3-1|C -3.4363 0.2857 -0.026,0-1|H 0.026 -0.4449 1.6982,5-1|H 0.2075 1.1838 1.0149,5-1|H 2.3249 -2.1175 -0.4757,7-1|H 0.6249 -2.3288 -0.0961,7-1|H 1.7834 -2.0114 1.213,7-1|H -4.2113 0.6264 0.6658,8-1|H -3.65 -0.7489 -0.3109,8-1|H -3.4386 0.9376 -0.9047,8-1',
  '2-[methyl(nitroso)amino]acetic acid|C3H6N2O3|25811|3d|14|13|O 2.6152 -0.5609 0.5732|O 1.5221 0.2684 -1.2379|O -2.0803 -1.3259 -0.4241|N -0.8615 0.3428 -0.0112|N -1.9913 -0.2849 0.238,2-2,3-1|C 0.2771 -0.1338 0.7865,3-1|C -0.9938 1.7944 0.1457,3-1|C 1.5124 -0.1001 -0.0701,0-1,1-2,5-1|H 0.1466 -1.1845 1.0808,5-1|H 0.4348 0.4568 1.697,5-1|H -1.2457 2.0832 1.1742,6-1|H -1.7754 2.1869 -0.5172,6-1|H -0.0675 2.3085 -0.1359,6-1|H 3.4076 -0.5494 -0.0051,0-1',
  '2-[methyl(nitroso)amino]propionic acid|C4H8N2O3|315697|3d|17|16|O -2.6759 0.0624 0.6708|O -1.6651 -0.7665 -1.1747|O 2.8706 0.029 -0.4944|N 0.8424 -0.2662 0.0182|N 2.01 0.2674 0.3613,2-2,3-1|C -0.3156 0.5133 0.3693,3-1|C -0.1903 1.9302 -0.17,5-1|C -1.5991 -0.1303 -0.1282,0-1,1-2,5-1|C 0.7229 -1.6392 0.5477,3-1|H -0.4028 0.5758 1.4647,5-1|H -1.1188 2.4878 0.0014,6-1|H 0.6141 2.4958 0.3125,6-1|H -0.0171 1.9355 -1.253,6-1|H -0.1245 -2.1862 0.1238,8-1|H 0.6278 -1.6498 1.6412,8-1|H 1.6059 -2.2377 0.2856,8-1|H -3.4817 -0.3648 0.3094,0-1',
  '2-[methyl(nitroso)ammonio]acetate|C3H6N2O3|29985932|3d|14|13|O -1.8442 1.0005 0.9337|O -2.5318 -0.5144 -0.6326|O 2.8197 0.7953 0.0951|N 0.8156 -0.1816 0.1709|N 2.1319 -0.0368 -0.5063,2-2,3-1|C -0.3161 0.2491 -0.7128,3-1|C 0.621 -1.5622 0.7219,3-1|C -1.6961 0.2501 -0.0699,0-1,1-2,5-1|H 0.8518 0.4671 0.9698,3-1|H -0.0949 1.2735 -1.038,5-1|H -0.3015 -0.3989 -1.5983,5-1|H 0.5393 -2.267 -0.1106,6-1|H 1.4823 -1.8033 1.3522,6-1|H -0.2856 -1.5695 1.3321,6-1',
  '2-[methylol(nitroso)amino]acetic acid methyl ester|C4H8N2O4|23622539|3d|18|17|O -2.4281 0.535 0.4717|O 2.022 2.0758 -0.5995|O -1.2834 -0.8716 -0.9528|O 1.997 -1.9442 -0.2209|N 1.1049 -0.0543 0.0704|N 1.4133 -1.2268 0.6003,3-2,4-1|C -0.0967 0.5534 0.6251,4-1|C 2.2448 0.8809 0.1489,1-1,4-1|C -1.3046 -0.0315 -0.0634,0-1,2-2,6-1|C -3.6693 0.0833 -0.0799,0-1|H -0.1764 0.406 1.7098,6-1|H -0.1377 1.6309 0.423,6-1|H 3.1511 0.4243 -0.2686,7-1|H 2.4548 1.1646 1.1884,7-1|H -4.4799 0.6096 0.4311,9-1|H -3.7886 -0.9915 0.0866,9-1|H -3.7166 0.3174 -1.1476,9-1|H 2.8137 2.6304 -0.4925,1-1',
  '2-acetamido-2-amino-acetamide|C4H9N3O2|3849631|3d|18|17|O 1.3657 -0.7641 1.3926|O -1.7501 -0.9241 -1.0987|N -0.671 0.6453 0.2382|N 1.2658 1.9043 -0.2267|N 2.4046 -0.9744 -0.6458|C 0.6071 0.6265 -0.4419,2-1,3-1|C 1.4676 -0.4383 0.2117,0-2,4-1,5-1|C -1.7434 -0.1384 -0.155,1-2,2-1|C -2.9464 0.0633 0.7255,7-1|H 0.46 0.4201 -1.507,5-1|H -0.7628 1.2443 1.0533,2-1|H 2.1452 1.9283 -0.742,3-1|H 0.689 2.6481 -0.6173,3-1|H -3.1871 1.1279 0.7964,8-1|H -3.8058 -0.4639 0.3023,8-1|H -2.74 -0.3316 1.7241,8-1|H 2.4876 -0.6808 -1.6138,4-1|H 3.0513 -1.6896 -0.3299,4-1',
  '2-acetamido-2-amino-acetic acid|C4H8N2O3|21981404|3d|17|16|O 0.8559 -1.2786 0.9635|O 2.6116 -0.7537 -0.3749|O -1.7461 -0.636 -1.2631|N -0.6139 0.6183 0.3374|N 1.3573 1.8928 0.0982|C 0.6597 0.7005 -0.3486,3-1,4-1|C 1.487 -0.5057 0.0407,0-1,1-2,5-1|C -1.7104 -0.0477 -0.1856,2-2,3-1|C -2.901 0.01 0.7325,7-1|H 0.4966 0.6914 -1.4308,5-1|H -0.6835 1.0503 1.2539,3-1|H 0.7988 2.7136 -0.1318,4-1|H 2.2318 1.9927 -0.416,4-1|H -3.1092 1.046 1.015,8-1|H -3.7788 -0.3989 0.2245,8-1|H -2.6994 -0.5799 1.6308,8-1|H 1.4027 -2.0475 1.2317,0-1',
  '2-acetamido-2-hydroxy-acetic acid|C4H7NO4|14212846|3d|16|15|O 1.3135 1.8766 0.1216|O 0.8301 -1.6293 -0.3837|O -1.7788 -0.7366 1.1139|O 2.7471 -0.4568 -0.0989|N -0.6229 0.6664 -0.3399|C 0.6466 0.6524 0.3577,0-1,4-1|C -1.7304 -0.0361 0.1062,2-2,4-1|C 1.5223 -0.4996 -0.0932,1-1,3-2,5-1|C -2.9276 0.1629 -0.7837,6-1|H 0.465 0.5461 1.4327,5-1|H -0.6838 1.2054 -1.1986,4-1|H -2.6577 -0.0228 -1.8272,8-1|H -3.7197 -0.5344 -0.4973,8-1|H -3.2952 1.1874 -0.6784,8-1|H 2.0978 1.899 0.6963,0-1|H 1.4247 -2.3721 -0.6223,1-1',
  '2-acetamido-2-keto-acetic acid|C4H5NO4|22065227|3d|14|13|O -2.2864 1.1287 0.0034|O 0.5198 1.6076 -0.0041|O 2.8565 0.5071 -0.0068|O 1.9097 -1.5735 0.0042|N -0.5778 -0.4637 0.0073|C -1.9037 -0.0382 0.0079,0-2,4-1|C 0.5174 0.3863 0.0013,1-2,4-1|C -2.8692 -1.193 -0.0136,5-1|C 1.8338 -0.3611 4.0E-4,2-1,3-2,6-1|H -0.4 -1.4653 0.0072,4-1|H -2.6191 -1.9095 0.7742,7-1|H -3.8855 -0.8268 0.1559,7-1|H -2.8236 -1.6896 -0.9867,7-1|H 2.6075 1.4562 -0.0093,2-1',
  '2-acetamidoacetamide|C4H8N2O2|28326|3d|16|15|O 1.5332 1.2944 0.5503|O -1.639 -1.2043 0.6872|N 0.6196 -0.4274 -0.7226|N -2.6243 0.8146 0.1979|C -0.6486 0.1983 -1.0202,2-1|C 1.6028 0.1793 0.04,0-2,2-1|C -1.6548 -0.1541 0.051,1-2,3-1,4-1|C 2.8112 -0.7007 0.2165,5-1|H -0.5123 1.2822 -1.087,4-1|H -1.0033 -0.1845 -1.9814,4-1|H 0.776 -1.3671 -1.0755,2-1|H 3.6365 -0.1142 0.6295,7-1|H 2.5702 -1.5168 0.903,7-1|H 3.1243 -1.1144 -0.7465,7-1|H -3.3731 0.703 0.8735,3-1|H -2.6325 1.6672 -0.3527,3-1',
  '2-acetamidoacetic acid|C4H7NO3|10972|3d|15|14|O -1.2684 -1.2392 0.5485|O 1.5544 0.9253 1.0332|O -2.8609 0.333 0.1748|N 0.5847 -0.0409 -0.8497|C -0.6822 0.6524 -0.7974,3-1|C 1.5956 0.1582 0.0749,1-2,3-1|C -1.7192 -0.0807 0.0137,0-1,2-2,4-1|C 2.796 -0.708 -0.1979,5-1|H -1.0432 0.7452 -1.8255,4-1|H -0.5321 1.6426 -0.3573,4-1|H 0.7181 -0.7241 -1.5898,3-1|H 3.6403 -0.3686 0.4084,7-1|H 2.5624 -1.7451 0.0581,7-1|H 3.077 -0.6472 -1.2532,7-1|H -1.9608 -1.6962 1.0717,0-1',
  '2-acetamidooxyacetamide|C4H8N2O3|14399662|3d|17|16|O -0.0106 0.1464 0.3005|O -2.4533 1.2543 0.199|O 2.3558 1.2903 -0.3209|N 1.1827 -0.6 0.3118,0-1|N -3.4656 -0.7427 -0.3332|C -1.0863 -0.728 -0.0115,0-1|C -2.3805 0.0505 -0.0299,1-2,4-1,5-1|C 2.3114 0.0943 -0.0411,2-2,3-1|C 3.5466 -0.7652 -0.0746,7-1|H -0.9291 -1.1763 -0.9996,5-1|H -1.1631 -1.5147 0.7484,5-1|H 1.1238 -1.5973 0.4868,3-1|H 4.3777 -0.2181 0.3793,8-1|H 3.7885 -1.0009 -1.1144,8-1|H 3.4042 -1.6978 0.4785,8-1|H -4.4007 -0.3518 -0.381,4-1|H -3.3765 -1.7367 -0.5185,4-1',
  '2-acetamidooxyacetic acid|C4H7NO4|21479|3d|16|15|O -0.0111 0.1565 0.3012|O -3.4103 -0.768 -0.3479|O 2.3573 1.2902 -0.3313|O -2.5028 1.2474 0.2019|N 1.1806 -0.5924 0.3178,0-1|C -1.0889 -0.718 -0.0028,0-1|C 2.3105 0.0965 -0.0417,2-2,4-1|C 3.5438 -0.7659 -0.0692,6-1|C -2.379 0.0537 -0.028,1-1,3-2,5-1|H -0.9295 -1.1654 -0.9901,5-1|H -1.1651 -1.492 0.7689,5-1|H 1.1197 -1.5882 0.5007,4-1|H 4.3771 -0.2162 0.3773,7-1|H 3.783 -1.0128 -1.107,7-1|H 3.4005 -1.6926 0.4936,7-1|H -4.2661 -0.289 -0.372,1-1',
  '2-acetoxy-2-amino-acetic acid|C4H7NO4|20440055|3d|16|15|O -0.6162 -0.434 -0.2003|O 2.8404 0.438 0.4242|O 1.8528 -1.5441 -0.0737|O -2.1759 1.0395 0.6616|N 0.5998 1.4822 -0.916|C 0.4712 0.4511 0.1078,0-1,4-1|C 1.7657 -0.3403 0.1318,1-1,2-2,5-1|C -1.8738 -0.0188 0.1274,0-1,3-2|C -2.8642 -1.0737 -0.2627,7-1|H 0.3307 0.8863 1.1042,5-1|H 0.6709 1.0412 -1.8324,4-1|H -0.253 2.0396 -0.9392,4-1|H -2.8149 -1.2484 -1.3404,8-1|H -2.6595 -1.9958 0.287,8-1|H -3.8732 -0.7343 -0.0117,8-1|H 3.6728 -0.0808 0.444,1-1',
  '2-acetoxyacetic acid|C4H6O4|83766|3d|14|13|O 0.5329 -0.3907 0.0035|O -2.8444 0.8305 0.0182|O 2.122 1.2859 -0.0111|O -2.0377 -1.2992 -0.014|C -0.5096 0.5897 -0.0075,0-1|C 1.8032 0.1047 1.0E-4,0-1,2-2|C -1.8496 -0.0919 -0.0024,1-1,3-2,4-1|C 2.7832 -1.029 0.0131,5-1|H -0.4297 1.2111 0.8907,4-1|H -0.4287 1.1945 -0.9169,4-1|H 2.6488 -1.6457 -0.8791,7-1|H 2.6477 -1.6261 0.9185,7-1|H 3.801 -0.6285 0.0093,7-1|H -3.7317 0.4121 0.0225,1-1',
  '2-acetylazoacetic acid|C4H6N2O3|18793687|3d|15|14|O 3.4654 -0.6458 -0.0136|O 2.3031 1.3104 7.0E-4|O -2.2846 1.3372 -0.0013|N -0.0728 0.011 0.0075|N -1.1115 -0.6798 0.0024,3-2|C 1.1289 -0.8216 0.0142,3-1|C 2.3233 0.0886 -5.0E-4,0-1,1-2,5-1|C -2.2429 0.1079 -0.0015,2-2,4-1|C -3.5089 -0.7079 -0.0078,7-1|H 1.1592 -1.4566 -0.8779,5-1|H 1.1644 -1.4347 0.9212,5-1|H -3.547 -1.3366 0.8857,8-1|H -4.3771 -0.0427 -0.0080,8-1|H -3.5418 -1.3307 -0.9057,8-1|H 4.2653 -0.078 -0.0225,0-1',
  '2-acetylazooxyacetic acid|C4H6N2O4|23188002|3d|16|15|O 0.5665 0.3885 0.0033|O 3.9158 -0.8776 0.0182|O 3.1426 1.2646 -0.0138|O -3.0291 -1.3063 -0.0114|N -0.6725 -0.2626 -0.0019,0-1|N -1.616 0.5504 0.0072,4-2|C 1.5849 -0.6 -0.0076,0-1|C 2.9355 0.0605 -0.0024,1-1,2-2,6-1|C -3.9917 0.8739 0.0095|C -2.8359 -0.0915 -0.0012,3-2,5-1,8-1|H 1.4954 -1.2239 0.8882,6-1|H 1.4948 -1.2074 -0.9146,6-1|H -3.943 1.5177 -0.8727,8-1|H -4.9352 0.321 -0.0099,8-1|H -3.9569 1.4806 0.9183,8-1|H 4.8095 -0.4731 0.0225,1-1',
  '2-allylguanidine|C4H9N3|4092846|3d|16|15|N 0.2474 -0.5009 0.0953|N 2.5207 -0.9335 -0.1102|N 1.8788 1.2533 -0.0815|C -0.8135 0.4945 0.18,0-1|C 1.4635 -0.0586 -0.0242,0-2,1-1,2-1|C -2.1267 -0.189 0.3843,3-1|C -3.1701 -0.0657 -0.4437,5-2|H -0.8374 1.1045 -0.7315,3-1|H -0.6482 1.1612 1.0353,3-1|H -2.2357 -0.8119 1.2685,5-1|H 2.3739 -1.9367 -0.0819,1-1|H 3.4754 -0.6045 -0.2029,1-1|H 2.8614 1.4866 -0.1759,2-1|H 1.2283 2.0294 -0.0338,2-1|H -4.1001 -0.5838 -0.2359,6-1|H -3.1179 0.5477 -1.3363,6-1',
  '2-allylisourea|C4H8N2O|13351229|3d|15|14|O -0.2535 0.4586 -0.1229|N -2.4347 1.0189 0.1101|N -1.8031 -1.2636 0.1063|C 0.7984 -0.5133 -0.2139,0-1|C 2.0979 0.2009 -0.3841,3-1|C -1.5291 3.0E-4 0.0368,0-1,1-1,2-2|C 3.124 0.0983 0.4678,4-2|H 0.815 -1.1247 0.6961,3-1|H 0.638 -1.1492 -1.0922,3-1|H 2.208 0.8371 -1.2584,4-1|H -2.1434 1.9883 0.0477,1-1|H -3.4251 0.8361 0.2292,1-1|H 4.0444 0.6426 0.2866,6-1|H 3.067 -0.5239 1.3541,6-1|H -0.9855 -1.8662 0.0277,2-1',
  '2-allyloxyguanidine|C4H9N3O|23036899|3d|17|16|O 0.2724 0.1333 -0.1534|N -0.8457 -0.6997 8.0E-4,0-1|N -3.1692 -0.5756 0.1915|N -2.0206 1.3866 -0.0433|C 1.4305 -0.6864 -0.1957,0-1|C 2.6303 0.1864 -0.3597,4-1|C -1.9384 0.0159 0.0448,1-2,2-1,3-1|C 3.6407 0.2395 0.515,5-2|H 1.491 -1.2817 0.7233,4-1|H 1.3639 -1.3695 -1.0505,4-1|H 2.6779 0.809 -1.2493,5-1|H -3.261 -1.5828 0.269,2-1|H -4.0207 -0.0258 0.2256,2-1|H -1.1882 1.9554 -0.1539,3-1|H -2.9123 1.8676 8.0E-4,3-1|H 4.4871 0.8938 0.3372,7-1|H 3.6433 -0.3626 1.4169,7-1',
  '2-amidinoisourea|C2H6N4O|44147801|3d|13|12|O 0 0.6896 1.0E-4|N 2.2481 0.8966 -2.0E-4|N -2.2482 0.8966 0|N 1.3094 -1.2658 1.0E-4|N -1.3094 -1.2658 -2.0E-4|C 1.196 0.0244 2.0E-4,0-1,1-1,3-2|C -1.196 0.0244 0,0-1,2-1,4-2|H 3.2077 0.5685 -5.0E-4,1-1|H 2.0993 1.8999 -3.0E-4,1-1|H -3.2077 0.5684 0,2-1|H -2.0995 1.8998 2.0E-4,2-1|H 2.3057 -1.5102 -1.0E-4,3-1|H -2.3057 -1.5103 -3.0E-4,4-1',
  '2-amidinomalonamide|C4H8N4O2|21155927|3d|18|17|O 0.5227 -1.8276 1.045|O 1.3045 1.3747 1.0431|N -2.3304 -0.7325 -0.8608|N 1.7765 -1.6159 -0.8693|N 0.5251 2.3238 -0.9005|N -1.8036 0.5025 1.076|C 0.0067 -0.0053 -0.4711|C -1.4595 -0.0608 -0.0426,2-1,5-2,6-1|C 0.7715 -1.24 -0.0051,0-2,3-1,6-1|C 0.6865 1.281 -0.0147,1-2,4-1,6-1|H 0.0127 -0.0149 -1.5709,6-1|H -2.0244 -1.1747 -1.7211,2-1|H -3.314 -0.8133 -0.6264,2-1|H 1.9766 -1.1105 -1.7265,3-1|H 2.3611 -2.4206 -0.6693,3-1|H 6.0E-4 2.2299 -1.7644,4-1|H 0.9281 3.2354 -0.7103,4-1|H -2.8103 0.3648 1.2179,5-1',
  '2-amino-1,1-dichloro-propane-1,2-diol|C3H7Cl2NO2|17966055|3d|15|14|Cl 1.4603 1.4861 0.5957|Cl 1.5532 -1.4083 0.5794|O -1.0737 -0.0453 1.4844|O 1.0312 0.0431 -1.5257|N -1.3642 -1.2339 -0.5551|C -0.8048 -0.0346 0.0807,2-1,4-1|C 0.7304 0.0182 -0.1348,0-1,1-1,3-1,5-1|C -1.5324 1.1748 -0.5244,5-1|H -2.6174 1.084 -0.3862,7-1|H -1.2519 2.106 -0.0205,7-1|H -1.3353 1.2849 -1.5961,7-1|H -1.1452 -1.2273 -1.551,4-1|H -0.905 -2.0597 -0.1726,4-1|H -2.0173 -0.2545 1.5903,2-1|H 2.0 0.0775 -1.5965,3-1',
  '2-amino-1-(2-aminoethoxy)ethanol|C4H12N2O2|22372816|3d|20|19|O -0.0073 0.0788 0.3521|O -1.3106 -1.8729 0.0722|N -2.3323 1.6522 -0.1832|N 3.6243 0.165 -0.2288|C -1.1434 -0.5035 -0.2901,0-1,1-1|C 1.2072 -0.2085 -0.3276,0-1|C -2.3925 0.2411 0.1817,2-1,4-1|C 2.3546 0.4478 0.4236,3-1,5-1|H -1.0518 -0.44 -1.3812,4-1|H 1.3516 -1.2947 -0.3725,5-1|H 1.1538 0.1828 -1.3509,5-1|H -3.2913 -0.219 -0.244,6-1|H -2.4828 0.1725 1.2722,6-1|H 2.1936 1.5304 0.4811,7-1|H 2.38 0.0826 1.4565,7-1|H -3.1988 2.1106 0.0955,2-1|H -2.2747 1.7416 -1.1968,2-1|H -1.763 -1.9141 0.9312,1-1|H 4.3726 0.655 0.2597,3-1|H 3.6132 0.5347 -1.1785,3-1',
  '2-amino-1-(2-aminoethylamino)ethanol|C4H13N3O|22117043|3d|21|20|O 1.1958 -1.416 0.3026|N -0.1844 0.5434 0.1765|N 3.5049 0.1389 -0.2371|N -3.8153 -0.2201 -0.1775|C 1.0523 -0.1117 -0.2586,0-1,1-1|C -1.3679 -0.212 -0.2099,1-1|C 2.2439 0.7497 0.1789,2-1,4-1|C -2.6293 0.5278 0.2252,3-1,5-1|H 1.0561 -0.2135 -1.3504,4-1|H -1.3573 -1.2082 0.2495,5-1|H -1.3821 -0.3457 -1.2989,5-1|H -0.1694 0.6651 1.1887,1-1|H 2.1699 1.7562 -0.2484,6-1|H 2.2654 0.8444 1.271,6-1|H -2.6629 1.5262 -0.2259,7-1|H -2.642 0.6535 1.3138,7-1|H 4.2771 0.7528 0.0188,2-1|H 3.5273 0.0597 -1.2529,2-1|H 1.0879 -1.3254 1.2646,0-1|H -3.8334 -0.3153 -1.1922,3-1|H -4.6494 0.3085 0.0744,3-1',
  '2-amino-1-(2-hydroxyethoxy)ethanol|C4H11NO3|20186287|3d|19|18|O 0.1576 -0.1197 0.0726|O -1.0973 1.8839 0.1202|O 2.8239 -0.0787 0.9201|N -2.288 -1.5946 -0.0046|C -1.0627 0.5223 -0.3031,0-1,1-1|C -2.2151 -0.1951 0.4001,3-1,4-1|C 1.215 0.1486 -0.838,0-1|C 2.4667 -0.5667 -0.3673,2-1,6-1|H -1.2141 0.4796 -1.3897,4-1|H -2.0767 -0.1465 1.4869,5-1|H -3.1635 0.3057 0.1765,5-1|H 0.9429 -0.2029 -1.8392,6-1|H 1.3941 1.2292 -0.8675,6-1|H 3.2978 -0.3898 -1.0562,7-1|H 2.2863 -1.6426 -0.2792,7-1|H -3.0157 -2.0645 0.5321,3-1|H -1.4128 -2.0632 0.2265,3-1|H -0.6809 2.4127 -0.5813,1-1|H 3.6263 -0.5554 1.1928,2-1',
  '2-amino-1-(dimethylamino)ethanol|C4H12N2O|21407545|3d|19|18|O -0.2883 1.1939 -0.9748|N 1.0508 -0.3069 0.3969|N -2.6782 -0.0488 0.359|C -0.2515 0.3555 0.1831,0-1,1-1|C -1.3883 -0.674 0.067,2-1,3-1|C 1.4458 -1.1839 -0.7055,1-1|C 2.1097 0.6643 0.6743,1-1|H -0.4524 0.9922 1.0548,3-1|H -1.2448 -1.4916 0.7828,4-1|H -1.4341 -1.097 -0.9423,4-1|H 0.7316 -2.0016 -0.8439,5-1|H 2.4086 -1.661 -0.4885,5-1|H 1.5425 -0.6416 -1.6526,5-1|H 1.8349 1.3105 1.5153,6-1|H 2.3382 1.297 -0.1903,6-1|H 3.0309 0.1486 0.9687,6-1|H -2.6778 0.3089 1.3135,2-1|H -3.4111 -0.756 0.3205,2-1|H 0.3337 1.9249 -0.8255,0-1',
  '2-amino-1-(ethylamino)ethanol|C4H12N2O|19044046|3d|19|18|O 0.6933 1.4252 -0.2622|N -0.754 -0.4849 -0.1322|N 2.9597 -0.2253 0.1628|C 0.5202 0.1142 0.2745,0-1,1-1|C 1.6635 -0.7797 -0.223,2-1,3-1|C -1.8948 0.3038 0.3114,1-1|C -3.188 -0.3533 -0.1313,5-1|H 0.564 0.1901 1.3675,3-1|H 1.5665 -1.7926 0.184,4-1|H 1.6448 -0.8493 -1.317,4-1|H -0.7766 -0.5814 -1.147,1-1|H -1.8956 0.3863 1.4043,5-1|H -1.8589 1.3173 -0.1038,5-1|H -3.2449 -0.4248 -1.2228,6-1|H -3.2827 -1.3627 0.2835,6-1|H -4.0467 0.2327 0.212,6-1|H 3.6995 -0.8608 -0.1331,2-1|H 3.019 -0.1708 1.1788,2-1|H 0.5498 1.3613 -1.2218,0-1',
  '2-amino-1-(methylamino)ethanol|C3H10N2O|19044045|3d|16|15|O 0.0205 -1.3866 0.2255|N -1.2122 0.6727 0.2225|N 2.4389 0.0255 -0.2204|C -0.0254 -0.0431 -0.2539,0-1,1-1|C 1.2247 0.7001 0.2344,2-1,3-1|C -2.4465 0.0313 -0.2081,1-1|H -0.0262 -0.0773 -1.3499,3-1|H 1.226 1.7338 -0.1298,4-1|H 1.2497 0.7253 1.3301,4-1|H -1.1951 0.7209 1.2408,1-1|H -2.4988 -0.0351 -1.2996,5-1|H -3.3004 0.6297 0.1248,5-1|H -2.5567 -0.9708 0.2181,5-1|H 3.2533 0.5642 0.0718,2-1|H 2.4585 0.0075 -1.2392,2-1|H -0.0832 -1.3479 1.1914,0-1',
  '2-amino-1-azido-ethanone|C2H4N4O|23196406|3d|11|10|O -0.3545 1.2663 0.0014|N -2.8222 0.2049 -0.0023|N 0.6864 -0.8153 2.0E-4|N 1.7905 -0.2387 -4.0E-4,2-2|N 2.8081 0.2774 -9.0E-4,3-2|C -1.7078 -0.732 0.0014,1-1|C -0.4006 0.0373 7.0E-4,0-2,2-1,5-1|H -1.751 -1.3716 -0.8857,5-1|H -1.7515 -1.353 0.9013,5-1|H -3.699 -0.3147 -0.0048,1-1|H -2.8124 0.7447 -0.8671,1-1',
  '2-amino-1-ethoxy-ethanol|C4H11NO2|21114145|3d|18|17|O 0.5191 -0.1353 0.2936|O -0.6888 1.8884 0.1009|N -1.9107 -1.5729 -0.1439|C -0.6133 0.5173 -0.2845,0-1,1-1|C -1.8765 -0.1659 0.2397,2-1,3-1|C 1.7129 0.0958 -0.4417,0-1|C 2.8573 -0.6274 0.2359,5-1|H -0.5906 0.4526 -1.3803,3-1|H -1.912 -0.0951 1.3335,4-1|H -2.7674 0.3446 -0.1422,4-1|H 1.5963 -0.2801 -1.4643,5-1|H 1.9246 1.1699 -0.479,5-1|H 2.9816 -0.2735 1.2647,6-1|H 2.6551 -1.7022 0.2915,6-1|H 3.794 -0.472 -0.3064,6-1|H -2.7234 -2.0191 0.2791,2-1|H -1.0926 -2.0499 0.233,2-1|H -0.1545 2.3944 -0.5343,1-1',
  '2-amino-1-keto-guanidine|CH4N4O|18182924|3d|10|9|O 1.7971 -0.8918 -2.0E-4|N 0.8288 1.5743 8.0E-4|N -1.3126 0.471 -6.0E-4|N -1.8622 -0.7594 7.0E-4,2-1|N 0.561 -0.8771 2.0E-4,0-2|C -0.0122 0.483 -9.0E-4,1-1,2-2,4-1|H 0.4578 2.5183 0.0016,1-1|H 1.8383 1.4723 0.0019,1-1|H -1.7745 -1.1739 -0.9283,3-1|H -2.8656 -0.6649 0.155,3-1',
  '2-amino-1-methoxy-ethanol|C3H9NO2|22111431|3d|15|14|O 0.7823 -0.5957 0.4374|O 0.5392 1.717 0.0085|N -1.9943 -0.9465 -0.1368|C 0.0606 0.4054 -0.2833,0-1,1-1|C -1.4012 0.3524 0.1612,2-1,3-1|C 2.0135 -0.9328 -0.187,0-1|H 0.1216 0.2326 -1.3658,3-1|H -1.4697 0.5349 1.2404,4-1|H -1.9744 1.1443 -0.3333,4-1|H -2.9432 -0.9781 0.2337,2-1|H -1.4737 -1.6785 0.3447,2-1|H 2.5149 -1.6863 0.4262,5-1|H 2.6618 -0.0547 -0.2606,5-1|H 1.8352 -1.355 -1.1805,5-1|H 1.2719 1.8976 -0.6044,1-1',
  '2-amino-1-nitro-ethanol|C2H6N2O3|23045834|3d|13|12|O 0.4586 1.5714 -0.0027|O -1.9437 -0.4187 0.9182|O -1.4199 -0.1245 -1.2|N -1.1534 -0.1361 0.0092,1-1,2-2|N 2.5918 -0.4043 0.1206|C 0.2477 0.2324 0.4206,0-1,3-1|C 1.2189 -0.7202 -0.2659,4-1,5-1|H 0.3109 0.1748 1.513,5-1|H 0.9951 -1.7603 -0.0030,6-1|H 1.1555 -0.6273 -1.3561,6-1|H 3.2256 -1.0797 -0.3047,4-1|H 2.6962 -0.5104 1.1289,4-1|H -0.1586 2.1381 0.4913,0-1',
  '2-amino-1-propoxy-guanidine|C4H12N4O|22178764|3d|21|20|O -0.583 0.0499 0.7452|N 0.6087 -0.4767 0.2766,0-1|N 1.0754 1.7068 -0.1623|N 2.8368 0.076 -0.2651|N 3.0803 -1.2404 -0.1152,3-1|C -2.9372 0.1516 0.3187|C -1.5969 -0.3973 -0.1459,0-1,5-1|C -4.0744 -0.2988 -0.5803,5-1|C 1.5904 0.429 -0.0718,1-1,2-1,3-2|H -3.1289 -0.1691 1.3498,5-1|H -2.8957 1.2471 0.3468,5-1|H -1.6263 -1.4943 -0.1509,6-1|H -1.382 -0.0442 -1.1625,6-1|H -3.9214 0.0445 -1.6084,7-1|H -4.1576 -1.3902 -0.5911,7-1|H -5.0248 0.1104 -0.2238,7-1|H 0.7706 -1.4665 0.4245,1-1|H 1.6681 2.4933 -0.4045,2-1|H 0.0945 1.8966 0.0105,2-1|H 2.7671 -1.5572 0.8016,4-1|H 4.0856 -1.3992 -0.1539,4-1',
  '2-amino-1-vinyloxy-ethanol|C4H9NO2|24837977|3d|16|15|O -0.5113 -0.0649 -0.4503|O 0.7373 1.8937 0.0098|N 1.8121 -1.6225 0.1322|C 0.5766 0.5026 0.2878,0-1,1-1|C 1.8642 -0.194 -0.1572,2-1,3-1|C -1.7133 0.1504 0.1346,0-1|C -2.7657 -0.6654 0.0431,5-2|H 0.4439 0.3645 1.3705,3-1|H 2.7301 0.259 0.3387,4-1|H 2.0065 -0.0596 -1.2358,4-1|H 1.7066 -1.7651 1.1358,2-1|H 2.6995 -2.0521 -0.1259,2-1|H 0.1731 2.3797 0.6346,1-1|H -1.7769 1.0737 0.6948,5-1|H -3.6996 -0.4193 0.5357,6-1|H -2.7097 -1.5884 -0.5231,6-1',
  '2-amino-2,2-dichloro-acetaldehyde|C2H3Cl2NO|18006259|3d|9|8|Cl 0.3729 -1.572 -0.7616|Cl 1.0508 1.2658 -0.941|O -2.0281 0.0882 -0.1074|N 1.2121 -0.1461 1.2529|C 0.389 -0.0181 0.0662,0-1,1-1,3-1|C -0.9967 0.3822 0.491,2-2,4-1|H 0.8738 -0.9217 1.8213,3-1|H 2.1604 -0.395 0.9749,3-1|H -1.057 1.056 1.3655,5-1',
  '2-amino-2,2-dichloro-acetic acid|C2H3Cl2NO2|21446320|3d|10|9|Cl -1.2097 0.6706 1.4616|Cl -1.1951 0.6646 -1.4706|O 1.3973 1.2516 0.0011|O 1.6735 -0.9956 0.0041|N -1.0119 -1.4761 0|C -0.5802 -0.0901 8.0E-4,0-1,1-1,4-1|C 0.926 -0.025 0.0030,2-1,3-2,5-1|H -0.6402 -1.9552 0.8189,4-1|H -0.6342 -1.9563 -0.8154,4-1|H 2.378 1.2784 0.0014,2-1',
  '2-amino-2,2-dichloro-ethanol|C2H5Cl2NO|19699992|3d|11|10|Cl 0.5735 1.4576 -0.913|Cl 0.5735 -1.4599 -0.9099|O -2.0388 -1.0E-4 -0.1232|N 1.4761 0.0015 1.0457|C 0.3807 -2.0E-4 0.089,0-1,1-1,3-1|C -0.9651 0.0010 0.8114,2-1,4-1|H -1.0726 0.8878 1.4473,5-1|H -1.0728 -0.8842 1.4496,5-1|H 1.3992 -0.8119 1.6548,3-1|H 1.3987 0.8167 1.6525,3-1|H -2.8643 6.0E-4 0.3908,2-1',
  '2-amino-2,2-dicyano-acetamide|C4H4N4O|319499|3d|13|12|O -0.341 1.9613 0.7869|N -0.0245 -0.203 -1.7917|N -2.1173 0.8298 -0.1074|N 2.6425 0.3206 0.2821|N -0.7011 -2.4271 0.7245|C 0.121 -0.1552 -0.3328,1-1|C -0.7735 0.9889 0.1682,0-2,2-1,5-1|C 1.5331 0.1119 0.0115,3-3,5-1|C -0.3393 -1.4271 0.2588,4-3,5-1|H 0.5719 -0.9327 -2.1817,1-1|H 0.29 0.6742 -2.2059,1-1|H -2.7954 1.5238 0.1889,2-1|H -2.4755 0.0357 -0.6282,2-1',
  '2-amino-2,2-dihydroxy-acetic acid|C2H5NO4|19819096|3d|12|11|O -1.1727 -1.329 0.0215|O -1.0838 0.6683 -1.1633|O 1.4426 1.1581 -0.0379|O 1.5509 -1.113 0.0083|N -0.9989 0.7193 1.193|C -0.6294 -0.021 -0.0113,0-1,1-1,4-1|C 0.8912 -0.0826 -0.0103,2-1,3-2,5-1|H -2.0144 0.7895 1.2431,4-1|H -0.7122 0.194 2.0184,4-1|H -1.7401 -1.383 0.8086,0-1|H -1.586 1.4398 -0.8515,1-1|H 2.423 1.1227 -0.0394,2-1',
  '2-amino-2,2-dimethoxy-acetaldehyde|C4H9NO3|18781655|3d|17|16|O -0.431 -1.2026 -0.6572|O -0.6264 0.7056 0.7904|O 2.0232 0.5781 0.8514|N -0.2161 0.9823 -1.5734|C -0.034 0.1436 -0.3854,0-1,1-1,3-1|C 1.4759 0.1619 -0.1654,2-2,4-1|C -0.1444 -2.1391 0.3748,0-1|C -2.0471 0.7702 0.7648,1-1|H -1.1961 0.9662 -1.85,3-1|H -0.0013 1.951 -1.3399,3-1|H 2.0833 -0.2438 -0.9951,5-1|H -0.5987 -3.0946 0.0982,6-1|H -0.5706 -1.8208 1.3303,6-1|H 0.9333 -2.2953 0.4746,6-1|H -2.3873 1.1213 1.7429,7-1|H -2.4859 -0.2144 0.5809,7-1|H -2.3901 1.4836 0.0105,7-1',
  '2-amino-2,3-dichloro-3-hydroxy-propionic acid|C3H5Cl2NO3|21446361|3d|14|13|Cl -0.5902 -2.1287 -0.1724|Cl 1.9065 1.3574 0.7259|O 1.6726 -0.2807 -1.2729|O -0.9539 0.5141 -1.637|O -1.8294 1.2466 0.3149|N -0.4128 -0.4929 1.8193|C -0.1193 -0.4942 0.3862,0-1,5-1|C 1.3727 -0.2376 0.1172,1-1,2-1,6-1|C -1.0462 0.5161 -0.2811,3-1,4-2,6-1|H 1.9947 -0.9896 0.6155,7-1|H 0.1478 -1.2105 2.2775,5-1|H -0.1169 0.3933 2.2278,5-1|H 2.5821 0.048 -1.372,2-1|H -1.5691 1.1595 -2.046,3-1',
  '2-amino-2,3-dihydroxy-propionic acid|C3H7NO4|22345650|3d|15|14|O -0.6956 -0.8133 -1.3517|O -1.6064 1.4977 -0.0487|O 1.4729 0.5728 1.1776|O 1.599 0.5409 -1.085|N -0.0618 -1.774 0.725|C -0.3009 -0.5384 -0.0149,0-1,4-1|C -1.4134 0.2718 0.6525,1-1,5-1|C 1.0062 0.2425 -0.0549,2-1,3-2,5-1|H -1.1766 0.5127 1.6948,6-1|H -2.3629 -0.2744 0.6212,6-1|H 0.235 -1.5625 1.6768,4-1|H 0.6971 -2.2976 0.2912,4-1|H -0.0831 -1.4839 -1.6987,0-1|H -2.3233 1.9744 0.4035,1-1|H 2.3177 1.069 1.1276,2-1',
  '2-amino-2-(1,2-diamino-2-keto-ethoxy)acetamide|C4H10N4O3|10261391|3d|21|20|O 0.0142 -0.6482 -0.4688|O -2.3339 0.3126 -1.3563|O 1.5502 1.544 -0.702|N -1.6124 -1.6744 0.9511|N 2.226 -1.5105 -0.7951|N -2.7608 1.2076 0.7169|N 2.7747 0.8822 1.1269|C -0.99 -0.428 0.5185,0-1,3-1|C 1.3321 -0.7437 0.0657,0-1,4-1|C -2.0798 0.386 -0.1561,1-2,5-1,7-1|C 1.8798 0.6723 0.0992,2-2,6-1,8-1|H -0.5898 0.1304 1.3736,7-1|H 1.3178 -1.1937 1.0652,8-1|H -0.907 -2.2676 1.3857,3-1|H -2.302 -1.4789 1.6762,3-1|H 3.1429 -1.5868 -0.3558,4-1|H 1.8721 -2.4626 -0.8782,4-1|H -3.5152 1.8027 0.3909,5-1|H -2.5451 1.2481 1.7078,5-1|H 3.0379 0.1493 1.7778,6-1|H 3.21 1.7887 1.2618,6-1',
  '2-amino-2-(1,2-diamino-2-keto-ethyl)peroxy-acetamide|C4H10N4O4|10329877|3d|22|21|O 0.6166 0.3926 0.1827|O -0.6194 -0.3862 0.1813,0-1|O 3.1019 1.3264 -0.3403|O -3.0931 -1.3267 -0.347|N 1.6787 -1.3824 -1.0219|N -1.6846 1.385 -1.0231|N 4.0062 -0.4417 0.8172|N -4.0059 0.428 0.8233|C 1.6755 -0.5581 0.181,0-1,4-1|C -1.6789 0.5657 0.1829,1-1,5-1|C 2.9774 0.221 0.1823,2-2,6-1,8-1|C -2.9744 -0.2237 0.1816,3-2,7-1,9-1|H 1.6008 -1.1769 1.0825,8-1|H -1.6055 1.1844 1.0844,9-1|H 2.4162 -2.0831 -0.9547,4-1|H 0.8019 -1.8991 -1.0734,4-1|H -0.8093 1.9043 -1.0766,5-1|H -2.4243 2.0836 -0.9589,5-1|H 3.8872 -1.3596 1.2338,6-1|H 4.93 -0.0277 0.8839,6-1|H -4.9267 0.0071 0.89,7-1|H -3.8923 1.3441 1.2452,7-1',
  '2-amino-2-(2-aminoethoxy)ethanol|C4H12N2O2|21462206|3d|20|19|O 0.0206 -0.0721 0.3578|O 2.2071 -1.6705 -0.1904|N 1.3595 1.9042 0.0648|N -3.6113 -0.1414 -0.2308|C 1.1723 0.4962 -0.2817,0-1,2-1|C -1.1918 0.217 -0.3274,0-1|C 2.3881 -0.3071 0.1809,1-1,4-1|C -2.3445 -0.4263 0.4267,3-1,5-1|H 1.0755 0.3854 -1.3689,4-1|H -1.3404 1.3013 -0.3835,5-1|H -1.1378 -0.1842 -1.3468,5-1|H 3.3094 0.061 -0.2823,6-1|H 2.4914 -0.2746 1.2711,6-1|H -2.1902 -1.5094 0.4935,7-1|H -2.3699 -0.0524 1.4564,7-1|H 0.549 2.4427 -0.2347,2-1|H 1.4083 1.9996 1.0783,2-1|H -4.3635 -0.6229 0.2601,3-1|H -3.6004 -0.5189 -1.1774,3-1|H 2.9922 -2.1555 0.1164,1-1',
  '2-amino-2-(2-hydroxyethoxy)ethanol|C4H11NO3|18463229|3d|19|18|O 0.0159 -0.0757 0.3617|O 2.2075 -1.6653 -0.1919|O -3.5674 -0.1341 -0.2409|N 1.3459 1.906 0.0644|C 1.1636 0.4972 -0.2812,0-1,3-1|C 2.3839 -0.301 0.1784,1-1,4-1|C -1.1995 0.2082 -0.3203,0-1|C -2.3498 -0.4351 0.4299,2-1,6-1|H 1.0637 0.3854 -1.3679,4-1|H 3.3024 0.0707 -0.2874,5-1|H 2.4901 -0.2677 1.2683,5-1|H -1.3628 1.2897 -0.3872,6-1|H -1.1591 -0.1854 -1.3431,6-1|H -2.4021 -0.0579 1.4566,7-1|H -2.2228 -1.5218 0.4769,7-1|H 0.5311 2.4403 -0.2312,3-1|H 1.3991 2.0017 1.0775,3-1|H 2.9955 -2.1468 0.1127,1-1|H -4.2822 -0.5591 0.2632,2-1',
  '2-amino-2-(2-hydroxyethylamino)ethanol|C4H12N2O2|20245401|3d|20|19|O 2.342 1.6265 0.1912|O -3.6232 0.134 0.2466|N 0.0062 0.108 -0.3778|N 1.3167 -1.9046 -0.0654|C 1.1733 -0.4888 0.2813,2-1,3-1|C -1.2425 -0.1758 0.3216,2-1|C 2.437 0.2531 -0.1725,0-1,4-1|C -2.4096 0.4475 -0.425,1-1,5-1|H 1.0867 -0.3734 1.369,4-1|H 0.127 1.1197 -0.4319,2-1|H -1.2168 0.2179 1.3452,5-1|H -1.4145 -1.2554 0.4045,5-1|H 3.3272 -0.163 0.3126,6-1|H 2.573 0.1926 -1.2588,6-1|H -2.4743 0.0587 -1.447,7-1|H -2.3124 1.5377 -0.4685,7-1|H 0.5227 -2.426 0.3023,3-1|H 2.1433 -2.287 0.3924,3-1|H 3.1604 2.0577 -0.1088,0-1|H -4.3438 0.5476 -0.2586,1-1',
  '2-amino-2-(aminomethyl)propane-1,3-diol|C4H12N2O2|445365|3d|20|19|O 1.2327 1.9268 0.3429|O -2.4041 -0.1332 0.5443|N -0.5088 0.6475 -1.5066|N 1.6959 -1.6186 0.5181|C -0.0963 -0.0354 -0.2655,2-1|C 1.1357 -0.9034 -0.6263,3-1,4-1|C 0.2176 1.04 0.7987,0-1,4-1|C -1.2726 -0.9236 0.1945,1-1,4-1|H 0.8686 -1.6414 -1.3931,5-1|H 1.9315 -0.2835 -1.057,5-1|H 0.5541 0.5914 1.7385,6-1|H -0.6624 1.6487 1.0367,6-1|H -1.0054 -1.5036 1.0835,7-1|H -1.5717 -1.6255 -0.5927,7-1|H 0.2559 1.215 -1.8685,2-1|H -1.2767 1.2883 -1.3095,2-1|H 0.9954 -2.2265 0.9367,3-1|H 1.9822 -0.9618 1.241,3-1|H 0.8569 2.4555 -0.3809,0-1|H -3.1051 -0.7464 0.8238,1-1',
  '2-amino-2-(carboxymethylazo)acetic acid|C4H7N3O4|45082418|3d|18|17|O -2.443 1.6315 -0.6225|O -3.7905 0.1163 0.3922|O 4.128 0.5783 0.5845|O 3.1661 -0.6412 -1.0784|N -0.4174 0.0633 0.4334|N -1.9183 -1.8573 0.2531|N 0.6807 -0.1947 -0.1008,4-2|C -1.5418 -0.5513 -0.2829,4-1,5-1|C -2.72 0.3924 -0.1334,0-1,1-2,7-1|C 1.7903 0.4201 0.6258,6-1|C 3.066 0.0427 -0.0709,2-1,3-2,9-1|H -1.337 -0.6517 -1.3568,7-1|H 1.8273 0.0463 1.6549,9-1|H 1.6945 1.5112 0.6186,9-1|H -1.1308 -2.4965 0.1537,5-1|H -2.675 -2.2509 -0.3054,5-1|H -3.1992 2.246 -0.5087,0-1|H 4.9781 0.3492 0.1519,2-1',
  '2-amino-2-(dichloromethoxy)acetonitrile|C3H4Cl2N2O|19365485|3d|12|11|Cl -1.9563 -1.6301 -0.6853|Cl -2.8295 0.6715 0.8598|O -0.3261 0.1032 0.4252|N 1.083 1.7556 -0.5838|N 2.8723 -0.9162 0.5583|C 0.7852 0.3318 -0.4466,2-1,3-1|C -1.5815 0.0479 -0.2431,0-1,1-1,2-1|C 1.9528 -0.3636 0.1156,4-3,5-1|H 0.5851 -0.0902 -1.4392,5-1|H -1.5994 0.6712 -1.1432,6-1|H 0.2773 2.2282 -0.9914,3-1|H 1.2075 2.166 0.3413,3-1',
  '2-amino-2-(dimethylamino)acetic acid|C4H10N2O2|19004734|3d|18|17|O -1.5326 1.3475 -0.6363|O -2.109 -0.4753 0.5827|N 1.1114 0.4833 -0.0614|N 0.1825 -1.8061 -0.0523|C 0.061 -0.4313 -0.54,2-1,3-1|C 1.1474 0.6566 1.3914,2-1|C 2.4327 0.1126 -0.568,2-1|C -1.2934 0.1127 -0.116,0-1,1-2,4-1|H 0.0547 -0.4556 -1.6371,4-1|H 0.1999 1.0453 1.7784,5-1|H 1.909 1.3958 1.666,5-1|H 1.3803 -0.276 1.9171,5-1|H 2.4174 0.0131 -1.6592,6-1|H 2.8036 -0.8244 -0.1383,6-1|H 3.161 0.8992 -0.3395,6-1|H 1.0451 -2.2172 -0.4058,3-1|H -0.5724 -2.3722 -0.4389,3-1|H -2.4133 1.6898 -0.3727,0-1',
  '2-amino-2-(dimethylamino)ethanol|C4H12N2O|22344986|3d|19|18|O 2.6437 0.0479 0.2334|N -1.081 0.3005 0.36|N 0.3909 -1.2045 -0.9267|C 0.2525 -0.3289 0.2412,1-1,2-1|C 1.3843 0.7107 0.2243,0-1,3-1|C -1.4568 1.1527 -0.7675,1-1|C -2.1336 -0.6784 0.6351,1-1|H 0.4201 -0.9537 1.1287,3-1|H 1.3307 1.3522 1.1105,4-1|H 1.3525 1.3422 -0.6695,4-1|H -0.7537 1.9806 -0.8982,5-1|H -2.4324 1.6182 -0.584,5-1|H -1.5228 0.5972 -1.7092,5-1|H -1.8777 -1.2915 1.5064,6-1|H -2.3238 -1.3434 -0.2144,6-1|H -3.072 -0.1687 0.8816,6-1|H -0.2414 -1.9978 -0.8353,2-1|H 1.3324 -1.5946 -0.9516,2-1|H 3.3291 0.7377 0.2339,0-1',
  '2-amino-2-(ethylamino)acetic acid|C4H10N2O2|19354553|3d|18|17|O 2.2283 -0.7379 -0.8182|O 0.9783 -1.2413 1.0057|N -0.9439 0.5992 0.2259|N 1.0815 1.8529 0.3325|C 0.4083 0.7255 -0.3087,2-1,3-1|C -1.7852 -0.3015 -0.5479,2-1|C -3.1694 -0.3806 0.0668,5-1|C 1.2021 -0.5162 0.0439,0-1,1-2,4-1|H 0.3884 0.8704 -1.3946,4-1|H -1.8744 0.0519 -1.5817,5-1|H -1.3582 -1.3101 -0.5748,5-1|H -1.3767 1.5227 0.2405,2-1|H -3.1258 -0.7541 1.0956,6-1|H -3.6568 0.6002 0.0787,6-1|H -3.8016 -1.0621 -0.5117,6-1|H 0.5688 2.7091 0.1255,3-1|H 2.008 1.9742 -0.0753,3-1|H 2.7433 -1.5368 -0.5756,0-1',
  '2-amino-2-(ethylamino)ethanol|C4H12N2O|19978943|3d|19|18|O 2.8841 -0.3767 0.2815|N -0.7602 -0.3239 -0.3134|N 0.8188 1.5116 -0.2402|C 0.5248 0.1501 0.2126,1-1,2-1|C -1.8984 0.1639 0.4581,1-1|C 1.6404 -0.7786 -0.2834,0-1,3-1|C -3.2095 -0.3465 -0.1151,4-1|H 0.5331 0.1337 1.3098,3-1|H -0.7784 -1.3439 -0.3077,1-1|H -1.8189 -0.1648 1.501,4-1|H -1.9255 1.2591 0.4539,4-1|H 1.4523 -1.8123 0.0279,5-1|H 1.7313 -0.7559 -1.3758,5-1|H 1.7303 1.7996 0.114,2-1|H 0.1408 2.1571 0.1614,2-1|H -3.3427 -0.0166 -1.1509,6-1|H -3.2511 -1.4408 -0.0959,6-1|H -4.0524 0.0331 0.4713,6-1|H 3.5601 -0.9911 -0.052,0-1',
  '2-amino-2-(glycoloylamino)acetic acid|C4H8N2O4|18976949|3d|18|17|O 1.2931 -1.4171 0.8982|O -3.6821 -0.3579 0.0968|O -1.3742 -0.5153 -1.2837|O 3.0453 -0.7434 -0.3626|N -0.2149 0.6958 0.3299|N 1.8317 1.8431 0.1215|C 1.0853 0.6703 -0.3067,4-1,5-1|C -1.3397 0.0958 -0.2192,2-2,4-1|C 1.9111 -0.5481 0.0622,0-1,3-2,6-1|C -2.5556 0.2769 0.6636,1-1,7-1|H 0.9429 0.666 -1.3928,6-1|H -0.287 1.1574 1.2316,4-1|H -2.7656 1.3454 0.7728,9-1|H -2.357 -0.1617 1.6465,9-1|H 1.3062 2.6811 -0.1239,5-1|H 2.7093 1.8999 -0.3941,5-1|H 1.8592 -2.1903 1.1074,0-1|H -4.4299 -0.2095 0.7003,1-1',
  '2-amino-2-(hydroxyamino)-4-nitroso-butyric acid|C4H9N3O4|21123967|3d|20|19|O -0.661 -2.605 -0.2591|O -1.4943 1.987 0.6581|O -1.8038 1.1722 -1.4243|O 3.7723 -0.083 -0.3415|N -0.9561 -1.3003 -0.8222,0-1|N -1.7143 -0.7456 1.3721|N 2.947 0.5723 0.2985,3-2|C -0.8456 -0.3189 0.2689,4-1,5-1|C 0.6018 -0.1107 0.7847,7-1|C 1.5749 0.4334 -0.263,6-1,8-1|C -1.4209 0.9988 -0.2723,1-1,2-2,7-1|H 0.9911 -1.0596 1.1803,8-1|H 0.592 0.5818 1.639,8-1|H 1.6142 -0.219 -1.142,9-1|H 1.2837 1.4363 -0.5902,9-1|H -1.9363 -1.4236 -1.0737,4-1|H -2.6757 -0.823 1.0437,5-1|H -1.7126 -0.043 2.1105,5-1|H 0.0031 -2.9088 -0.9008,0-1|H -1.8719 2.8121 0.2855,1-1',
  '2-amino-2-(methylamino)acetic acid|C3H8N2O2|22346455|3d|15|14|O -1.9026 -0.3103 0.8474|O -0.8752 -1.0866 -1.0193|N 1.4853 0.1596 -0.2673|N -0.1356 1.9081 -0.2963|C 0.2284 0.6284 0.308,2-1,3-1|C -0.8751 -0.3499 -0.0405,0-1,1-2,4-1|C 2.0748 -0.9492 0.4681,2-1|H 0.3123 0.7379 1.395,4-1|H 2.1498 0.9334 -0.2683,2-1|H 1.4229 -1.8282 0.4721,6-1|H 2.2999 -0.6683 1.5021,6-1|H 3.0141 -1.2434 -0.0105,6-1|H 0.591 2.5926 -0.0911,3-1|H -0.9866 2.2619 0.1399,3-1|H -2.6171 -0.9382 0.6076,0-1',
  '2-amino-2-(methylamino)ethanol|C3H10N2O|18954074|3d|16|15|O 2.3742 -0.1793 0.3274|N -1.2331 -0.5108 -0.3899|N 0.1258 1.4854 -0.1987|C -0.0263 0.0832 0.196,1-1,2-1|C 1.2014 -0.6955 -0.2934,0-1,3-1|C -2.4419 -0.183 0.3586,1-1|H -0.0504 0.0257 1.2917,3-1|H 1.1219 -1.7549 -0.0249,4-1|H 1.3222 -0.6208 -1.3806,4-1|H -1.1383 -1.5264 -0.4074,1-1|H 0.9858 1.8607 0.1997,2-1|H -0.6351 2.0339 0.1985,2-1|H -2.6308 0.8947 0.3695,5-1|H -2.3859 -0.5484 1.3891,5-1|H -3.3035 -0.6596 -0.1195,5-1|H 3.1249 -0.7011 -0.0039,0-1',
  '2-amino-2-[(E)-[amino-(hydroxyamino)methylene]amino]acetic acid|C3H8N4O3|10285805|3d|18|17|O 3.2277 -0.1301 0.2104|O 1.9147 1.699 -0.07|O -2.8706 1.5387 -0.2531|N -0.3829 0.2685 0.0842|N 1.03 -1.4841 -0.8173|N -2.7787 0.1906 0.0265,2-1|N -1.5111 -1.7282 0.3421|C 0.8667 -0.4808 0.233,3-1,4-1|C -1.5191 -0.3654 0.1419,3-2,5-1,6-1|C 2.0234 0.4917 0.1022,0-1,1-2,7-1|H 0.9278 -0.9257 1.2336,7-1|H 1.9338 -1.9449 -0.7201,4-1|H 1.0297 -1.0307 -1.7299,4-1|H -3.6352 -0.3516 0.0040,5-1|H -0.6638 -2.2753 0.4354,6-1|H -2.384 -2.243 0.3942,6-1|H 3.9736 0.502 0.1303,0-1|H -3.5906 1.8151 0.3388,2-1',
  '2-amino-2-azido-propionic acid|C3H6N4O2|21924005|3d|15|14|O -1.0105 1.2987 1.213|O -1.2011 1.4325 -1.0385|N -0.3967 -1.125 -1.4425|N 0.8748 -0.7231 0.65|N 1.818 -0.0418 0.2019,3-2|N 2.6767 0.5837 -0.2132,4-2|C -0.4229 -0.6623 -0.0513,2-1,3-1|C -1.4114 -1.5398 0.721,6-1|C -0.9271 0.7772 -0.0403,0-1,1-2,6-1|H -1.1115 -2.5942 0.6918,7-1|H -2.4269 -1.4617 0.3146,7-1|H -1.4619 -1.2521 1.778,7-1|H 0.2075 -0.5196 -1.9963,2-1|H -1.3276 -1.06 -1.8523,2-1|H -1.319 2.2298 1.2012,0-1',
  '2-amino-2-carbamoyloxy-acetic acid|C3H6N2O4|25203478|3d|15|14|O -0.6198 -0.4481 -0.2147|O 2.8239 0.4591 0.4369|O 1.8633 -1.5302 -0.0846|O -2.1854 0.9943 0.6674|N 0.5789 1.4887 -0.9055|N -2.7919 -1.0218 -0.2547|C 0.4564 0.4465 0.1078,0-1,4-1|C 1.7603 -0.3295 0.1316,1-1,2-2,6-1|C -1.8858 -0.0592 0.1158,0-1,3-2,5-1|H 0.3062 0.8707 1.1076,6-1|H 0.6607 1.0573 -1.8256,4-1|H -0.2803 2.0362 -0.9285,4-1|H -3.7854 -0.9052 -0.0862,5-1|H -2.4958 -1.8796 -0.7082,5-1|H 3.6624 -0.0496 0.4563,1-1',
  '2-amino-2-chloro-2-hydroxy-acetic acid|C2H4ClNO3|23037204|3d|11|10|Cl 1.3171 -0.927 1.1617|O 1.0117 1.4457 0.1461|O -1.3645 -1.2508 -0.1079|O -1.654 0.9763 0.2202|N 1.0055 -0.38 -1.3783|C 0.5944 0.1144 -0.0753,0-1,1-1,4-1|C -0.9103 0.0214 0.0334,2-1,3-2,5-1|H 0.6537 0.243 -2.1044,4-1|H 2.0217 -0.3405 -1.4425,4-1|H 0.9124 1.6212 1.0973,1-1|H -2.3419 -1.2999 -0.0396,2-1',
  '2-amino-2-chloro-3-hydroxy-propionic acid|C3H6ClNO3|20239844|3d|14|13|Cl -0.932 -1.3582 -1.17|O -1.5536 1.5284 -0.4239|O 1.6255 0.8433 0.8614|O 1.5473 0.0729 -1.2635|N -0.082 -1.4378 1.2795|C -0.3052 -0.4472 0.2332,0-1,4-1|C -1.3217 0.6167 0.6452,1-1,5-1|C 1.0217 0.1818 -0.1619,2-1,3-2,5-1|H -0.9639 1.1948 1.5049,6-1|H -2.2821 0.1644 0.9193,6-1|H 0.2238 -0.9725 2.1337,4-1|H -0.9663 -1.8892 1.5106,4-1|H -2.2029 2.1796 -0.1074,1-1|H 2.4922 1.217 0.5937,2-1',
  '2-amino-2-chloro-acetaldehyde|C2H4ClNO|22395408|3d|9|8|Cl -1.7514 0.8038 0.3009|O 1.809 0.138 0.3125|N -0.4181 -1.4301 0.1314|C -0.4676 -0.1201 -0.4887,0-1,2-1|C 0.8281 0.6084 -0.256,1-2,3-1|H -0.6685 -0.1844 -1.5614,3-1|H 0.2801 -2.0063 -0.3372,2-1|H -1.3115 -1.9008 -0.0050,2-1|H 0.8736 1.6314 -0.6706,4-1',
  '2-amino-2-chloro-acetic acid|C2H4ClNO2|10308266|3d|10|9|Cl -1.5159 -1.2374 -0.4701|O 1.4065 -1.1227 0.2844|O 1.3366 1.017 -0.4629|N -1.319 1.2798 0.1573|C -0.6769 0.0115 0.4595,0-1,3-1|C 0.7687 0.0519 0.0319,1-1,2-2,4-1|H -0.7468 -0.21 1.5281,4-1|H -1.2484 1.4734 -0.8407,3-1|H -0.8332 2.0376 0.6352,3-1|H 2.3497 -1.0908 0.0167,1-1',
  '2-amino-2-chloro-propionic acid|C3H6ClNO2|18923964|3d|13|12|Cl -1.2777 0.8644 1.274|O 1.4256 1.2301 -0.0875|O 1.6422 -1.0068 0.1743|N -1.0298 -1.4483 0.1192|C -0.593 -0.0703 -0.0739,0-1,3-1|C -1.0895 0.4605 -1.4128,4-1|C 0.9222 -0.0295 0.0066,1-1,2-2,4-1|H -2.1803 0.3888 -1.4972,5-1|H -0.6517 -0.1 -2.2476,5-1|H -0.815 1.5122 -1.5553,5-1|H -0.6796 -1.8008 1.0089,3-1|H -0.6393 -2.0466 -0.6076,3-1|H 2.404 1.2385 -0.0164,1-1',
  '2-amino-2-cyano-N-methyl-acetamide|C4H7N3O|12467556|3d|15|14|O -0.6797 0.0508 -1.4269|N -1.6775 0.1295 0.668|N 1.0011 -1.8244 0.0026|N 2.5814 1.2228 -6.0E-4|C 0.658 -0.4974 0.5078,2-1|C -0.6205 -0.0811 -0.2049,0-2,1-1,4-1|C -2.9946 0.5359 0.2323,1-1|C 1.7319 0.4639 0.2217,3-3,4-1|H 0.501 -0.559 1.5898,4-1|H -1.5456 -0.0279 1.6624,1-1|H 0.2592 -2.4827 0.2402,2-1|H 1.8368 -2.1657 0.4773,2-1|H -3.3665 1.2946 0.9252,6-1|H -3.6492 -0.3385 0.2641,6-1|H -2.9666 0.9392 -0.7827,6-1',
  '2-amino-2-cyano-acetamide|C3H5N3O|98341|3d|12|11|O 1.1697 -0.5577 1.2387|N -0.1926 1.818 0.246|N 1.9613 -0.5014 -0.916|N -2.3799 -0.8355 0.0083|C -0.1807 0.5328 -0.4483,1-1|C 1.0315 -0.225 0.0626,0-2,2-1,4-1|C -1.4094 -0.2311 -0.1912,3-3,4-1|H -0.0861 0.7204 -1.5232,4-1|H -0.3271 1.6777 1.2469,1-1|H -0.9831 2.3765 -0.0741,1-1|H 2.8147 -1.0035 -0.6943,2-1|H 1.839 -0.2226 -1.8841,2-1',
  '2-amino-2-cyano-acetic acid|C3H4N2O2|533486|3d|11|10|O 1.1304 1.5555 -0.3935|O 1.8975 -0.2879 0.6791|N -0.1055 -1.8736 -0.1594|N -2.3711 0.6504 0.407|C -0.1825 -0.4626 -0.5292,2-1|C 1.0355 0.2604 9.0E-4,0-1,1-2,4-1|C -1.4043 0.1578 -0.0048,3-3,4-1|H -0.1529 -0.3966 -1.6222,4-1|H -0.9116 -2.3742 -0.5318,2-1|H -0.1457 -1.9749 0.8543,2-1|H 1.9467 1.982 -0.0559,0-1',
  '2-amino-2-cyano-propionic acid|C4H6N2O2|22988477|3d|14|13|O 1.0904 1.4937 -0.6514|O 1.994 0.0493 0.8398|N -0.074 -1.6698 0.7396|N -2.2896 0.9409 0.5005|C -0.174 -0.4962 -0.133,2-1|C -0.2736 -0.9681 -1.5879,4-1|C 1.0844 0.342 0.0721,0-1,1-2,4-1|C -1.3577 0.3082 0.2204,3-3,4-1|H 0.6173 -1.5353 -1.8836,5-1|H -0.3598 -0.121 -2.2794,5-1|H -1.1511 -1.6065 -1.7477,5-1|H -0.8924 -2.2662 0.6223,2-1|H -0.0622 -1.3824 1.7177,2-1|H 1.8989 2.0242 -0.4864,0-1',
  '2-amino-2-ethoxy-acetamide|C4H10N2O2|6713499|3d|18|17|O 0.8769 0.3446 -0.0748|O -1.572 1.3017 0.6893|N -0.2771 -1.5583 0.7484|N -2.6004 -0.1651 -0.7525|C -0.2546 -0.4977 -0.2555,0-1,2-1|C 2.1082 -0.3423 -0.26,0-1|C -1.5224 0.3138 -0.04,1-2,3-1,4-1|C 3.2414 0.6033 -0.0549,5-1|H -0.2479 -0.914 -1.2698,4-1|H 2.217 -1.1575 0.4619,5-1|H 2.1464 -0.7597 -1.2726,5-1|H 3.2146 1.0334 0.9521,7-1|H 4.2049 0.1043 -0.1942,7-1|H 3.1807 1.443 -0.7556,7-1|H -1.1436 -2.0899 0.6614,2-1|H 0.4642 -2.2307 0.5589,2-1|H -3.5051 0.291 -0.6981,3-1|H -2.5393 -0.9861 -1.3461,3-1',
  '2-amino-2-ethoxy-acetic acid|C4H9NO3|20510067|3d|17|16|O 0.9033 -0.2373 -0.1458|O -2.6299 0.2469 0.4211|O -1.4668 -1.5405 -0.357|N -0.4401 1.6735 -0.5654|C -0.2569 0.4802 0.2537,0-1,3-1|C 2.1 0.2957 0.4072,0-1|C 3.275 -0.5296 -0.0722,5-1|C -1.4846 -0.389 0.0584,1-1,2-2,4-1|H -0.2038 0.731 1.3201,4-1|H 2.2368 1.3356 0.0931,5-1|H 2.0495 0.259 1.5012,5-1|H 3.1578 -1.5769 0.2255,6-1|H 3.3361 -0.5146 -1.1654,6-1|H 4.2142 -0.1491 0.3389,6-1|H 0.3321 2.3191 -0.4109,3-1|H -0.4011 1.4163 -1.551,3-1|H -3.4184 -0.3245 0.3018,1-1',
  '2-amino-2-ethoxy-acetonitrile|C4H8N2O|23171570|3d|15|14|O -0.7033 -0.4863 0.2749|N 1.2818 -1.7825 0.1462|N 2.0027 1.5536 0.1712|C -1.6084 0.327 -0.4618,0-1|C 0.5807 -0.5985 -0.3477,0-1,1-1|C -2.9306 0.3839 0.2732,3-1|C 1.3772 0.6028 -0.056,2-3,4-1|H -1.208 1.3407 -0.5703,3-1|H -1.7628 -0.1022 -1.4581,3-1|H 0.4523 -0.715 -1.4305,4-1|H -3.3459 -0.6215 0.3985,5-1|H -2.7958 0.7998 1.2772,5-1|H -3.6537 0.9993 -0.2694,5-1|H 2.1508 -1.9087 -0.3721,1-1|H 0.7158 -2.6079 -0.0467,1-1',
  '2-amino-2-ethoxy-ethanol|C4H11NO2|21693362|3d|18|17|O 0.5473 -0.1228 0.3409|O -1.9949 -1.4899 -0.2422|N -0.6874 1.9147 0.0151|C -0.616 0.4779 -0.2459,0-1,2-1|C -1.8369 -0.2107 0.3645,1-1,3-1|C 1.715 0.0401 -0.4546,0-1|C 2.8729 -0.6092 0.2222,5-1|H -0.6129 0.3016 -1.3287,3-1|H -1.7244 -0.3526 1.4447,4-1|H -2.7532 0.3553 0.1649,4-1|H 1.5553 -0.4215 -1.4356,5-1|H 1.9257 1.1047 -0.6004,5-1|H -0.6534 2.0775 1.0205,2-1|H 0.1303 2.3768 -0.3779,2-1|H 3.0447 -0.1689 1.2103,6-1|H 2.6833 -1.6759 0.3834,6-1|H 3.7873 -0.5043 -0.3689,6-1|H -2.7768 -1.9025 0.1626,1-1',
  '2-amino-2-guanidino-propionic acid|C4H10N4O2|20096874|3d|20|19|O 1.0964 -1.0948 1.4681|O 1.6334 -1.4712 -0.6913|N -0.7103 0.7915 0.43|N 0.7661 1.0154 -1.5372|N -2.989 0.0203 0.4714|N -1.4626 -0.9347 -0.9174|C 0.6504 0.6827 -0.116,2-1,3-1|C 1.5035 1.6826 0.6789,6-1|C 1.1926 -0.7153 0.1683,0-1,1-2,6-1|C -1.6805 0.0236 0.0452,2-2,4-1,5-1|H 1.1656 2.7132 0.5154,7-1|H 2.5609 1.6218 0.3948,7-1|H 1.4453 1.4967 1.7582,7-1|H 0.135 0.4454 -2.0947,3-1|H 0.4713 1.9801 -1.6841,3-1|H 1.4294 -2.0067 1.6086,0-1|H -3.3104 0.6723 1.1787,4-1|H -3.6684 -0.632 0.0954,4-1|H -0.5698 -1.1196 -1.3534,5-1|H -2.2259 -1.5301 -1.2224,5-1',
  '2-amino-2-hydroximino-acetic acid ethyl ester|C4H8N2O3|6785548|3d|17|16|O -1.1115 -0.3193 -0.11|O -0.3449 1.7908 0.4949|O 3.0007 -0.9491 0.4031|N 1.5836 0.2491 -1.5019|N 1.7494 -0.4671 0.7982,2-1|C -2.4674 0.0562 0.1485,0-1|C -3.366 -1.0984 -0.1341,5-1|C -0.2008 0.6473 0.1105,0-1,1-2|C 1.1569 0.0904 -0.2093,3-1,4-2,7-1|H -2.5652 0.3577 1.1977,5-1|H -2.7359 0.9041 -0.4919,5-1|H -4.4123 -0.8415 0.0547,6-1|H -3.2694 -1.4225 -1.1759,6-1|H -3.1013 -1.9604 0.4875,6-1|H 2.4897 -0.0965 -1.7991,3-1|H 1.0132 0.7125 -2.2015,3-1|H 3.332 -1.3343 1.2319,2-1',
  '2-amino-2-hydroxy-4-keto-butyric acid|C4H7NO4|20457931|3d|16|15|O 0.0949 -0.8191 1.4853|O -1.3898 0.9561 -1.284|O -1.0364 1.5193 0.8793|O 2.0909 0.8921 0.3011|N -1.391 -1.658 -0.148|C -0.3332 -0.6882 0.1349,0-1,4-1|C 0.8758 -0.9271 -0.7773,5-1|C -0.9463 0.6987 -0.0267,1-1,2-2,5-1|C 2.0351 0.0262 -0.5647,3-2,6-1|H 1.2805 -1.9334 -0.612,6-1|H 0.5909 -0.8446 -1.833,6-1|H -1.7158 -1.5519 -1.1083,4-1|H -2.1941 -1.4837 0.4543,4-1|H 2.8813 -0.1183 -1.2589,8-1|H -0.7047 -0.8846 2.0345,0-1|H -1.7764 1.8545 -1.3587,1-1',
  '2-amino-2-hydroxy-acetamide|C2H6N2O2|10313073|3d|12|11|O 1.4476 -0.9631 0.4939|O -1.0335 -1.0731 -0.6808|N 1.2402 1.0951 -0.6834|N -1.6391 0.7993 0.5084|C 0.7089 0.2371 0.3659,0-1,2-1|C -0.7242 -0.0953 -0.0039,1-2,3-1,4-1|H 0.7394 0.7565 1.3287,4-1|H 1.2636 0.5838 -1.565,2-1|H 2.2098 1.3234 -0.4675,2-1|H -2.6324 0.6844 0.3365,3-1|H -1.3633 1.6033 1.0631,3-1|H 1.5707 -1.3221 -0.4012,0-1',
  '2-amino-2-hydroxy-acetic acid|C2H5NO3|151229|3d|11|10|O -1.4403 -1.0706 -0.1926|O 1.4801 0.9966 -0.2765|O 1.186 -1.1559 0.3954|N -1.2277 1.1979 0.4801|C -0.7235 0.1372 -0.3776,0-1,3-1|C 0.7255 -0.1052 -0.0288,1-1,2-2,4-1|H -0.7946 0.4104 -1.4348,4-1|H -2.2097 1.364 0.2642,3-1|H -0.7411 2.0691 0.2713,3-1|H -1.5267 -1.2064 0.7663,0-1|H 2.4264 0.8464 -0.0664,1-1',
  '2-amino-2-hydroxy-butyric acid|C4H9NO3|18461115|3d|17|16|O -0.6354 1.0072 -1.3064|O 1.4024 -0.7308 1.1497|O 1.5867 -0.6099 -1.1053|N 0.0867 1.7252 0.8291|C -0.2477 0.5771 -0.0148,0-1,3-1|C -1.4058 -0.1996 0.6333,4-1|C -1.792 -1.4743 -0.1118,5-1|C 1.0052 -0.2949 -0.0738,1-1,2-2,4-1|H -2.2968 0.4416 0.6674,5-1|H -1.1662 -0.4681 1.6703,5-1|H -0.9726 -2.1992 -0.1188,6-1|H -2.0725 -1.2592 -1.1475,6-1|H -2.6501 -1.9472 0.3768,6-1|H 0.8105 2.2818 0.3759,3-1|H -0.7271 2.3336 0.9099,3-1|H 0.0362 1.6397 -1.6126,0-1|H 2.1963 -1.3043 1.0935,1-1',
  '2-amino-2-hydroxy-peracetic acid|C2H5NO4|23451456|3d|12|11|O 2.0288 -0.8332 -0.1772|O -1.2007 0.7193 -0.3054|O -0.5452 -1.387 0.3759|O -2.5061 0.1765 0.0334,1-1|N 1.4039 1.3648 0.4831|C 1.1071 0.2239 -0.369,0-1,4-1|C -0.2878 -0.2644 -0.0407,1-1,2-2,5-1|H 1.1403 0.5034 -1.4268,5-1|H 0.7721 2.1334 0.261,4-1|H 2.3428 1.702 0.2751,4-1|H 2.1246 -0.9565 0.7824,0-1|H -2.5691 0.6042 0.9046,3-1',
  '2-amino-2-hydroxy-propionic acid|C3H7NO3|21202583|3d|14|13|O 1.0861 1.3709 -0.0020|O -1.4572 -1.185 0.014|O -1.5689 1.078 0.0486|N 1.0254 -0.6417 -1.2546|C 0.623 0.0275 -0.0217,0-1,3-1|C 1.1892 -0.7029 1.1932,4-1|C -0.8976 0.0532 0.0225,1-1,2-2,4-1|H 2.285 -0.6706 1.1943,5-1|H 0.8726 -1.7508 1.2349,5-1|H 0.8609 -0.2181 2.1204,5-1|H 0.6154 -0.1674 -2.0578,3-1|H 0.6725 -1.5977 -1.2676,3-1|H 0.8768 1.7586 -0.8687,0-1|H -2.437 -1.1434 0.0358,1-1',
  '2-amino-2-hydroxy-succinonitrile|C4H5N3O|22260389|3d|13|12|O -0.4902 0.8527 -1.4031|N -1.7697 1.2536 0.5484|N -1.2322 -2.091 0.0761|N 2.7328 -0.4562 -0.1785|C -0.6716 0.4814 -0.0371,0-1,1-1|C 0.6155 0.8148 0.7429,4-1|C -0.9845 -0.9582 0.0253,2-3,4-1|C 1.7999 0.1028 0.2261,3-3,5-1|H 0.4947 0.5712 1.8066,5-1|H 0.8223 1.8915 0.6786,5-1|H -1.5442 2.2472 0.5172,1-1|H -2.6061 1.1381 -0.0232,1-1|H -0.4425 1.8234 -1.4315,0-1',
  '2-amino-2-imino-acetamide|C2H5N3O|21526823|3d|11|10|O 1.306 -0.0708 1.1466|N -1.4035 -1.1639 -0.0555|N 1.3392 0.013 -1.1814|N -1.2612 1.2101 0.027|C -0.7384 0.0275 0.0047,1-1,3-2|C 0.7578 -0.0158 0.0585,0-2,2-1,4-1|H -0.9114 -2.0512 -0.0676,1-1|H -2.4165 -1.1984 -0.0917,1-1|H 0.793 0.0589 -2.0358,2-1|H 2.3481 -0.0114 -1.2866,2-1|H -2.2825 1.1209 -0.0112,3-1',
  '2-amino-2-imino-acetic acid ethyl ester|C4H8N2O2|19017716|3d|16|15|O -0.7956 0.3277 -0.0081|O 0.2565 -1.7447 0.046|N 2.0577 0.6357 1.1701|N 1.966 0.5295 -1.2058|C -2.0882 -0.2841 0.0187,0-1|C -3.1466 0.798 -0.0061,4-1|C 0.2416 -0.5304 0.0103,0-1,1-2|C 1.5085 0.2685 -0.0251,2-1,3-2,6-1|H -2.203 -0.9346 -0.8557,4-1|H -2.191 -0.8819 0.9313,4-1|H -3.0338 1.4671 0.8533,5-1|H -3.0456 1.4153 -0.9049,5-1|H -4.1501 0.3641 0.0135,5-1|H 1.6294 0.385 2.0551,2-1|H 2.9158 1.1752 1.2099,2-1|H 2.8305 1.0741 -1.1127,3-1',
  '2-amino-2-imino-acetic acid methyl ester|C3H6N2O2|11171011|3d|13|12|O -1.0876 0.7495 -0.025|O -0.61 -1.5235 0.0732|N 1.7458 0.3286 1.166|N 1.6336 0.2045 -1.2081|C 1.1221 0.0939 -0.0259,2-1,3-2|C -0.3089 -0.3479 0.0156,0-1,1-2,4-1|C -2.4949 0.4949 0.0043,0-1|H -2.7908 -0.0994 -0.8656,6-1|H -3.0156 1.4555 -0.0333,6-1|H -2.7684 -0.0168 0.9321,6-1|H 1.2658 0.2141 2.0525,2-1|H 2.7145 0.6271 1.2017,2-1|H 2.6097 0.5077 -1.1192,3-1',
  '2-amino-2-imino-acetic acid|C2H4N2O2|13011288|3d|10|9|O 1.2229 -0.042 1.2074|O 1.3989 0.0946 -1.0813|N -1.3995 1.1636 0.0408|N -1.2532 -1.2084 -0.0875|C -0.7331 -0.0262 -0.0295,2-1,3-2|C 0.764 0.0183 -0.0499,0-1,1-2,4-1|H -0.9082 2.0505 0.0815,2-1|H -2.4131 1.1975 0.0556,2-1|H -2.2753 -1.1214 -0.0697,3-1|H 2.2027 -0.0172 1.2471,0-1',
  '2-amino-2-isocyano-acetonitrile|C3H3N3|23383678|3d|9|8|N 0.0296 1.7868 -0.273|N 1.1652 -0.2686 0.0937|N -2.135 -0.8698 -0.1758|C 0.0134 0.5138 0.438,0-1,1-1|C -1.186 -0.2581 0.0931,2-3,3-1|C 2.1128 -0.904 -0.176,1-3|H 0.0388 0.7035 1.517,3-1|H 0.8816 2.292 -0.0332,0-1|H -0.7437 2.3693 0.0467,0-1',
  '2-amino-2-keto-acetic acid amino ester|C2H4N2O3|6372386|3d|11|10|O -1.1533 0.7291 6.0E-4|O -0.5374 -1.5104 -5.0E-4|O 1.3242 1.4199 -4.0E-4|N 2.0688 -0.7725 0.0010|N -2.5206 0.2341 4.0E-4,0-1|C -0.2994 -0.3169 -6.0E-4,0-1,1-2|C 1.1178 0.2168 -4.0E-4,2-2,3-1,5-1|H 3.0581 -0.547 0.0018,3-1|H 1.8255 -1.7579 0.0014,3-1|H -2.8939 0.7166 -0.8158,4-1|H -2.8935 0.715 0.8177,4-1',
  '2-amino-2-keto-acetic acid carbamoyl ester|C3H4N2O4|20255429|3d|13|12|O -0.5411 0.5269 -2.0E-4|O 0.3776 -1.6111 -0.0012|O 1.8144 1.5472 -4.0E-4|O -2.1945 -1.0935 7.0E-4|N 2.8535 -0.5217 0.0019|N -2.6985 1.1438 2.0E-4|C 0.4448 -0.3968 -0.0011,0-1,1-2|C 1.7751 0.3272 -4.0E-4,2-2,4-1,6-1|C -1.8312 0.0779 6.0E-4,0-1,3-2,5-1|H 2.7482 -1.5312 0.0023,4-1|H 3.8021 -0.162 0.0031,4-1|H -3.7036 1.0071 3.0E-4,5-1|H -2.3601 2.1002 -4.0E-4,5-1',
  '2-amino-2-keto-acetic acid ethyl ester|C4H7NO3|69238|3d|15|14|O 0.8373 -0.2926 0|O -0.3391 1.6994 1.0E-4|O -1.3746 -1.6152 1.0E-4|N -2.6677 0.3057 -2.0E-4|C 2.0833 0.4108 -1.0E-4,0-1|C 3.2163 -0.5932 0,4-1|C -0.2641 0.4855 1.0E-4,0-1,1-2|C -1.4913 -0.4003 0,2-2,3-1,6-1|H 2.1471 1.0412 -0.8942,4-1|H 2.1472 1.0412 0.8939,4-1|H 4.1863 -0.0883 -2.0E-4,5-1|H 3.1557 -1.2426 0.8795,5-1|H 3.1555 -1.2428 -0.8795,5-1|H -3.5635 -0.1707 -3.0E-4,3-1|H -2.6906 1.3205 -2.0E-4,3-1',
  '2-amino-2-keto-acetic acid methyl ester|C3H5NO3|272714|3d|12|11|O 1.1763 -0.6634 0|O 0.4857 1.5445 1.0E-4|O -1.279 -1.4462 0|N -2.0996 0.7192 -1.0E-4|C 0.2817 0.3456 1.0E-4,0-1,1-2|C -1.1153 -0.2366 0,2-2,3-1,4-1|C 2.5501 -0.263 -1.0E-4,0-1|H 3.1675 -1.1653 -2.0E-4,6-1|H 2.7759 0.317 0.8999,6-1|H 2.7757 0.3171 -0.9001,6-1|H -3.0805 0.4598 -2.0E-4,3-1|H -1.8904 1.7124 -1.0E-4,3-1',
  '2-amino-2-keto-acetimidic acid ethyl ester|C4H8N2O2|13627570|3d|16|15|O 0.799 0.3274 -0.0204|O -2.0204 0.5486 -1.1408|N -2.0032 0.6118 1.1846|N -0.2348 -1.7907 0.037|C 2.0962 -0.2802 0.0201,0-1|C 3.1505 0.8056 -0.0123,4-1|C -0.2596 -0.5036 -0.0112,0-1,3-2|C -1.5278 0.281 -0.057,1-2,2-1,6-1|H 2.2041 -0.8592 0.9442,4-1|H 2.2268 -0.933 -0.8503,4-1|H 4.1558 0.3763 0.0175,5-1|H 3.0517 1.4117 -0.9189,5-1|H 3.0306 1.4847 0.8382,5-1|H -1.5242 0.3427 2.0382,2-1|H -2.8605 1.1438 1.2918,2-1|H 0.7161 -2.1614 0.0672,3-1',
  '2-amino-2-keto-acetimidoyl chloride|C2H3ClN2O|21647470|3d|9|8|Cl -1.6419 1.2353 0.0124|O 1.3338 0.1108 -1.1485|N 1.3698 0.1174 1.1805|N -1.1759 -1.3444 0.0186|C 0.7916 0.0396 -0.0582,1-2,2-1|C -0.6773 -0.1587 -0.0047,0-1,3-2,4-1|H 0.8299 0.0455 2.0372,2-1|H 2.3702 0.2515 1.283,2-1|H -2.1989 -1.2745 0.0512,3-1',
  '2-amino-2-keto-acetyl chloride|C2H2ClNO2|11768527|3d|8|7|Cl 1.6298 -1.2416 0.0776|O -1.296 -0.2104 -1.1443|O 1.0769 1.3688 -0.0494|N -1.3516 -0.0666 1.1804|C -0.7651 -0.055 -0.0573,1-2,3-1|C 0.7061 0.2048 -0.0069,0-1,2-2,4-1|H -0.8216 0.0814 2.0333,3-1|H -2.3481 -0.2254 1.2854,3-1',
  '2-amino-2-methoxy-acetamide|C3H8N2O2|18683673|3d|15|14|O 1.4639 -0.0937 0.2797|O -0.915 1.0085 1.0689|N -0.067 -1.9066 0.2675|N -1.8945 0.3093 -0.8905|C 0.2684 -0.6026 -0.2983,0-1,2-1|C -0.889 0.3193 0.0519,1-2,3-1,4-1|C 2.0333 0.9658 -0.4792,0-1|H 0.3773 -0.7009 -1.3846,4-1|H 0.688 -2.56 0.0622,2-1|H -0.103 -1.8347 1.2839,2-1|H 2.9387 1.3041 0.0321,6-1|H 1.3427 1.8107 -0.5558,6-1|H 2.3102 0.6142 -1.4777,6-1|H -1.8549 -0.2702 -1.7227,3-1|H -2.7219 0.8853 -0.7758,3-1',
  '2-amino-2-methoxy-acetic acid methyl ester|C4H9NO3|22492298|3d|17|16|O -1.6926 -0.56 -0.1398|O 1.6616 0.5428 0.3629|O 0.7826 -1.412 -0.486|N -0.7323 1.5906 -0.5889|C -0.6904 0.3846 0.2294,0-1,3-1|C 0.6453 -0.2859 -0.0244,1-1,2-2,4-1|C -2.9572 -0.2771 0.4454,0-1|C 2.983 0.0169 0.2014,1-1|H -0.7585 0.6117 1.3001,4-1|H -0.0024 2.2348 -0.2855,3-1|H -1.6144 2.0758 -0.4339,3-1|H -3.6613 -1.0507 0.1271,6-1|H -3.3358 0.6929 0.1108,6-1|H -2.8885 -0.2999 1.5372,6-1|H 3.6939 0.7727 0.5456,7-1|H 3.1796 -0.1953 -0.8539,7-1|H 3.1083 -0.8852 0.8076,7-1',
  '2-amino-2-methoxy-acetic acid|C3H7NO3|23501104|3d|14|13|O 1.2802 -0.5719 -0.1907|O -2.079 0.5822 0.4596|O -1.3027 -1.3811 -0.3745|N 0.3306 1.5736 -0.5478|C 0.2904 0.3501 0.246,0-1,3-1|C -1.0871 -0.2576 0.0615,1-1,2-2,4-1|C 2.5677 -0.2954 0.346,0-1|H 0.4107 0.5625 1.3151,4-1|H 1.2196 2.0484 -0.4016,3-1|H 0.2969 1.3351 -1.5383,3-1|H 3.2585 -1.0629 -0.0138,6-1|H 2.5456 -0.3363 1.4393,6-1|H 2.9334 0.6794 0.0114,6-1|H -2.9662 0.1789 0.3471,1-1',
  '2-amino-2-methoxy-ethanol|C3H9NO2|20062378|3d|15|14|O -0.8359 -0.5614 -0.4819|O 1.9966 -0.9094 0.2442|N -0.5029 1.7535 0.077|C -0.0311 0.3797 0.2428,0-1,2-1|C 1.3951 0.2637 -0.2956,1-1,3-1|C -2.0218 -0.9261 0.2135,0-1|H -0.0321 0.1174 1.3082,3-1|H 1.4111 0.1884 -1.3882,4-1|H 2.009 1.1141 0.0199,4-1|H -0.5325 1.9831 -0.9155,2-1|H -1.4594 1.8311 0.4175,2-1|H -2.5655 -1.652 -0.3973,5-1|H -2.6668 -0.0574 0.3724,5-1|H -1.776 -1.3953 1.1709,5-1|H 2.9 -0.9562 -0.1127,1-1',
  '2-amino-2-methoxy-propan-1-ol|C4H11NO2|20240818|3d|18|17|O 0.9334 0.354 0.7288|O -1.7318 1.2036 0.0642|N 0.721 -1.3772 -0.9512|C 0.0302 -0.4685 -0.0297,0-1,2-1|C -0.9989 0.3602 -0.8178,1-1,3-1|C -0.6839 -1.3445 1.0105,3-1|C 1.73 1.2725 -0.0048,0-1|H -0.5169 0.997 -1.5667,4-1|H -1.7151 -0.2889 -1.3352,4-1|H 0.0332 -1.9648 1.5627,5-1|H -1.1889 -0.7288 1.764,5-1|H -1.4288 -2.0046 0.5521,5-1|H 0.0484 -1.9982 -1.3998,2-1|H 1.3572 -1.9769 -0.4275,2-1|H 2.4478 1.7238 0.6862,6-1|H 1.1149 2.0751 -0.4198,6-1|H 2.2891 0.7712 -0.7996,6-1|H -2.3674 1.7004 -0.4786,1-1',
  '2-amino-2-methoxy-propane-1,3-diol|C4H11NO3|6420021|3d|19|18|O 1.3123 0.6147 -0.1697|O -1.6839 -1.5728 -0.4102|O -1.1296 1.9197 -0.4683|N 0.3285 -0.8322 1.5005|C 0.1144 -0.0467 0.2782,0-1,3-1|C -0.4745 -0.9503 -0.8232,1-1,4-1|C -0.8592 1.0871 0.6565,2-1,4-1|C 2.392 -0.2194 -0.5637,0-1|H -0.6716 -0.3782 -1.7363,5-1|H 0.2192 -1.75 -1.1041,5-1|H -0.4196 1.7307 1.428,6-1|H -1.8126 0.6968 1.0302,6-1|H 0.8214 -0.2634 2.1873,3-1|H 0.9244 -1.6339 1.303,3-1|H 2.6814 -0.9119 0.2306,7-1|H 3.2506 0.4246 -0.7758,7-1|H 2.1542 -0.7634 -1.4812,7-1|H -1.4938 -2.06 0.4095,1-1|H -1.7402 2.6145 -0.1682,2-1',
  '2-amino-2-methoxy-propionic acid|C4H9NO3|21872567|3d|17|16|O -1.364 0.354 -0.5214|O 1.4092 0.7197 -1.1464|O 1.6976 0.3599 1.0732|N -0.6198 -1.0474 1.3108|C -0.3299 -0.485 -0.0114,0-1,3-1|C -0.1935 -1.6601 -0.9858,4-1|C 1.0252 0.2208 0.0592,1-1,2-2,4-1|C -1.6248 1.5381 0.2218,0-1|H -0.0227 -1.306 -2.0097,5-1|H -1.1169 -2.251 -1.0223,5-1|H 0.6355 -2.3261 -0.7197,5-1|H -1.5011 -1.5585 1.2748,3-1|H 0.0914 -1.733 1.5636,3-1|H -2.4464 2.0699 -0.2662,7-1|H -0.7514 2.1959 0.2321,7-1|H -1.931 1.3 1.2444,7-1|H 2.2724 1.1824 -1.0917,1-1',
  '2-amino-2-methyl-malonaldehyde|C4H7NO2|22466155|3d|14|13|O -1.9201 -1.0453 0.0132|O 1.8143 -1.1908 -0.0742|N -0.4532 0.8324 1.3338|C 0.0172 0.4372 0.0080,2-1|C 0.0175 1.6451 -0.9249,3-1|C -0.9135 -0.6251 -0.5495,0-2,3-1|C 1.4378 -0.0534 0.1937,1-2,3-1|H 0.6473 2.4555 -0.539,4-1|H 0.4082 1.375 -1.9135,4-1|H -0.9943 2.0411 -1.0719,4-1|H -0.5205 0.0161 1.9409,2-1|H -1.3926 1.2228 1.27,2-1|H -0.634 -1.0197 -1.543,5-1|H 2.1548 0.687 0.5924,6-1',
  '2-amino-2-methyl-malonic acid|C4H7NO4|6395742|3d|16|15|O -1.5215 -1.1945 -0.8299|O 2.4259 0.1278 0.0206|O -2.2001 0.1837 0.83|O 1.0871 -1.6427 0.4612|N 0.126 1.5476 0.9111|C 0.0436 0.488 -0.1014,4-1|C 0.1626 1.117 -1.4931,5-1|C -1.3322 -0.1662 0.039,0-1,2-2,5-1|C 1.2087 -0.4608 0.1625,1-1,3-2,5-1|H -0.6998 1.7544 -1.7216,6-1|H 1.0673 1.7283 -1.5934,6-1|H 0.2132 0.3437 -2.2688,6-1|H -0.6027 2.2415 0.7433,4-1|H 1.0086 2.0498 0.8139,4-1|H -2.4106 -1.5971 -0.7311,0-1|H 3.1582 -0.5028 0.1884,1-1',
  '2-amino-2-methyl-malononitrile|C4H5N3|556684|3d|12|11|N 0.0155 1.2324 -1.237|N 2.1746 -1.081 0.0337|N -2.1854 -1.068 0.0278|C -5.0E-4 0.4089 -0.0242,0-1|C 0.0025 1.3514 1.188,3-1|C 1.217 -0.4253 0.0073,1-3,3-1|C -1.2238 -0.4184 0.0042,2-3,3-1|H 0.8899 1.9968 1.1971,4-1|H -0.8828 1.9996 1.2007,4-1|H 0.0033 0.7882 2.1303,4-1|H -0.7934 1.8527 -1.2539,0-1|H -0.0539 0.6433 -2.0664,0-1',
  '2-amino-2-methyl-propan-1-ol|C4H11NO|11807|3d|17|16|O 2.0482 -0.0091 -0.0743|N -1.5032 0.26 0.9561|C -0.4059 4.0E-4 0.015,1-1|C 0.9215 0.203 0.768,0-1,2-1|C -0.5379 0.984 -1.1559,2-1|C -0.5227 -1.4384 -0.5091,2-1|H 1.0058 -0.476 1.625,3-1|H 0.9964 1.226 1.1547,3-1|H 0.2474 0.8198 -1.9022,4-1|H -0.4583 2.0234 -0.8163,4-1|H -1.5019 0.8732 -1.6664,4-1|H -1.4995 -1.6134 -0.9757,5-1|H 0.2389 -1.6549 -1.2661,5-1|H -0.4077 -2.1674 0.3014,5-1|H -2.3998 0.1555 0.4824,1-1|H -1.4637 1.2265 1.2784,1-1|H 2.1027 -0.9611 -0.2615,0-1',
  '2-amino-2-methyl-propane-1,1,1-triol|C4H11NO3|13192912|3d|19|18|O 1.3439 -1.1592 0.6431|O 1.194 -0.0191 -1.3803|O 1.3431 1.1776 0.6103|N -1.258 -0.0024 1.4169|C -0.7583 1.0E-4 0.034,3-1|C 0.8145 2.0E-4 -5.0E-4,0-1,1-1,2-1,4-1|C -1.3398 1.2495 -0.6594,4-1|C -1.3395 -1.2468 -0.664,4-1|H -1.0341 1.2981 -1.7106,6-1|H -1.0178 2.1794 -0.1783,6-1|H -2.4367 1.2407 -0.6438,6-1|H -2.4362 -1.2444 -0.6401,7-1|H -1.0414 -1.289 -1.7174,7-1|H -1.0067 -2.1754 -0.1874,7-1|H -2.2776 -0.0087 1.4204,3-1|H -0.9816 0.8523 1.8969,3-1|H 0.6364 -1.5788 1.1594,0-1|H 2.1658 -0.0188 -1.395,1-1|H 0.6356 1.6467 1.0785,2-1',
  '2-amino-2-methyl-propane-1,1,3-triol|C4H11NO3|22098928|3d|19|18|O -2.0175 0.1114 -0.7892|O -1.1244 -1.5072 0.6316|O 2.0745 -0.9556 -0.5539|N 0.4863 1.4322 -0.9323|C 0.207 0.4634 0.1406,3-1|C -0.8268 -0.5617 -0.3912,0-1,1-1,4-1|C 1.5354 -0.2162 0.5355,2-1,4-1|C -0.3344 1.2338 1.3589,4-1|H -0.4251 -1.0973 -1.2603,5-1|H 2.2816 0.5247 0.8467,6-1|H 1.384 -0.909 1.3709,6-1|H -1.2605 1.7699 1.1222,7-1|H 0.391 1.9746 1.7163,7-1|H -0.5468 0.5572 2.1941,7-1|H 1.1344 2.1442 -0.5973,3-1|H -0.371 1.9238 -1.1829,3-1|H -2.4577 -0.4523 -1.4477,0-1|H -1.4246 -2.3198 0.1905,1-1|H 2.9022 -1.36 -0.2425,2-1',
  '2-amino-2-methyl-propane-1,1-diol|C4H11NO2|5244174|3d|18|17|O 1.4901 1.2097 -0.0628|O 1.5679 -1.1186 0.0075|N -1.2188 -1.2365 0.5611|C -0.6048 -0.019 0.0111,2-1|C 0.8744 0.0385 0.4641,0-1,1-1,3-1|C -0.73 -0.0747 -1.5199,3-1|C -1.3788 1.2006 0.5389,3-1|H 0.9326 0.0746 1.5595,4-1|H -1.7802 -0.1362 -1.8301,5-1|H -0.3046 0.8207 -1.9866,5-1|H -0.2128 -0.9451 -1.9395,5-1|H -1.3111 1.2737 1.6306,6-1|H -0.9888 2.134 0.118,6-1|H -2.4416 1.1421 0.2754,6-1|H -1.1503 -1.2283 1.5783,2-1|H -0.6968 -2.0551 0.2496,2-1|H 2.2307 1.4324 0.5262,0-1|H 2.3209 -1.255 0.6071,1-1',
  '2-amino-2-methyl-propane-1,3-diol|C4H11NO2|1531|3d|18|17|O -2.1637 -0.8538 -0.0477|O 2.1714 -0.7782 -0.0089|N 0.6244 1.5114 0.604|C -0.0093 0.3201 0.0194,2-1|C -1.4633 0.2431 0.5271,0-1,3-1|C 0.8206 -0.9163 0.4149,1-1,3-1|C 0.0198 0.4736 -1.509,3-1|H -2.022 1.1578 0.2957,4-1|H -1.486 0.112 1.615,4-1|H 0.8186 -1.0683 1.5005,5-1|H 0.4183 -1.8247 -0.0461,5-1|H -0.6114 1.3084 -1.8364,6-1|H -0.3388 -0.4318 -2.011,6-1|H 1.0331 0.6685 -1.8802,6-1|H 0.6018 1.4498 1.6214,2-1|H 0.0904 2.3444 0.3582,2-1|H -2.3289 -0.6429 -0.9819,0-1|H 2.5193 0.0364 0.3925,1-1',
  '2-amino-2-methyl-propionaldehyde|C4H9NO|21903907|3d|15|14|O 2.0287 3.0E-4 0.0021|N -0.2683 0.0015 1.4658|C -0.4135 -1.0E-4 0.0108,1-1|C -1.1644 1.2552 -0.4301,2-1|C -1.153 -1.2626 -0.4286,2-1|C 0.9706 0.0057 -0.6199,0-2,2-1|H -2.1642 1.3025 0.0164,3-1|H -0.6237 2.166 -0.1457,3-1|H -1.2837 1.2816 -1.5197,3-1|H -2.1526 -1.3182 0.0176,4-1|H -1.2714 -1.2917 -1.5182,4-1|H -0.6044 -2.1681 -0.1427,4-1|H 0.2566 0.8218 1.7662,1-1|H 0.2639 -0.8137 1.7673,1-1|H 0.9833 0.0133 -1.7248,5-1',
  '2-amino-2-methyl-propionaldoxime|C4H10N2O|5151005|3d|17|16|O 2.7715 -0.252 0.0058|N -1.4283 -0.4308 1.2983|N 1.5548 0.4304 -0.07,0-1|C -0.8687 -0.0164 0.0104,1-1|C -1.0646 1.489 -0.1821,3-1|C -1.5584 -0.7943 -1.112,3-1|C 0.5936 -0.4259 0.0495,2-2,3-1|H -0.6379 1.8236 -1.1348,4-1|H -2.1275 1.7571 -0.1823,4-1|H -0.5761 2.0653 0.6127,4-1|H -1.1266 -0.5382 -2.0867,5-1|H -1.4406 -1.8773 -0.9848,5-1|H -2.6317 -0.5763 -1.1527,5-1|H 0.8054 -1.5043 0.1836,6-1|H -2.4287 -0.2349 1.3189,1-1|H -1.0202 0.1256 2.0493,1-1|H 3.4095 0.4746 -0.0939,0-1',
  '2-amino-2-methyl-propionamide|C4H10N2O|6453783|3d|17|16|O 1.5644 1.0992 0.0050|N -1.0939 1.3969 -0.0495|N 1.5215 -1.1856 -0.0030|C -0.62 0.0074 0.0030,1-1|C -1.1408 -0.721 -1.24,3-1|C -1.147 -0.6501 1.2829,3-1|C 0.9158 0.0532 0.0016,0-2,2-1,3-1|H -0.723 -0.2905 -2.158,4-1|H -2.2337 -0.6655 -1.3089,4-1|H -0.8723 -1.7832 -1.2299,4-1|H -0.8664 -1.7079 1.3368,5-1|H -2.2407 -0.5998 1.3384,5-1|H -0.7403 -0.163 2.1772,5-1|H -0.8213 1.8868 0.8024,1-1|H -2.1133 1.4142 -0.0666,1-1|H 0.9984 -2.0547 0.0026,2-1|H 2.5328 -1.2677 -0.0051,2-1',
  '2-amino-2-methyl-propionic acid|C4H9NO2|6119|3d|16|15|O 1.4749 1.1817 -0.0103|O 1.5781 -1.0797 -0.0068|N -1.0991 -1.4059 -0.051|C -0.6173 -0.0225 0.0020,2-1|C -1.132 0.7316 -1.2289,3-1|C -1.1128 0.6483 1.2846,3-1|C 0.9083 -0.0536 0.0105,0-1,1-2,3-1|H -2.2265 0.7077 -1.2836,4-1|H -0.8255 1.7837 -1.2108,4-1|H -0.7371 0.2975 -2.1553,4-1|H -0.7182 0.146 2.1759,5-1|H -0.7942 1.6958 1.3382,5-1|H -2.2072 0.6326 1.3462,5-1|H -0.7491 -1.9302 0.7497,2-1|H -0.7422 -1.8701 -0.8852,2-1|H 2.4545 1.1341 -0.0265,0-1',
  '2-amino-2-methyl-propionitrile|C4H8N2|88022|3d|14|13|N -0.9023 -0.1102 1.3959|N 2.2052 0.0016 -0.0228|C -0.4311 0.0022 0.0123,0-1|C -0.9596 1.3052 -0.5994,2-1|C -0.9569 -1.2005 -0.7799,2-1|C 1.0447 0.0017 -0.0060,1-3,2-1|H -0.6061 2.1821 -0.043,3-1|H -0.6215 1.4222 -1.6362,3-1|H -2.0556 1.3318 -0.6035,3-1|H -0.593 -2.1491 -0.3658,4-1|H -0.628 -1.1594 -1.8255,4-1|H -2.0528 -1.2344 -0.7798,4-1|H -0.6371 -1.0156 1.7834,0-1|H -1.9216 -0.0855 1.4176,0-1',
  '2-amino-2-methylol-malonaldehyde|C4H7NO3|19047204|3d|15|14|O -1.821 1.1936 -0.717|O 2.1424 0.6143 -0.6799|O -0.4188 -2.1059 -0.6161|N 0.8217 0.04 1.6129|C 0.0159 0.0625 0.3905,3-1|C -1.0634 1.1442 0.4886,0-1,4-1|C 0.945 0.3629 -0.7766,1-2,4-1|C -0.6219 -1.3116 0.2975,2-2,4-1|H -0.6174 2.1342 0.6396,5-1|H -1.7565 0.9442 1.3139,5-1|H 1.2529 0.9512 1.7643,3-1|H 1.5853 -0.6292 1.5192,3-1|H 0.4702 0.3469 -1.7739,6-1|H -1.3095 -1.5783 1.1206,7-1|H -2.4875 1.893 -0.606,0-1',
  '2-amino-2-methylol-propane-1,3-diol|C4H11NO3|6503|3d|19|18|O 0.028 -2.1555 0.0907|O 2.4391 0.3839 0.0634|O -2.4461 0.3527 0.068|N -0.0167 1.3581 -1.0446|C -0.0027 0.2759 -0.047,3-1|C 0.0035 -1.06 -0.8172,0-1,4-1|C 1.2498 0.4289 0.843,1-1,4-1|C -1.255 0.416 0.8439,2-1,4-1|H -0.892 -1.161 -1.4414,5-1|H 0.8746 -1.1451 -1.4766,5-1|H 1.3051 -0.356 1.6055,6-1|H 1.2408 1.3913 1.3676,6-1|H -1.2582 1.369 1.3859,7-1|H -1.3004 -0.3843 1.5902,7-1|H 0.8372 1.3228 -1.6008,3-1|H -0.0087 2.262 -0.5732,3-1|H 0.0276 -2.9684 -0.4429,0-1|H 2.5768 -0.5378 -0.2123,1-1|H -2.3919 1.0543 -0.6031,2-1',
  '2-amino-2-nitro-acetic acid|C2H4N2O4|19826559|3d|12|11|O 1.2786 -1.5731 0.1872|O 2.1495 0.431 -0.4371|O -2.1148 -0.7292 0.5021|O -1.2188 0.1193 -1.3199|N -1.2143 -0.1331 -0.1075,2-1,3-2|N -0.1102 1.7691 0.442|C -0.014 0.336 0.6683,4-1,5-1|C 1.2441 -0.22 0.065,0-1,1-2,6-1|H -0.1181 0.07 1.7229,6-1|H 0.6753 2.2372 0.8932,5-1|H -0.946 2.1393 0.8951,5-1|H 2.1034 -1.9525 -0.1844,0-1',
  '2-amino-2-nitro-ethanol|C2H6N2O3|21247287|3d|13|12|O -2.0097 -1.0289 -0.0509|O 1.4277 -1.0474 -0.8172|O 1.1777 -0.2725 1.2263|N 0.8767 -0.3246 0.0246,1-1,2-2|N 0.3097 1.8609 -0.207|C -0.2526 0.5479 -0.475,3-1,4-1|C -1.5295 0.2646 0.2991,0-1,5-1|H -0.3597 0.3585 -1.548,5-1|H -1.3845 0.2967 1.3846,6-1|H -2.304 0.9922 0.0334,6-1|H -0.3189 2.5761 -0.5721,4-1|H 0.3542 2.0282 0.7987,4-1|H -2.8325 -1.1718 0.4472,0-1',
  '2-amino-2-nitroso-acetic acid|C2H4N2O3|20545701|3d|11|10|O -1.171 -1.4412 0.5717|O -1.8368 0.2837 -0.7503|O 2.218 -0.7596 -0.0572|N 0.16 1.8389 0.4262|N 1.3247 -0.0902 -0.5887,2-2|C 0.3142 0.3879 0.4017,3-1,4-1|C -1.0091 -0.2196 -0.0034,0-1,1-2,5-1|H 0.5833 0.0452 1.4068,5-1|H 1.0438 2.2737 0.6887,3-1|H -0.0624 2.1847 -0.5069,3-1|H -2.0228 -1.8551 0.316,0-1',
  '2-amino-2-ureido-acetic acid|C3H7N3O3|439649|3d|16|15|O -0.8868 -1.2926 -0.9484|O -2.6103 -0.7276 0.4156|O 1.7858 -0.5932 1.2583|N 0.621 0.5895 -0.3696|N -1.3273 1.895 -0.1107|N 2.8106 -0.0164 -0.7146|C -0.6389 0.6979 0.3374,3-1,4-1|C -1.4899 -0.5004 -0.0231,0-1,1-2,6-1|C 1.7358 -0.0522 0.155,2-2,3-1,5-1|H -0.4629 0.6987 1.4172,6-1|H 0.679 0.9742 -1.3071,3-1|H -1.4251 1.8754 -1.1252,4-1|H -0.7514 2.7094 0.0986,4-1|H 2.7483 0.436 -1.6204,5-1|H 3.6977 -0.4439 -0.4711,5-1|H -1.4495 -2.0563 -1.198,0-1',
  '2-amino-3,3-dichloro-acrylonitrile|C3H2Cl2N2|12257120|3d|9|8|Cl 2.5588 -0.3841 -3.0E-4|Cl 0.8223 1.9899 4.0E-4|N -0.1757 -1.8814 3.0E-4|N -2.5355 0.4918 -3.0E-4|C -0.152 -0.516 2.0E-4,2-1|C 0.948 0.2585 -3.0E-4,0-1,1-1,4-2|C -1.4659 0.0413 1.0E-4,3-3,4-1|H -1.0548 -2.3841 -2.0E-4,2-1|H 0.697 -2.3952 -2.0E-4,2-1',
  '2-amino-3,3-dichloro-propionic acid|C3H5Cl2NO2|13587590|3d|13|12|Cl 1.7277 -1.6653 0.18|Cl 1.7051 0.8932 -1.2106|O -1.5398 -1.4944 0.1415|O -1.6217 0.3983 -1.1009|N -0.365 1.7258 1.0039|C -0.0974 0.296 0.8075,4-1|C 1.3465 0.0721 0.3346,0-1,1-1,5-1|C -1.1554 -0.2257 -0.156,2-1,3-2,5-1|H -0.2547 -0.1935 1.7764,5-1|H 2.0485 0.4757 1.0712,6-1|H -0.1811 2.2287 0.1358,4-1|H 0.2942 2.1018 1.685,4-1|H -2.2189 -1.8265 -0.4836,2-1',
  '2-amino-3,3-dihydroxy-butyric acid|C4H9NO4|19696233|3d|18|17|O 1.0366 -0.1564 -1.4732|O 0.9997 1.632 0.0366|O -1.8513 1.2093 0.6528|O -2.033 -0.4565 -0.8826|N -0.1377 -1.8674 0.5809|C 1.0962 0.2108 -0.0953,0-1,1-1|C -0.1161 -0.4044 0.6416,4-1,5-1|C 2.4336 -0.2416 0.5007,5-1|C -1.4281 0.0742 0.0384,2-1,3-2,6-1|H -0.1057 -0.107 1.6981,6-1|H 3.2672 0.2793 0.0148,7-1|H 2.4895 -0.0080 1.5691,7-1|H 2.6064 -1.3121 0.3527,7-1|H -0.9308 -2.2196 1.1168,4-1|H 0.6925 -2.2443 1.0355,4-1|H 1.9314 -0.0839 -1.8456,0-1|H 1.8823 2.0129 -0.1055,1-1|H -2.6928 1.5393 0.2717,2-1',
  '2-amino-3,3-dihydroxy-propionamide|C3H8N2O3|24804516|3d|16|15|O -1.5523 0.4897 -1.1283|O -1.5488 -1.4404 0.2028|O 1.6317 0.4071 -1.045|N 0.1528 1.822 0.7942|N 1.5596 -1.4336 0.3244|C -0.0061 0.3678 0.7528,3-1|C -1.378 -0.0268 0.1858,0-1,1-1,5-1|C 1.141 -0.186 -0.0867,2-2,4-1,5-1|H 0.0872 -0.0272 1.7721,5-1|H -2.1557 0.4091 0.826,6-1|H 1.0213 2.0576 1.2732,3-1|H -0.5974 2.2314 1.3499,3-1|H -2.5074 0.6086 -1.2654,0-1|H -2.5035 -1.6131 0.2651,1-1|H 1.1363 -1.9199 1.1082,4-1|H 2.3133 -1.9142 -0.1555,4-1',
  '2-amino-3,3-dihydroxy-propionic acid|C3H7NO4|12958026|3d|15|14|O -1.5128 0.4439 -1.1297|O -1.4569 -1.4658 0.1939|O 1.5722 -1.358 0.3791|O 1.5827 0.3761 -1.0811|N 0.1152 1.8382 0.7684|C -0.0236 0.379 0.7597,4-1|C -1.3873 -0.0439 0.2018,0-1,1-1,5-1|C 1.1103 -0.1694 -0.092,2-1,3-2,5-1|H 0.1022 0.0076 1.7831,5-1|H -2.1974 0.3598 0.8205,6-1|H 0.0257 2.2025 -0.1794,4-1|H 1.0448 2.0972 1.0962,4-1|H -2.4638 0.5037 -1.3222,0-1|H -2.3992 -1.7047 0.2066,1-1|H 2.3079 -1.7067 -0.1681,2-1',
  '2-amino-3,4-dihydroxy-butyraldehyde|C4H9NO3|22924319|3d|17|16|O -1.1839 -1.5018 0.4393|O -2.6923 0.5791 -0.6022|O 2.2993 0.0027 -1.1608|N 1.3071 1.1902 1.071|C -0.7405 -0.1491 0.5929,0-1|C 0.7887 -0.1368 0.752,3-1,4-1|C -1.2689 0.6548 -0.5949,1-1,4-1|C 1.4906 -0.6391 -0.4973,2-2,5-1|H -1.2146 0.2215 1.5105,4-1|H 1.0735 -0.8282 1.5545,5-1|H -0.9784 1.7073 -0.5282,6-1|H -0.9184 0.2384 -1.5445,6-1|H 2.303 1.1289 1.2797,3-1|H 0.8598 1.5369 1.9186,3-1|H 1.2399 -1.674 -0.7894,7-1|H -0.8925 -1.9967 1.224,0-1|H -3.0006 1.0972 -1.3652,1-1',
  '2-amino-3,4-dihydroxy-butyric acid|C4H9NO4|3914727|3d|18|17|O 1.0045 -1.4842 0.709|O 2.9126 0.0533 -0.6996|O -1.9793 -1.3765 -0.0695|O -1.6634 0.463 -1.3553|N -0.7107 1.7863 0.9077|C 0.9083 -0.0589 0.6505,0-1|C -0.5681 0.3316 0.8274,4-1,5-1|C 1.5413 0.437 -0.651,1-1,5-1|C -1.4452 -0.1517 -0.3192,2-1,3-2,6-1|H 1.4977 0.3187 1.4957,5-1|H -0.9627 -0.1018 1.7548,6-1|H 1.487 1.5251 -0.7492,7-1|H 1.0635 -0.0201 -1.5224,7-1|H -0.144 2.1429 1.6764,4-1|H -1.6762 2.0235 1.1336,4-1|H 0.6481 -1.7682 1.5681,0-1|H 3.358 0.4662 0.0598,1-1|H -2.5431 -1.6868 -0.8099,2-1',
  '2-amino-3,4-diketo-butyric acid|C4H5NO4|19091801|3d|14|13|O -2.7196 0.4786 0.341|O 1.4716 -1.3148 -0.6271|O -1.0205 1.4916 -0.7717|O 2.8464 0.8509 0.1478|N -1.1423 -1.796 -0.0072|C -0.5677 -0.5425 0.4752,4-1|C 0.8816 -0.4771 0.0412,1-2,5-1|C -1.4258 0.5794 -0.063,0-1,2-2,5-1|C 1.6765 0.7299 0.4637,3-2,6-1|H -0.5902 -0.5144 1.5702,5-1|H -2.0957 -1.8915 0.342,4-1|H -0.6239 -2.5816 0.3851,4-1|H 1.1277 1.4603 1.0787,8-1|H -3.269 1.2133 -0.0064,0-1',
  '2-amino-3-(hydroxyamino)-3-keto-propionic acid|C3H6N2O4|18183410|3d|15|14|O -1.1713 -1.6915 0.0382|O 0.9889 0.0838 1.3916|O -2.7713 -0.0853 -0.0336|O 3.1109 -0.3955 -0.2041|N -0.8168 1.8619 -0.0021|N 1.8616 -0.0554 -0.7408,3-1|C -0.4643 0.5291 -0.4851,4-1|C 0.8583 0.165 0.171,1-2,5-1,6-1|C -1.5959 -0.4122 -0.1351,0-1,2-2,6-1|H -0.3713 0.5428 -1.5764,6-1|H -1.6792 2.1704 -0.4504,4-1|H -0.1014 2.5294 -0.2898,4-1|H 1.8231 0.1243 -1.7375,5-1|H -1.9125 -2.2962 0.2552,0-1|H 3.0647 -1.3649 -0.2623,3-1',
  '2-amino-3-(hydroxyamino)propionic acid|C3H8N2O3|292936|3d|16|15|O -1.0947 1.6276 0.6838|O 3.1026 0.2107 -0.3095|O -1.9641 0.4246 -1.0324|N -1.1444 -1.8793 0.2184|N 1.7478 0.5028 0.1151,1-1|C -0.4019 -0.6518 0.5014,3-1|C 0.9945 -0.7252 -0.1288,4-1,5-1|C -1.2399 0.4905 -0.048,0-1,2-2,5-1|H -0.3284 -0.5427 1.5903,5-1|H 0.9095 -0.8729 -1.2129,6-1|H 1.535 -1.5868 0.2841,6-1|H -2.0298 -1.8693 0.724,3-1|H -0.626 -2.6824 0.5726,3-1|H 1.8828 0.6329 1.1171,4-1|H -1.6347 2.3638 0.3252,0-1|H 3.2629 0.9839 -0.8765,1-1',
  '2-amino-3-(hydroxycarbamoylamino)propionic acid|C4H9N3O4|23348744|3d|20|19|O 1.5767 1.797 -0.1814|O 3.5129 0.6171 -0.1022|O -2.0572 -1.3167 -0.3766|O -4.0346 0.5097 -0.5006|N -0.7023 0.1813 0.7608|N 2.2794 -1.7482 -0.3036|N -2.812 0.8092 0.1153,3-1|C 1.3961 -0.5845 -0.2676,5-1|C 0.4262 -0.7001 0.9092,4-1,7-1|C 2.2911 0.6396 -0.1711,0-1,1-2,7-1|C -1.8762 -0.2042 0.1177,2-2,4-1,6-1|H 0.859 -0.5343 -1.2221,7-1|H 0.9176 -0.4398 1.8537,8-1|H 0.0451 -1.7243 1.001,8-1|H -0.6369 1.1246 1.1309,4-1|H 2.8658 -1.7086 -1.1368,5-1|H 1.7237 -2.5984 -0.3908,5-1|H -2.6322 1.7794 0.3448,6-1|H 2.158 2.5852 -0.1237,0-1|H -4.5587 0.2491 0.2757,3-1',
  '2-amino-3-(methylamino)propionamide|C4H11N3O|20621049|3d|19|18|O -0.9121 1.2216 -1.0254|N 1.7598 0.384 0.4266|N -1.1646 -1.8394 -0.313|N -2.2331 0.8071 0.8076|C -0.4323 -0.741 0.3209,2-1|C 1.0196 -0.7251 -0.1708,1-1,4-1|C -1.1888 0.5291 -0.0486,0-2,3-1,4-1|C 3.1515 0.3638 0.0026,1-1|H -0.4505 -0.8767 1.4093,4-1|H 1.0439 -0.6311 -1.2644,5-1|H 1.4986 -1.6778 0.0904,5-1|H 1.7158 0.3154 1.443,1-1|H -2.0966 -1.9089 0.0948,2-1|H -0.6999 -2.723 -0.1071,2-1|H 3.2371 0.4653 -1.0842,7-1|H 3.6556 -0.5557 0.3175,7-1|H 3.6818 1.2083 0.4534,7-1|H -2.4579 0.2162 1.6016,3-1|H -2.82 1.6225 0.6661,3-1',
  '2-amino-3-(methylamino)propionic acid|C4H10N2O2|28558|3d|18|17|O -1.0446 1.6331 0.716|O -1.9053 0.5094 -1.0571|N 1.7514 0.3912 0.1727|N -1.223 -1.8597 0.1664|C -0.4429 -0.6697 0.4995,3-1|C 0.9656 -0.7871 -0.0848,2-1,4-1|C -1.2082 0.5218 -0.0511,0-1,1-2,4-1|C 3.1069 0.261 -0.3617,2-1|H -0.4019 -0.5857 1.5924,4-1|H 0.8935 -0.9433 -1.1696,5-1|H 1.4571 -1.672 0.3404,5-1|H 1.8027 0.5636 1.1763,2-1|H -2.125 -1.8229 0.6404,3-1|H -0.7506 -2.6901 0.5222,3-1|H 3.6427 -0.5715 0.1058,7-1|H 3.6659 1.1797 -0.1592,7-1|H 3.0913 0.116 -1.4467,7-1|H -1.5437 2.3989 0.36,0-1',
  '2-amino-3-[[amino-(hydroxyamino)methylene]amino]propionic acid|C4H10N4O3|10307886|3d|21|20|O -1.5815 1.8569 0.4172|O -2.6205 0.7109 -1.2396|O 2.7466 1.7246 0.2194|N -2.6938 -1.5062 0.431|N 0.7585 -0.105 0.2669|N 3.0293 0.395 -0.0080,2-1|N 2.3418 -1.6938 -0.5753|C -1.6266 -0.5222 0.6213,3-1|C -0.3025 -1.1095 0.138,4-1,7-1|C -2.0037 0.712 -0.182,0-1,1-2,7-1|C 1.9524 -0.4628 -0.089,4-2,5-1,6-1|H -1.5804 -0.2528 1.6824,7-1|H -0.3915 -1.4116 -0.9142,8-1|H -0.0598 -1.9961 0.7378,8-1|H -2.48 -2.3467 0.9672,3-1|H -2.7254 -1.8005 -0.5449,3-1|H 3.9466 0.175 -0.3802,5-1|H 3.3088 -1.8739 -0.8232,6-1|H 1.6882 -2.4576 -0.7047,6-1|H -1.8288 2.6526 -0.1003,0-1|H 3.5391 2.0167 0.7009,2-1',
  '2-amino-3-[hydroxy(nitroso)amino]propionic acid|C3H7N3O4|98513|3d|17|16|O -1.3942 -0.0047 1.3646|O 1.2125 -1.7133 0.643|O 2.4239 -0.7868 -1.0371|O -3.2292 -0.5762 -0.413|N -1.2515 0.0391 -0.0826,0-1|N 2.1147 1.6717 0.148|N -2.4063 0.3193 -0.6369,3-2,4-1|C 1.0895 0.6608 0.4036,5-1|C -0.2176 1.0487 -0.2987,4-1,7-1|C 1.6582 -0.6586 -0.0909,1-1,2-2,7-1|H 0.966 0.6031 1.4913,7-1|H -0.0305 1.143 -1.3781,8-1|H -0.5499 2.0347 0.058,8-1|H 2.9494 1.4613 0.6946,5-1|H 1.7871 2.5813 0.4712,5-1|H -1.1874 -0.9423 1.5209,0-1|H 1.5789 -2.5639 0.3196,1-1',
  '2-amino-3-aminooxy-propionic acid methyl ester|C4H10N2O3|416232|3d|19|18|O -1.7275 -0.4433 -0.5233|O 1.4864 -0.7724 0.6025|O 1.4723 0.766 -1.1131|N -0.582 2.1193 -0.01|N -2.8171 -1.3938 -0.3732,0-1|C -0.1471 0.9215 0.7068,3-1|C -1.2967 -0.0804 0.7846,0-1,5-1|C 1.0233 0.3297 -0.061,1-1,2-2,5-1|C 2.5884 -1.4467 -0.0131,1-1|H 0.1948 1.2044 1.7081,5-1|H -0.9772 -0.9819 1.3229,6-1|H -2.137 0.3628 1.3354,6-1|H 0.1622 2.816 0.0052,3-1|H -1.3735 2.54 0.4756,3-1|H 2.3015 -1.8149 -1.0027,8-1|H 2.8579 -2.3004 0.6143,8-1|H 3.4506 -0.7769 -0.0841,8-1|H -2.4678 -2.1682 -0.9355,4-1|H -3.5409 -0.9365 -0.9254,4-1',
  '2-amino-3-aminooxy-propionic acid|C3H8N2O3|416257|3d|16|15|O -1.7134 0.3787 -0.2086|O 0.9725 1.6146 -0.7361|O 1.8635 0.549 1.0621|N 1.2158 -1.8641 -0.171|N -2.99 0.2515 0.3811,0-1|C 0.4323 -0.6748 -0.5014,3-1|C -0.9565 -0.7809 0.1224,0-1,5-1|C 1.1758 0.526 0.0513,1-1,2-2,5-1|H 0.3661 -0.5804 -1.591,5-1|H -1.4701 -1.6732 -0.2593,6-1|H -0.8812 -0.8589 1.2158,6-1|H 1.3127 -1.9529 0.8398,3-1|H 2.1583 -1.7755 -0.5483,3-1|H 1.442 2.4054 -0.3946,1-1|H -3.0542 1.1113 0.9237,4-1|H -3.6029 0.3695 -0.424,4-1',
  '2-amino-3-ammonio-propionate|C3H8N2O2|25201556|3d|15|14|O -1.2013 0.2509 1.2734|O -1.5512 0.9398 -0.8759|N 1.9744 1.1799 -0.0352|N -0.1098 -1.9181 -0.1834|C 0.2554 -0.5251 -0.4491,3-1|C 1.5835 -0.228 0.2336,2-1,4-1|C -0.9509 0.3006 0.0367,0-1,1-2,4-1|H 0.3694 -0.3976 -1.5331,4-1|H 2.3943 -0.8556 -0.1502,5-1|H 1.5304 -0.3285 1.3225,5-1|H 1.2893 1.8466 0.3446,2-1|H 2.0617 1.3629 -1.0438,2-1|H 2.8829 1.3988 0.3948,2-1|H 0.6406 -2.5343 -0.4937,3-1|H -0.9277 -2.1696 -0.738,3-1',
  '2-amino-3-azido-2-methyl-propionic acid|C4H8N4O2|147479|3d|18|17|O -1.4234 -1.4643 1.049|O -1.9502 -1.2177 -1.1331|N -1.6531 1.5162 -0.8809|N 1.4377 -0.2073 0.3138|N 2.6422 -0.2071 0.0084,3-2|N 3.7498 -0.2141 -0.2643,4-2|C -0.8726 0.6549 0.0255,2-1|C 0.5848 0.6997 -0.4632,3-1,6-1|C -1.0461 1.1914 1.4514,6-1|C -1.4691 -0.7516 -0.1066,0-1,1-2,6-1|H 0.6337 0.402 -1.52,7-1|H 0.977 1.7233 -0.3912,7-1|H -2.0913 1.1371 1.7791,8-1|H -0.7263 2.2376 1.5244,8-1|H -0.4495 0.6216 2.1728,8-1|H -1.2942 2.4701 -0.8442,2-1|H -2.6197 1.5696 -0.56,2-1|H -1.8113 -2.359 0.9423,0-1',
  '2-amino-3-azido-propan-1-ol|C3H8N4O|20578389|3d|16|15|O 2.9732 1.0844 -0.0611|N 1.9299 -1.5384 0.1118|N -1.2464 0.3684 -0.3367|N -2.4488 0.2357 -0.049,2-2|N -3.5536 0.1222 0.211,3-2|C 1.0846 -0.4182 -0.3062,1-1|C -0.3645 -0.7193 0.096,2-1,5-1|C 1.6255 0.8653 0.3342,0-1,5-1|H 1.1568 -0.3263 -1.3969,5-1|H -0.6918 -1.6592 -0.3676,6-1|H -0.4376 -0.8431 1.1848,6-1|H 1.0388 1.7334 0.0168,7-1|H 1.5913 0.8072 1.4281,7-1|H 2.891 -1.3709 -0.1836,1-1|H 1.6287 -2.3906 -0.359,1-1|H 3.2666 1.9065 0.3675,0-1',
  '2-amino-3-azido-propionic acid|C3H6N4O2|55785|3d|15|14|O -1.3727 -1.648 -0.7432|O -2.158 -0.6655 1.1425|N -1.8058 1.8041 -0.0774|N 1.3065 -0.2351 -0.3286|N 2.4939 -0.1648 0.0323,3-2|N 3.5851 -0.1094 0.3596,4-2|C -0.9528 0.6899 -0.4951,2-1|C 0.4632 0.9095 0.0323,3-1,6-1|C -1.5594 -0.5807 0.0778,0-1,1-2,6-1|H -0.9663 0.6263 -1.5889,6-1|H 0.4543 1.0162 1.1254,7-1|H 0.8839 1.8302 -0.3921,7-1|H -1.4348 2.6756 -0.455,2-1|H -1.7733 1.9054 0.9369,2-1|H -1.768 -2.4664 -0.374,0-1',
  '2-amino-3-carbamoyloxy-propionic acid|C4H8N2O4|278640|3d|18|17|O -1.0063 -0.1673 0.3249|O 1.5365 -1.7542 0.5135|O 2.4478 -0.5786 -1.2043|O -2.7504 0.9964 -0.6256|N 2.1648 1.7182 0.3475|N -3.0433 -1.127 0.2064|C 1.2635 0.5927 0.5892,4-1|C -0.1349 0.932 0.081,0-1,6-1|C 1.8251 -0.6053 -0.1521,1-1,2-2,6-1|C -2.3029 -0.0069 -0.0804,0-1,3-2,5-1|H 1.2471 0.3703 1.6619,6-1|H -0.5186 1.8184 0.6014,7-1|H -0.1147 1.1338 -0.9979,7-1|H 2.2149 1.9218 -0.65,4-1|H 3.1095 1.4773 0.6446,4-1|H 1.8876 -2.5436 0.049,1-1|H -2.627 -1.9337 0.6593,5-1|H -4.0292 -1.1825 -0.0259,5-1',
  '2-amino-3-chloro-propanehydroxamic acid|C3H7ClN2O2|432628|3d|15|14|Cl 1.6989 -2.0111 0.0141|O -0.7389 0.3742 -1.3816|O -2.7352 -0.5474 0.187|N 1.0283 1.9567 0.2956|N -1.4717 -0.2529 0.7166,2-1|C 0.7984 0.5238 0.4845,3-1|C 1.9582 -0.2523 -0.1361,0-1,5-1|C -0.5379 0.2091 -0.1801,1-2,4-1,5-1|H 0.7518 0.3142 1.5597,5-1|H 2.0635 -0.0389 -1.2051,6-1|H 2.906 -0.0165 0.3585,6-1|H 1.9188 2.2192 0.7169,3-1|H 0.3132 2.486 0.7937,3-1|H -1.3809 -0.2764 1.7257,4-1|H -2.6402 -1.5033 0.0371,2-1',
  '2-amino-3-chloro-propionic acid|C3H6ClNO2|78|3d|13|12|Cl 2.3122 0.7983 0.1901|O -0.6445 1.6163 -0.6997|O -1.6385 0.3837 0.9225|N -0.6477 -1.9104 -0.2941|C 0.0801 -0.6503 -0.4687,3-1|C 1.3702 -0.7077 0.3447,0-1,4-1|C -0.8319 0.47 0.0051,1-1,2-2,4-1|H 0.2909 -0.5168 -1.5359,4-1|H 2.0138 -1.5281 0.0109,5-1|H 1.1661 -0.8425 1.4125,5-1|H -0.0647 -2.6872 -0.6038,3-1|H -1.4696 -1.9157 -0.8975,3-1|H -1.2289 2.3386 -0.3847,1-1',
  '2-amino-3-chloro-propionitrile|C3H5ClN2|11040643|3d|11|10|Cl 2.1468 0.972 0.1216|N -0.7476 -1.8442 -0.0581|N -1.6333 1.449 -0.1516|C -0.0806 -0.6133 0.3693,1-1|C 1.2626 -0.5039 -0.3569,0-1,3-1|C -0.9478 0.5404 0.0757,2-3,3-1|H 0.0941 -0.6703 1.4503,3-1|H 1.9093 -1.3563 -0.1239,4-1|H 1.1337 -0.4583 -1.4442,4-1|H -1.592 -1.9868 0.4954,1-1|H -0.1463 -2.6447 0.134,1-1',
  '2-amino-3-chloro-propionyl chloride|C3H5Cl2NO|17914650|3d|12|11|Cl 2.0416 -1.3848 -0.0113|Cl -1.7464 -1.2357 -0.8994|O -1.0871 -0.1116 1.4065|N -0.1471 2.0055 -0.3388|C 0.2225 0.5977 -0.4933,3-1|C 1.589 0.3341 0.1359,0-1,4-1|C -0.8724 -0.2053 0.2003,1-1,2-2,4-1|H 0.2596 0.3606 -1.5625,4-1|H 2.3707 0.9217 -0.3562,5-1|H 1.5987 0.5755 1.2042,5-1|H -1.0113 2.1899 -0.8474,3-1|H 0.5655 2.5945 -0.7683,3-1',
  '2-amino-3-cyano-3-hydroxy-propionamide|C4H7N3O2|22352973|3d|16|15|O 0.513 1.488 1.1236|O -1.88 -0.5722 1.0344|N -1.5654 1.4146 -0.8536|N -0.6821 -2.006 -0.2995|N 2.6743 -0.8452 -0.0548|C -0.5392 0.3733 -0.761,2-1|C 0.7589 0.9555 -0.1769,0-1,5-1|C -1.1086 -0.7562 0.0951,1-2,3-1,5-1|C 1.8292 -0.0518 -0.1074,4-3,6-1|H -0.348 -0.0081 -1.7722,5-1|H 1.0952 1.7876 -0.8079,6-1|H -2.3831 1.0456 -1.338,2-1|H -1.2204 2.1841 -1.4263,2-1|H 1.3314 1.9181 1.4258,0-1|H -0.0487 -2.1461 -1.08,3-1|H -0.9929 -2.8397 0.1881,3-1',
  '2-amino-3-cyano-3-hydroxy-propionic acid|C4H6N2O3|22353032|3d|15|14|O -0.5278 1.5047 -1.1259|O 0.6058 -1.9891 0.2921|O 1.8544 -0.6347 -1.0283|N 1.6088 1.4069 0.8273|N -2.6541 -0.8277 0.0706|C 0.565 0.383 0.7474,3-1|C -0.736 0.9704 0.1785,0-1,5-1|C 1.0918 -0.7784 -0.0792,1-1,2-2,5-1|C -1.8079 -0.0351 0.1175,4-3,6-1|H 0.3905 0.0099 1.7649,5-1|H -1.0625 1.7999 0.818,6-1|H 2.4236 1.0275 1.3085,3-1|H 1.2802 2.1859 1.3969,3-1|H -1.3513 1.9429 -1.4016,0-1|H 0.9481 -2.7112 -0.2767,1-1',
  '2-amino-3-cyano-3-imino-propionamide|C4H6N4O|22353042|3d|15|14|O -2.0763 -0.5623 0.9108|N -0.7194 -0.9481 -1.6307|N -2.095 1.5953 0.1232|N 0.8851 -1.4031 0.8793|N 3.0668 0.9347 0.0219|C -0.3678 0.0955 -0.6703,1-1|C -1.5878 0.3169 0.2039,0-2,2-1,5-1|C 0.8275 -0.3759 0.1023,3-2,5-1|C 2.067 0.3471 0.0596,4-3,7-1|H -0.1103 1.0103 -1.2155,5-1|H 0.0596 -1.099 -2.2714,1-1|H -1.4967 -0.6312 -2.2098,1-1|H -1.6838 2.3129 -0.4648,2-1|H -2.9119 1.8646 0.6615,2-1|H 1.8078 -1.5213 1.3109,3-1',
  '2-amino-3-cyano-3-imino-propionic acid|C4H5N3O2|22352978|3d|14|13|O 1.192 -1.6704 -0.2166|O 2.7593 -0.1093 0.2843|N 0.8262 1.8443 0.2291|N -0.8404 0.282 -1.6391|N -3.0653 -0.4396 0.7585|C 0.4079 0.4704 0.4931,2-1|C -0.8051 0.2048 -0.3515,3-2,5-1|C 1.5824 -0.4303 0.1806,0-1,1-2,5-1|C -2.057 -0.1519 0.2616,4-3,6-1|H 0.1631 0.3489 1.5537,5-1|H 1.619 2.0807 0.8252,2-1|H 0.0795 2.4859 0.4953,2-1|H -1.7706 0.0658 -2.013,3-1|H 1.9591 -2.251 -0.4082,0-1',
  '2-amino-3-cyano-propionic acid|C4H6N2O2|13538|3d|14|13|O -0.4861 -1.7025 0.7106|O -1.7751 -0.8401 -0.9431|N -1.6023 1.6246 0.2913|N 2.7717 -0.4747 -0.0373|C -0.4999 0.6782 0.4789,2-1|C 0.7186 1.1468 -0.3225,4-1|C -0.993 -0.6721 -0.0157,0-1,1-2,4-1|C 1.8661 0.2398 -0.1623,3-3,5-1|H -0.2782 0.6074 1.5498,4-1|H 1.0126 2.1534 -8.0E-4,5-1|H 0.4724 1.212 -1.3903,5-1|H -1.7951 1.7398 -0.7035,2-1|H -1.3192 2.5449 0.6268,2-1|H -0.8164 -2.5701 0.3938,0-1',
  '2-amino-3-cyanoimino-propionic acid|C4H5N3O2|17812382|3d|14|13|O -1.4305 -1.7157 -0.0427|O -3.1087 -0.1983 -0.1621|N -1.2427 1.8343 -0.2632|N 1.5457 0.1418 0.64|N 3.7544 -0.3273 -0.4358|C -0.8551 0.567 0.3472,2-1|C 0.5331 0.2572 -0.1562,3-2,5-1|C -1.9239 -0.4495 0.0136,0-1,1-2,5-1|C 2.7276 -0.1095 0.0592,3-1,4-3|H -0.8267 0.6717 1.4375,5-1|H 0.645 0.1346 -1.2517,6-1|H -0.5866 2.5639 0.0152,2-1|H -2.1497 2.1261 0.1003,2-1|H -2.131 -2.3718 -0.2455,0-1',
  '2-amino-3-ethyl-isourea|C3H9N3O|18992171|3d|16|15|O 1.0266 -0.8129 -0.2989|N -0.7594 0.6326 0.0499|N 1.5334 1.3549 -0.0046|N 2.3585 -0.95 0.2727,0-1|C -1.6142 -0.5418 -0.0676,1-1|C -3.0582 -0.1234 0.1191,4-1|C 0.5133 0.4405 -0.0706,0-1,1-2,2-1|H -1.503 -1.0035 -1.0557,4-1|H -1.3593 -1.2852 0.697,4-1|H -3.2095 0.3323 1.1033,5-1|H -3.3535 0.6117 -0.637,5-1|H -3.7228 -0.9885 0.0352,5-1|H 1.3446 2.3379 0.1597,2-1|H 2.502 1.0842 -0.1333,2-1|H 2.223 -1.7681 0.8647,3-1|H 2.8794 -1.266 -0.5441,3-1',
  '2-amino-3-formyloxy-propionic acid|C4H7NO4|20371839|3d|16|15|O -1.377 -0.3035 0.5971|O 1.093 -1.7075 0.2601|O 2.6782 -0.4195 -0.7356|O -3.1904 0.2144 -0.7459|N 1.5286 1.872 0.1401|C 0.8399 0.6314 0.4921,4-1|C -0.5652 0.6332 -0.1035,0-1,5-1|C 1.6569 -0.5161 -0.0701,1-1,2-2,5-1|C -2.6639 -0.4043 0.1657,0-1,3-2|H 0.8151 0.5295 1.5831,5-1|H -1.0238 1.6238 0.0105,6-1|H -0.5429 0.3768 -1.1705,6-1|H 2.4436 1.8944 0.5892,4-1|H 1.0125 2.6682 0.5128,4-1|H 1.6036 -2.465 -0.0974,1-1|H -3.181 -1.1552 0.7828,8-1',
  '2-amino-3-guanidino-propionic acid|C4H10N4O2|433644|3d|20|19|O 1.6069 1.7658 0.5056|O 2.4426 0.5599 -1.2223|N 2.1758 -1.7302 0.3255|N -1.0145 0.2021 0.3505|N -3.1447 1.0896 0.1646|N -2.8304 -1.02 -0.6391|C 1.2851 -0.5991 0.5912,2-1|C -0.1228 -0.9366 0.106,3-1,6-1|C 1.8476 0.6012 -0.153,0-1,1-2,6-1|C -2.2456 0.0674 -0.029,3-2,4-1,5-1|H 1.2928 -0.3905 1.6668,6-1|H -0.4883 -1.8225 0.641,7-1|H -0.0999 -1.1613 -0.9689,7-1|H 3.1264 -1.4976 0.6101,2-1|H 2.2096 -1.9245 -0.6746,2-1|H 1.9661 2.5399 0.0217,0-1|H -2.8624 1.959 0.604,4-1|H -4.1132 1.0059 -0.124,4-1|H -3.8124 -1.0109 -0.893,5-1|H -2.3113 -1.8635 -0.8552,5-1',
  '2-amino-3-guanidinooxy-propionic acid|C4H10N4O3|10197834|3d|21|20|O 0.5656 -0.2345 0.2449|O -1.647 1.7784 0.5133|O -2.7879 0.8161 -1.2001|N -2.8912 -1.5219 0.3119|N 1.746 -0.7917 -0.2656,0-1|N 4.0179 -0.2984 -0.479|N 2.6903 1.2528 0.5485|C -1.7981 -0.5805 0.5494,3-1|C -0.4934 -1.1555 0.0051,0-1,7-1|C -2.1501 0.7119 -0.162,1-1,2-2,7-1|C 2.7479 0.0233 -0.0664,4-2,5-1,6-1|H -1.7209 -0.384 1.6246,7-1|H -0.2619 -2.1062 0.5016,8-1|H -0.5672 -1.3324 -1.076,8-1|H -2.9965 -1.6953 -0.687,3-1|H -3.7714 -1.1211 0.6334,3-1|H -1.8597 2.6261 0.068,1-1|H 4.2098 -1.1765 -0.9487,5-1|H 4.7993 0.33 -0.3274,5-1|H 3.5184 1.8265 0.664,6-1|H 1.8143 1.6203 0.9039,6-1',
  '2-amino-3-hydrazino-succinic acid|C4H9N3O4|18347850|3d|20|19|O -2.358 1.1537 -0.4647|O 2.3837 -0.4837 0.6659|O -1.422 0.7016 1.5493|O 1.5465 1.6284 0.6992|N -0.5015 -1.7027 0.4708|N 0.4833 1.1104 -1.8335|N -0.1886 -2.833 -0.3371,4-1|C -0.6787 -0.5482 -0.4178,4-1|C 0.6786 -0.0074 -0.9046,5-1,7-1|C -1.502 0.4797 0.3479,0-1,2-2,7-1|C 1.5588 0.5013 0.2247,1-1,3-2,8-1|H -1.293 -0.8521 -1.2792,7-1|H 1.2331 -0.7746 -1.4578,8-1|H -1.3858 -1.8987 0.9409,4-1|H -0.0922 0.8055 -2.6177,5-1|H 1.3809 1.386 -2.2308,5-1|H 0.7835 -2.778 -0.6383,6-1|H -0.2473 -3.6736 0.2368,6-1|H -2.8844 1.8176 0.0297,0-1|H 2.9585 -0.1778 1.3995,1-1',
  '2-amino-3-hydroperoxy-but-3-enoic acid|C4H7NO4|20693306|3d|16|15|O -1.3095 0.0513 1.0298|O 1.1906 1.3776 -1.055|O 2.2664 0.4009 0.6876|O -1.8178 1.3886 0.8291,0-1|N 0.8057 -1.8686 0.5227|C 0.4373 -0.7979 -0.4093,4-1|C -1.0105 -0.4093 -0.2435,0-1,5-1|C 1.4056 0.3565 -0.182,1-1,2-2,5-1|C -1.9678 -0.4992 -1.1795,6-2|H 0.6206 -1.1676 -1.4259,5-1|H 1.7757 -2.1401 0.3626,4-1|H 0.2512 -2.7 0.3188,4-1|H -2.9936 -0.2152 -0.9705,8-1|H -1.7406 -0.8682 -2.1739,8-1|H 1.8055 2.126 -0.8997,1-1|H -1.007 1.8499 1.1052,3-1',
  '2-amino-3-hydroperoxy-propan-1-ol|C3H9NO3|21023913|3d|16|15|O -1.7751 -0.1446 -0.3419|O 2.1612 1.3792 -0.1535|O -2.8225 0.7074 0.1942,0-1|N 0.4386 -1.8697 0.1063|C 0.6179 -0.4714 -0.2889,3-1|C -0.5662 0.3606 0.2136,0-1,4-1|C 1.9461 0.0385 0.2702,1-1,4-1|H 0.6338 -0.4199 -1.3847,4-1|H -0.6304 0.3242 1.3084,5-1|H -0.454 1.4072 -0.0918,5-1|H 2.7817 -0.5695 -0.0941,6-1|H 1.9521 0.018 1.366,6-1|H 1.1899 -2.4362 -0.2855,3-1|H -0.4293 -2.2282 -0.2902,3-1|H 3.0125 1.6634 0.2206,1-1|H -3.1044 0.0917 0.8922,2-1',
  '2-amino-3-hydroxy-2-methyl-propionic acid|C4H9NO3|94309|3d|17|16|O 1.6893 -1.4661 0.1167|O -1.5628 -0.4245 1.1898|O -1.5354 -0.7534 -1.0453|N 0.7085 0.6643 -1.4342|C 0.2891 0.5305 -0.0302,3-1|C 1.3977 -0.2159 0.7307,0-1,4-1|C 0.0296 1.9377 0.5175,4-1|C -1.016 -0.2726 -0.0449,1-1,2-2,4-1|H 2.3239 0.3693 0.7653,5-1|H 1.0953 -0.4192 1.7634,5-1|H -0.7904 2.4338 -0.0152,6-1|H 0.9207 2.5709 0.4367,6-1|H -0.2501 1.8996 1.5766,6-1|H 1.5836 1.1855 -1.4841,3-1|H 0.0241 1.2166 -1.9505,3-1|H 1.9436 -1.2843 -0.8042,0-1|H -2.3933 -0.9457 1.16,1-1',
  '2-amino-3-hydroxy-2-methyl-propionitrile|C4H8N2O|14405752|3d|15|14|O 1.5184 1.4982 0.0607|N -0.1267 -1.6955 -0.8174|N -2.0902 0.9703 0.0091|C 0.1069 -0.4912 -0.0114,1-1|C 1.2555 0.2998 -0.663,0-1,3-1|C 0.4607 -0.9079 1.4231,3-1|C -1.1246 0.3263 -0.0011,2-3,3-1|H 1.0035 0.5943 -1.6889,4-1|H 2.1823 -0.2847 -0.7045,4-1|H -0.3243 -1.5388 1.8589,5-1|H 1.3985 -1.4747 1.4551,5-1|H 0.5695 -0.0403 2.0842,5-1|H 0.707 -2.2827 -0.8103,1-1|H -0.2801 -1.4401 -1.7927,1-1|H 1.953 1.2507 0.8941,0-1',
  '2-amino-3-hydroxy-2-methylol-propionaldehyde|C4H9NO3|446459|3d|17|16|O -1.9167 -0.0161 -1.0122|O -0.5019 -1.8793 0.5575|O 1.8776 -0.6133 -0.9584|N 0.7385 1.5898 1.0017|C 0.0898 0.4803 0.2924,3-1|C -1.2903 0.9583 -0.1869,0-1,4-1|C 0.0254 -0.7402 1.2257,1-1,4-1|C 0.9776 0.2206 -0.9198,2-2,4-1|H -1.9567 1.1734 0.6564,5-1|H -1.2078 1.8741 -0.7841,5-1|H 1.023 -1.0099 1.5924,6-1|H -0.6104 -0.5314 2.0939,6-1|H 1.6399 1.2879 1.3708,3-1|H 0.1793 1.8523 1.813,3-1|H 0.8172 0.8913 -1.7833,7-1|H -2.0666 -0.8086 -0.4697,0-1|H -0.5192 -2.6067 1.2027,1-1',
  '2-amino-3-hydroxy-2-methylol-propionic acid|C4H9NO4|439893|3d|18|17|O 2.1926 0.8051 -0.6845|O -2.2274 0.7571 -0.5776|O 0.0261 -1.2746 -1.4067|O 0.0124 -2.0585 0.7118|N -0.6024 0.4025 1.704|C 0.0112 0.371 0.3629,4-1|C 1.4496 0.8958 0.524,0-1,5-1|C -0.8793 1.2072 -0.5752,1-1,5-1|C 0.0172 -1.1055 -0.0587,2-1,3-2,5-1|H 1.4599 1.9412 0.8539,6-1|H 1.998 0.308 1.2695,6-1|H -0.8799 2.2572 -0.2589,7-1|H -0.5121 1.1759 -1.6068,7-1|H -0.0787 -0.1919 2.3455,4-1|H -1.5495 0.0279 1.663,4-1|H 1.7682 1.3895 -1.335,0-1|H -2.7214 1.3363 -1.1825,1-1|H 0.0287 -2.2234 -1.656,2-1',
  '2-amino-3-hydroxy-N-methyl-propionamide|C4H10N2O2|12658399|3d|18|17|O 1.9766 1.4502 0.4943|O -0.4976 0.7382 -1.2293|N 0.7633 -1.9617 -0.2193|N -1.6151 -0.1714 0.5878|C 0.7549 -0.614 0.3464,2-1|C 2.0311 0.1313 -0.0392,0-1,4-1|C -0.4966 0.068 -0.1987,1-2,3-1,4-1|C -2.9165 0.3593 0.258,3-1|H 0.6868 -0.6628 1.44,4-1|H 2.1429 0.2092 -1.1264,5-1|H 2.9152 -0.3698 0.3695,5-1|H -0.0409 -2.4835 0.1279,2-1|H 1.5881 -2.4639 0.1068,2-1|H -1.5385 -0.776 1.4003,3-1|H -3.5051 0.4323 1.1754,7-1|H -3.4027 -0.3275 -0.4395,7-1|H -2.8204 1.3446 -0.2054,7-1|H 2.8017 1.8956 0.2369,0-1',
  '2-amino-3-hydroxy-butanehydroxamic acid|C4H10N2O3|4339841|3d|19|18|O 1.1697 1.729 0.1252|O -1.1563 -0.362 1.3722|O -3.0652 0.5355 -0.3115|N 0.7419 -1.9424 -0.2071|N -1.7775 0.2288 -0.7712,2-1|C 0.4896 -0.5158 -0.4007,3-1|C 1.5443 0.3597 0.2964,0-1,5-1|C 2.9457 0.1866 -0.2828,6-1|C -0.8921 -0.2192 0.1795,1-2,4-1,5-1|H 0.4823 -0.301 -1.4762,5-1|H 1.5666 0.1677 1.3753,6-1|H 2.9515 0.3763 -1.3618,7-1|H 3.34 -0.817 -0.1006,7-1|H 3.6335 0.9116 0.1662,7-1|H 0.8616 -2.1407 0.7859,3-1|H 1.6215 -2.201 -0.6516,3-1|H 1.1556 1.9185 -0.8287,0-1|H -1.5606 0.4812 -1.7285,4-1|H -3.5221 -0.2994 -0.5105,2-1',
  '2-amino-3-hydroxy-butyraldehyde|C4H9NO2|18344509|3d|16|15|O -1.8452 0.8914 -0.631|O 2.1021 0.7381 0.5119|N 0.9174 -1.5698 -0.2892|C -1.1907 -0.2799 -0.1428,0-1|C 0.2519 -0.328 -0.6705,2-1,3-1|C -1.3128 -0.2896 1.3774,3-1|C 1.0772 0.8378 -0.1557,1-2,4-1|H -1.742 -1.1386 -0.5459,3-1|H 0.2433 -0.2386 -1.7634,4-1|H -0.8623 0.6053 1.8199,5-1|H -2.3681 -0.2794 1.6729,5-1|H -0.846 -1.1751 1.8182,5-1|H 1.8317 -1.6206 -0.7373,2-1|H 0.3851 -2.3651 -0.6399,2-1|H 0.7032 1.8368 -0.4414,6-1|H -2.7693 0.8606 -0.3298,0-1',
  '2-amino-3-hydroxy-butyramide|C4H10N2O2|5080758|3d|18|17|O 1.5278 1.4543 -0.2208|O -1.5955 -0.4338 1.0734|N -0.1652 -1.8105 -0.8132|N -1.6035 1.417 -0.2851|C -0.0211 -0.3539 -0.7751,2-1|C 1.3687 0.0372 -0.2451,0-1,4-1|C 1.6354 -0.4871 1.1607,5-1|C -1.1467 0.1767 0.1053,1-2,3-1,4-1|H -0.148 0.0466 -1.7882,4-1|H 2.138 -0.3551 -0.9206,5-1|H 1.5645 -1.5768 1.2197,6-1|H 2.6453 -0.2002 1.4764,6-1|H 0.9564 -0.0458 1.8977,6-1|H 0.5715 -2.2109 -1.3931,2-1|H -1.0457 -2.0549 -1.2652,2-1|H 0.8876 1.8212 0.4121,0-1|H -1.2156 1.9156 -1.0795,3-1|H -2.3499 1.8804 0.2224,3-1',
  '2-amino-3-hydroxy-butyric acid|C4H9NO3|205|3d|17|16|O -1.7106 -1.1847 0.3581|O 0.9758 -1.6811 0.131|O 2.0214 0.1505 -0.7007|N 0.4053 1.8669 0.5743|C -1.3544 0.188 0.2043,0-1|C 0.0664 0.4488 0.7285,3-1,4-1|C -1.5255 0.5514 -1.2654,4-1|C 1.1216 -0.3398 -0.03,1-1,2-2,5-1|H 0.1453 0.1699 1.7857,5-1|H -2.0741 0.7709 0.7921,4-1|H -1.3273 1.6097 -1.4579,6-1|H -2.5518 0.3376 -1.5856,6-1|H -0.8762 -0.0531 -1.9078,6-1|H 1.3076 2.0515 1.0115,3-1|H -0.2745 2.4357 1.0777,3-1|H -1.607 -1.4093 1.2985,0-1|H 1.6641 -2.1843 -0.354,1-1',
  '2-amino-3-hydroxy-butyronitrile|C4H8N2O|13217239|3d|15|14|O -1.4686 1.133 -0.8108|N 0.5157 -1.9256 -0.0844|N 2.0848 1.0828 0.3559|C -1.1866 -0.1181 -0.1799,0-1|C 0.2415 -0.5673 -0.5522,1-1,3-1|C -1.4587 0.039 1.3134,3-1|C 1.2718 0.3563 -0.042,2-3,4-1|H -1.9054 -0.8375 -0.5904,3-1|H 0.316 -0.5653 -1.6474,4-1|H -0.8342 0.8203 1.7594,5-1|H -2.4975 0.348 1.4751,5-1|H -1.2915 -0.897 1.8543,5-1|H 1.4041 -2.2487 -0.4664,1-1|H -0.195 -2.5616 -0.4442,1-1|H -0.9124 1.815 -0.3978,0-1',
  '2-amino-3-hydroxy-peroxypropionic acid|C3H7NO4|21908889|3d|15|14|O -1.4369 -1.8999 0.0036|O 1.1129 -0.8017 0.3098|O 1.1926 1.394 -0.3944|O 2.5221 -0.7275 -0.0397,1-1|N -1.4117 1.7711 0.1764|C -0.9024 0.4165 0.389,4-1|C -1.6545 -0.5817 -0.4872,0-1,5-1|C 0.578 0.4292 0.0426,1-1,2-2,5-1|H -0.997 0.1626 1.4512,5-1|H -1.3231 -0.5386 -1.5307,6-1|H -2.7342 -0.3991 -0.4532,6-1|H -0.9511 2.4145 0.8193,4-1|H -2.404 1.8033 0.4074,4-1|H -1.9316 -2.5049 -0.5752,0-1|H 2.8433 -0.5913 0.8682,3-1',
  '2-amino-3-hydroxy-propanehydroxamic acid|C3H8N2O3|101173|3d|16|15|O 1.6512 -1.7814 -0.0032|O -0.7382 0.4187 -1.3678|O -2.7582 -0.4766 0.1822|N 1.1082 1.8583 0.322|N -1.4788 -0.2591 0.7107,2-1|C 0.8191 0.4356 0.4887,3-1|C 1.9291 -0.3931 -0.1565,0-1,5-1|C -0.5324 0.1976 -0.1761,1-2,4-1,5-1|H 0.7546 0.2006 1.5571,5-1|H 2.9022 -0.1864 0.3019,6-1|H 2.0099 -0.1941 -1.2308,6-1|H 1.2351 2.074 -0.6667,3-1|H 1.9977 2.0788 0.769,3-1|H -1.3179 -0.5652 1.6634,4-1|H 1.5949 -1.9641 0.9502,0-1|H -3.1844 0.3668 0.4109,2-1',
  '2-amino-3-hydroxy-propionaldehyde|C3H7NO2|17967377|3d|13|12|O 2.2203 0.6572 0.1264|O -2.0245 0.722 -0.2446|N -0.6974 -1.5574 0.0249|C 0.0606 -0.3644 0.3853,2-1|C 1.3179 -0.267 -0.4728,0-1,3-1|C -0.8768 0.8096 0.1808,1-2,3-1|H 0.3189 -0.3927 1.4498,3-1|H 1.0904 0.0775 -1.4875,4-1|H 1.834 -1.2314 -0.5323,4-1|H -1.4906 -1.6651 0.6566,2-1|H -0.1183 -2.3858 0.1575,2-1|H -0.4607 1.7938 0.4589,5-1|H 3.008 0.6957 -0.4424,0-1',
  '2-amino-3-hydroxy-propionamide|C3H8N2O2|346743|3d|15|14|O -1.8943 -1.0644 0.4407|O 0.8028 -1.0514 -1.0589|N 0.1142 1.9478 -0.2888|N 1.9186 -0.3515 0.8211|C -0.2224 0.6655 0.3249,2-1|C -1.5829 0.1822 -0.1722,0-1,4-1|C 0.864 -0.3283 -0.0669,1-2,3-1,4-1|H -0.2449 0.7631 1.4169,4-1|H -2.3763 0.8941 0.0807,5-1|H -1.5964 0.0333 -1.2574,5-1|H 0.9829 2.3005 0.1115,2-1|H -0.6028 2.6352 -0.0595,2-1|H 2.7053 -0.9762 0.6791,3-1|H 1.9584 0.2524 1.6359,3-1|H -1.9171 -0.9204 1.4022,0-1',
  '2-amino-3-hydroxy-propionic acid formyl ester|C4H7NO4|21611871|3d|16|15|O 1.6775 1.9715 -0.047|O -0.7958 0.7047 0.3569|O -0.7502 -1.5103 -0.3268|O -2.9174 -0.0503 -0.2407|N 1.8882 -1.6939 0.1527|C 1.2892 -0.3807 0.3868,4-1|C 1.9445 0.6562 -0.5232,0-1,5-1|C -0.1981 -0.4975 0.0836,1-1,2-2,5-1|C -2.1379 0.8005 0.1578,1-1,3-2|H 1.4015 -0.1145 1.444,5-1|H 3.0337 0.5362 -0.5317,6-1|H 1.5779 0.5803 -1.5533,6-1|H 1.494 -2.3706 0.8055,4-1|H 2.8867 -1.6558 0.3549,4-1|H 2.1155 2.5898 -0.6565,0-1|H -2.4453 1.8241 0.4244,8-1',
  '2-amino-3-hydroxy-propionic acid methyl ester|C4H9NO3|416960|3d|17|16|O 1.3932 -0.5341 0.5152|O -1.6001 -1.2175 -0.9942|O 0.8339 1.2519 -0.8292|N -1.6538 1.3722 0.2031|C -0.7999 0.3019 0.7159,3-1|C -1.431 -1.0544 0.4103,1-1,4-1|C 0.5504 0.427 0.0299,0-1,2-2,4-1|C 2.7074 -0.547 -0.051,0-1|H -0.6616 0.4352 1.7941,4-1|H -0.8031 -1.8772 0.7666,5-1|H -2.4115 -1.1541 0.8889,5-1|H -1.2696 2.2763 0.4755,3-1|H -2.574 1.3131 0.6376,3-1|H -2.1566 -0.4837 -1.3065,1-1|H 2.6539 -0.7375 -1.1271,7-1|H 3.2728 -1.3551 0.4207,7-1|H 3.2156 0.401 0.1497,7-1',
  '2-amino-3-hydroxy-propionic acid|C3H7NO3|617|3d|14|13|O 1.9164 1.0306 -0.2064|O -0.9147 1.473 0.6928|O -1.6876 0.0439 -0.8956|N -0.1783 -1.9614 0.3145|C 0.2499 -0.5719 0.4674,3-1|C 1.5043 -0.3229 -0.3653,0-1,4-1|C -0.89 0.3087 -0.0075,1-1,2-2,4-1|H 0.4351 -0.3707 1.5285,4-1|H 2.3293 -0.9735 -0.0556,5-1|H 1.3198 -0.4858 -1.4328,5-1|H -0.3831 -2.1614 -0.6638,3-1|H -1.0421 -2.1182 0.8321,3-1|H 2.1022 1.1706 0.7378,0-1|H -1.6432 2.0607 0.3991,1-1',
  '2-amino-3-hydroxy-propionitrile|C3H6N2O|14656672|3d|12|11|O 1.7066 1.2191 0.1301|N -0.2089 -1.9251 -0.0756|N -1.9305 1.0273 -0.1459|C 0.1032 -0.5669 0.364,1-1|C 1.3648 -0.0777 -0.3497,0-1,3-1|C -1.0352 0.3234 0.0771,2-3,3-1|H 0.2805 -0.5713 1.4457,3-1|H 2.2094 -0.7467 -0.1504,4-1|H 1.2179 -0.0116 -1.4342,4-1|H -0.3826 -1.9416 -1.0799,1-1|H -1.0621 -2.2524 0.3755,1-1|H 2.5124 1.4932 -0.3402,0-1',
  '2-amino-3-hydroxy-propionohydrazide|C3H9N3O2|6453265|3d|17|16|O -1.9092 1.4853 -0.4993|O 0.5137 0.7127 1.2356|N -0.8061 -1.9774 0.1981|N 1.6111 -0.1869 -0.6016|N 2.8244 0.3691 -0.2508,3-1|C -0.7524 -0.6214 -0.3448,2-1|C -1.9899 0.1779 0.0575,0-1,5-1|C 0.5084 0.0406 0.2053,1-2,3-1,5-1|H -0.6883 -0.6628 -1.4386,5-1|H -2.9061 -0.2958 -0.3118,6-1|H -2.0786 0.2823 1.1443,6-1|H -0.8521 -1.9467 1.2158,2-1|H 0.0462 -2.4818 -0.0417,2-1|H 1.5687 -0.7516 -1.444,3-1|H -1.8682 1.3901 -1.4661,0-1|H 3.1322 0.9312 -1.0433,4-1|H 3.4906 -0.3985 -0.1749,4-1',
  '2-amino-3-hydroxy-succinaldehyde|C4H7NO3|16036875|3d|15|14|O 0.7025 0.8166 -1.2861|O -2.1127 -1.2561 -0.4856|O 2.4923 -0.8326 -0.0943|N -1.7117 1.3232 0.2403|C -0.6972 0.363 0.6716,3-1|C 0.6793 0.7652 0.1288,0-1,4-1|C -1.1179 -1.0155 0.1917,1-2,4-1|C 1.7655 -0.1639 0.6336,2-2,5-1|H -0.6817 0.325 1.7667,4-1|H 0.9421 1.7661 0.4913,5-1|H -1.7043 1.3966 -0.7769,3-1|H -1.4691 2.2512 0.586,3-1|H -0.4641 -1.8438 0.5161,6-1|H 1.883 -0.2008 1.7306,7-1|H 0.4661 -0.0624 -1.6269,0-1',
  '2-amino-3-hydroxy-succinonitrile|C4H5N3O|22352992|3d|13|12|O 0.377 -1.1889 1.3085|N -1.8086 -1.3442 -0.5022|N -1.5 1.927 0.4647|N 2.581 0.8173 -0.3191|C -0.7516 -0.3426 -0.6485,1-1|C 0.5756 -0.8706 -0.0704,0-1,4-1|C -1.1697 0.9274 -0.0235,2-3,4-1|C 1.6962 0.0746 -0.2095,3-3,5-1|H -0.6093 -0.1586 -1.7214,4-1|H 0.8397 -1.806 -0.5797,5-1|H -1.5168 -2.2167 -0.9412,1-1|H -2.6421 -1.0401 -1.0046,1-1|H 1.193 -1.6057 1.6349,0-1',
  '2-amino-3-imino-propionic acid|C3H6N2O2|19843614|3d|13|12|O 2.1226 0.3243 0.519|O 1.1121 -1.4512 -0.4633|N -0.0985 1.7297 -0.4559|N -2.4728 -0.4983 0.4355|C -0.2378 0.4535 0.2403,2-1|C 1.0355 -0.3379 0.0401,0-1,1-2,4-1|C -1.4611 -0.2201 -0.3157,3-2,4-1|H -0.3762 0.6143 1.3155,4-1|H -1.4777 -0.4736 -1.3894,6-1|H 0.6917 2.2448 -0.0685,2-1|H -0.9196 2.3077 -0.2777,2-1|H 2.9471 -0.1939 0.4008,0-1|H -3.2002 -0.952 -0.1283,3-1',
  '2-amino-3-imino-succinamide|C4H8N4O2|22353047|3d|18|17|O -2.2998 -0.4517 0.9597|O 2.9134 -0.2695 -0.2928|N -0.8895 -1.2952 -1.4392|N -2.2833 1.5279 -0.2055|N 0.6205 -1.3043 1.1548|N 1.7526 1.6916 0.1786|C -0.5516 -0.0971 -0.6733,2-1|C 0.6292 -0.4268 0.2062,4-2,6-1|C -1.7889 0.2831 0.117,0-2,3-1,6-1|C 1.8975 0.342 -0.0055,1-2,5-1,7-1|H -0.2786 0.6982 -1.3747,6-1|H -0.0968 -1.5621 -2.0225,2-1|H -1.6501 -1.0844 -2.085,2-1|H -1.8523 2.1259 -0.9029,3-1|H -3.1098 1.8937 0.2556,3-1|H 1.5325 -1.3437 1.6223,4-1|H 0.8659 2.1151 0.4333,5-1|H 2.5413 2.3206 0.0702,5-1',
  '2-amino-3-keto-2-methyl-propionic acid|C4H7NO3|21219870|3d|15|14|O -1.0699 -1.3101 -0.8393|O -1.916 -0.023 0.8186|O 1.5732 -1.4418 0.4793|N 0.243 1.5944 0.913|C 0.2803 0.5336 -0.0972,3-1|C 0.3451 1.1712 -1.4851,4-1|C -1.0065 -0.2715 0.0362,0-1,1-2,4-1|C 1.5508 -0.2528 0.1745,2-2,4-1|H -0.557 1.7549 -1.7032,5-1|H 0.4381 0.4067 -2.2656,5-1|H 1.2124 1.8347 -1.5863,5-1|H 1.062 2.1953 0.8281,3-1|H 0.272 1.1914 1.849,3-1|H 2.4959 0.3117 0.078,7-1|H -1.9084 -1.8114 -0.7508,0-1',
  '2-amino-3-keto-3-methoxy-propionic acid|C4H7NO4|19098769|3d|16|15|O 1.4743 0.6972 -0.5033|O -2.7002 0.4266 -0.3181|O 1.4822 -1.2878 0.6694|O -1.0259 1.4975 0.7713|N -1.0611 -1.8184 -0.0236|C -0.5269 -0.5349 -0.482,4-1|C 0.9106 -0.4475 -0.0135,0-1,2-2,5-1|C -1.4047 0.5682 0.0702,1-1,3-2,5-1|C 2.8515 0.899 -0.1704,0-1|H -0.5363 -0.4952 -1.5766,5-1|H -0.5178 -2.5785 -0.4322,4-1|H -2.0108 -1.936 -0.3759,4-1|H 3.1755 1.8412 -0.6205,8-1|H 3.4623 0.0872 -0.5767,8-1|H 2.9722 0.9684 0.9149,8-1|H -3.2675 1.1453 0.034,1-1',
  '2-amino-3-keto-butyramide|C4H8N2O2|11446307|3d|16|15|O 2.1566 -0.4743 -0.4261|O -1.427 -0.0748 -1.3471|N 0.0654 -1.8232 0.4394|N -2.1814 0.7203 0.6709|C -0.0233 -0.3751 0.6053,2-1|C 1.262 0.2208 0.0562,0-2,4-1|C -1.2645 0.0865 -0.1391,1-2,3-1,4-1|C 1.4122 1.7199 0.1406,5-1|H -0.0802 -0.1375 1.6726,4-1|H -0.7542 -2.265 0.8554,2-1|H 0.8663 -2.1788 0.961,2-1|H 2.4184 2.0068 -0.1775,7-1|H 0.6833 2.203 -0.5141,7-1|H 1.2668 2.0451 1.1737,7-1|H -2.0338 0.8537 1.666,3-1|H -3.0504 1.0795 0.2896,3-1',
  '2-amino-3-keto-butyric acid|C4H7NO3|219|3d|15|14|O 1.1431 -0.8082 -1.1973|O -1.3847 -1.435 0.6204|O -2.2303 0.3627 -0.4728|N 0.0038 1.8504 -0.0446|C 0.0137 0.4844 0.4729,3-1|C 1.2255 -0.2034 -0.1264,0-2,4-1|C -1.3161 -0.1605 0.1506,1-1,2-2,4-1|C 2.5451 -0.0904 0.5972,5-1|H 0.1143 0.5105 1.5632,4-1|H 3.3076 -0.6664 0.0655,7-1|H 2.8539 0.9568 0.6378,7-1|H 2.4422 -0.4933 1.6077,7-1|H -0.77 2.3702 0.3678,3-1|H -0.1598 1.8425 -1.051,3-1|H -2.2423 -1.8586 0.4026,1-1',
  '2-amino-3-keto-butyronitrile|C4H6N2O|9942125|3d|13|12|O -0.8859 -1.2635 0.7851|N 0.1324 1.7291 0.604|N 2.4637 -0.6595 -0.1862|C 0.1638 0.6078 -0.3279,1-1|C -1.0011 -0.3048 0.0202,0-2,3-1|C -2.3207 -0.0079 -0.6486,4-1|C 1.4479 -0.1012 -0.2465,2-3,3-1|H 0.0252 0.9722 -1.352,3-1|H -2.6376 1.0102 -0.4107,5-1|H -2.2178 -0.1285 -1.7298,5-1|H -3.0817 -0.7044 -0.2856,5-1|H -0.7422 2.2423 0.4971,1-1|H 0.871 2.3916 0.3682,1-1',
  '2-amino-3-keto-propionamide|C3H6N2O2|11170926|3d|13|12|O 1.0186 -0.6093 1.1996|O -1.6987 -1.2477 0.0339|N -0.3557 1.8268 0.3927|N 1.9154 -0.3498 -0.8992|C -0.2482 0.6332 -0.4406,2-1|C 0.9396 -0.1672 0.0551,0-2,3-1,4-1|C -1.571 -0.0861 -0.3415,1-2,4-1|H -0.1167 0.9288 -1.4864,4-1|H 0.5005 2.3755 0.3227,2-1|H -0.4505 1.5649 1.3735,2-1|H -2.4539 0.4921 -0.6676,6-1|H 1.8379 0.0202 -1.8409,3-1|H 2.7596 -0.8706 -0.6856,3-1',
  '2-amino-3-keto-propionic acid methyl ester|C4H7NO3|17923333|3d|15|14|O -1.2665 -0.5781 -0.4628|O -0.9384 1.3948 0.6832|O 1.2055 -1.7492 0.5913|N 1.6215 1.5271 -0.0671|C 0.8839 0.3676 -0.5564,3-1|C -0.5251 0.4826 -0.0203,0-1,1-2,4-1|C 1.6556 -0.8555 -0.1189,2-2,4-1|C -2.6365 -0.5895 -0.0489,0-1|H 0.8463 0.3908 -1.6503,4-1|H 1.1722 2.3822 -0.3944,3-1|H 2.5573 1.536 -0.4725,3-1|H 2.6857 -0.9299 -0.5115,6-1|H -3.1106 -1.4811 -0.4676,7-1|H -3.1547 0.2957 -0.4299,7-1|H -2.7017 -0.6366 1.0423,7-1',
  '2-amino-3-keto-propionic acid|C3H5NO3|29|3d|12|11|O 0.9404 -1.5046 -0.5212|O 1.8123 0.2162 0.673|O -1.7064 -0.9843 0.5853|N -0.1393 1.9183 -0.0266|C -0.2511 0.5635 -0.5529,3-1|C 0.9301 -0.2303 -0.049,0-1,1-2,4-1|C -1.5861 0.0212 -0.1085,2-2,4-1|H -0.2235 0.5897 -1.6464,4-1|H 0.7367 2.3387 -0.3349,3-1|H -0.1062 1.8997 0.9922,3-1|H -2.4747 0.57 -0.4667,6-1|H 1.7216 -2.0057 -0.2034,0-1',
  '2-amino-3-methoxy-propan-1-ol|C4H11NO2|14151411|3d|18|17|O -1.5937 -0.119 0.4212|O 1.3984 -1.462 -0.6122|N 1.7098 1.3639 -0.313|C 0.7126 0.5995 0.4386,2-1|C -0.6212 0.6143 -0.3148,0-1,3-1|C 1.2291 -0.824 0.6477,1-1,3-1|C -2.835 -0.1728 -0.2675,0-1|H 0.5734 1.0582 1.425,3-1|H -0.9704 1.6481 -0.4307,4-1|H -0.512 0.1785 -1.316,4-1|H 0.5264 -1.4198 1.2385,5-1|H 2.1907 -0.8307 1.173,5-1|H 2.5837 1.396 0.2106,2-1|H 1.3984 2.3293 -0.4115,2-1|H 2.0253 -0.9262 -1.1275,1-1|H -2.7196 -0.6853 -1.2274,6-1|H -3.2323 0.8349 -0.4231,6-1|H -3.544 -0.7363 0.3449,6-1',
  '2-amino-3-methoxy-propionaldehyde|C4H9NO2|19602416|3d|16|15|O -1.7631 -0.298 0.3853|O 2.3892 -0.9478 -0.3189|N 1.397 1.4987 -0.0767|C 0.525 0.4362 0.4114,2-1|C -0.804 0.4681 -0.3364,0-1,3-1|C 1.2812 -0.8611 0.2011,1-2,3-1|C -3.0252 -0.2961 -0.2659,0-1|H 0.3659 0.549 1.4897,3-1|H -0.6929 0.0579 -1.3481,4-1|H -1.1749 1.4979 -0.4125,4-1|H 2.2499 1.5276 0.4811,2-1|H 0.9447 2.4028 0.0551,2-1|H 0.7666 -1.7666 0.5679,5-1|H -3.7193 -0.8978 0.3271,6-1|H -2.944 -0.7397 -1.2629,6-1|H -3.42 0.7221 -0.3369,6-1',
  '2-amino-3-methoxy-propionamide|C4H10N2O2|20397517|3d|18|17|O -1.8298 -0.2965 0.2924|O 2.0349 -0.3843 -0.9867|N 1.1156 1.8799 0.273|N 1.0639 -1.6868 0.635|C 0.3843 0.6325 0.4815,2-1|C -0.945 0.667 -0.2691,0-1,4-1|C 1.2555 -0.5019 -0.0436,1-2,3-1,4-1|C -3.0794 -0.3098 -0.3826,0-1|H 0.215 0.4936 1.556,4-1|H -1.413 1.6542 -0.167,5-1|H -0.8018 0.46 -1.3373,5-1|H 1.9687 1.8736 0.8313,2-1|H 0.561 2.6641 0.6142,2-1|H -3.7168 -1.0629 0.0885,7-1|H -2.9447 -0.5768 -1.4352,7-1|H -3.5718 0.664 -0.3002,7-1|H 0.4059 -1.7746 1.4027,3-1|H 1.5797 -2.5223 0.3799,3-1',
  '2-amino-3-methoxy-propionic acid|C4H9NO3|97963|3d|17|16|O -1.718 -0.3341 0.2032|O 0.9416 -1.6204 0.7432|O 1.8581 -0.5804 -1.0572|N 1.2549 1.8504 0.1639|C 0.4473 0.6782 0.4973,3-1|C -0.9375 0.809 -0.1307,0-1,4-1|C 1.1684 -0.5394 -0.0483,1-1,2-2,4-1|C -3.0148 -0.2632 -0.3714,0-1|H 0.3764 0.5897 1.5872,4-1|H -1.4376 1.7105 0.2442,5-1|H -0.8607 0.8795 -1.2235,5-1|H 1.3557 1.933 -0.847,3-1|H 2.1946 1.7448 0.5438,3-1|H -3.5524 0.6147 0,7-1|H -3.5693 -1.1596 -0.081,7-1|H -2.9503 -0.2322 -1.4633,7-1|H 1.3962 -2.4218 0.4062,1-1',
  '2-amino-3-methoxy-propionitrile|C4H8N2O|23167053|3d|15|14|O 1.5612 0.3443 0.3376|N -1.4537 -1.7193 -0.1613|N -1.7987 1.6816 -0.1762|C -0.6475 -0.6232 0.3715,1-1|C 0.7564 -0.6827 -0.2335,0-1,3-1|C -1.2927 0.6651 0.0634,2-3,3-1|C 2.8749 0.3341 -0.2015,0-1|H -0.5733 -0.7242 1.4609,3-1|H 1.2177 -1.6554 -0.0205,4-1|H 0.7174 -0.5472 -1.3226,4-1|H -2.3553 -1.7456 0.3143,1-1|H -1.0011 -2.6096 0.0435,1-1|H 3.4472 1.1367 0.2713,6-1|H 2.8489 0.5141 -1.2806,6-1|H 3.3702 -0.6185 0.0102,6-1',
  '2-amino-3-ureido-propionic acid|C4H9N3O3|348153|3d|19|18|O -1.1172 1.6569 0.799|O -2.7403 0.8375 -0.5579|O 2.4865 -0.9219 0.7683|N 1.0324 0.0494 -0.7663|N -2.0913 -1.7055 0.271|N 3.0086 1.0893 -0.2078|C -1.0478 -0.6837 0.3212,4-1|C 0.0127 -0.9665 -0.7439,3-1,6-1|C -1.7378 0.6549 0.1201,0-1,1-2,6-1|C 2.1943 -0.0103 -0.0038,2-2,3-1,5-1|H -0.6004 -0.6959 1.3223,6-1|H -0.4343 -0.98 -1.7448,7-1|H 0.4841 -1.9405 -0.5691,7-1|H 0.8919 0.8572 -1.3655,3-1|H -2.7407 -1.5715 1.0456,4-1|H -1.6759 -2.6265 0.4067,4-1|H -1.568 2.5186 0.6705,0-1|H 2.7502 1.8319 -0.8488,5-1|H 3.8925 1.1862 0.2804,5-1',
  '2-amino-3-ureidooxy-propionic acid|C4H9N3O4|294669|3d|20|19|O -0.5169 0.1851 0.2753|O 1.7119 -1.7748 0.5371|O 2.7484 -0.7991 -1.2306|O -2.8052 -1.2322 0.4817|N 2.914 1.5225 0.2743|N -1.7364 0.7028 -0.1966,0-1|N -3.9902 0.4592 -0.5184|C 1.832 0.6048 0.5346,4-1|C 0.5025 1.1464 0.0305,0-1,7-1|C 2.1708 -0.6998 -0.1559,1-1,2-2,7-1|C -2.8309 -0.1148 -0.0321,3-2,5-1,6-1|H 1.7777 0.4143 1.6129,7-1|H 0.5525 1.3445 -1.0487,8-1|H 0.2569 2.0819 0.5494,8-1|H 3.0051 1.6971 -0.7255,4-1|H 3.8003 1.1268 0.5846,4-1|H -1.7492 1.6243 -0.6189,5-1|H 1.9125 -2.6182 0.078,1-1|H -4.8794 -0.0264 -0.468,6-1|H -3.989 1.3824 -0.9389,6-1',
  '2-amino-4,4-dihydroxy-butyraldehyde|C4H9NO3|21336826|3d|17|16|O 2.7158 0.9071 -0.4988|O 2.0692 -0.8342 0.9209|O -3.0675 0.4412 -0.0876|N -1.0455 -1.1962 -0.8879|C 0.3963 0.6178 -0.0151|C -0.7793 -0.3297 0.2553,3-1,4-1|C 1.7341 -0.0903 -0.242,0-1,1-1,4-1|C -2.023 0.4843 0.5553,2-2,5-1|H 0.1755 1.2646 -0.8754,4-1|H 0.5009 1.3025 0.8384,4-1|H -0.581 -0.9454 1.1396,5-1|H 1.6827 -0.7604 -1.1065,6-1|H -1.8261 -1.8157 -0.672,3-1|H -0.247 -1.8061 -1.0555,3-1|H -1.9473 1.1416 1.4396,7-1|H 3.4345 0.4793 -0.9945,0-1|H 2.6797 -1.538 0.6436,1-1',
  '2-amino-4,4-dihydroxy-butyric acid|C4H9NO4|3392035|3d|18|17|O 2.7738 0.1599 -0.9626|O 1.9963 -0.5379 1.1287|O -1.1362 -1.7308 0.4416|O -2.2241 -0.4167 -1.0522|N -1.5586 1.7831 0.4793|C 0.6297 0.9076 -0.2259|C -0.6761 0.6133 0.5237,4-1,5-1|C 1.6344 -0.2477 -0.2137,0-1,1-1,5-1|C -1.4392 -0.5308 -0.1189,2-1,3-2,6-1|H 0.4176 1.1753 -1.2702,5-1|H 1.1068 1.7905 0.2217,5-1|H -0.4825 0.3725 1.5749,6-1|H 1.2087 -1.1403 -0.6837,7-1|H -1.0856 2.5827 0.8989,4-1|H -2.3839 1.61 1.0524,4-1|H 3.2175 -0.6488 -1.2699,0-1|H 2.3091 -1.4581 1.1476,1-1|H -1.6219 -2.4674 0.013,2-1',
  '2-amino-4-(N\',N\'-dihydroxyhydrazino)butyric acid|C4H11N3O4|3945711|3d|22|21|O 1.8738 1.8188 -0.4619|O 2.9426 0.7119 1.2037|O -4.1225 -0.198 0.7614|O -3.0768 0.6531 -1.1466|N -1.8288 -0.6591 0.3672|N 2.9351 -1.5607 -0.3541|N -2.8646 0.3147 0.2479,2-1,3-1,4-1|C 0.5486 -1.1073 -0.0375|C 1.8799 -0.5691 -0.5769,5-1,7-1|C -0.5921 -0.0937 -0.1615,4-1,7-1|C 2.3049 0.6894 0.1583,0-1,1-2,8-1|H 0.282 -2.0261 -0.5769,7-1|H 0.664 -1.382 1.0206,7-1|H 1.8137 -0.3589 -1.6502,8-1|H -0.3491 0.8174 0.3973,9-1|H -0.6925 0.173 -1.2207,9-1|H -1.7063 -0.8929 1.3517,4-1|H 3.8011 -1.2405 -0.7865,5-1|H 2.6895 -2.4313 -0.8242,5-1|H 2.1402 2.6276 0.0252,0-1|H -4.2814 0.4517 1.4666,2-1|H -3.9358 0.2211 -1.2886,3-1',
  '2-amino-4-(hydroxyamino)-4-keto-butyric acid|C4H8N2O4|65274|3d|18|17|O 0.9259 -1.5708 -0.9354|O -1.3218 -0.8905 1.1273|O 2.5075 -0.9236 0.5566|O -3.3292 -0.2374 -0.5688|N 2.1471 1.6767 -0.2255|N -2.2053 0.5854 -0.4172,3-1|C 1.0267 0.7573 -0.4103,4-1|C -0.0784 1.0951 0.5963,6-1|C -1.2564 0.1471 0.4716,1-2,5-1,7-1|C 1.5839 -0.6393 -0.1946,0-1,2-2,6-1|H 0.6652 0.8437 -1.4408,6-1|H 0.2897 1.0203 1.6279,7-1|H -0.4251 2.1265 0.4549,7-1|H 2.9039 1.4389 -0.8652,4-1|H 2.523 1.5917 0.7181,4-1|H -2.1155 1.3668 -1.0563,5-1|H 1.2841 -2.4724 -0.7899,0-1|H -3.9427 0.1939 0.05,3-1',
  '2-amino-4-(hydroxyamino)butyric acid|C4H10N2O3|13970944|3d|19|18|O 1.5894 1.5492 -0.7897|O -3.4108 -0.3763 -0.2159|O 2.3663 0.4283 1.022|N 1.5075 -1.9292 -0.1166|N -2.641 0.6007 0.5296,1-1|C -0.5735 -0.6673 0.1628|C 0.8154 -0.6925 -0.4878,3-1,5-1|C -1.3317 0.6337 -0.1133,4-1,5-1|C 1.6784 0.4536 0.0090,0-1,2-2,6-1|H -1.1488 -1.5275 -0.2038,5-1|H -0.4749 -0.793 1.2505,5-1|H 0.7393 -0.6443 -1.5798,6-1|H -0.7879 1.4866 0.3045,7-1|H -1.432 0.8045 -1.1919,7-1|H 2.3956 -1.9858 -0.6142,3-1|H 0.9597 -2.732 -0.4239,3-1|H -3.1521 1.4545 0.3095,4-1|H 2.1388 2.2902 -0.4559,0-1|H -3.7492 -0.9107 0.5224,1-1',
  '2-amino-4-[hydroxy(nitroso)amino]butyric acid|C4H9N3O4|161458|3d|20|19|O 1.0737 1.8023 -0.4083|O -2.0475 -1.4239 -0.3008|O 2.9592 0.9406 0.5106|O -3.3319 0.8259 -0.6677|N 2.4543 -1.4403 -0.781|N -1.5765 -0.0871 0.0297,1-1|N -2.597 0.6859 0.317,3-2,5-1|C 0.5109 -1.1937 0.6899|C 1.3161 -0.5755 -0.4602,4-1,7-1|C -0.654 -0.3073 1.1386,5-1,7-1|C 1.8927 0.773 -0.0678,0-1,2-2,8-1|H 0.1613 -2.1959 0.4116,7-1|H 1.1672 -1.3362 1.56,7-1|H 0.7118 -0.4626 -1.3667,8-1|H -1.1623 -0.7982 1.9809,9-1|H -0.2739 0.6458 1.5266,9-1|H 2.9437 -1.0726 -1.5964,4-1|H 2.1162 -2.3644 -1.0471,4-1|H 1.4457 2.6693 -0.14,0-1|H -1.7716 -1.4687 -1.2325,1-1',
  '2-amino-4-aminooxy-butyric acid|C4H10N2O3|4391006|3d|19|18|O -2.7925 -0.5583 -0.385|O 2.2392 -1.5515 0.3403|O 2.974 0.3486 -0.6551|N 0.8364 1.7808 0.1491|N -4.0551 0.0455 0.0125,0-1|C -0.3805 -0.3723 -0.1487|C 0.8135 0.3576 0.4856,3-1,5-1|C -1.7501 0.1948 0.2174,0-1,5-1|C 2.115 -0.2451 -0.016,1-1,2-2,6-1|H -0.3601 -1.4333 0.1337,5-1|H -0.2823 -0.3764 -1.2434,5-1|H 0.7874 0.2606 1.5764,6-1|H -1.8699 0.1726 1.3079,7-1|H -1.824 1.2359 -0.1197,7-1|H 0.8878 1.9006 -0.8617,3-1|H 1.6699 2.2182 0.5395,3-1|H 3.082 -1.9385 0.0206,1-1|H -4.5306 -0.763 0.4105,4-1|H -4.4773 0.2113 -0.8998,4-1',
  '2-amino-4-azido-butyric acid|C4H8N4O2|147481|3d|18|17|O 2.1844 -1.484 -0.8721|O 2.3776 -0.808 1.284|N 1.6525 1.7291 0.7146|N -2.1623 0.1449 -0.6529|N -3.1194 -0.1883 0.069,3-2|N -4.0015 -0.493 0.7249,4-2|C 0.2102 0.6489 -0.9919|C 1.6235 0.7881 -0.405,2-1,6-1|C -0.8595 0.22 0.01,3-1,6-1|C 2.0947 -0.5576 0.1195,0-1,1-2,7-1|H 2.3269 1.1256 -1.1741,7-1|H 0.2227 -0.0655 -1.8254,6-1|H -0.0855 1.6111 -1.4319,6-1|H -0.9163 0.938 0.8368,8-1|H -0.6101 -0.7601 0.4334,8-1|H 1.3264 2.6421 0.3999,2-1|H 2.6144 1.8621 1.0249,2-1|H 2.4924 -2.3519 -0.534,0-1',
  '2-amino-4-hydrazino-4-keto-butyramide|C4H10N4O2|421096|3d|20|19|O -1.0756 0.9635 -0.8082|O 1.3387 0.9675 1.3278|N 2.1188 -1.7569 -0.0485|N -2.5452 -0.4569 0.2974|N 2.5309 1.2513 -0.6147|N -3.6313 0.3695 0.0944,3-1|C 1.1435 -0.7245 -0.4048,2-1|C -0.2387 -1.1066 0.1349,6-1|C -1.3074 -0.0735 -0.1917,0-2,3-1,7-1|C 1.6664 0.5666 0.2134,1-2,4-1,6-1|H 1.0994 -0.6229 -1.4953,6-1|H -0.2131 -1.2253 1.2262,7-1|H -0.5538 -2.0657 -0.2956,7-1|H 2.1828 -1.8473 0.9647,2-1|H 3.0452 -1.4904 -0.3792,2-1|H -2.6895 -1.3248 0.8037,3-1|H 2.7938 0.9063 -1.5322,4-1|H 2.9444 2.1307 -0.3232,4-1|H -4.0177 0.581 1.0134,5-1|H -4.3384 -0.1844 -0.3873,5-1',
  '2-amino-4-hydrazino-4-keto-butyric acid|C4H9N3O3|279584|3d|19|18|O 0.7819 -1.6945 -0.686|O -1.6616 -0.189 1.5615|O 2.3894 -0.9618 0.7414|N 2.2199 1.5133 -0.5203|N -1.9101 0.2905 -0.6975|N -3.0639 -0.4571 -0.8154,4-1|C 1.0351 0.6505 -0.5105,3-1|C -0.0131 1.2072 0.4583,6-1|C -1.2792 0.3646 0.5339,1-2,4-1,7-1|C 1.5016 -0.7239 -0.0654,0-1,2-2,6-1|H 0.6538 0.587 -1.5353,6-1|H -0.305 2.2236 0.165,7-1|H 0.3963 1.2702 1.475,7-1|H 1.9528 2.4547 -0.8062,3-1|H 2.8791 1.1803 -1.2233,3-1|H -1.5767 0.7843 -1.519,4-1|H 1.0637 -2.5923 -0.4086,0-1|H -2.8943 -1.1491 -1.5441,5-1|H -3.7836 0.1653 -1.1805,5-1',
  '2-amino-4-hydrazino-butyric acid|C4H11N3O2|19708157|3d|20|19|O 1.334 1.7396 -0.6406|O 2.4101 0.6371 1.0234|N 1.8994 -1.7395 -0.2735|N -2.717 -0.3046 0.4393|N -3.7405 0.5645 -0.0435,3-1|C -0.3458 -0.8936 0.2212|C 0.981 -0.6206 -0.4987,2-1,5-1|C -1.4845 -0.0017 -0.2805,3-1,5-1|C 1.6633 0.6186 0.0528,0-1,1-2,6-1|H -0.6413 -1.9402 0.0636,5-1|H -0.2201 -0.7601 1.3044,5-1|H 0.8363 -0.5107 -1.5791,6-1|H -1.2165 1.0521 -0.1372,7-1|H -1.6216 -0.1704 -1.3562,7-1|H 2.7547 -1.592 -0.8085,2-1|H 1.4866 -2.5989 -0.6343,2-1|H -2.5791 -0.1325 1.4348,3-1|H -3.9752 0.3086 -1.0022,4-1|H -4.5883 0.4072 0.5,4-1|H 1.7679 2.5383 -0.2714,0-1',
  '2-amino-4-hydroxy-3-keto-butyric acid|C4H7NO4|22996866|3d|16|15|O -3.2052 0.3321 0.0608|O -0.8293 0.7073 1.1324|O 1.6104 1.5212 -0.6424|O 2.642 -0.1401 0.5053|N 0.6099 -1.8862 0.0861|C 0.4462 -0.5494 -0.4792,4-1|C -0.8341 0.016 0.1125,1-2,5-1|C -2.125 -0.2576 -0.6287,0-1,6-1|C 1.6852 0.2568 -0.1468,2-1,3-2,5-1|H 0.3636 -0.6083 -1.5695,5-1|H -2.0606 0.1765 -1.6302,7-1|H -2.2875 -1.3368 -0.6894,7-1|H 1.4391 -2.3258 -0.313,4-1|H -0.1746 -2.4755 -0.1915,4-1|H -4.0104 0.1438 -0.4506,0-1|H 2.4062 2.049 -0.4178,2-1',
  '2-amino-4-hydroxy-butyraldehyde|C4H9NO2|18702170|3d|16|15|O -2.871 -0.0517 0.2381|O 1.0717 -1.7599 0.319|N 1.6888 1.5477 0.2287|C -0.5599 0.578 0.3273|C 0.8001 0.558 -0.375,2-1,3-1|C -1.652 -0.1035 -0.4921,0-1,3-1|C 1.5222 -0.7685 -0.2459,1-2,4-1|H -0.8807 1.6135 0.5059,3-1|H -0.5027 0.1155 1.3215,3-1|H 0.6855 0.7798 -1.4417,4-1|H -1.4097 -1.153 -0.6835,5-1|H -1.7977 0.4083 -1.4488,5-1|H 1.2635 2.4722 0.1698,2-1|H 2.5557 1.6043 -0.3053,2-1|H 2.51 -0.8181 -0.7388,6-1|H -3.5482 -0.4881 -0.3066,0-1',
  '2-amino-4-hydroxy-butyramide|C4H10N2O2|421791|3d|18|17|O -3.1689 -0.3295 -0.0368|O 0.9662 -1.2215 -1.0461|N 1.1679 1.882 -0.2839|N 2.214 -0.8249 0.8391|C 0.4554 0.7446 0.2935,2-1|C -1.0045 0.6896 -0.1749,4-1|C -1.8422 -0.4118 0.4705,0-1,5-1|C 1.2121 -0.5285 -0.0614,1-2,3-1,4-1|H 0.4561 0.8644 1.3839,4-1|H -1.0478 0.5712 -1.2665,5-1|H -1.4896 1.6544 0.0272,5-1|H -1.8837 -0.2831 1.5563,6-1|H -1.4519 -1.4102 0.2538,6-1|H 1.1913 1.7997 -1.2995,2-1|H 2.1367 1.8819 0.032,2-1|H 2.7953 -1.6477 0.7187,3-1|H 2.4148 -0.2398 1.6437,3-1|H -3.1257 -0.4789 -0.9967,0-1',
  '2-amino-4-hydroxy-butyric acid|C4H9NO3|779|3d|17|16|O 3.3051 0.5217 -0.3768|O -1.7185 1.562 0.3379|O -2.469 -0.3314 -0.6586|N -0.3465 -1.7834 0.1503|C -0.311 -0.3603 0.4866,3-1|C 0.8911 0.3584 -0.1453,4-1|C 2.2546 -0.2214 0.2237,0-1,5-1|C -1.6058 0.2544 -0.0178,1-1,2-2,4-1|H -0.2861 -0.2633 1.5774,4-1|H 0.8801 1.4196 0.1368,5-1|H 0.7953 0.3633 -1.2402,5-1|H 2.3944 -0.1968 1.3093,6-1|H 2.3419 -1.2583 -0.1154,6-1|H -0.3969 -1.903 -0.8606,3-1|H -1.1849 -2.2128 0.539,3-1|H 4.1414 0.1089 -0.1012,0-1|H -2.557 1.9568 0.0164,1-1',
  '2-amino-4-keto-butyric acid|C4H7NO3|829|3d|15|14|O 0.6472 1.6306 -0.8719|O 1.5979 0.8817 1.0437|O -2.6437 0.4736 0.479|N 1.5727 -1.6741 -0.0168|C 0.5534 -0.7241 -0.4734,3-1|C -0.8063 -1.0838 0.1296,4-1|C 1.0025 0.65 -8.0E-4,0-1,1-2,4-1|C -1.9236 -0.1539 -0.2894,2-2,5-1|H 0.5194 -0.7375 -1.5682,4-1|H -0.7621 -1.068 1.2261,5-1|H -1.1007 -2.0951 -0.1749,5-1|H 1.6407 -1.6549 1.0,3-1|H 2.4865 -1.4025 -0.377,3-1|H -2.0849 -0.0845 -1.3795,7-1|H 0.9292 2.5167 -0.5593,0-1',
  '2-amino-4-nitramido-butyric acid|C4H9N3O4|435479|3d|20|19|O 1.8567 1.7327 -0.6926|O 2.8631 0.8429 1.1343|O -4.0472 -0.5025 0.1152|O -2.8149 1.3219 -0.1029|N -1.8662 -0.6595 0.2845|N 2.9259 -1.6002 -0.138|N -2.9767 0.1102 0.0742,2-1,3-2,4-1|C 0.5271 -1.1326 0.0292|C 1.8766 -0.6516 -0.5192,5-1,7-1|C -0.6117 -0.151 -0.26,4-1,7-1|C 2.2673 0.6897 0.0752,0-1,1-2,8-1|H 0.2872 -2.1117 -0.4066,7-1|H 0.5998 -1.2778 1.1163,7-1|H 1.8517 -0.5724 -1.6117,8-1|H -0.3843 0.8148 0.2037,9-1|H -0.6965 -0.0040 -1.3438,9-1|H -2.0721 -1.6176 0.0116,4-1|H 3.8072 -1.3267 -0.5718,5-1|H 2.7025 -2.523 -0.509,5-1|H 2.1004 2.5963 -0.2964,0-1',
  '2-amino-4-nitro-butyric acid|C4H8N2O4|21126383|3d|18|17|O -1.9591 1.5975 -0.667|O -2.5939 0.3663 1.1282|O 2.6743 1.3548 0.1893|O 3.1646 -0.7811 -0.039|N -1.4898 -1.8966 0.1638|N 2.3704 0.1495 0.1806,2-1,3-2|C 0.1851 -0.3298 -0.8268|C -1.2987 -0.697 -0.6497,4-1,6-1|C 0.9704 -0.2061 0.4729,5-1,6-1|C -2.0233 0.4425 0.0477,0-1,1-2,7-1|H 0.2719 0.6041 -1.3977,6-1|H 0.6551 -1.1013 -1.4526,6-1|H -1.7694 -0.8512 -1.6271,7-1|H 0.5668 0.5768 1.1233,8-1|H 0.9925 -1.1452 1.0356,8-1|H -1.0014 -2.6805 -0.2672,4-1|H -2.4775 -2.1485 0.1762,4-1|H -2.4204 2.3343 -0.2123,0-1',
  '2-amino-N\',N\'-dimethyl-acetohydrazide|C4H11N3O|23471449|3d|19|18|O 0.8503 -0.9181 -1.1692|N -1.5756 4.0E-4 -0.1761|N -0.3666 0.1519 0.497,1-1|N 2.9365 0.7188 -0.0045|C 0.7889 -0.3419 -0.084,0-2,2-1|C 2.0162 -0.1032 0.7673,3-1,4-1|C -2.1615 1.3113 -0.4489,1-1|C -2.4882 -0.8193 0.6184,1-1|H -0.3717 0.6216 1.3976,2-1|H 1.7691 0.3902 1.712,5-1|H 2.4688 -1.0732 0.9953,5-1|H -1.4842 1.9128 -1.0662,6-1|H -2.3744 1.8711 0.4696,6-1|H -3.0943 1.206 -1.0138,6-1|H -2.0557 -1.8104 0.7979,7-1|H -3.4298 -0.9781 0.0812,7-1|H -2.7164 -0.3651 1.59,7-1|H 3.7849 0.8749 0.5385,3-1|H 2.5273 1.64 -0.1575,3-1',
  '2-amino-N\'-(2-aminoethyl)acetamidine|C4H12N4|6397303|3d|20|19|N -0.1588 -0.8528 -0.0047|N -3.5641 0.629 0.0139|N 2.2073 -1.288 0.0064|N 2.7859 1.1965 0.0023|C -1.1537 0.2116 -0.0193,0-1|C -2.5428 -0.4102 -0.0013,1-1,4-1|C 1.0836 -0.4919 0.0043,0-2,2-1|C 1.3425 1.0057 -0.0016,3-1,6-1|H -1.0739 0.822 -0.9269,4-1|H -1.0679 0.8497 0.8682,4-1|H -2.6833 -1.044 -0.884,5-1|H -2.6601 -1.0517 0.8797,5-1|H 0.9464 1.4612 -0.9128,7-1|H 0.9276 1.4905 0.8854,7-1|H -3.462 1.2 0.852,1-1|H -4.4852 0.197 0.0735,1-1|H 2.1237 -2.299 0.0075,2-1|H 3.1463 -0.9069 -0.0222,2-1|H 3.1626 0.9281 0.9115,3-1|H 2.9927 2.1901 -0.0959,3-1',
  '2-amino-N\'-hydroxy-acetamidine|C2H7N3O|23422434|3d|13|12|O -1.6621 -0.8032 0.0612|N 1.2724 -1.3842 -0.4677|N 0.8367 1.7218 -0.0693|N -1.2139 0.4872 -0.2359,0-1|C 0.721 -0.6253 0.6457,1-1|C 0.046 0.6037 0.0659,2-1,3-2,4-1|H 0.0871 -1.2387 1.2912,4-1|H 1.5522 -0.2929 1.2789,4-1|H 0.5121 -1.7631 -1.0316,1-1|H 1.7824 -2.1895 -0.1066,1-1|H 1.8172 1.7224 0.1912,2-1|H 0.4576 2.5849 -0.4439,2-1|H -2.595 -0.7525 -0.2073,0-1',
  '2-amino-N\'-methyl-malonamide|C4H9N3O2|12682559|3d|18|17|O 0.9875 -1.0087 -1.0084|O -1.9585 -0.39 -1.1471|N 1.8808 0.6143 0.3913|N -0.7174 -1.3394 1.3287|N -2.2392 1.4633 0.1792|C -0.4251 -0.0528 0.6984,3-1|C 0.872 -0.2136 -0.0774,0-2,2-1,5-1|C -1.609 0.2942 -0.1873,1-2,4-1,5-1|C 3.209 0.6326 -0.1773,2-1|H -0.3137 0.6973 1.4883,5-1|H 1.6888 1.2635 1.148,2-1|H 0.0468 -1.6003 1.9508,3-1|H -0.7757 -2.0719 0.6219,3-1|H 3.2726 1.4754 -0.87,8-1|H 3.4196 -0.2982 -0.7097,8-1|H 3.9287 0.7705 0.633,8-1|H -3.0413 1.8051 -0.3398,4-1|H -1.9394 2.0253 0.9694,4-1',
  '2-amino-N,N-dimethyl-acetamide|C4H10N2O|4961823|3d|17|16|O 0.5687 1.5029 -4.0E-4|N -1.0846 -0.1221 0|N 2.6274 -0.1815 6.0E-4|C 0.247 0.3114 -6.0E-4,0-2,1-1|C 1.2996 -0.7848 0,2-1,3-1|C -2.2113 0.8082 7.0E-4,1-1|C -1.4468 -1.5342 -2.0E-4,1-1|H 1.1887 -1.4069 0.8923,4-1|H 1.1904 -1.4063 -0.8929,4-1|H -2.8147 0.6313 0.8957,5-1|H -2.8133 0.6343 -0.8958,5-1|H -1.8639 1.8444 0.0026,5-1|H -1.0234 -2.0169 -0.8852,6-1|H -2.5339 -1.6565 -0.014,6-1|H -1.0457 -2.0092 0.8993,6-1|H 2.7333 0.4193 0.817,2-1|H 2.7339 0.4195 -0.8158,2-1',
  '2-amino-N-(1,2-diaminoethyl)acetamide|C4H12N4O|22174328|3d|21|20|O 1.0532 -0.7245 1.0831|N -0.1797 0.713 -0.262|N -2.2758 1.6689 0.168|N -1.4573 -1.9548 -0.2986|N 3.3793 -0.1139 -0.144|C -1.4904 0.4469 0.3118,1-1,2-1|C -2.2034 -0.7039 -0.4095,3-1,5-1|C 0.9878 0.1006 0.1754,0-2,1-1|C 2.1863 0.5676 -0.6243,4-1,7-1|H -1.3724 0.2124 1.376,5-1|H -3.2044 -0.8498 0.0132,6-1|H -2.3252 -0.473 -1.4747,6-1|H -0.1339 1.3704 -1.0349,1-1|H -1.769 2.4426 0.596,2-1|H -2.368 1.9017 -0.8199,2-1|H 2.2978 1.6511 -0.5142,8-1|H 2.0243 0.3312 -1.6807,8-1|H -1.9918 -2.7064 -0.7322,3-1|H -1.355 -2.2057 0.6839,3-1|H 3.5618 0.1554 0.8222,4-1|H 4.1864 0.2013 -0.6809,4-1',
  '2-amino-N-(2,2-dihydroxyethyl)acetamide|C4H10N2O3|22993186|3d|19|18|O -1.7785 1.2372 -0.6987|O -2.6435 -0.9486 -0.6878|O 1.1301 1.2759 0.3454|N 0.0094 -0.7543 0.4734|N 3.4588 -0.0655 -0.2434|C -1.1919 -0.2694 1.1146,3-1|C -2.2489 0.1634 0.1051,0-1,1-1,5-1|C 1.078 0.0652 0.14,2-2,3-1|C 2.1865 -0.7041 -0.5486,4-1,7-1|H -1.5684 -1.0905 1.733,5-1|H -0.9223 0.5722 1.7616,5-1|H -3.1258 0.5131 0.663,6-1|H 0.0489 -1.7423 0.2411,3-1|H 1.9996 -0.7 -1.627,8-1|H 2.2101 -1.7408 -0.199,8-1|H -2.5582 1.7371 -0.9942,0-1|H -3.5547 -0.7814 -0.9826,1-1|H 3.4705 0.8772 -0.6316,4-1|H 4.2099 -0.571 -0.7118,4-1',
  '2-amino-N-(2-amino-2-keto-ethyl)acetamide|C4H9N3O2|437662|3d|18|17|O 1.1275 -0.9245 0.9858|O -1.806 1.2501 0.5723|N 0.1315 0.0317 -0.8817|N 3.5721 0.0139 0.159|N -3.3278 -0.4282 0.1818|C -1.1429 -0.6436 -0.7855,2-1|C 1.1679 -0.1668 0.0188,0-2,2-1|C 2.3716 0.6935 -0.3066,3-1,6-1|C -2.0938 0.1739 0.0561,1-2,4-1,5-1|H -1.5456 -0.7513 -1.797,5-1|H -1.0077 -1.6312 -0.3335,5-1|H 0.2487 0.7046 -1.6336,2-1|H 2.2602 1.6589 0.1963,7-1|H 2.4477 0.8684 -1.3841,7-1|H 3.6513 -0.8974 -0.2904,3-1|H 3.5051 -0.1621 1.1607,3-1|H -4.0685 0.0076 0.7211,4-1|H -3.544 -1.3191 -0.254,4-1',
  '2-amino-N-(2-aminoethyl)acetamide|C4H11N3O|13500676|3d|19|18|O 0.9035 1.1882 -0.6416|N -0.0975 -0.8633 -0.2133|N -3.567 0.4024 0.2698|N 3.165 0.3564 0.6751|C -1.45 -0.493 -0.5642,1-1|C -2.2045 0.0448 0.6427,2-1,4-1|C 0.9741 0.015 -0.2819,0-2,1-1|C 2.2763 -0.6507 0.1133,3-1,6-1|H -1.9357 -1.3923 -0.9586,4-1|H -1.4165 0.2549 -1.3649,4-1|H -1.6975 0.9291 1.0445,5-1|H -2.2272 -0.7056 1.4412,5-1|H 0.0611 -1.8186 0.0934,1-1|H 2.7217 -1.1081 -0.7756,7-1|H 2.0973 -1.4308 0.8596,7-1|H -4.0744 0.7112 1.098,2-1|H -4.057 -0.4224 -0.0743,2-1|H 3.3938 1.0477 -0.0385,3-1|H 4.0481 -0.0814 0.9349,3-1',
  '2-amino-N-(2-hydrazino-2-keto-ethyl)acetamide|C4H10N4O2|20467008|3d|20|19|O -1.4082 1.3629 0.0536|O 1.6525 -1.165 0.8401|N -0.6473 -0.7177 -0.6434|N 2.6705 0.5988 -0.2801|N -3.9414 0.3257 0.3296|N 3.7331 0.6561 0.5984,3-1|C 0.6303 -0.2887 -1.166,2-1|C -1.5665 0.1507 -0.073,0-2,2-1|C -2.8021 -0.5764 0.4167,4-1,7-1|C 1.6792 -0.3464 -0.0759,1-2,3-1,6-1|H 0.5343 0.7252 -1.567,6-1|H 0.9179 -0.9716 -1.9707,6-1|H -0.8553 -1.7115 -0.6751,2-1|H -2.9956 -1.4621 -0.1963,8-1|H -2.6365 -0.893 1.4512,8-1|H 2.6614 1.2465 -1.0617,3-1|H -3.7995 1.118 0.9555,4-1|H -4.7759 -0.1525 0.6672,4-1|H 3.7651 1.6076 0.962,5-1|H 4.5808 0.5378 0.0452,5-1',
  '2-amino-N-(2-hydroxyethyl)acetamide|C4H10N2O2|14036758|3d|18|17|O -2.7044 -1.1701 0.3234|O 1.0346 1.2742 0.6049|N -0.3088 -0.0277 -0.7713|N 2.9676 -0.6755 0.5578|C -1.5372 0.714 -0.5964,2-1|C -2.3474 0.1835 0.5721,0-1,4-1|C 0.8832 0.3171 -0.1512,1-2,2-1|C 2.0123 -0.6155 -0.5392,3-1,6-1|H -2.0996 0.6072 -1.5298,4-1|H -1.3018 1.7724 -0.4452,4-1|H -0.3346 -0.8378 -1.3836,2-1|H -3.2648 0.7676 0.6941,5-1|H -1.7727 0.2241 1.503,5-1|H 2.4929 -0.2291 -1.4431,7-1|H 1.635 -1.6212 -0.7478,7-1|H 2.5045 -1.0061 1.4034,3-1|H 3.317 0.2591 0.7655,3-1|H -3.2245 -1.4725 1.0873,0-1',
  '2-amino-N-(2-ketoethyl)acetamide|C4H8N2O2|22251609|3d|16|15|O 0.8682 1.3106 0.213|O -3.4488 0.3193 -0.3208|N -0.1213 -0.7895 0.2764|N 3.3352 0.122 -0.0521|C 2.1542 -0.6122 -0.4833,3-1|C -1.4205 -0.3743 0.755,2-1|C 0.9222 0.0944 0.0438,0-2,2-1,4-1|C -2.2892 -0.0702 -0.4321,1-2,5-1|H 2.098 -0.649 -1.5756,4-1|H 2.2051 -1.6355 -0.0984,4-1|H -1.3249 0.5196 1.3766,5-1|H -1.8525 -1.2032 1.3205,5-1|H 0.0096 -1.7768 0.0763,2-1|H 3.3303 1.0529 -0.4677,3-1|H 4.1691 -0.3412 -0.4113,3-1|H -1.8489 -0.228 -1.4319,7-1',
  '2-amino-N-(aminomethyl)acetamide|C3H9N3O|23295739|3d|16|15|O 0.7332 -1.4232 -0.0632|N -0.7241 0.3806 -0.0644|N -3.0683 0.5125 0.112|N 2.8373 0.3232 0.3578|C -1.9373 -0.3934 0.069,1-1,2-1|C 1.63 0.813 -0.2913,3-1|C 0.5291 -0.2126 -0.1199,0-2,1-1,5-1|H -2.0121 -1.0695 -0.7882,4-1|H -1.8731 -0.9918 0.9834,4-1|H 1.8015 0.9676 -1.3611,5-1|H 1.3409 1.7674 0.1595,5-1|H -0.8119 1.3894 -0.1375,1-1|H -3.9259 -0.0212 0.2463,2-1|H -2.9821 1.122 0.924,2-1|H 3.5853 1.0049 0.2358,3-1|H 3.1545 -0.5275 -0.106,3-1',
  '2-amino-N-(cyanomethyl)acetamide|C4H7N3O|14060551|3d|15|14|O 0.8651 1.1786 0.6254|N -0.1554 -0.8545 0.1577|N 3.2787 0.1507 -0.186|N -3.1478 0.5027 -0.7802|C 2.0569 -0.4537 -0.6977,2-1|C 0.8831 0.064 0.1079,0-2,1-1,4-1|C -1.4054 -0.602 0.8383,1-1|C -2.3752 0.014 -0.0654,3-3,6-1|H 1.9089 -0.1845 -1.7478,4-1|H 2.1321 -1.5429 -0.6243,4-1|H -0.0573 -1.7416 -0.3278,1-1|H -1.2207 0.0447 1.7021,6-1|H -1.776 -1.5642 1.2046,6-1|H 3.3924 -0.0787 0.8005,2-1|H 3.2133 1.1663 -0.2414,2-1',
  '2-amino-N-(glycylamino)-N-hydroxy-acetamide|C4H10N4O3|10397103|3d|21|20|O 0.7622 -2.0279 -0.0368|O 1.3989 1.4403 -0.4727|O -1.5198 0.1216 1.3126|N 0.5317 -0.6849 -0.3583,0-1|N -0.7024 -0.2983 -0.8178,3-1|N 3.8275 0.7464 0.4217|N -4.0522 0.2015 0.3455|C 2.8486 -0.3259 0.3033,5-1|C 1.5377 0.243 -0.2142,1-2,3-1,7-1|C -2.9638 0.4946 -0.5753,6-1|C -1.6683 0.0897 0.092,2-2,4-1,9-1|H 2.6879 -0.7853 1.2834,7-1|H 3.2184 -1.0857 -0.3919,7-1|H -0.8418 -0.3149 -1.8226,4-1|H -2.9277 1.5648 -0.7996,9-1|H -3.1116 -0.0557 -1.5093,9-1|H 3.476 1.4679 1.0499,5-1|H 3.9626 1.1932 -0.4844,5-1|H -3.9115 0.7019 1.2223,6-1|H -4.056 -0.7914 0.5754,6-1|H 0.0806 -2.4527 -0.5841,0-1',
  '2-amino-N-(nitromethyl)acetamide|C3H7N3O3|20666029|3d|16|15|O 1.1918 1.172 0.6644|O -2.0759 1.3001 -0.3787|O -2.7943 -0.7502 -0.747|N 0.0973 -0.861 0.4264|N -2.099 0.0838 -0.154,1-1,2-2|N 3.2593 0.2269 -0.8887|C -1.1926 -0.4279 0.9202,3-1,4-1|C 1.1929 -0.0132 0.3397,0-2,3-1|C 2.4204 -0.7305 -0.1823,5-1,7-1|H -1.0742 0.3731 1.6569,6-1|H -1.6917 -1.2811 1.3893,6-1|H 0.1867 -1.8279 0.1281,3-1|H 2.1411 -1.5452 -0.8576,8-1|H 2.9611 -1.1507 0.6713,8-1|H 2.7684 0.5681 -1.7146,5-1|H 4.0939 -0.2463 -1.2329,5-1',
  '2-amino-N-[2-(hydroxyamino)-2-keto-ethyl]acetamide|C4H9N3O3|10057636|3d|19|18|O 1.4195 1.3613 -0.0654|O -1.6434 -1.1347 -0.8253|O -3.7198 0.5827 -0.6471|N 0.6382 -0.701 0.663|N 3.9354 0.3013 -0.3594|N -2.6759 0.6061 0.2876,2-1|C -0.6332 -0.2509 1.1831,3-1|C 1.5651 0.1493 0.0779,0-2,3-1|C 2.7912 -0.5979 -0.405,4-1,7-1|C -1.6772 -0.3163 0.0906,1-2,5-1,6-1|H -0.5295 0.7693 1.5661,6-1|H -0.9271 -0.9189 1.9978,6-1|H 0.8362 -1.6963 0.7085,3-1|H 2.6144 -0.9389 -1.4295,8-1|H 2.99 -1.4713 0.2236,8-1|H 4.0735 0.6389 0.5923,4-1|H 3.7546 1.1229 -0.9347,4-1|H -2.7023 1.3294 0.9976,5-1|H -3.8939 1.5349 -0.7372,2-1',
  '2-amino-N-carbamoyl-acetamide|C3H7N3O2|503|3d|15|14|O 0.8587 -1.344 -0.1133|O -1.9453 -1.1584 0.068|N -0.4182 0.6052 -0.0543|N 3.1324 0.1507 0.3464|N -2.6791 1.0188 0.0871|C 1.973 0.8007 -0.2471,3-1|C 0.7749 -0.1183 -0.1233,0-2,2-1,5-1|C -1.6964 0.0453 0.0365,1-2,2-1,4-1|H 2.1493 0.9922 -1.3101,5-1|H 1.789 1.755 0.2562,5-1|H -0.3679 1.6201 -0.0807,2-1|H 2.9821 0.0301 1.3476,3-1|H 3.944 0.7606 0.2551,3-1|H -2.4535 2.0074 0.0601,4-1|H -3.6605 0.7706 0.1539,4-1',
  '2-amino-N-carbamoyl-propionamide|C4H9N3O2|43084349|3d|18|17|O -0.4778 -1.4655 -0.3405|O 2.3074 -1.0537 -0.3164|N -2.1466 1.1225 -0.9738|N 0.646 0.4977 0.2218|N 2.8713 1.0811 0.3194|C -1.7765 0.4798 0.2846,2-1|C -2.8999 -0.4427 0.7416,5-1|C -0.4897 -0.2909 0.0211,0-2,3-1,5-1|C 1.9657 0.0717 0.0422,1-2,3-1,4-1|H -1.6065 1.2411 1.0543,5-1|H -3.1371 -1.2024 -0.0123,6-1|H -3.8142 0.1237 0.9498,6-1|H -2.6139 -0.9708 1.658,6-1|H -1.4385 1.8108 -1.2276,2-1|H -3.0148 1.6423 -0.8508,2-1|H 0.5147 1.4623 0.5138,3-1|H 2.5693 2.0035 0.6144,4-1|H 3.8706 0.9271 0.2354,4-1',
  '2-amino-N-cyano-acetamide|C3H5N3O|22225767|3d|12|11|O 0.5338 -1.3335 0.0043|N 2.9204 -0.0575 -0.0090|N -0.6715 0.6465 -0.0017|N -3.0554 -0.1468 -0.0015|C 1.7287 0.7779 0.0085,1-1|C 0.4981 -0.1053 0.0011,0-2,2-1,4-1|C -1.9542 0.2185 -0.0016,2-1,3-3|H 1.7195 1.4074 0.9041,4-1|H 1.7127 1.4193 -0.8785,4-1|H 2.9639 -0.6097 0.8469,1-1|H 3.7484 0.5368 -0.0024,1-1|H -0.5809 1.6597 -0.0027,2-1',
  '2-amino-N-ethyl-acetamide|C4H10N2O|4961971|3d|17|16|O 0.1564 -1.191 0.1611|N -0.6338 0.9856 -0.0177|N 2.7105 -0.2996 -0.3098|C -2.041 0.6706 -0.1165,1-1|C 0.3546 0.0211 0.1138,0-2,1-1|C 1.7339 0.6373 0.2269,2-1,4-1|C -2.2805 -0.824 -0.0578,3-1|H -2.5523 1.1806 0.7057,3-1|H -2.4078 1.0885 -1.059,3-1|H -0.3731 1.9671 -0.0361,1-1|H 1.9419 0.843 1.2813,5-1|H 1.7891 1.578 -0.3292,5-1|H -1.842 -1.3613 -0.905,6-1|H -1.9901 -1.2666 0.9005,6-1|H -3.3615 -0.9967 -0.1373,6-1|H 2.491 -0.5101 -1.2825,2-1|H 2.659 -1.1828 0.1963,2-1',
  '2-amino-N-formyl-acetamide|C3H6N2O2|18369938|3d|13|12|O 0.7007 -1.384 -0.0014|O -3.0576 0.3049 -0.0027|N -0.7412 0.4463 0.0059|N 2.9106 0.1697 -0.0018|C 1.6269 0.8558 -0.0034,3-1|C 0.512 -0.1703 0.0060,0-2,2-1,4-1|C -1.9514 -0.2224 -0.0025,1-2,2-1|H 1.5347 1.4862 -0.8937,4-1|H 1.5408 1.4838 0.889,4-1|H -0.7801 1.4623 0.0109,2-1|H 3.661 0.8594 -0.0096,3-1|H 3.0129 -0.3669 -0.8626,3-1|H -1.8311 -1.3175 -0.0086,6-1',
  '2-amino-N-formyl-propionamide|C4H8N2O2|17948845|3d|16|15|O -0.2936 1.4218 -0.7044|O 3.2699 -0.4198 0.221|N -2.4889 0.5721 0.7378|N 0.9518 -0.3097 0.2299|C -1.4626 -0.4061 0.3827,2-1|C -1.9663 -1.3567 -0.6966,4-1|C -0.2327 0.3504 -0.1045,0-2,3-1,4-1|C 2.2224 0.148 -0.0659,1-2,3-1|H -1.2116 -0.9812 1.2814,4-1|H -2.2274 -0.8179 -1.6148,5-1|H -2.8521 -1.905 -0.3582,5-1|H -1.1952 -2.0899 -0.9576,5-1|H -2.1676 1.1343 1.5252,2-1|H -3.3269 0.0878 1.0577,2-1|H 0.8918 -1.1956 0.7245,3-1|H 2.2129 1.1095 -0.6038,7-1',
  '2-amino-N-glycyl-acetamide|C4H9N3O2|20191232|3d|18|17|O -1.4023 1.3055 0.0052|O 1.4024 1.3053 0|N 0 -0.5579 -0.0062|N -3.6457 -0.2008 -0.0064|N 3.6456 -0.2007 0.0022|C -2.3767 -0.9136 0.0096,3-1|C 2.3768 -0.9138 0.0019,4-1|C -1.2398 0.0881 -0.0010,0-2,2-1,5-1|C 1.2398 0.0879 -0.0054,1-2,2-1,6-1|H -2.3034 -1.538 0.9059,5-1|H -2.2989 -1.5512 -0.8767,5-1|H 2.3029 -1.5556 -0.8819,6-1|H 2.2995 -1.5338 0.9006,6-1|H 0 -1.5753 -0.0085,2-1|H -3.7422 0.3453 0.849,3-1|H -4.4105 -0.8746 0.0024,3-1|H 3.741 0.3286 -0.8638,4-1|H 4.4106 -0.8744 0.0056,4-1',
  '2-amino-N-hydroxy-N-(2-hydroxyethyl)ethanamine oxide|C4H12N2O3|17976801|3d|21|20|O -0.1408 -0.421 1.4511|O -0.3656 1.2303 -0.0642|O -2.7951 0.8352 -0.2047|N -0.1106 -0.1039 0.0548,0-1,1-1|N 3.6234 -0.0121 -0.2883|C 1.221 -0.4453 -0.4979,3-1|C -1.1917 -0.8923 -0.6212,3-1|C 2.3016 0.3618 0.1982,4-1,5-1|C -2.5423 -0.5527 -0.0279,2-1,6-1|H 1.3575 -1.5218 -0.3427,5-1|H 1.1837 -0.2274 -1.5715,5-1|H -1.1418 -0.6174 -1.6806,6-1|H -0.9495 -1.9514 -0.4879,6-1|H 2.1567 1.4349 0.0316,7-1|H 2.2785 0.1998 1.2808,7-1|H -3.3286 -1.1147 -0.5411,8-1|H -2.5933 -0.7821 1.0407,8-1|H -0.0806 0.4755 1.8229,0-1|H 4.3265 0.5809 0.1506,4-1|H 3.6838 0.1664 -1.29,4-1|H -3.6726 1.0156 0.1734,2-1',
  '2-amino-N-hydroxy-N-methyl-acetamide|C3H8N2O2|434284|3d|15|14|O -1.4127 -1.4844 0.0016|O 0.5382 1.5127 0.0028|N -1.0578 -0.1301 4.0E-4,0-1|N 2.6158 -0.1802 -0.0042|C 1.2885 -0.7807 4.0E-4,3-1|C 0.2384 0.3176 0.0039,1-2,2-1,4-1|C -2.2104 0.7451 -0.0048,2-1|H 1.1574 -1.4088 -0.8864,4-1|H 1.1654 -1.3947 0.898,4-1|H -2.8026 0.54 -0.9013,6-1|H -1.9132 1.7967 0.0010,6-1|H -2.8148 0.533 0.8817,6-1|H 2.751 0.3432 -0.8686,3-1|H 3.3189 -0.9182 -0.0093,3-1|H -1.5351 -1.6366 -0.951,0-1',
  '2-amino-N-hydroxy-N-methyl-propionamide|C4H10N2O2|20666708|3d|18|17|O 0.0956 -1.6588 0.3198|O -1.4175 1.4907 -0.4358|N -1.2506 0.144 -0.094,1-1|N 1.5526 1.0054 1.0563|C 1.1926 0.4127 -0.23,3-1|C -0.0303 -0.4696 0.0171,0-2,2-1,4-1|C 2.3712 -0.397 -0.7622,4-1|C -2.5137 -0.5273 0.1288,2-1|H 0.9567 1.2 -0.953,4-1|H 2.6861 -1.1745 -0.0565,6-1|H 2.1009 -0.8963 -1.6992,6-1|H 3.234 0.2484 -0.9602,6-1|H 0.8054 1.6247 1.3683,3-1|H 2.3781 1.5929 0.9439,3-1|H -3.0401 -0.0227 0.944,7-1|H -2.3665 -1.5786 0.3879,7-1|H -3.1125 -0.4581 -0.7839,7-1|H -1.4789 1.892 0.4479,1-1',
  '2-amino-N-methoxy-N-methyl-acetamide|C4H10N2O2|10329278|3d|18|17|O -1.4783 -0.7834 -0.5473|O 1.1774 1.4636 0.3231|N -0.7828 0.3865 -0.1878,0-1|N 2.7345 -0.6897 0.0191|C 0.5798 0.4323 0.0083,1-2,2-1|C 1.308 -0.885 -0.206,3-1,4-1|C -1.6534 1.5394 -0.0457,2-1|C -1.8852 -1.4637 0.6363,0-1|H 1.1322 -1.237 -1.2272,5-1|H 0.9391 -1.6316 0.5008,5-1|H -2.3462 1.3657 0.7818,6-1|H -2.2208 1.6659 -0.972,6-1|H -1.078 2.4466 0.1549,6-1|H 3.1044 -0.0425 -0.6764,3-1|H 3.2225 -1.572 -0.1304,3-1|H -2.8082 -1.017 1.0178,7-1|H -1.1201 -1.4465 1.4186,7-1|H -2.0907 -2.5055 0.3755,7-1',
  '2-amino-N-methoxy-acetamide|C3H8N2O2|11310506|3d|15|14|O -1.8639 0.3437 -0.1529|O 0.62 1.3768 -0.0010|N -0.7286 -0.4803 -0.2671,0-1|N 2.7545 -0.2157 0.4777|C 1.6575 -0.7705 -0.3014,3-1|C 0.4786 0.1669 -0.1711,1-2,2-1,4-1|C -2.9181 -0.421 0.4158,0-1|H 1.9337 -0.8354 -1.3581,4-1|H 1.4048 -1.7711 0.0627,4-1|H -0.8678 -1.4802 -0.3641,2-1|H 3.5686 -0.8231 0.3928,3-1|H 2.5067 -0.2147 1.4667,3-1|H -3.7865 0.2314 0.5418,6-1|H -2.6272 -0.8071 1.3981,6-1|H -3.1958 -1.2451 -0.2491,6-1',
  '2-amino-N-methyl-acetamide|C3H8N2O|89675|3d|14|13|O 0.0295 -1.3508 0.1085|N -1.1554 0.6426 -0.018|N 2.374 0.0202 -0.2959|C 1.2329 0.7388 0.2531,2-1|C -0.0041 -0.1223 0.1003,0-2,1-1,3-1|C -2.4769 0.0715 -0.148,1-1|H 1.3842 0.9522 1.3158,3-1|H 1.1101 1.6849 -0.2829,3-1|H -1.087 1.655 0.0251,1-1|H -3.0336 0.6572 -0.8833,5-1|H -2.9742 0.1374 0.8228,5-1|H -2.4235 -0.9728 -0.465,5-1|H 2.538 -0.8274 0.2464,2-1|H 3.2131 0.5889 -0.1882,2-1',
  '2-amino-N-methyl-acetimidic acid methyl ester|C4H10N2O|44784852|3d|17|16|O -0.8608 -0.8471 0.5028|N 2.4103 0.4136 0.0971|N -0.2568 1.2834 -0.216|C 1.3939 -0.6037 -0.1252,1-1|C 0.0486 0.0559 0.0278,0-1,2-2,3-1|C -1.1075 -2.0177 -0.2886,0-1|C -1.6278 1.7155 0.0020,2-1|H 1.482 -1.0054 -1.1385,3-1|H 1.5187 -1.412 0.6016,3-1|H 2.3628 0.7419 1.0612,1-1|H 3.3339 -0.0035 -0.0122,1-1|H -2.1771 -2.2389 -0.2411,5-1|H -0.5536 -2.8602 0.1338,5-1|H -0.8285 -1.8644 -1.3358,5-1|H -1.9175 1.6054 1.0521,6-1|H -2.3264 1.1586 -0.6309,6-1|H -1.7172 2.7748 -0.2576,6-1',
  '2-amino-N-methyl-propionamide|C4H10N2O|541493|3d|17|16|O -0.3912 1.2657 -0.7363|N -1.3269 -0.5311 0.3943|N 1.9989 0.8167 0.5644|C 1.078 -0.3035 0.3886,2-1|C -0.2705 0.2506 -0.0535,0-2,1-1,3-1|C 1.6191 -1.2722 -0.6555,3-1|C -2.7074 -0.2262 0.0979,1-1|H 0.9745 -0.8193 1.3496,3-1|H 2.5996 -1.6619 -0.3613,5-1|H 1.7214 -0.7927 -1.6361,5-1|H 0.942 -2.1244 -0.78,5-1|H -1.1382 -1.3444 0.9727,1-1|H 1.6131 1.4813 1.2338,2-1|H 2.1116 1.32 -0.3147,2-1|H -3.1275 0.3181 0.9472,6-1|H -3.2471 -1.1666 -0.0369,6-1|H -2.7872 0.383 -0.8058,6-1',
  '2-amino-N-methyl-propionohydrazide|C4H11N3O|20209001|3d|19|18|O 0.0819 1.6506 0.3212|N -1.276 -0.1673 -0.0971|N 1.5692 -0.9961 1.0597|N -1.389 -1.5129 -0.4377,1-1|C 1.2045 -0.4042 -0.2267,2-1|C -0.0376 0.4588 0.0203,0-2,1-1,4-1|C 2.3682 0.4225 -0.769,4-1|C -2.5212 0.5487 0.1293,1-1|H 0.9939 -1.1941 -0.9539,4-1|H 3.2398 -0.2103 -0.9687,6-1|H 2.6743 1.2063 -0.0666,6-1|H 2.0851 0.9145 -1.7061,6-1|H 2.4064 -1.5669 0.9486,2-1|H 0.8318 -1.6311 1.3639,2-1|H -3.1237 0.5144 -0.7837,7-1|H -2.3387 1.5937 0.393,7-1|H -3.0659 0.0675 0.9474,7-1|H -1.9045 -1.9736 0.3111,3-1|H -1.9746 -1.5681 -1.2699,3-1',
  '2-amino-N-methylol-propionamide|C4H10N2O2|19376208|3d|18|17|O 0.0843 1.2373 0.8237|O -2.883 -0.4951 0.5162|N -0.9116 -0.2065 -0.6961|N 1.6758 -1.455 0.508|C 1.4852 -0.3192 -0.3906,3-1|C 0.1643 0.3302 -0.0021,0-2,2-1,4-1|C 2.652 0.65 -0.2455,4-1|C -2.2671 0.2583 -0.5136,1-1,2-1|H 1.4405 -0.6699 -1.4279,4-1|H 2.7654 1.0018 0.7866,6-1|H 3.5943 0.1801 -0.5477,6-1|H 2.4977 1.5329 -0.8757,6-1|H -0.7585 -0.9779 -1.3388,2-1|H 2.5594 -1.9164 0.2946,3-1|H 0.9473 -2.1486 0.3419,3-1|H -2.8097 0.1056 -1.4502,7-1|H -2.2718 1.3175 -0.2409,7-1|H -3.795 -0.169 0.6019,1-1',
  '2-amino-N-nitroso-acetamide|C2H5N3O2|21546651|3d|12|11|O -0.6233 -1.4921 0.0025|O 2.8748 0.5182 0.136|N -2.6451 0.5009 0.58|N 0.6773 0.4241 -0.1495|N 1.921 -0.2665 0.1404,1-2,3-1|C -1.6954 0.5981 -0.5188,2-1|C -0.5093 -0.2827 -0.1906,0-2,3-1,5-1|H -1.4 1.6406 -0.6708,5-1|H -2.1463 0.2317 -1.4464,5-1|H 0.7497 1.4225 -0.3133,3-1|H -3.464 1.0698 0.3685,2-1|H -2.2352 0.9011 1.4234,2-1',
  '2-aminoacetaldehyde|C2H5NO|363|3d|9|8|O -1.3539 0.5578 -8.0E-4|N 1.3705 0.633 6.0E-4|C 0.7404 -0.6769 -0.0011,1-1|C -0.7569 -0.5139 0.0013,0-2,2-1|H 1.0303 -1.2453 -0.8893,2-1|H 1.0261 -1.2368 0.8937,2-1|H 1.1402 1.1257 -0.8617,1-1|H 2.3835 0.5199 -0.0022,1-1|H -1.3235 -1.4614 0.0049,3-1',
  '2-aminoacetamide|C2H6N2O|69020|3d|11|10|O -0.536 -1.3002 -0.0666|N 1.8863 -0.0696 0.2138|N -1.6122 0.7166 0.1617|C 0.7639 0.7249 -0.2633,1-1|C -0.502 -0.0717 -0.0455,0-2,2-1,3-1|H 0.7229 1.6775 0.2738,3-1|H 0.8663 0.9254 -1.3341,3-1|H 1.81 -0.2 1.2221,1-1|H 2.7523 0.4461 0.0619,1-1|H -2.5248 0.3011 0.3165,2-1|H -1.5676 1.7306 0.1646,2-1',
  '2-aminoacetamidine|C2H7N3|4152891|3d|12|11|N 1.8116 0.0223 0.4711|N -1.1131 1.1816 0.1353|N -1.0812 -1.1701 0.1509|C 0.8948 -0.0052 -0.6593,0-1|C -0.5121 -0.0286 -0.098,1-1,2-2,3-1|H 1.0705 -0.8975 -1.268,3-1|H 1.0354 0.8784 -1.2896,3-1|H 1.6903 0.8916 0.99,0-1|H 2.7707 0.0331 0.126,0-1|H -2.0518 1.2335 0.5159,1-1|H -0.6432 2.0599 -0.0574,1-1|H -0.4535 -1.9451 -0.0871,2-1',
  '2-aminoacetic acid 1,1-dihydroxyethyl ester|C4H9NO4|19594121|3d|18|17|O 0.1692 0.7178 5.0E-4|O 1.6806 -0.7224 1.1795|O 1.6776 -0.7228 -1.1809|O -0.9796 -1.2809 0.0026|N -3.3674 0.0292 -0.0062|C 1.4443 0.0407 -6.0E-4,0-1,1-1,2-1|C 2.4937 1.1493 -0.0022,5-1|C -2.1624 0.8469 0.0051,4-1|C -0.9559 -0.0579 0.0021,0-1,3-2,7-1|H 2.3913 1.7864 -0.8878,6-1|H 3.5072 0.7331 -0.0033,6-1|H 2.3935 1.7869 0.8832,6-1|H -2.1388 1.4875 -0.8813,7-1|H -2.1449 1.4592 0.9113,7-1|H 1.0506 -1.4622 1.1666,1-1|H 1.0477 -1.4627 -1.1661,2-1|H -3.4125 -0.5022 -0.8751,4-1|H -4.1861 0.6365 -0.0052,4-1',
  '2-aminoacetic acid 1-hydroxyethyl ester|C4H9NO3|19382949|3d|17|16|O 0.3949 0.5828 -0.1419|O 2.0262 -1.0246 -0.7636|O -0.8619 -1.1916 0.6266|N -3.1711 0.0666 -0.0816|C 1.6115 -0.0904 0.226,0-1,1-1|C 2.6957 0.9656 0.3562,4-1|C -1.9247 0.7753 -0.3373,3-1|C -0.7707 -0.0837 0.1156,0-1,2-2,6-1|H 1.5002 -0.6035 1.1892,4-1|H 2.8384 1.4918 -0.5946,5-1|H 3.6547 0.5123 0.6263,5-1|H 2.4252 1.7145 1.1074,5-1|H -1.8265 0.9815 -1.4071,6-1|H -1.9141 1.7115 0.2282,6-1|H -3.2064 -0.7797 -0.6489,3-1|H -3.9545 0.6427 -0.387,3-1|H 1.5553 -1.8564 -0.5856,1-1',
  '2-aminoacetic acid 2,2-dihydroxyethyl ester|C4H9NO4|42629247|3d|18|17|O 0.1127 0.3291 0.225|O -3.3809 -0.7277 0.1465|O -2.4142 1.2807 -0.5628|O 1.548 -1.3726 -0.3764|N 3.708 0.2456 -0.0106|C -1.0042 -0.5451 0.0318,0-1|C -2.3053 0.184 0.3323,1-1,2-1,5-1|C 2.3953 0.8276 0.2315,4-1|C 1.3406 -0.2215 -0.0173,0-1,3-2,7-1|H -1.006 -0.8911 -1.0097,5-1|H -0.9079 -1.4214 0.6843,5-1|H -2.3002 0.5603 1.3615,6-1|H 2.3268 1.1739 1.267,7-1|H 2.2339 1.6634 -0.4554,7-1|H -4.1275 -0.3981 0.675,1-1|H -3.0118 1.9276 -0.1509,2-1|H 3.8824 -0.4987 0.664,4-1|H 4.4248 0.9506 0.157,4-1',
  '2-aminoacetic acid 2-aminoethyl ester|C4H10N2O2|10171242|3d|18|17|O -0.151 0.5075 6.0E-4|O 1.1653 -1.3858 -6.0E-4|N -3.7713 -0.196 -0.0068|N 3.4328 0.1235 0.0044|C -1.3262 -0.3095 0.0046,0-1|C -2.5492 0.5938 0.0066,2-1,4-1|C 2.1623 0.8356 -0.0070,3-1|C 1.0372 -0.1691 -0.0017,0-1,1-2,6-1|H -1.3231 -0.9453 -0.8892,4-1|H -1.3209 -0.9448 0.8987,4-1|H -2.5335 1.2387 0.8923,5-1|H -2.5232 1.2606 -0.8629,5-1|H 2.0862 1.4593 0.8883,6-1|H 2.0906 1.4566 -0.9046,6-1|H -3.8013 -0.7699 -0.8486,2-1|H -4.5766 0.4267 -0.0569,2-1|H 4.1967 0.7984 -1.0E-4,3-1|H 3.5301 -0.4171 -0.8545,3-1',
  '2-aminoacetic acid 2-hydroxyethyl ester|C4H9NO3|12603040|3d|17|16|O -0.3328 -0.2083 0.2392|O -2.9327 -0.9146 -0.5358|O 1.2531 1.3715 -0.3147|N 3.2481 -0.4677 -0.0761|C -1.3622 0.7764 0.1004,0-1|C -2.704 0.1349 0.3968,1-1,4-1|C 1.8909 -0.9235 0.1902,3-1|C 0.9396 0.2314 0,0-1,2-2,6-1|H -1.1798 1.6005 0.7987,4-1|H -1.3494 1.1519 -0.9294,4-1|H -3.5152 0.8624 0.3068,5-1|H -2.7227 -0.2996 1.4012,5-1|H 1.6291 -1.7191 -0.5134,6-1|H 1.8154 -1.291 1.2178,6-1|H 3.8953 -1.2447 0.052,3-1|H 3.5142 0.2362 0.6119,3-1|H -2.1971 -1.5451 -0.4519,1-1',
  '2-aminoacetic acid 2-ketoethyl ester|C4H7NO3|21984875|3d|15|14|O -0.3434 -0.2092 1.0E-4|O 1.3012 1.4073 0.0028|O -2.9525 -0.9969 0.0015|N 3.2493 -0.4964 -0.0064|C 1.869 -0.9605 0.0047,3-1|C 0.9496 0.2353 0.0021,0-1,1-2,4-1|C -1.3467 0.8117 -0.0012,0-1|C -2.7265 0.2086 -0.0034,2-2,6-1|H 1.6742 -1.5709 -0.882,4-1|H 1.6878 -1.5459 0.9107,4-1|H -1.2474 1.4291 -0.9,6-1|H -1.25 1.4293 0.8977,6-1|H 3.4355 0.0038 -0.8752,3-1|H 3.8749 -1.3011 -0.0058,3-1|H -3.5562 0.9359 -0.0085,7-1',
  '2-aminoacetic acid [hydroxy(ureido)methyl] ester|C4H9N3O4|23348738|3d|20|19|O 0.5403 -0.1372 0.5612|O -0.3238 -2.2911 0.0802|O 2.0163 -0.4793 -1.1778|O -2.1717 1.2509 -1.0611|N -1.7545 -0.4908 0.4194|N 3.9496 0.9411 0.1123|N -3.6867 0.7409 0.5885|C -0.4707 -0.8914 -0.1221,0-1,1-1,4-1|C 2.6637 0.8099 0.7835,5-1|C 1.7398 -0.0093 -0.0826,0-1,2-2,8-1|C -2.5025 0.5563 -0.1015,3-2,4-1,6-1|H -0.4683 -0.6723 -1.1969,7-1|H -2.0997 -0.9777 1.2402,4-1|H 2.7964 0.3104 1.7478,8-1|H 2.226 1.8014 0.9313,8-1|H 0.2854 -2.616 -0.6043,1-1|H 4.3838 0.0232 0.0216,5-1|H 4.5782 1.4933 0.6944,5-1|H -3.9407 0.1556 1.3771,6-1|H -4.3404 1.4702 0.3243,6-1',
  '2-aminoacetic acid acetyl ester|C4H7NO3|13153876|3d|15|14|O -0.4211 0.6626 1.0E-4|O 0.807 -1.3066 0.0021|O -1.7922 -1.2124 -6.0E-4|N 3.1359 0.092 -0.0058|C 1.9009 0.8639 0.0048,3-1|C 0.7266 -0.0859 0.0016,0-1,1-2,4-1|C -1.6137 -0.0013 -9.0E-4,0-1,2-2|C -2.7434 0.9877 -0.0014,6-1|H 1.8548 1.4891 -0.8917,4-1|H 1.8599 1.4892 0.9014,4-1|H -2.6907 1.6089 -0.8991,7-1|H -3.6967 0.4516 -0.0043,7-1|H -2.6942 1.6059 0.8985,7-1|H 3.2074 -0.4515 0.8538,3-1|H 3.9312 0.7295 -0.0023,3-1',
  '2-aminoacetic acid amino ester|C2H6N2O2|3026227|3d|12|11|O -1.1263 0.7555 -4.0E-4|O -0.0666 -1.3044 0.0030|N 2.3738 -0.1043 -0.0058|N -2.3475 -0.0344 -0.0033,0-1|C 1.2077 0.7681 0.0047,2-1|C -0.0411 -0.0805 0.0018,0-1,1-2,4-1|H 1.2142 1.4085 -0.8823,4-1|H 1.2186 1.381 0.9107,4-1|H 3.2197 0.4646 -0.0050,2-1|H 2.3946 -0.6378 -0.8743,2-1|H -2.8173 0.3516 -0.821,3-1|H -2.8209 0.351 0.8125,3-1',
  '2-aminoacetic acid aminomethyl ester|C3H8N2O2|23348740|3d|15|14|O -0.7032 0.4714 -9.0E-4|O 0.6646 -1.3855 -0.0016|N 2.8897 0.1857 0.0065|N -3.0898 0.4127 0.0030|C 1.6001 0.8625 -0.0052,2-1|C 0.5032 -0.1726 -0.0017,0-1,1-2,4-1|C -1.8646 -0.3742 0,0-1,3-1|H 1.5044 1.4968 0.881,4-1|H 1.514 1.4684 -0.9118,4-1|H -1.8453 -1.0114 -0.8911,6-1|H -1.8448 -1.0046 0.8954,6-1|H 2.9943 -0.3369 0.8756,2-1|H 3.6347 0.8813 0.0053,2-1|H -3.8934 -0.2122 -0.0443,3-1|H -3.1229 0.9842 -0.84,3-1',
  '2-aminoacetic acid carbamoyl ester|C3H6N2O3|20432275|3d|14|13|O -0.4253 0.6773 0.0014|O 0.7789 -1.3074 0.0013|O -1.8085 -1.1805 -9.0E-4|N 3.1244 0.0626 -0.0044|N -2.6517 0.9515 -0.0021|C 1.8989 0.8496 0.0025,3-1|C 0.7131 -0.0858 0.0020,0-1,1-2,5-1|C -1.6298 0.0327 0,0-1,2-2,4-1|H 1.8651 1.4786 0.8969,5-1|H 1.861 1.4721 -0.8961,5-1|H 3.1887 -0.4786 0.8573,3-1|H 3.9274 0.6905 -0.0025,3-1|H -3.6236 0.6607 -0.0039,4-1|H -2.4656 1.9487 -0.0020,4-1',
  '2-aminoacetic acid chloromethyl ester|C3H6ClNO2|21545316|3d|13|12|Cl 3.2986 0.4872 0.0181|O 0.6884 0.4157 -0.0128|O -0.7443 -1.3912 0.0045|N -2.9119 0.258 0.0141|C -1.5993 0.8886 -0.0081,3-1|C -0.5399 -0.1849 -0.0038,1-1,2-2,4-1|C 1.8083 -0.4735 -0.012,0-1,1-1|H -1.4766 1.5242 0.8737,4-1|H -1.4963 1.4858 -0.9188,4-1|H 1.7931 -1.1069 0.8799,6-1|H 1.8114 -1.0811 -0.9218,6-1|H -3.6319 0.9795 0.0122,3-1|H -3.0305 -0.2554 0.8869,3-1',
  '2-aminoacetic acid cyano ester|C3H4N2O2|22401763|3d|11|10|O 0.6253 0.7974 8.0E-4|O -0.363 -1.292 -2.0E-4|N -2.8463 -0.1762 4.0E-4|N 2.8932 -0.2361 -5.0E-4|C -1.7106 0.7357 -0.0011,2-1|C -0.434 -0.0698 5.0E-4,0-1,1-2,4-1|C 1.8353 0.241 1.0E-4,0-1,3-3|H -1.7409 1.367 -0.894,4-1|H -1.7403 1.3564 0.899,4-1|H -2.8509 -0.7187 -0.8628,2-1|H -3.711 0.3634 -0.0020,2-1',
  '2-aminoacetic acid ethyl ester|C4H9NO2|12176|3d|16|15|O -0.7074 0.4548 -8.0E-4|O 0.6788 -1.3881 -0.0019|N 2.8882 0.2049 0.0070|C -1.8513 -0.4055 0.0011,0-1|C 1.592 0.869 -0.0055,2-1|C -3.1057 0.442 0.0024,3-1|C 0.5053 -0.177 -0.0023,0-1,1-2,4-1|H -1.8333 -1.0388 -0.8929,3-1|H -1.8309 -1.0379 0.8956,3-1|H 1.4916 1.4888 0.8902,4-1|H 1.4982 1.4876 -0.9027,4-1|H -4.0015 -0.1853 0.0039,5-1|H -3.1291 1.0942 0.8816,5-1|H -3.1315 1.0934 -0.8773,5-1|H 3.6263 0.9078 0.0039,2-1|H 3.0067 -0.331 -0.8522,2-1',
  '2-aminoacetic acid ethylamino ester|C4H10N2O2|21838628|3d|18|17|O -0.1517 0.5971 0.1164|O 1.0751 -1.3636 -0.0182|N -1.303 -0.2934 0.1534,0-1|N 3.4036 0.0407 -0.092|C -2.4473 0.5715 -0.0922,2-1|C -3.7446 -0.2191 -0.0849,4-1|C 2.1693 0.8096 -0.0093,3-1|C 0.9986 -0.1427 0.0268,0-1,1-2,6-1|H -2.5002 1.3602 0.6676,4-1|H -2.34 1.0578 -1.0688,4-1|H -4.5933 0.4443 -0.28,5-1|H -3.7386 -0.9958 -0.857,5-1|H -3.9082 -0.7011 0.8848,5-1|H -1.3091 -0.5678 1.1363,2-1|H 2.1707 1.4188 0.8993,6-1|H 2.0789 1.4505 -0.8911,6-1|H 3.5167 -0.5172 0.7538,3-1|H 4.1972 0.6798 -0.1154,3-1',
  '2-aminoacetic acid formyloxymethyl ester|C4H7NO4|21653443|3d|16|15|O -0.0813 0.2325 -0.9329|O 1.6833 -0.8421 0.2947|O -1.1682 -1.2251 0.4864|O 2.7184 1.2262 0.1862|N -3.3393 0.4152 0.596|C -2.2215 0.8494 -0.2305,4-1|C -1.1268 -0.1856 -0.1575,0-1,2-2,5-1|C 1.0615 -0.6376 -0.9845,0-1,1-1|C 2.4739 0.1671 0.7421,1-1,3-2|H -2.547 0.9616 -1.2688,5-1|H -1.8366 1.801 0.1474,5-1|H 0.7534 -1.6141 -1.3752,7-1|H 1.7819 -0.2196 -1.697,7-1|H -3.734 -0.4438 0.2143,4-1|H -4.0825 1.1112 0.5493,4-1|H 2.8813 -0.1192 1.724,8-1',
  '2-aminoacetic acid glycyl ester|C4H8N2O3|20177|3d|17|16|O 0 -0.6208 -8.0E-4|O 1.2972 1.3037 -0.0015|O -1.2972 1.3039 0.0026|N 3.5747 -0.176 0.0027|N -3.5748 -0.1763 -0.0049|C 2.3133 -0.9042 -0.0025,3-1|C -2.3132 -0.9039 0.0050,4-1|C 1.1734 0.0867 -0.0022,0-1,1-2,5-1|C -1.1734 0.0869 0.0016,0-1,2-2,6-1|H 2.2503 -1.518 -0.9057,5-1|H 2.2452 -1.537 0.8873,5-1|H -2.2483 -1.5359 -0.8853,6-1|H -2.2539 -1.5229 0.9049,6-1|H 4.3471 -0.8411 0.0040,3-1|H 3.6598 0.3553 0.8687,3-1|H -3.6215 0.4256 -0.8261,4-1|H -3.6274 0.4378 0.8068,4-1',
  '2-aminoacetic acid methyl ester|C3H7NO2|69221|3d|13|12|O -1.1365 -0.6987 -9.0E-4|O -0.029 1.324 0.0027|N 2.386 0.0643 -0.0059|C 1.1985 -0.7788 0.0051,2-1|C -0.027 0.1005 0.0019,0-1,1-2,3-1|C -2.392 -0.0113 -0.0030,0-1|H 1.1886 -1.4058 -0.8912,3-1|H 1.194 -1.4053 0.9018,3-1|H 3.2174 -0.5255 -0.0029,2-1|H 2.4259 0.6109 0.8538,2-1|H -3.1892 -0.7595 -0.0050,5-1|H -2.4854 0.6038 -0.903,5-1|H -2.489 0.6028 0.8975,5-1',
  '2-aminoacetic acid methylol ester|C3H7NO3|20470502|3d|14|13|O 0.6572 0.8247 -0.1792|O 2.5505 -0.311 0.691|O -0.3281 -1.2567 -0.3118|N -2.7769 -0.1919 0.2248|C -1.6506 0.7298 0.1702,3-1|C -0.3947 -0.048 -0.1343,0-1,2-2,4-1|C 1.9426 0.2532 -0.4607,0-1,1-1|H -1.816 1.4746 -0.6138,4-1|H -1.5366 1.2238 1.1394,4-1|H 2.585 1.0665 -0.8106,6-1|H 1.8866 -0.4906 -1.2642,6-1|H -2.9189 -0.6138 -0.6924,3-1|H -3.6286 0.3293 0.4294,3-1|H 2.2261 -1.2243 0.7665,1-1',
  '2-aminoacetic acid nitro ester|C2H4N2O4|23089450|3d|12|11|O 0.4301 0.7131 -0.0016|O -0.7612 -1.2932 -0.0023|O 1.6222 -1.1441 6.0E-4|O 2.7063 0.7995 0.0035|N -3.1113 0.0571 0.0082|N 1.7029 0.0853 6.0E-4,0-1,2-1,3-2|C -1.8921 0.8541 -0.0056,4-1|C -0.6969 -0.0718 -0.0034,0-1,1-2,6-1|H -1.8573 1.4949 0.8804,6-1|H -1.8664 1.4653 -0.9124,6-1|H -3.9193 0.6785 0.0087,4-1|H -3.1637 -0.4732 0.8774,4-1',
  '2-aminoacetic acid ureidomethyl ester|C4H9N3O3|23348734|3d|19|18|O -0.5055 -0.086 -0.4081|O -2.1472 1.2628 0.488|O 2.4576 -0.4377 1.3447|N 1.7468 0.4805 -0.6684|N -4.0217 -0.6782 0.1136|N 3.8028 -0.5342 -0.5145|C 0.4592 0.9536 -0.2072,0-1,3-1|C -2.6577 -0.9864 -0.293,4-1|C -1.7805 0.2077 -0.0115,0-1,1-2,7-1|C 2.646 -0.1821 0.1565,2-2,3-1,5-1|H 0.5195 1.2108 0.8555,6-1|H 0.1939 1.831 -0.8052,6-1|H -2.6304 -1.2136 -1.3628,7-1|H -2.2894 -1.8411 0.2819,7-1|H 1.988 0.6138 -1.6456,3-1|H -4.619 -1.4822 -0.0756,4-1|H -4.3857 0.0833 -0.4582,4-1|H 3.9383 -0.3133 -1.4953,5-1|H 4.5547 -1.0258 -0.0431,5-1',
  '2-aminoacetic acid vinyl ester|C4H7NO2|19851301|3d|14|13|O -0.6711 0.6719 -0.2229|O 0.4791 -1.341 -0.0524|N 2.8446 -0.0231 0.1892|C 1.6457 0.7915 0.0458,2-1|C 0.4454 -0.1175 -0.0751,0-1,1-2,3-1|C -1.8496 -0.0366 -0.3554,0-1|C -2.8941 0.0548 0.4706,5-2|H 1.5262 1.4365 0.9213,3-1|H 1.7246 1.3989 -0.8604,3-1|H 2.7978 -0.5506 1.0605,2-1|H 3.6574 0.5862 0.2727,2-1|H -1.8433 -0.6773 -1.2275,5-1|H -3.7893 -0.5306 0.2943,6-1|H -2.8693 0.713 1.3318,6-1',
  '2-aminoacetic acid|C2H5NO2|750|3d|10|9|O -1.6487 0.6571 -0.0104|O -0.4837 -1.2934 -5.0E-4|N 1.9006 -0.0812 -0.0090|C 0.7341 0.7867 0.0079,2-1|C -0.5023 -0.0691 0.012,0-1,1-2,3-1|H 0.7326 1.4215 -0.8824,3-1|H 0.7464 1.4088 0.9069,3-1|H 1.8743 -0.6844 -0.8301,2-1|H 1.8887 -0.6969 0.8031,2-1|H -2.4447 0.0839 -0.026,0-1',
  '2-aminoacetimidic acid ethyl ester|C4H10N2O|541762|3d|17|16|O 0.5653 0.3358 -0.2178|N -2.3365 0.9819 0.5815|N -0.6015 -1.6514 0.2038|C 1.7907 -0.2986 0.1713,0-1|C -1.7772 0.353 -0.6044,1-1|C -0.5646 -0.4174 -0.1767,0-1,2-2,4-1|C 2.9239 0.6968 0.0423,3-1|H 1.7221 -0.6278 1.2141,3-1|H 1.9907 -1.1532 -0.4848,3-1|H -1.4965 1.1076 -1.3455,4-1|H -2.5025 -0.3266 -1.0622,4-1|H 3.8767 0.2453 0.3324,6-1|H 3.0033 1.059 -0.988,6-1|H 2.7411 1.5728 0.6735,6-1|H -2.6608 0.2654 1.2303,1-1|H -3.1631 1.5181 0.3202,1-1|H 0.3131 -2.0171 0.4677,2-1',
  '2-aminoacetimidic acid methoxymethyl ester|C4H10N2O2|22894576|3d|18|17|O -0.0732 -0.1684 -0.939|O -2.0359 -0.0975 0.444|N 2.3383 1.3321 0.2641|N 0.6049 -1.2014 1.0522|C 2.217 0.0196 -0.3499,2-1|C 0.8574 -0.5122 -0.0107,0-1,3-2,4-1|C -1.4285 -0.6145 -0.7384,0-1,1-1|C -2.48 1.2423 0.2777,1-1|H 2.3425 0.0794 -1.4353,4-1|H 2.978 -0.6586 0.0483,4-1|H -1.4416 -1.7098 -0.6949,6-1|H -2.0109 -0.3313 -1.6229,6-1|H 1.6679 1.9728 -0.1595,2-1|H 3.2605 1.7155 0.0598,2-1|H -2.905 1.5837 1.2254,7-1|H -3.2564 1.2954 -0.4914,7-1|H -1.6424 1.8955 0.0148,7-1|H -0.3809 -1.4589 1.1208,3-1',
  '2-aminoacetohydrazide|C2H7N3O|101426|3d|13|12|O 3.0E-4 -1.3365 0.1147|N 1.1632 0.6693 -0.0257|N -2.3509 -0.0075 -0.294|N 2.3882 0.0455 -0.1484,1-1|C -1.2249 0.7362 0.2524,2-1|C 0.0241 -0.1069 0.101,0-2,1-1,4-1|H -1.3835 0.9445 1.3147,4-1|H -1.1212 1.6871 -0.2789,4-1|H 1.1408 1.6841 -0.0202,1-1|H -2.4457 -0.8998 0.1892,2-1|H -2.1801 -0.2256 -1.2748,2-1|H 2.9741 0.393 0.6095,3-1|H 2.8099 0.3893 -1.0102,3-1',
  '2-aminoacetonitrile|C2H4N2|10901|3d|8|7|N 1.6838 0.4834 0|N -1.7524 0.2572 0|C 0.7255 -0.6147 0,0-1|C -0.6569 -0.1258 1.0E-4,1-3,2-1|H 0.8955 -1.2332 0.8874,2-1|H 0.8995 -1.2479 -0.8764,2-1|H 1.601 1.0111 -0.8686,0-1|H 2.63 0.1044 0.0086,0-1',
  '2-aminoacetyl chloride|C2H4ClNO|12675725|3d|9|8|Cl -1.9796 0.6295 0.0027|O -0.267 -1.3906 -9.0E-4|N 1.9736 0.1098 0.0039|C 0.7052 0.8261 -0.0044,2-1|C -0.4323 -0.1748 -0.0014,0-1,1-2,3-1|H 0.6376 1.4603 0.8844,3-1|H 0.6421 1.4491 -0.9015,3-1|H 2.0307 -0.5029 -0.8086,2-1|H 2.0259 -0.4926 0.8244,2-1',
  '2-aminoacrolein|C3H5NO|22078102|3d|10|9|O 1.8601 -0.0174 5.0E-4|N -0.567 -1.3831 0|C -0.5261 -0.0228 -3.0E-4,1-1|C 0.8133 0.6206 -5.0E-4,0-2,2-1|C -1.5803 0.8028 4.0E-4,2-2|H 0.8204 1.7239 -0.0015,3-1|H -1.4589 -1.8619 4.0E-4,1-1|H 0.2944 -1.9148 -3.0E-4,1-1|H -2.5917 0.4077 9.0E-4,4-1|H -1.4755 1.8828 5.0E-4,4-1',
  '2-aminoacrylamide|C3H6N2O|3332061|3d|12|11|O 1.3734 1.0798 0.3035|N -1.3698 -1.1711 0.2948|N 1.3701 -1.1235 -0.3194|C -0.746 0.0061 1.0E-4,1-1|C 0.7522 0.0585 0.0186,0-2,2-1,3-1|C -1.3799 1.1502 -0.2977,3-2|H -0.8277 -1.9741 0.5863,1-1|H -2.3813 -1.2171 0.3009,1-1|H -2.4647 1.1917 -0.3241,5-1|H -0.8503 2.0689 -0.5279,5-1|H 2.3823 -1.1929 -0.337,2-1|H 0.8562 -1.9581 -0.5822,2-1',
  '2-aminoacrylic acid methyl ester|C4H7NO2|12542075|3d|14|13|O -1.1566 0.6745 1.0E-4|O -0.5693 -1.5514 -3.0E-4|N 1.3116 1.5131 -4.0E-4|C 1.1225 0.1621 2.0E-4,2-1|C -0.2751 -0.3643 -3.0E-4,0-1,1-2,3-1|C -2.5418 0.3128 3.0E-4,0-1|C 2.1086 -0.7469 4.0E-4,3-2|H -2.7836 -0.26 -0.9001,5-1|H -3.1331 1.2324 9.0E-4,5-1|H -2.7831 -0.2606 0.9004,5-1|H 2.25 1.8931 -9.0E-4,2-1|H 0.512 2.1338 -0.0016,2-1|H 3.1484 -0.433 3.0E-4,6-1|H 1.9248 -1.816 6.0E-4,6-1',
  '2-aminoacrylic acid|C3H5NO2|123991|3d|11|10|O -1.2549 -1.2013 3.0E-4|O -1.4486 1.0623 0|N 1.3674 -1.1748 -1.0E-4|C 0.7348 0.0336 -2.0E-4,2-1|C -0.7537 0.0576 -3.0E-4,0-1,1-2,3-1|C 1.355 1.2226 3.0E-4,3-2|H 2.3789 -1.2167 2.0E-4,2-1|H 0.8235 -2.0285 -3.0E-4,2-1|H 2.4396 1.2794 7.0E-4,5-1|H 0.8194 2.1661 4.0E-4,5-1|H -2.2359 -1.2057 7.0E-4,0-1',
  '2-aminoacrylonitrile|C3H4N2|543014|3d|9|8|N -1.0942 -1.2382 1.0E-4|N 2.0271 0.0368 2.0E-4|C -0.5567 0.0126 -1.0E-4,0-1|C -1.2427 1.1628 1.0E-4,2-2|C 0.8665 0.0261 -4.0E-4,1-3,2-1|H -0.4967 -2.0558 -2.0E-4,0-1|H -2.1004 -1.3522 1.0E-4,0-1|H -2.3283 1.1643 3.0E-4,3-1|H -0.7446 2.1274 0,3-1',
  '2-aminoallylamine|C3H8N2|14718230|3d|13|12|N 1.9002 0.0203 0.3801|N -0.7504 1.3449 -0.0212|C 0.8461 -0.4448 -0.5182,0-1|C -0.5278 -0.0046 -0.07,1-1,2-1|C -1.4681 -0.9158 0.2293,3-2|H 1.0411 -0.057 -1.5251,2-1|H 0.9119 -1.5365 -0.59,2-1|H 1.734 -0.3327 1.3215,0-1|H 1.8848 1.0373 0.4401,0-1|H -0.0147 1.9873 -0.2867,1-1|H -1.6571 1.6984 0.2581,1-1|H -2.4628 -0.6135 0.5413,4-1|H -1.2676 -1.9805 0.1715,4-1',
  '2-aminoazoethylamine|C2H8N4|21477993|3d|14|13|N 2.9776 0.1734 -0.0162|N -0.7134 -0.2947 0.0086|N -1.697 0.4677 -0.0041,1-2|N -2.8195 -0.2608 -0.0103,2-1|C 1.7053 -0.5365 0.0054,0-1|C 0.5471 0.4509 0.0166,1-1,4-1|H 1.6594 -1.184 0.8884,4-1|H 1.6387 -1.1847 -0.8756,4-1|H 0.6003 1.0849 0.911,5-1|H 0.6009 1.103 -0.8648,5-1|H 3.7413 -0.4999 0.0277,0-1|H 3.0611 0.7548 0.8168,0-1|H -2.7443 -1.2706 -0.0039,3-1|H -3.7102 0.2205 -0.0203,3-1',
  '2-aminobut-1-en-1-one|C4H7NO|21905997|3d|13|12|O 2.1718 -0.8026 -0.097|N -0.0261 1.7161 -0.2217|C -1.2438 -0.2381 0.6466|C -2.0693 -0.8461 -0.4786,2-1|C 0.0182 0.4024 0.1365,1-1,2-1|C 1.1494 -0.2318 0.0142,0-2,4-2|H -1.8512 0.5015 1.1828,2-1|H -0.9972 -1.0203 1.3753,2-1|H -1.5087 -1.6241 -1.0075,3-1|H -2.9791 -1.3018 -0.0748,3-1|H -2.3679 -0.085 -1.2074,3-1|H 0.8028 2.1803 -0.5724,1-1|H -0.8954 2.2293 -0.1447,1-1',
  '2-aminobut-2-enamide|C4H8N2O|4512778|3d|15|14|O 1.4166 1.4053 0.3032|N -0.4159 -1.6237 0.3346|N 2.0783 -0.6669 -0.4147|C -0.2631 -0.2934 0.0717,1-1|C -1.2414 0.6042 -0.1497,3-2|C 1.1375 0.2471 0.0028,0-2,2-1,3-1|C -2.7121 0.3275 -0.1479,4-1|H -0.9872 1.6409 -0.3629,4-1|H -3.2021 0.9485 0.6085,6-1|H -2.9583 -0.7158 0.0633,6-1|H -3.1356 0.5822 -1.1245,6-1|H 0.3904 -2.1886 0.5687,1-1|H -1.3391 -2.0325 0.3929,1-1|H 1.8439 -1.6149 -0.69,2-1|H 3.0561 -0.406 -0.4886,2-1',
  '2-aminobut-3-en-1-ol|C4H9NO|13247016|3d|15|14|O -1.5481 -1.3653 0.096|N 0.0243 1.9673 0.036|C -0.0601 0.527 0.2854,1-1|C -1.4343 0.0283 -0.1722,0-1,2-1|C 1.0433 -0.2109 -0.4316,2-1|C 1.9748 -0.9465 0.1864,4-2|H 0.0353 0.3554 1.3649,2-1|H -2.236 0.544 0.3681,3-1|H -1.5845 0.1824 -1.2474,3-1|H 1.0808 -0.1348 -1.5161,4-1|H -0.6906 2.4481 0.5818,1-1|H -0.1977 2.1639 -0.9399,1-1|H -2.431 -1.6417 -0.2032,0-1|H 2.7439 -1.4526 -0.3868,5-1|H 1.9878 -1.0575 1.2649,5-1',
  '2-aminobut-3-en-2-ol|C4H9NO|23342157|3d|15|14|O 1.0586 0.2764 -1.2633|N 0.4376 -1.4621 0.2231|C 0.4123 -0.0207 -0.0239,0-1,1-1|C 1.2063 0.6752 1.0875,2-1|C -0.9725 0.5807 -0.096,2-1|C -2.1423 -0.0494 0.0726,4-2|H 2.2391 0.3069 1.1211,3-1|H 0.7542 0.5228 2.0743,3-1|H 1.2772 1.7546 0.9052,3-1|H -1.0161 1.6474 -0.3134,4-1|H -0.0766 -1.9514 -0.5072,1-1|H -0.0115 -1.6811 1.1109,1-1|H 1.8778 -0.2469 -1.2863,0-1|H -3.0723 0.5038 -0.0078,5-1|H -2.2118 -1.1081 0.2915,5-1',
  '2-aminobut-3-enal|C4H7NO|22078100|3d|13|12|O 1.5625 -1.2572 0.2448|N 0.2194 1.8627 0.2167|C 0.0214 0.5345 -0.3576,1-1|C -1.0265 -0.2379 0.3854,2-1|C 1.3602 -0.1795 -0.3066,0-2,2-1|C -2.1371 -0.7225 -0.1826,3-2|H -0.2437 0.6373 -1.4164,2-1|H -0.8784 -0.406 1.45,3-1|H 2.1829 0.3248 -0.8453,4-1|H -0.6395 2.4045 0.1223,1-1|H 0.9221 2.3686 -0.3223,1-1|H -2.862 -1.2708 0.4091,5-1|H -2.3422 -0.5833 -1.2382,5-1',
  '2-aminobut-3-enoic acid|C4H7NO2|99963|3d|14|13|O -1.2681 1.4337 0.5901|O -1.8063 -0.2457 -0.8358|N 0.1011 -1.8462 0.4105|C 0.2634 -0.393 0.4488,2-1|C 1.3355 0.0638 -0.4946,3-1|C -1.0416 0.2331 -0.0078,0-1,1-2,3-1|C 2.4159 0.7543 -0.1112,4-2|H 0.4574 -0.0952 1.485,3-1|H 1.2322 -0.1847 -1.5489,4-1|H 0.9616 -2.2976 0.7181,2-1|H -0.0671 -2.1596 -0.5449,2-1|H 3.1614 1.0564 -0.8385,6-1|H 2.5749 1.0287 0.9257,6-1|H -2.1046 1.8429 0.2817,0-1',
  '2-aminobut-3-enylamine|C4H10N2|12557376|3d|16|15|N 0.2053 1.9498 -0.0311|N -1.735 -1.2592 -0.0883|C -0.0094 0.5207 -0.2917,0-1|C -1.4311 0.1477 0.1667,1-1,2-1|C 1.0406 -0.2854 0.43,2-1|C 1.9297 -1.0737 -0.1857,4-2|H 0.0739 0.3625 -1.3744,2-1|H -2.1686 0.7649 -0.3607,3-1|H -1.556 0.3393 1.2397,3-1|H 1.0757 -0.2167 1.5152,4-1|H -0.0050 2.1591 0.9449,0-1|H -0.4603 2.4959 -0.5777,0-1|H -1.6583 -1.4492 -1.0867,1-1|H -2.7041 -1.4463 0.1655,1-1|H 2.6627 -1.6284 0.3897,5-1|H 1.9426 -1.18 -1.2647,5-1',
  '2-aminobut-3-yn-1-ol|C4H7NO|23199904|3d|13|12|O 1.6656 -1.2781 0.1326|N -0.1167 1.9404 -0.0738|C 0.1279 0.5659 0.3596,1-1|C 1.3702 0.028 -0.3525,0-1,2-1|C -1.0461 -0.2817 0.0792,2-1|C -2.001 -0.9745 -0.1451,4-3|H 0.3074 0.5584 1.4416,2-1|H 2.2405 0.6643 -0.1569,3-1|H 1.2196 -0.0363 -1.4366,3-1|H 0.7026 2.5138 0.1234,1-1|H -0.8794 2.3412 0.4713,1-1|H 2.4592 -1.5841 -0.3388,0-1|H -2.8476 -1.589 -0.344,5-1',
  '2-aminobut-3-ynoic acid|C4H5NO2|14587284|3d|12|11|O -1.0779 -1.5607 -0.3934|O -1.9266 0.2442 0.6848|N 0.0761 1.8693 -0.144|C 0.1707 0.4663 -0.5441,2-1|C -1.0504 -0.2555 -0.0092,0-1,1-2,3-1|C 1.4003 -0.1357 -0.012,3-1|C 2.4078 -0.628 0.4179,5-3|H 0.1464 0.41 -1.6378,3-1|H -0.7678 2.2814 -0.5414,2-1|H 0.855 2.392 -0.5442,2-1|H -1.869 -2.0262 -0.0472,0-1|H 3.3011 -1.0646 0.7992,6-1',
  '2-aminobut-3-ynylamine|C4H8N2|17778639|3d|14|13|N 0.2379 1.9292 -0.0898|N -1.7661 -1.2285 0.1091|C -0.0896 0.5785 0.3708,0-1|C -1.377 0.1121 -0.3259,1-1,2-1|C 1.038 -0.3265 0.0828,2-1|C 1.9568 -1.0648 -0.1469,4-3|H -0.2565 0.6147 1.4545,2-1|H -2.1983 0.805 -0.1068,3-1|H -1.2437 0.0955 -1.4148,3-1|H 1.0273 2.2916 0.4444,0-1|H -0.5432 2.5556 0.1017,0-1|H -2.6533 -1.4794 -0.3251,1-1|H -1.9302 -1.2266 1.115,1-1|H 2.7715 -1.7196 -0.3507,5-1',
  '2-aminobuta-2,3-dienamide|C4H6N2O|21409634|3d|13|12|O 2.1755 0.2518 3.0E-4|N -0.0771 1.8519 -5.0E-4|N 0.9244 -1.6675 -4.0E-4|C -0.1838 0.4954 4.0E-4,1-1|C 1.0771 -0.3009 1.0E-4,0-2,2-1,3-1|C -1.3662 -0.0479 2.0E-4,3-2|C -2.5498 -0.5828 0,5-2|H -0.9077 2.4313 -0.0013,1-1|H 0.8385 2.2841 -0.0013,1-1|H 0.0238 -2.1347 -6.0E-4,2-1|H 1.7378 -2.2744 -7.0E-4,2-1|H -2.6684 -1.66 -0.0014,6-1|H -3.4366 0.04 0.0012,6-1',
  '2-aminobutan-1-ol|C4H11NO|22129|3d|17|16|O 2.0665 0.9237 -0.151|N -0.5136 -1.7009 0.0308|C 0.0365 -0.3834 -0.2883,1-1|C -0.8127 0.7399 0.3363,2-1|C 1.4853 -0.3243 0.2068,0-1,2-1|C -2.262 0.7451 -0.1346,3-1|H 0.0316 -0.2547 -1.3776,2-1|H -0.7954 0.6649 1.431,3-1|H -0.373 1.7121 0.0824,3-1|H 1.5416 -0.4219 1.2965,4-1|H 2.0919 -1.1216 -0.2369,4-1|H -2.3201 0.7712 -1.2273,5-1|H -2.7769 1.6305 0.2523,5-1|H -2.8075 -0.1331 0.2232,5-1|H -1.45 -1.7943 -0.3586,1-1|H -0.6123 -1.7999 1.0406,1-1|H 2.0336 0.9948 -1.1203,0-1',
  '2-aminobutan-2-ol|C4H11NO|15222350|3d|17|16|O -0.4615 0.0717 1.4355|N -0.5005 -1.4116 -0.4273|C -0.4242 -0.0196 0.012,0-1,1-1|C 0.8719 0.6479 -0.4852,2-1|C -1.6409 0.7325 -0.5346,2-1|C 2.155 -0.0207 -3.0E-4,3-1|H 0.8942 1.6883 -0.1353,3-1|H 0.8858 0.6787 -1.5822,3-1|H -1.6319 1.7771 -0.2019,4-1|H -1.6714 0.7202 -1.6296,4-1|H -2.5756 0.3005 -0.1573,4-1|H 3.0238 0.5587 -0.3296,5-1|H 2.2611 -1.0311 -0.4062,5-1|H 2.1863 -0.0793 1.092,5-1|H 0.2338 -1.9537 0.0252,1-1|H -1.3812 -1.8205 -0.1175,1-1|H -1.2141 -0.4652 1.7364,0-1',
  '2-aminobutane-1,1,1-triol|C4H11NO3|19437432|3d|19|18|O 1.2256 -0.1434 -1.4078|O 1.925 0.7783 0.6422|O 1.243 -1.4526 0.5393|N -0.6533 1.6506 -0.0759|C -0.408 0.2746 0.3729,3-1|C -1.4726 -0.6787 -0.2126,4-1|C 1.0437 -0.1448 0.0053,0-1,1-1,2-1,4-1|C -2.9034 -0.2841 0.1368,5-1|H -0.5014 0.2617 1.4671,4-1|H -1.2972 -1.6929 0.1655,5-1|H -1.3806 -0.7287 -1.3046,5-1|H -3.1981 0.6495 -0.3517,7-1|H -3.5968 -1.0618 -0.1998,7-1|H -3.0261 -0.1677 1.2182,7-1|H 0.0752 2.2618 0.2917,3-1|H -1.5298 1.992 0.3152,3-1|H 2.1439 -0.4173 -1.5697,0-1|H 2.8286 0.4903 0.4297,1-1|H 2.1585 -1.7015 0.3283,2-1',
  '2-aminobutane-1,1,4,4-tetrol|C4H11NO4|6395821|3d|20|19|O -2.0456 -1.3587 -0.7975|O -2.3448 -0.081 1.1379|O 2.2936 0.0888 -1.1937|O 2.7607 -0.7502 0.9373|N -0.522 1.8861 0.0571|C -0.5639 0.4987 -0.4117,4-1|C 0.4846 -0.3583 0.331,5-1|C -1.994 -0.0492 -0.2397,0-1,1-1,5-1|C 1.9314 0.1239 0.1793,2-1,3-1,6-1|H -0.318 0.4865 -1.4806,5-1|H 0.4261 -1.3901 -0.0408,6-1|H 0.245 -0.4142 1.4012,6-1|H -2.7068 0.5881 -0.7778,7-1|H 2.0447 1.143 0.5648,8-1|H -0.7669 1.9206 1.0462,4-1|H -1.2313 2.4342 -0.4282,4-1|H -2.9704 -1.5267 -1.0458,0-1|H -3.3153 -0.048 1.1864,1-1|H 3.027 0.716 -1.3117,2-1|H 3.5714 -0.2587 1.1524,3-1',
  '2-aminobutane-1,1-diol|C4H11NO2|5249926|3d|18|17|O 1.4343 -1.5036 0.0919|O 2.1814 0.6984 0.1855|N -0.4741 1.6526 -0.1399|C -0.2234 0.2581 0.238,2-1|C -1.3436 -0.6587 -0.2896,3-1|C 1.1574 -0.1624 -0.3017,0-1,1-1,3-1|C -2.7321 -0.2844 0.2158,4-1|H -0.2145 0.2007 1.3337,3-1|H -1.1406 -1.693 0.013,4-1|H -1.3524 -0.6488 -1.387,4-1|H 1.1722 -0.1188 -1.3971,5-1|H -3.0406 0.701 -0.1464,6-1|H -2.7605 -0.2762 1.3099,6-1|H -3.4686 -1.0136 -0.1367,6-1|H -0.4938 1.7351 -1.1559,2-1|H 0.2986 2.2376 0.1757,2-1|H 2.0496 -1.873 -0.5639,0-1|H 1.9549 0.9502 1.0964,1-1',
  '2-aminobutane-1,2,3-triol|C4H11NO3|17802843|3d|19|18|O 0.2237 0.2519 1.4445|O -1.4316 -1.5215 -0.0043|O 2.6001 -0.3016 -0.0198|N 0.5478 1.5751 -0.5075|C 0.2304 0.244 0.0153,0-1,3-1|C -1.1689 -0.1973 -0.4775,1-1,4-1|C 1.3138 -0.7487 -0.4421,2-1,4-1|C -2.3152 0.6981 -0.0085,5-1|H -1.1761 -0.2402 -1.5739,5-1|H 1.3264 -0.8538 -1.5325,6-1|H 1.1569 -1.7341 0.0093,6-1|H -2.3902 0.7055 1.0842,7-1|H -3.2722 0.3166 -0.3817,7-1|H -2.1983 1.7268 -0.3613,7-1|H 0.5631 1.5508 -1.5266,3-1|H 1.4888 1.8381 -0.2175,3-1|H 1.0705 0.6349 1.7299,0-1|H -2.2863 -1.8016 -0.3739,1-1|H 3.2457 -0.9593 -0.3298,2-1',
  '2-aminobutane-1,3-diol|C4H11NO2|5068681|3d|18|17|O 0.9147 -0.9083 1.1951|O -2.1757 -0.8801 -0.4367|N 0.2472 1.8067 0.2926|C -0.2504 0.5812 -0.3375,2-1|C 0.7606 -0.5766 -0.1834,0-1,3-1|C -1.6267 0.239 0.2479,1-1,3-1|C 2.1304 -0.2618 -0.7779,4-1|H -0.3722 0.7741 -1.4112,3-1|H 0.3683 -1.4688 -0.6844,4-1|H -2.3256 1.0754 0.1353,5-1|H -1.5684 -0.0069 1.3133,5-1|H 2.653 0.5173 -0.2134,6-1|H 2.0502 0.0454 -1.8249,6-1|H 2.7698 -1.1504 -0.7275,6-1|H -0.4388 2.5524 0.1809,2-1|H 1.0884 2.1261 -0.1852,2-1|H 1.2335 -0.113 1.6553,0-1|H -2.2512 -0.6412 -1.3763,1-1',
  '2-aminobutane-1,4-diol|C4H11NO2|14325613|3d|18|17|O -2.2057 -1.4095 -0.1418|O 2.9287 -0.6965 0.1845|N -0.5267 1.8746 0.1008|C -0.6612 0.4667 -0.275,2-1|C 0.5609 -0.3376 0.2016,3-1|C -2.0033 -0.0565 0.2457,0-1,3-1|C 1.9074 0.1587 -0.3159,1-1,4-1|H -0.6764 0.4093 -1.3707,3-1|H 0.4442 -1.3883 -0.0946,4-1|H 0.5896 -0.3542 1.2998,4-1|H -2.0439 -0.0159 1.3398,5-1|H -2.8404 0.5339 -0.1436,5-1|H 1.936 0.1338 -1.4096,6-1|H 2.1178 1.1765 0.0256,6-1|H -0.5132 1.9602 1.1166,2-1|H -1.3426 2.3966 -0.2166,2-1|H -2.1729 -1.443 -1.1131,0-1|H 3.7739 -0.3638 -0.1627,1-1',
  '2-aminobutane-2,3-diol|C4H11NO2|13375426|3d|18|17|O 0.667 0.0062 -1.4307|O -1.3777 1.3028 0.0045|N 1.1923 -1.3338 0.4603|C 0.6263 -0.0664 -0.0050,0-1,2-1|C -0.8398 0.0625 0.47,1-1,3-1|C 1.4875 1.0871 0.5208,3-1|C -1.7556 -1.0584 -0.0199,4-1|H -0.8816 0.0799 1.5668,4-1|H 2.5336 0.9644 0.2138,5-1|H 1.1698 2.0482 0.1014,5-1|H 1.4567 1.1542 1.6136,5-1|H -2.7781 -0.8883 0.336,6-1|H -1.4302 -2.0399 0.3359,6-1|H -1.8113 -1.0772 -1.1135,6-1|H 2.1657 -1.4015 0.1661,2-1|H 1.2014 -1.3551 1.4795,2-1|H 0.4148 -0.8709 -1.7655,0-1|H -0.9901 2.0142 0.5416,1-1',
  '2-aminobutanehydroxamic acid|C4H10N2O2|256336|3d|18|17|O -0.7354 -0.3599 1.3793|O -2.758 0.5048 -0.185|N 1.0603 -1.9054 -0.2828|N -1.4866 0.2507 -0.7166,1-1|C 0.8002 -0.4799 -0.4881,2-1|C 1.9453 0.3373 0.1214,4-1|C 1.7133 1.8378 -0.0063,5-1|C -0.5391 -0.1853 0.1781,0-2,3-1,4-1|H 0.741 -0.2869 -1.5652,4-1|H 2.8892 0.0809 -0.3756,5-1|H 2.068 0.0981 1.1855,5-1|H 2.5803 2.3849 0.3777,6-1|H 0.8377 2.1607 0.5648,6-1|H 1.5692 2.1241 -1.053,6-1|H 1.1858 -2.096 0.7112,2-1|H 1.9433 -2.157 -0.7263,2-1|H -1.3304 0.5173 -1.6818,3-1|H -3.1976 -0.3403 -0.3793,1-1',
  '2-aminobutyl(dihydroxy)amine|C4H12N2O2|21400038|3d|20|19|O -2.4885 -0.6776 0.7916|O -1.9132 0.6323 -1.0605|N 1.7296 1.474 0.6314|N -1.4244 -0.3856 -0.15,0-1,1-1|C 0.8146 0.6851 -0.1996,2-1|C 1.5647 -0.5063 -0.8272,4-1|C -0.4077 0.2941 0.6468,3-1,4-1|C 2.1248 -1.5159 0.1675,5-1|H 0.4943 1.3402 -1.0196,4-1|H 2.3954 -0.1244 -1.4354,5-1|H 0.9001 -1.0312 -1.524,5-1|H -0.0957 -0.3578 1.4725,6-1|H -0.8377 1.1932 1.1119,6-1|H 1.3272 -2.0109 0.729,7-1|H 2.6809 -2.2935 -0.3667,7-1|H 2.8112 -1.0458 0.8779,7-1|H 1.2563 2.3133 0.9633,2-1|H 2.5172 1.7919 0.068,2-1|H -2.6146 -1.6225 0.6014,0-1|H -1.8381 0.1456 -1.8987,1-1',
  '2-aminobutylamine|C4H12N2|138231|3d|18|17|N 0.7868 1.689 -0.1897|N -2.0464 -0.739 0.0991|C 0.0153 0.6045 0.4256,0-1|C 0.9263 -0.6109 0.6877,2-1|C -1.2037 0.3114 -0.4641,1-1,2-1|C 1.5217 -1.255 -0.5586,3-1|H -0.3436 0.9646 1.3987,2-1|H 0.3765 -1.373 1.2523,3-1|H 1.7527 -0.3001 1.3409,3-1|H -1.8123 1.2184 -0.5625,4-1|H -0.8966 0.0242 -1.4764,4-1|H 2.1826 -2.0794 -0.2711,5-1|H 0.7436 -1.6677 -1.2072,5-1|H 2.1142 -0.5408 -1.1379,5-1|H 1.5629 1.9455 0.4189,0-1|H 0.2031 2.52 -0.2767,0-1|H -1.5438 -1.6252 0.0955,1-1|H -2.858 -0.8763 -0.5024,1-1',
  '2-aminobutyraldehyde|C4H9NO|18994465|3d|15|14|O -1.8781 -0.6431 -0.392|N -0.162 1.4326 -0.6176|C -0.0012 0.589 0.5655,1-1|C 1.4048 -0.0188 0.5809,2-1|C 1.6998 -0.8666 -0.6504,3-1|C -1.0633 -0.4931 0.5136,0-2,2-1|H -0.1664 1.1825 1.4708,2-1|H 2.1555 0.7773 0.6583,3-1|H 1.5171 -0.6491 1.4718,3-1|H 1.0016 -1.7039 -0.745,4-1|H 1.6627 -0.2771 -1.5716,4-1|H 2.7077 -1.2883 -0.5735,4-1|H 0.5412 2.1705 -0.6093,1-1|H -1.066 1.9025 -0.582,1-1|H -1.0764 -1.1713 1.3852,5-1',
  '2-aminobutyramide|C4H10N2O|4217966|3d|17|16|O 1.2245 0.2985 1.2594|N 0.0895 -1.9706 -0.1499|N 1.554 0.9776 -0.9102|C -0.2452 -0.5804 -0.4606,1-1|C -1.5775 -0.2186 0.2071,3-1|C -1.9573 1.2399 -0.0175,4-1|C 0.912 0.2536 0.0717,0-2,2-1,3-1|H -0.3315 -0.4717 -1.5472,3-1|H -1.5305 -0.3982 1.2889,4-1|H -2.3758 -0.8583 -0.1892,4-1|H -2.9432 1.441 0.414,5-1|H -2.002 1.4728 -1.0861,5-1|H -1.243 1.9203 0.4558,5-1|H -0.647 -2.5832 -0.499,1-1|H 0.1066 -2.1071 0.8607,1-1|H 2.3373 1.5808 -0.6818,2-1|H 1.2805 0.9414 -1.8868,2-1',
  '2-aminobutyramidine|C4H11N3|17914038|3d|18|17|N -0.0591 1.9796 0.1744|N -1.6187 -0.9762 0.8932|N -1.1965 -0.257 -1.3097|C 0.2573 0.5798 0.4598,0-1|C 1.5797 0.1943 -0.2132,3-1|C -0.916 -0.259 -0.0406,1-1,2-2,3-1|C 1.9534 -1.2614 0.0361,4-1|H 0.3555 0.4574 1.545,3-1|H 1.5281 0.3607 -1.2967,4-1|H 2.3862 0.8333 0.1678,4-1|H 2.0069 -1.4742 1.1086,6-1|H 2.9342 -1.4764 -0.4003,6-1|H 1.2313 -1.9473 -0.417,6-1|H 0.7034 2.5751 0.4954,0-1|H -0.8812 2.2597 0.7084,0-1|H -1.3763 -0.9594 1.8781,1-1|H -2.4089 -1.5528 0.6247,1-1|H -2.0055 -0.8676 -1.4686,2-1',
  '2-aminobutyric acid amino ester|C4H10N2O2|18986123|3d|18|17|O -1.3654 0.5708 0.5768|O -0.8964 -1.1676 -0.8792|N 1.5736 -1.4778 0.1514|N -2.6684 0.5669 -0.0692,0-1|C 0.7819 -0.3799 0.7054,2-1|C 1.4579 0.9785 0.4823,4-1|C 1.6914 1.3079 -0.9859,5-1|C -0.5746 -0.3987 0.0185,0-1,1-2,4-1|H 0.631 -0.5601 1.7756,4-1|H 0.8573 1.779 0.9309,5-1|H 2.4239 0.9908 1.0028,5-1|H 2.3363 0.5686 -1.4705,6-1|H 2.1859 2.2813 -1.0719,6-1|H 0.7518 1.3676 -1.5435,6-1|H 1.1398 -2.3683 0.3926,2-1|H 2.4963 -1.4844 0.5845,2-1|H -2.9677 -0.4 0.0491,3-1|H -2.4246 0.7056 -1.0489,3-1',
  '2-aminobutyric acid|C4H9NO2|6657|3d|16|15|O -1.5537 1.4033 0.2632|O -1.946 -0.718 -0.4384|N 0.4782 -1.6138 0.206|C 0.2533 -0.1824 0.4063,2-1|C 1.2504 0.6374 -0.4183,3-1|C 2.6975 0.3515 -0.0374,4-1|C -1.1797 0.1221 0.0186,0-1,1-2,3-1|H 0.3652 0.0371 1.4741,3-1|H 1.1112 0.4462 -1.49,4-1|H 1.0551 1.7068 -0.2712,4-1|H 2.8636 0.5243 1.0307,5-1|H 3.3681 1.0138 -0.5945,5-1|H 2.9821 -0.679 -0.2708,5-1|H 0.3478 -1.8548 -0.7757,2-1|H -0.209 -2.1511 0.7328,2-1|H -2.4901 1.5641 0.0196,0-1',
  '2-aminobutyronitrile|C4H8N2|419293|3d|14|13|N 0.4015 -1.9056 0.0775|N 1.862 1.1776 0.1457|C -1.3446 -0.2158 0.3408|C -0.0305 -0.5796 -0.3678,0-1,2-1|C -1.9165 1.1213 -0.1176,2-1|C 1.0281 0.4021 -0.0785,1-3,3-1|H -1.199 -0.1799 1.4286,2-1|H -2.0947 -0.9932 0.1462,2-1|H -0.2043 -0.6175 -1.4496,3-1|H -1.2601 1.9553 0.1485,4-1|H -2.0681 1.1314 -1.2017,4-1|H -2.8857 1.2971 0.3604,4-1|H 1.2114 -2.2029 -0.4659,0-1|H -0.3317 -2.5875 -0.114,0-1',
  '2-aminoethane-1,1,1,2-tetrol|C2H7NO4|20072500|3d|14|13|O 1.4402 1.2126 0.0208|O -1.2752 -1.1755 -0.525|O -1.2652 1.1664 -0.4906|O -0.6526 -0.0433 1.4361|N 1.5663 -1.1613 0.0011|C 0.8296 0.0148 -0.4544,0-1,4-1|C -0.6431 -0.0137 0.012,1-1,2-1,3-1,5-1|H 0.8605 0.0472 -1.55,5-1|H 2.5088 -1.1394 -0.3857,4-1|H 1.1242 -2.0034 -0.3653,4-1|H -2.197 -1.1561 -0.2174,1-1|H -2.1887 1.143 -0.1883,2-1|H -1.5859 -0.0485 1.7072,3-1|H 2.3865 1.1478 -0.1925,0-1',
  '2-aminoethane-1,1,1-triol|C2H7NO3|17840933|3d|13|12|O 0.4636 -0.5749 1.3096|O 1.5212 0.9008 -0.1639|O 0.4918 -1.0502 -0.9832|N -2.0493 -0.0503 0.0084|C 0.4397 -0.0144 -0.0042,0-1,1-1,2-1|C -0.867 0.789 -0.1668,3-1,4-1|H -0.8961 1.6045 0.5655,5-1|H -0.9007 1.2424 -1.1639,5-1|H -2.8856 0.5303 -0.0382,3-1|H -2.0382 -0.4639 0.9398,3-1|H 1.3029 -1.0586 1.3891,0-1|H 2.3385 0.3873 -0.0497,1-1|H 1.3314 -1.5201 -0.8455,2-1',
  '2-aminoethane-1,1,2-triol|C2H7NO3|20226067|3d|13|12|O 0.7868 -1.1687 -0.7713|O -1.6775 -0.6895 0.4106|O -0.8485 1.1526 -0.7706|N 1.7436 0.6864 0.3752|C 0.6888 -0.3202 0.3703,0-1,3-1|C -0.6933 0.3394 0.3859,1-1,2-1,4-1|H 0.7913 -0.9643 1.2509,4-1|H -0.8045 0.9615 1.2824,5-1|H 2.6505 0.2243 0.4228,3-1|H 1.6688 1.2582 1.2154,3-1|H 1.7077 -1.4774 -0.8121,0-1|H -2.4803 -0.3064 0.803,1-1|H -1.5213 1.8222 -0.5604,2-1',
  '2-aminoethane-1,1-diol|C2H7NO2|428951|3d|12|11|O -1.636 -0.7317 -0.0379|O -0.5717 1.3446 -0.1558|N 1.9611 0.0354 0.1061|C 0.7352 -0.6655 -0.2585,2-1|C -0.4886 0.0172 0.3461,0-1,1-1,3-1|H 0.652 -0.6787 -1.3515,3-1|H 0.7865 -1.7096 0.0705,3-1|H -0.4182 0.0394 1.4401,4-1|H 2.7632 -0.47 -0.2679,2-1|H 2.0688 0.0325 1.1196,2-1|H -2.3305 -0.544 0.6161,0-1|H -1.0975 1.8577 0.4809,1-1',
  '2-aminoethanehydroxamic acid|C2H6N2O2|94811|3d|12|11|O 0.0309 1.3146 -0.126|O 2.3646 -0.0152 0.1569|N -2.338 0.0449 0.3022|N 1.1487 -0.7001 0.0279,1-1|C -1.2365 -0.7293 -0.2514,2-1|C 0.0304 0.085 -0.1096,0-2,3-1,4-1|H -1.4082 -0.9354 -1.3121,4-1|H -1.1496 -1.6812 0.2812,4-1|H 1.1957 -1.7061 -0.0863,3-1|H -2.4142 0.9381 -0.1827,2-1|H -2.1539 0.261 1.2811,2-1|H 2.4522 -0.0018 1.1251,1-1',
  '2-aminoethanol|C2H7NO|700|3d|11|10|O 1.8198 0.1639 -0.0044|N -1.846 -0.1503 -0.0043|C -0.5474 0.5066 0.0045,1-1|C 0.5737 -0.5202 0.0042,0-1,2-1|H -0.4629 1.1496 0.8876,2-1|H -0.4534 1.1639 -0.8676,2-1|H 0.5249 -1.1586 -0.8844,3-1|H 0.5303 -1.1518 0.8979,3-1|H -1.9373 -0.7214 -0.8436,1-1|H -2.5814 0.5534 -0.0564,1-1|H 2.5171 -0.5138 -0.0037,0-1',
  '2-aminoethene-1,1,2-triol|C2H5NO3|22924311|3d|11|10|O -1.3355 1.1961 -1.0E-4|O 1.3823 1.1723 1.0E-4|O 1.3817 -1.2024 -1.0E-4|N -1.4419 -1.1362 1.0E-4|C -0.6649 -0.0151 0,0-1,3-1|C 0.6783 -0.0147 -1.0E-4,1-1,2-1,4-2|H -1.0084 -2.0511 -4.0E-4,3-1|H -2.45 -1.0509 -7.0E-4,3-1|H -2.2844 0.9828 0,0-1|H 2.3267 0.9426 1.0E-4,1-1|H 2.3263 -0.9733 0,2-1',
  '2-aminoethenone|C2H3NO|21653431|3d|7|6|O -1.717 0.2285 0|N 1.6643 0.3879 0|C 0.6455 -0.4995 0,1-1|C -0.5928 -0.1168 0,0-2,2-2|H 0.937 -1.5416 -2.0E-4,2-1|H 2.619 0.0516 -2.0E-4,1-1|H 1.4794 1.3834 0,1-1',
  '2-aminoethoxy(dimethyl)amine|C4H12N2O|20569338|3d|19|18|O 0.3154 0.3676 0.4049|N 1.4794 -0.0304 -0.3793,0-1|N -3.2596 -0.1771 -0.2601|C -0.8209 -0.2943 -0.1368,0-1|C -2.081 0.4348 0.2923,2-1,3-1|C 2.4735 1.0062 -0.1169,1-1|C 1.8931 -1.3068 0.196,1-1|H -0.7672 -0.3157 -1.2338,3-1|H -0.8546 -1.3254 0.2341,3-1|H -2.141 0.4537 1.3868,4-1|H -2.0234 1.4823 -0.0252,4-1|H 2.1255 1.9673 -0.5104,5-1|H 3.4147 0.7732 -0.6263,5-1|H 2.6782 1.128 0.953,5-1|H 1.1993 -2.1096 -0.0725,6-1|H 1.9757 -1.2675 1.2884,6-1|H 2.8678 -1.6055 -0.2069,6-1|H -4.091 0.3017 0.0831,2-1|H -3.335 -1.1427 0.0566,2-1',
  '2-aminoethoxy(ethyl)amine|C4H12N2O|19426425|3d|19|18|O -0.0067 -0.4516 0.1747|N -1.1815 0.4082 0.2171,0-1|N 3.5731 0.3273 -0.1593|C 1.1342 0.385 0.0414,0-1|C 2.3778 -0.4884 -0.0054,2-1,3-1|C -2.2893 -0.4679 -0.1338,1-1|C -3.6076 0.2874 -0.1348,5-1|H 1.0507 0.9728 -0.8817,3-1|H 1.1874 1.0728 0.8952,3-1|H 2.4474 -1.0896 0.9084,4-1|H 2.3037 -1.197 -0.8379,4-1|H -2.1265 -0.8876 -1.1334,5-1|H -2.3529 -1.3049 0.5715,5-1|H -1.235 0.6182 1.2141,1-1|H -3.8265 0.7016 0.8551,6-1|H -3.5901 1.112 -0.8553,6-1|H -4.4279 -0.3834 -0.4093,6-1|H 4.3972 -0.2719 -0.1371,2-1|H 3.6607 0.9627 0.6327,2-1',
  '2-aminoethoxy(methyl)amine|C3H10N2O|50990939|2d|16|15|O 3.732 0.56|N 6.3301 0.06|N 2.866 0.06,0-1|C 4.5981 0.06,0-1|C 5.4641 0.56,1-1,3-1|C 2.0 0.56,2-1|H 4.1996 -0.4149,3-1|H 4.9966 -0.4149,3-1|H 5.8626 1.035,4-1|H 5.0656 1.035,4-1|H 2.866 -0.56,2-1|H 6.8671 0.37,1-1|H 6.3301 -0.56,1-1|H 2.31 1.0969,5-1|H 1.4631 0.87,5-1|H 1.69 0.0231,5-1',
  '2-aminoethyl(1,2-diaminoethyl)amine|C4H14N4|17822391|3d|22|21|N 0.0025 -0.0755 0.3838|N 1.3393 1.9124 0.0619|N 2.3709 -1.6726 -0.1874|N -3.6681 -0.159 -0.2547|C 1.175 0.499 -0.2844,0-1,1-1|C -1.2503 0.2203 -0.2958,0-1|C 2.4409 -0.2549 0.1608,2-1,4-1|C -2.4103 -0.4698 0.4158,3-1,5-1|H 1.0847 0.4059 -1.3739,4-1|H -0.0298 0.2363 1.3532,0-1|H -1.2048 -0.1328 -1.3336,5-1|H -1.4272 1.3023 -0.3185,5-1|H 2.59 -0.1626 1.2442,6-1|H 3.3232 0.177 -0.3264,6-1|H -2.4704 -0.1417 1.4599,7-1|H -2.2651 -1.5559 0.4157,7-1|H 0.5106 2.432 -0.2211,1-1|H 1.4068 2.0093 1.0742,1-1|H 1.566 -2.0962 0.2726,2-1|H 3.1941 -2.1505 0.1765,2-1|H -3.8308 0.8469 -0.2309,3-1|H -4.4386 -0.585 0.2586,3-1',
  '2-aminoethyl(2,2-diaminoethyl)amine|C4H14N4|113565|3d|22|21|N 0.3131 -0.2263 -0.2268|N -2.3689 -1.3376 0.2825|N -3.2601 0.858 0.0207|N 3.9966 0.1882 0.1525|C -0.834 0.5938 0.1552,0-1|C -2.1524 -0.028 -0.3247,1-1,2-1,4-1|C 1.5589 0.4088 0.1752,0-1|C 2.7467 -0.4569 -0.2346,3-1,6-1|H -0.8523 0.7259 1.2456,4-1|H -0.7331 1.5912 -0.2931,4-1|H -2.1263 -0.1439 -1.4142,5-1|H 1.5723 0.5605 1.2621,6-1|H 1.6481 1.3931 -0.3015,6-1|H 0.2345 -1.1471 0.204,0-1|H 2.7489 -0.6115 -1.3195,7-1|H 2.6871 -1.442 0.2423,7-1|H -3.276 -1.6974 -0.0104,1-1|H -2.4149 -1.2391 1.2958,1-1|H -3.3133 0.9575 1.0337,2-1|H -4.1368 0.4271 -0.269,2-1|H 4.7783 -0.4223 -0.0816,3-1|H 4.0217 0.3089 1.1643,3-1',
  '2-aminoethyl(2-aminoethynyl)amine|C4H9N3|22925571|3d|16|15|N 0.1332 -0.7346 0.0050|N 3.5831 0.6276 -0.0056|N -3.7675 0.4716 -0.0062|C 1.1609 0.2788 0.0205,0-1|C 2.5326 -0.3827 -0.0126,1-1,3-1|C -1.2479 -0.3076 0.0011,0-1|C -2.3944 0.0469 -0.0022,2-1,5-3|H 1.0611 0.8929 0.9239,3-1|H 1.041 0.9382 -0.848,3-1|H 2.633 -1.0076 -0.9076,4-1|H 2.6587 -1.0377 0.8568,4-1|H 0.3838 -1.7015 0.1874,0-1|H 3.4946 1.2213 -0.8293,1-1|H 4.4914 0.1714 -0.0787,1-1|H -4.0594 1.3318 -0.458,2-1|H -4.4964 -0.0723 0.4431,2-1',
  '2-aminoethyl(2-hydrazinoethyl)amine|C4H14N4|18517177|3d|22|21|N 0.5825 -0.3972 0.0136|N -3.0321 0.5104 0.0127|N 4.257 0.2406 -0.0219|N -4.1998 -0.309 -0.0224,1-1|C -0.5848 0.4727 0.0096,0-1|C 1.8137 0.3852 -0.0027,0-1|C -1.8624 -0.3613 -0.0013,1-1,4-1|C 3.0259 -0.5413 0.0124,2-1,5-1|H -0.5757 1.1123 0.9012,4-1|H -0.5666 1.126 -0.8721,4-1|H 1.8499 1.0438 0.8741,5-1|H 1.8445 1.0175 -0.8992,5-1|H 0.557 -1.0148 -0.7974,0-1|H -1.8753 -1.001 -0.8941,6-1|H -1.8722 -1.0173 0.8794,6-1|H 3.0054 -1.2154 -0.8517,7-1|H 3.0213 -1.1595 0.9172,7-1|H -3.0209 1.1061 -0.8147,1-1|H 4.2881 0.7951 -0.8765,2-1|H 5.0566 -0.3902 -0.0615,2-1|H -4.2868 -0.8096 0.8617,3-1|H -5.021 0.2918 -0.0819,3-1',
  '2-aminoethyl(2-hydroperoxyethyl)amine|C4H12N2O2|18338581|3d|20|19|O -2.9894 -0.5328 -0.0046|O -4.1606 0.3271 -0.0192,0-1|N 0.5697 0.401 0.0179|N 4.2436 -0.2411 -0.0121|C 1.8 -0.3826 -0.0092,2-1|C -0.5985 -0.4677 0.0229,2-1|C 3.0131 0.5427 -0.0030,3-1,4-1|C -1.878 0.3534 0.0072,0-1,5-1|H 1.8258 -1.0159 -0.9052,4-1|H 1.8393 -1.0404 0.8682,4-1|H -0.5986 -1.111 0.9116,5-1|H -0.5935 -1.1362 -0.8475,5-1|H 0.538 1.0186 -0.7929,2-1|H 3.0014 1.184 0.8859,6-1|H 3.0011 1.1942 -0.884,6-1|H -1.9191 0.9876 -0.8864,7-1|H -1.9361 0.9919 0.8967,7-1|H 4.2834 -0.8277 0.8205,3-1|H 5.0444 0.387 0.0428,3-1|H -4.3495 0.2545 0.9321,1-1',
  '2-aminoethyl(aminomethyl)amine|C3H11N3|9996089|3d|17|16|N -0.6386 -0.3565 0.0026|N 3.046 0.2206 -0.0086|N -3.0193 -0.2597 -0.0053|C 0.6054 0.4055 0.0086,0-1|C 1.802 -0.5412 0.0032,1-1,3-1|C -1.7955 0.5313 -5.0E-4,0-1,2-1|H 0.6498 1.0498 0.8959,3-1|H 0.648 1.0512 -0.8776,3-1|H 1.7707 -1.1933 -0.8772,4-1|H 1.7865 -1.1813 0.8925,4-1|H -0.6786 -0.9568 0.8256,0-1|H -1.7937 1.1715 0.8882,5-1|H -1.7856 1.1726 -0.8887,5-1|H 3.0885 0.7961 -0.8488,1-1|H 3.8351 -0.4221 -0.0627,1-1|H -3.8244 0.3632 -0.0569,2-1|H -3.0457 -0.8304 -0.849,2-1',
  '2-aminoethyl(chloro)amine|C2H7ClN2|21547479|3d|12|11|Cl -2.654 -0.3491 0.0178|N -1.1418 0.5545 -0.0092,0-1|N 2.4688 -0.3801 0.0093|C 0.022 -0.325 -0.0289,1-1|C 1.3051 0.4997 0.011,2-1,3-1|H 0.0062 -0.947 -0.9327,3-1|H -0.0083 -0.9954 0.8392,3-1|H 1.3296 1.1273 0.9094,4-1|H 1.3603 1.1624 -0.8599,4-1|H -1.1132 1.1798 -0.8137,1-1|H 2.4473 -0.9797 0.8332,2-1|H 3.3162 0.1807 0.0865,2-1',
  '2-aminoethyl(dichloro)amine|C2H6Cl2N2|20539928|3d|12|11|Cl -2.2552 1.1424 -0.0371|Cl -1.379 -1.6095 -0.185|N -0.9364 0.0242 0.3107,0-1,1-1|N 2.7531 0.2024 -0.2054|C 0.3201 0.4567 -0.2913,2-1|C 1.4975 -0.2163 0.408,3-1,4-1|H 0.4359 1.5422 -0.1686,4-1|H 0.3304 0.2597 -1.3715,4-1|H 1.4303 -1.3076 0.345,5-1|H 1.5134 0.0537 1.4701,5-1|H 2.7661 -0.076 -1.1858,3-1|H 3.5274 -0.2875 0.241,3-1',
  '2-aminoethyl(dihydroxy)amine|C2H8N2O2|18386450|3d|14|13|O -2.0573 0.8702 -0.1195|O -1.18 -1.295 -0.2563|N -1.0268 -0.0097 0.3986,0-1,1-1|N 2.6446 0.2167 -0.2178|C 0.2182 0.529 -0.1382,2-1|C 1.4013 -0.3113 0.3333,3-1,4-1|H 0.3476 1.5595 0.217,4-1|H 0.188 0.5656 -1.2358,4-1|H 1.3027 -1.3562 0.0193,5-1|H 1.4638 -0.2986 1.4273,5-1|H 2.614 0.1757 -1.2357,3-1|H 3.421 -0.3782 0.0688,3-1|H -2.5281 1.0685 0.7075,0-1|H -1.3499 -1.8516 0.5224,1-1',
  '2-aminoethyl(dimethyl)amine|C4H12N2|66053|3d|18|17|N -1.0137 0.0115 -0.3171|N 2.6817 0.2196 0.1683|C 0.2577 0.5588 0.1549,0-1|C 1.412 -0.3357 -0.2872,1-1,2-1|C -2.1213 0.8836 0.0719,0-1|C -1.2163 -1.3378 0.2092,0-1|H 0.2588 0.6669 1.2482,2-1|H 0.4015 1.5608 -0.2702,2-1|H 1.4349 -0.4332 -1.3784,3-1|H 1.3504 -1.3413 0.1372,3-1|H -3.0687 0.5065 -0.3294,4-1|H -1.9853 1.8884 -0.3434,4-1|H -2.2178 0.9702 1.1604,4-1|H -2.2353 -1.6818 -0.0079,5-1|H -1.0747 -1.392 1.2949,5-1|H -0.5662 -2.07 -0.2793,5-1|H 2.6683 0.3194 1.1828,1-1|H 2.7967 1.1617 -0.2037,1-1',
  '2-aminoethyl(ethyl)amine|C4H12N2|66071|3d|18|17|N 0.6311 0.3524 0.0104|N -3.055 -0.2153 -0.012|C -0.615 -0.4063 0.0181,0-1|C 1.7814 -0.5397 -0.0074,0-1|C -1.8091 0.5433 -0.0018,1-1,2-1|C 3.0667 0.2655 -0.0073,3-1|H -0.6636 -1.0348 0.9161,2-1|H -0.6578 -1.067 -0.8572,2-1|H 0.6571 0.9647 -0.8045,0-1|H 1.7729 -1.1894 0.8754,3-1|H 1.7611 -1.1788 -0.8979,3-1|H -1.7743 1.1867 -0.8886,4-1|H -1.7942 1.1922 0.8811,4-1|H 3.1348 0.9071 -0.8925,5-1|H 3.1371 0.9007 0.8823,5-1|H 3.9325 -0.4046 -0.0111,5-1|H -3.0955 -0.7983 -0.8472,1-1|H -3.8422 0.4289 -0.0753,1-1',
  '2-aminoethyl(ethynyl)amine|C4H8N2|15649332|3d|14|13|N -0.5483 -0.612 0.0067|N 3.0042 0.4546 -0.0059|C 0.5612 0.3113 0.0183,0-1|C 1.8722 -0.4637 -0.0091,1-1,2-1|C -1.8884 -0.07 -0.0015,0-1|C -3.0009 0.3799 -0.0085,4-3|H 0.5111 0.9362 0.9185,2-1|H 0.4999 0.974 -0.8537,2-1|H 1.9219 -1.0926 -0.9052,3-1|H 1.9405 -1.1292 0.8593,3-1|H -0.3803 -1.5957 0.1935,0-1|H 3.8721 -0.0787 0.0268,1-1|H 2.985 1.021 0.8412,1-1|H -3.9881 0.7793 -0.0147,5-1',
  '2-aminoethyl(methanidyl)ammonium|C3H10N2|20723297|3d|15|14|N 1.2242 -0.4825 0.0163|N -2.4231 0.3145 0.0102|C 0.0145 0.3757 -0.0044,0-1|C -1.2204 -0.5094 -0.016,1-1,2-1|C 2.4048 0.3017 -0.0061,0-1|H 0.0396 1.0105 0.8898,2-1|H 0.0597 1.0021 -0.9039,2-1|H 1.2144 -1.1234 -0.7898,0-1|H 1.2159 -1.0824 0.8533,0-1|H -1.2316 -1.1413 -0.9111,3-1|H -1.2246 -1.171 0.8572,3-1|H 2.862 0.5637 -0.9526,4-1|H 2.862 0.6173 0.924,4-1|H -3.2449 -0.2853 -0.0496,1-1|H -2.4466 0.9143 -0.8135,1-1',
  '2-aminoethyl(methoxy)amine|C3H10N2O|20036207|3d|16|15|O -1.3919 -0.2652 0.4638|N -0.7442 0.8081 -0.276,0-1|N 2.7603 -0.4044 0.1219|C 0.6334 0.8043 0.2039,1-1|C 1.3777 -0.41 -0.3435,2-1,3-1|C -2.6353 -0.5327 -0.1699,0-1|H 0.6624 0.8235 1.3007,3-1|H 1.1205 1.7226 -0.1451,3-1|H 1.367 -0.4032 -1.4396,4-1|H 0.9063 -1.3419 -0.0133,4-1|H -1.2144 1.6217 0.1218,1-1|H 3.2297 0.4388 -0.2062,2-1|H 3.2599 -1.1894 -0.2939,2-1|H -3.1262 -1.3478 0.3691,5-1|H -2.4799 -0.8475 -1.2071,5-1|H -3.2855 0.3475 -0.1333,5-1',
  '2-aminoethyl(methyl)amine|C3H10N2|8014|3d|15|14|N -1.2085 -0.4926 0.0026|N 2.4184 0.3226 -0.0107|C -0.0237 0.3555 0.0225,0-1|C 1.2369 -0.4963 -0.0015,1-1,2-1|C -2.4231 0.3108 -0.0129,0-1|H -0.0279 0.9864 0.9205,2-1|H -0.0298 1.0191 -0.8516,2-1|H 1.2426 -1.1409 -0.8882,3-1|H 1.2661 -1.1573 0.8725,3-1|H -1.212 -1.0967 0.824,0-1|H -2.4997 0.9412 0.879,4-1|H -3.2959 -0.3492 -0.0339,4-1|H -2.4691 0.9441 -0.9048,4-1|H 2.4292 0.9309 0.8072,1-1|H 2.4086 0.9429 -0.8194,1-1',
  '2-aminoethyl(methyl)carbamic acid|C4H10N2O2|22619733|3d|18|17|O -0.9973 1.6885 0.2162|O -2.5402 0.1628 -0.391|N -0.3953 -0.5393 0.2039|N 3.1825 0.3979 -0.0982|C 0.9538 -0.2024 0.6462,2-1|C 1.8604 0.0395 -0.5538,3-1,4-1|C -0.6681 -1.9538 -0.0042,2-1|C -1.3958 0.4067 -0.0192,0-1,1-2,2-1|H 1.3333 -1.0163 1.2759,4-1|H 0.9099 0.6957 1.2734,4-1|H 1.4567 0.8393 -1.185,5-1|H 1.9215 -0.8605 -1.1748,5-1|H 0.0287 -2.3486 -0.7487,6-1|H -1.6903 -2.1172 -0.3552,6-1|H -0.5319 -2.4828 0.9436,6-1|H 3.143 1.2554 0.4512,3-1|H 3.7786 0.6004 -0.8995,3-1|H -1.7202 2.3307 0.0513,0-1',
  '2-aminoethyl(vinyl)amine|C4H10N2|19094851|3d|16|15|N -0.6197 0.2504 -0.0029|N 3.0654 -0.171 0.0028|C 0.6355 -0.4621 -0.0121,0-1|C 1.7889 0.5326 0.0036,1-1,2-1|C -1.8315 -0.3606 0.0142,0-1|C -3.0385 0.2107 -0.0056,4-2|H 0.6957 -1.0938 -0.907,2-1|H 0.6933 -1.1183 0.8653,2-1|H 1.727 1.1745 0.8901,3-1|H 1.738 1.1859 -0.8748,3-1|H -0.6141 1.2651 -0.0357,0-1|H 3.1362 -0.7558 0.8345,1-1|H 3.8247 0.5061 0.0643,1-1|H -1.7627 -1.4438 0.0445,4-1|H -3.9364 -0.3972 0.0102,5-1|H -3.1514 1.2889 -0.0376,5-1',
  '2-aminoethyl-(2-aminoethylamino)oxy-amine|C4H14N4O|17797010|3d|23|22|O -3.0E-4 -0.1568 4.0E-4|N 0.9906 -0.9829 -0.6665,0-1|N -0.9911 -0.9837 0.6667,0-1|N 3.9876 1.0161 0.285|N -3.9869 1.0168 -0.2854|C 2.1361 -0.1061 -0.8567,1-1|C -2.1352 -0.1051 0.8564,2-1|C 2.8287 0.1513 0.4782,3-1,5-1|C -2.8293 0.1503 -0.4782,4-1,6-1|H 2.8345 -0.5971 -1.5447,5-1|H 1.8306 0.8358 -1.33,5-1|H -2.8336 -0.5939 1.5462,6-1|H -1.8285 0.8374 1.3277,6-1|H 2.1495 0.6383 1.1864,7-1|H 3.1557 -0.7933 0.9281,7-1|H -3.158 -0.7949 -0.9256,8-1|H -2.1504 0.6349 -1.1883,8-1|H 0.5341 -1.1239 -1.5672,1-1|H -0.5349 -1.1247 1.5674,2-1|H 4.6517 0.5652 -0.3432,3-1|H 4.4717 1.136 1.1739,3-1|H -4.6508 0.5681 0.3446,4-1|H -4.4719 1.1353 -1.1739,4-1',
  '2-aminoethyl-chloro-methyl-amine|C3H9ClN2|19422447|3d|15|14|Cl -1.4649 -1.527 -0.178|N -0.9806 0.1071 0.2966,0-1|N 2.7163 0.1044 -0.1962|C 0.3 0.4826 -0.2928,1-1|C 1.4373 -0.2576 0.4048,2-1,3-1|C -2.0081 1.0905 -0.0344,1-1|H 0.4732 1.5593 -0.1599,3-1|H 0.3082 0.2927 -1.3745,3-1|H 1.3188 -1.3435 0.3288,4-1|H 1.4603 -9.0E-4 1.4701,4-1|H -2.9597 0.8238 0.439,5-1|H -2.1725 1.1645 -1.1154,5-1|H -1.7371 2.0817 0.3457,5-1|H 2.7218 -0.1634 -1.1797,2-1|H 3.4621 -0.4287 0.2491,2-1',
  '2-aminoethylamine|C2H8N2|3301|3d|12|11|N 1.8583 0.1559 -0.0045|N -1.8583 -0.156 -0.0045|C 0.5629 -0.5149 0.0045,0-1|C -0.5629 0.515 0.0045,1-1,2-1|H 0.4896 -1.1646 -0.8753,2-1|H 0.4971 -1.1509 0.8943,2-1|H -0.4971 1.1509 0.8944,3-1|H -0.4897 1.1646 -0.8754,3-1|H 1.9442 0.7259 -0.8452,0-1|H 2.5995 -0.5417 -0.0555,0-1|H -1.9441 -0.7259 -0.8451,1-1|H -2.5996 0.5415 -0.0555,1-1',
  '2-aminoethylcarbamic acid|C3H8N2O2|32412|3d|15|14|O -2.5735 0.5261 0.3847|O -1.405 -1.3434 -0.1394|N -0.4153 0.7641 -0.2249|N 3.1355 -0.2891 0.093|C 0.902 0.3746 -0.6488,2-1|C 1.8039 0.0939 0.5442,3-1,4-1|C -1.4475 -0.1263 -0.0088,0-1,1-2,2-1|H 1.3013 1.1956 -1.2545,4-1|H 0.8212 -0.5122 -1.2881,4-1|H 1.3851 -0.7132 1.1555,5-1|H 1.8742 0.9811 1.1839,5-1|H -0.5971 1.7509 -0.0681,2-1|H 3.7411 -0.423 0.9017,3-1|H 3.5464 0.47 -0.449,3-1|H -3.3178 -0.0931 0.5429,0-1',
  '2-aminoethylperoxy(ethyl)amine|C4H12N2O2|23087748|3d|20|19|O -0.5946 -0.597 0.1498|O 0.578 0.1993 0.4774,0-1|N 1.7944 -0.4904 0.0817,1-1|N -4.097 0.4592 -0.2266|C -1.679 0.319 0.1279,0-1|C -2.9526 -0.4396 -0.21,3-1,4-1|C 2.8004 0.5571 0.0040,2-1|C 4.1504 -0.0076 -0.4043,6-1|H -1.4793 1.0925 -0.6232,4-1|H -1.7641 0.7961 1.1115,4-1|H -3.1178 -1.2354 0.525,5-1|H -2.8473 -0.933 -1.183,5-1|H 2.4974 1.3071 -0.7361,6-1|H 2.8989 1.0654 0.9706,6-1|H 4.5078 -0.7433 0.324,7-1|H 4.0956 -0.494 -1.3841,7-1|H 4.893 0.7944 -0.4665,7-1|H 1.9703 -1.0598 0.9089,2-1|H -4.9299 -0.0579 -0.5049,3-1|H -3.9585 1.1798 -0.9338,3-1',
  '2-aminoethylurea|C3H9N3O|458636|3d|16|15|O -1.3712 -1.3454 -0.1462|N -0.4109 0.7724 -0.2287|N 3.1369 -0.288 0.0986|N -2.6148 0.5088 0.3883|C 0.906 0.3778 -0.6491,1-1|C 1.8056 0.1003 0.5463,2-1,4-1|C -1.4516 -0.1259 -0.0092,0-2,1-1,3-1|H 1.308 1.1958 -1.2571,4-1|H 0.825 -0.5108 -1.2858,4-1|H 1.3843 -0.7031 1.1607,5-1|H 1.8772 0.9902 1.1822,5-1|H -0.5883 1.76 -0.0728,1-1|H 3.7412 -0.4196 0.9086,2-1|H 3.5504 0.4676 -0.4463,2-1|H -2.6619 1.5164 0.4959,3-1|H -3.4594 -0.0175 0.5853,3-1',
  '2-aminoethynol|C2H3NO|17995885|3d|7|6|O -1.9556 -6.0E-4 1.0E-4|N 2.0103 -5.0E-4 2.0E-4|C 0.5727 3.0E-4 -2.0E-4,1-1|C -0.6274 8.0E-4 -1.0E-4,0-1,2-3|H 2.5441 -0.2014 0.839,1-1|H 2.5448 0.2019 -0.838,1-1|H -2.2967 0.9096 -0.0052,0-1',
  '2-aminoethynylamine|C2H4N2|12076601|3d|8|7|N -2.0375 0 0|N 2.0375 0 0|C -0.6 1.0E-4 0,0-1|C 0.6 0 0,1-1,2-3|H -2.5717 -0.8057 0.3075,0-1|H -2.5718 0.8057 -0.3073,0-1|H 2.5717 -0.3515 0.7875,1-1|H 2.5717 0.3513 -0.7875,1-1',
  '2-aminoguanidine|CH6N4|2146|3d|11|10|N -1.6963 -0.569 -1.0E-4|N -0.411 1.3174 7.0E-4|N 0.7072 -0.7278 0.0013|N 1.8165 0.0369 -7.0E-4,2-1|C -0.4164 -0.0576 -0.0012,0-1,1-1,2-2|H -1.86 -1.5699 8.0E-4,0-1|H -2.509 0.0375 -0.0014,0-1|H -1.2769 1.8456 0.0034,1-1|H 0.451 1.85 -0.0273,1-1|H 1.8239 0.6467 0.8164,3-1|H 2.6337 -0.5659 0.0811,3-1',
  '2-aminomalonamide|C3H7N3O2|96457|3d|15|14|O 1.5062 1.075 -0.6576|O -1.4968 1.0751 -0.6653|N -0.0113 0.5043 1.7702|N 2.1094 -1.1155 -0.3245|N -2.1119 -1.1114 -0.3264|C -7.0E-4 -0.3557 0.5878,2-1|C 1.2652 -0.0354 -0.1877,0-2,3-1,5-1|C -1.2601 -0.0365 -0.1966,1-2,4-1,5-1|H 0.0017 -1.4011 0.9128,5-1|H -0.8421 0.3131 2.3291,2-1|H -0.0695 1.4839 1.4936,2-1|H 1.8994 -2.0294 0.0634,3-1|H 2.9866 -1.0282 -0.827,3-1|H -2.9884 -1.0215 -0.8295,4-1|H -1.9069 -2.0247 0.0658,4-1',
  '2-aminomalonic acid diamino ester|C3H7N3O4|13680561|3d|17|16|O -1.562 -1.008 0.5023|O 2.2347 -0.0835 0.6618|O -2.1826 0.9767 -0.5153|O 1.0657 -0.6174 -1.2661|N 0.2205 2.1102 0.0661|N -2.8966 -1.4479 0.1282,0-1|N 3.309 -0.8493 0.0497,1-1|C 0.0304 0.7194 0.4705,4-1|C -1.3657 0.2779 0.0717,0-1,2-2,7-1|C 1.1466 -0.0781 -0.1689,1-1,3-2,7-1|H 0.0904 0.6477 1.5626,7-1|H 0.2028 2.1864 -0.9505,4-1|H 1.1389 2.4362 0.3649,4-1|H -2.6754 -2.3013 -0.3828,5-1|H -3.2586 -1.7381 1.0354,5-1|H 3.506 -1.5199 0.7911,6-1|H 4.0623 -0.1636 0.0707,6-1',
  '2-aminomalonic acid|C3H5NO4|100714|3d|13|12|O 2.4016 0.2788 0.3246|O -1.4751 -1.3513 0.5914|O 1.1881 -1.3224 -0.7322|O -2.1814 0.4822 -0.5393|N 0.0986 1.8192 -0.1263|C 0.0455 0.4806 0.4537,4-1|C 1.234 -0.2941 -0.0726,0-1,2-2,5-1|C -1.3114 -0.0929 0.1008,1-1,3-2,5-1|H 0.1085 0.5394 1.546,5-1|H 0.9675 2.2765 0.1491,4-1|H -0.6499 2.3916 0.2638,4-1|H 3.1816 -0.2246 0.0075,0-1|H -2.3558 -1.7194 0.3651,1-1',
  '2-aminomalononitrile|C3H3N3|151258|3d|9|8|N 0.0158 -1.7753 -0.2536|N -2.1931 0.8516 -0.1726|N 2.1837 0.8648 -0.1716|C -6.0E-4 -0.4783 0.4221,0-1|C -1.2259 0.265 0.0875,1-3,3-1|C 1.2201 0.2721 0.0882,2-3,3-1|H 0.0034 -0.67 1.5016,3-1|H -0.0458 -1.6484 -1.2635,0-1|H -0.8027 -2.3188 0.0184,0-1',
  '2-aminomalonyl dichloride|C3H3Cl2NO2|19773743|3d|11|10|Cl -1.9434 -1.5237 0.6934|Cl 2.642 -0.541 0.6274|O -1.9076 0.6738 -0.7848|O 1.0662 -0.3861 -1.4979|N 0.2157 1.7457 0.6369|C 0.059 0.2932 0.5801,4-1|C -1.3231 -0.0332 0.0309,0-1,2-2,5-1|C 1.1913 -0.2288 -0.286,1-1,3-2,5-1|H 0.1424 -0.1084 1.5962,5-1|H 1.1105 1.9763 1.0685,4-1|H -0.4974 2.141 1.2493,4-1',
  '2-aminooxy-2,2-dimethoxy-acetaldehyde|C4H9NO4|18183125|3d|18|17|O -1.2583 0.3449 0.7344|O 0.0068 -1.5822 0.0762|O 0.2126 0.4826 -1.1786|O 1.8699 1.1197 0.7686|N -0.3113 1.8435 -1.1703,2-1|C -0.0822 -0.1562 0.0683,0-1,1-1,2-1|C 0.9621 0.3442 1.0526,3-2,5-1|C -2.4691 -0.2943 0.3558,0-1|C 1.0695 -2.1021 -0.7069,1-1|H 0.8693 -0.0456 2.0826,6-1|H -2.5988 -0.2607 -0.7299,7-1|H -3.3005 0.237 0.8264,7-1|H -2.4789 -1.3307 0.7047,7-1|H 1.0939 -3.1869 -0.5703,8-1|H 2.0339 -1.6942 -0.3905,8-1|H 0.9012 -1.8974 -1.7683,8-1|H -0.8899 1.8231 -2.0087,4-1|H 0.5298 2.3662 -1.4096,4-1',
  '2-aminooxy-2-keto-acetic acid|C2H3NO4|6327112|3d|10|9|O 1.1415 0.7422 0|O -1.9842 -0.8071 -2.0E-4|O 0.5416 -1.5032 -2.0E-4|O -1.3906 1.4019 -3.0E-4|N 2.513 0.2595 -1.0E-4,0-1|C 0.2977 -0.3115 4.0E-4,0-1,2-2|C -1.119 0.2183 5.0E-4,1-1,3-2,5-1|H 2.8819 0.7446 0.8164,4-1|H 2.8817 0.7441 -0.817,4-1|H -2.9175 -0.5052 -9.0E-4,1-1',
  '2-aminooxy-2-methyl-propan-1-ol|C4H11NO2|14293429|3d|18|17|O 0.7189 0.4651 -0.8858|O -1.9438 0.8123 -0.0088|N 1.3163 1.5218 -0.0893,0-1|C 0.1234 -0.4632 0.0244,0-1|C -0.9447 0.2685 0.8467,1-1,3-1|C -0.5139 -1.5882 -0.7931,3-1|C 1.2438 -1.0163 0.9057,3-1|H -1.4419 -0.4289 1.5302,4-1|H -0.5498 1.0844 1.4603,4-1|H -1.2395 -1.1966 -1.5146,5-1|H 0.2459 -2.1132 -1.3838,5-1|H -1.0171 -2.3195 -0.1522,5-1|H 1.6431 -0.2751 1.6068,6-1|H 2.0855 -1.3704 0.299,6-1|H 0.8831 -1.8566 1.5099,6-1|H -1.4984 1.4204 -0.6231,1-1|H 0.8735 2.3413 -0.5022,2-1|H 2.2731 1.5023 -0.439,2-1',
  '2-aminooxy-2-methyl-propanehydroxamic acid|C4H10N2O3|19917838|3d|19|18|O 1.095 -1.0939 0.548|O -0.9753 1.2715 -1.0007|O -2.7934 -0.2856 0.2143|N -1.4279 -0.4095 0.5052,2-1|N 0.7365 -1.9097 -0.6008,0-1|C 0.8885 0.2666 0.1851,0-1|C 1.2879 1.1718 1.3511,5-1|C 1.7808 0.5484 -1.0242,5-1|C -0.5921 0.4403 -0.1781,1-2,3-1,5-1|H 1.1302 2.2291 1.1136,6-1|H 2.3387 1.0214 1.6227,6-1|H 0.696 0.9353 2.2428,6-1|H 2.7947 0.1601 -0.8711,7-1|H 1.8602 1.6283 -1.1997,7-1|H 1.406 0.1273 -1.9639,7-1|H -1.1464 -1.1843 1.0945,3-1|H 1.6437 -2.0603 -1.038,4-1|H 0.1674 -1.3548 -1.232,4-1|H -3.0695 0.3057 0.9351,2-1',
  '2-aminooxy-2-methyl-propionaldehyde|C4H9NO2|21613027|3d|16|15|O 0.545 -1.0088 -0.0194|O -2.1322 -0.7466 -0.0154|N 1.9279 -0.9067 -0.0169,0-1|C 0.0503 0.3207 0.0010,0-1|C 0.5456 1.0678 -1.232,3-1|C 0.531 0.9888 1.2834,3-1|C -1.4676 0.2848 -6.0E-4,1-2,3-1|H 1.6234 1.2642 -1.2167,4-1|H 0.3361 0.4954 -2.1438,4-1|H 0.0457 2.0385 -1.3311,4-1|H 1.6087 1.1867 1.2934,5-1|H 0.0306 1.9525 1.4356,5-1|H 0.3106 0.3637 2.1574,5-1|H -1.9684 1.2691 0.0145,6-1|H 2.1893 -1.4722 0.7894,2-1|H 2.19 -1.4424 -0.8429,2-1',
  '2-aminooxy-2-methyl-propionic acid|C4H9NO3|5744063|3d|17|16|O -1.06 0.9145 -0.0449|O 2.1203 -0.7389 -0.0212|O 1.5123 1.4401 -0.0030|N -2.4422 0.4685 -0.0311,0-1|C -0.2387 -0.2523 0.012,0-1|C -0.5381 -1.1013 -1.22,4-1|C -0.5504 -0.9867 1.3126,4-1|C 1.1969 0.2561 -0.0044,1-1,2-2,4-1|H -0.4544 -0.5033 -2.1354,5-1|H 0.1659 -1.9365 -1.3063,5-1|H -1.5436 -1.5358 -1.2107,5-1|H -0.4888 -0.3058 2.1699,6-1|H 0.1631 -1.8002 1.4861,6-1|H -1.5505 -1.4332 1.3267,6-1|H -2.7948 0.9254 -0.8708,3-1|H -2.8023 0.999 0.7607,3-1|H 3.0362 -0.3878 -0.0316,1-1',
  '2-aminooxy-2-methyl-propionohydrazide|C4H11N3O2|19105386|3d|20|19|O -1.17 0.8259 0.8468|O 0.8822 -0.3011 -1.569|N 1.5149 0.0329 0.6345|N -1.0403 1.8639 -0.0603,0-1|N 2.8465 0.1894 0.307,2-1|C -0.8422 -0.3625 0.1294,0-1|C -0.9604 -1.5252 1.1123,5-1|C -1.8297 -0.5127 -1.0265,5-1|C 0.5991 -0.2105 -0.3741,1-2,2-1,5-1|H -1.9969 -1.6438 1.4488,6-1|H -0.6339 -2.4665 0.6577,6-1|H -0.3652 -1.3601 2.017,6-1|H -2.864 -0.4135 -0.6764,7-1|H -1.7242 -1.4963 -1.4992,7-1|H -1.6885 0.2283 -1.8219,7-1|H 1.2464 0.1359 1.6077,2-1|H -1.9542 2.3121 -0.0161,3-1|H -0.3887 2.4896 0.4109,3-1|H 3.368 -0.492 0.8569,4-1|H 3.13 1.1055 0.6521,4-1',
  '2-aminooxy-3-hydroxy-propionic acid|C3H7NO4|11355476|3d|15|14|O 1.0207 -1.0325 -0.1816|O 0.6908 1.6703 -0.9619|O -2.1063 0.4282 0.7717|O -1.5809 -1.017 -0.9043|N 2.3399 -0.8766 0.3005,0-1|C 0.1771 -0.1459 0.5392,0-1|C 0.6978 1.2791 0.4067,1-1,5-1|C -1.2391 -0.3056 0.0297,2-1,3-2,5-1|H 0.1721 -0.4567 1.5926,5-1|H 0.0465 1.9726 0.95,6-1|H 1.7116 1.413 0.7951,6-1|H 1.0064 2.5894 -0.9977,1-1|H 2.5759 -1.8306 0.569,4-1|H 2.8523 -0.6815 -0.5583,4-1|H -3.0314 0.3247 0.4623,2-1',
  '2-aminooxy-N-(2-hydroxyethyl)acetamide|C4H10N2O3|23132346|3d|19|18|O 3.1068 -1.3072 -0.4309|O -2.6961 0.1 -0.3166|O -0.3956 1.4842 -0.5117|N 0.7751 -0.0983 0.7274|N -3.8213 -0.7964 -0.0837,1-1|C 2.0687 0.5445 0.6879,3-1|C 2.8788 0.0936 -0.5137,0-1,5-1|C -0.3522 0.4319 0.1197,2-2,3-1|C -1.5643 -0.4523 0.3215,1-1,7-1|H 1.9324 1.6305 0.6673,5-1|H 2.5798 0.2703 1.6167,5-1|H 0.703 -0.9847 1.2186,3-1|H 2.3497 0.3032 -1.449,6-1|H 3.8475 0.6024 -0.531,6-1|H -1.3347 -1.4404 -0.0967,8-1|H -1.7399 -0.5418 1.4009,8-1|H 3.6308 -1.5573 -1.2109,0-1|H -3.4811 -1.6837 -0.4498,4-1|H -3.8544 -0.8561 0.9324,4-1',
  '2-aminooxy-N-methoxy-acetamide|C3H8N2O3|20289426|3d|16|15|O 2.3455 -0.2568 0.1099|O -2.4017 -0.2277 -0.1584|O -0.0354 -1.515 0.081|N -1.1814 0.4657 -0.2591,1-1|N 3.5137 0.614 0.078,0-1|C 1.2027 0.5454 -0.0985,0-1|C -0.0534 -0.2973 -0.0778,2-2,3-1,5-1|C -3.39 0.6717 0.3248,1-1|H 1.2579 1.0433 -1.0747,5-1|H 1.1163 1.2998 0.6936,5-1|H -1.2079 1.4763 -0.3428,3-1|H -4.3283 0.1221 0.4387,7-1|H -3.549 1.4864 -0.3889,7-1|H -3.1011 1.0732 1.3015,7-1|H 3.3025 1.2995 0.801,4-1|H 3.4324 1.0659 -0.831,4-1',
  '2-aminooxy-N-methyl-acetamide|C3H8N2O2|23132343|3d|15|14|O -1.8616 0.3642 -0.0050|O 0.6231 1.3998 0.0020|N 1.6066 -0.7081 0|N -3.1028 -0.3997 -0.0015,0-1|C -0.7891 -0.5536 0.0058,0-1|C 0.538 0.1747 0.0027,1-2,2-1,4-1|C 2.9858 -0.2772 -0.0040,2-1|H -0.8252 -1.1932 -0.885,4-1|H -0.8289 -1.1771 0.9078,4-1|H 1.4255 -1.7075 -0.0196,2-1|H 3.3999 -0.4692 -0.9969,6-1|H 3.531 -0.867 0.7367,6-1|H 3.0692 0.7863 0.2317,6-1|H -3.0071 -0.98 0.83,3-1|H -3.004 -0.9925 -0.8237,3-1',
  '2-aminooxyacetaldehyde|C2H5NO2|22564433|3d|10|9|O -1.1553 0.4842 -0.4249|O 2.1608 -0.1075 -0.2092|N -1.97 -0.6178 0.0722,0-1|C -0.0499 0.6295 0.4382,0-1|C 1.0143 -0.3884 0.1236,1-2,3-1|H -0.3367 0.547 1.493,3-1|H 0.3707 1.6284 0.2838,3-1|H 0.7148 -1.4439 0.2411,4-1|H -2.0195 -1.2016 -0.7614,2-1|H -2.8738 -0.1554 0.1576,2-1',
  '2-aminooxyacetamide|C2H6N2O2|13956184|3d|12|11|O 1.3257 0.4193 -0.0016|O -1.2209 1.255 4.0E-4|N -2.0423 -0.8947 -0.0015|N 2.63 -0.2307 -1.0E-4,0-1|C 0.3394 -0.5911 0.0021,0-1|C -1.0319 0.0421 7.0E-4,1-2,2-1,4-1|H 0.4354 -1.2175 -0.8929,4-1|H 0.4359 -1.2115 0.9012,4-1|H -3.0165 -0.6114 -0.0029,2-1|H -1.8572 -1.8928 -0.0014,2-1|H 3.0546 0.2089 0.8151,3-1|H 3.0538 0.2036 -0.8185,3-1',
  '2-aminooxyacetic acid ethyl ester|C4H9NO3|19808|3d|17|16|O -1.1438 0.4444 -0.0034|O 2.3551 -0.235 0.0108|O 0.0153 -1.5518 -0.0024|N 3.5089 0.6544 0.0038,1-1|C -2.3829 -0.2718 0.0037,0-1|C 1.1917 0.5679 -0.0123,1-1|C -3.526 0.7207 0.0055,4-1|C -0.0183 -0.3288 -0.0057,0-1,2-2,5-1|H -2.4438 -0.9049 -0.8885,4-1|H -2.4366 -0.8999 0.8999,4-1|H 1.1597 1.2036 0.8796,5-1|H 1.1724 1.1725 -0.926,5-1|H -4.4909 0.206 0.0108,6-1|H -3.4685 1.3732 0.8829,6-1|H -3.4755 1.3683 -0.876,6-1|H 4.0158 0.2937 -0.8029,3-1|H 4.0035 0.3224 0.8304,3-1',
  '2-aminooxyacetic acid methyl ester|C3H7NO3|22223|3d|14|13|O -1.5587 0.7642 6.0E-4|O 1.8167 -0.3802 0.0091|O -0.6791 -1.3699 -0.0043|N 3.0798 0.3457 0.0028,1-1|C 0.7721 0.5721 -0.0108,1-1|C -0.5477 -0.1535 -0.0048,0-1,2-2,4-1|C -2.8831 0.2215 0.0074,0-1|H 0.8269 1.2042 0.8826,4-1|H 0.8336 1.176 -0.9231,4-1|H -3.0511 -0.3785 -0.892,6-1|H -3.5917 1.054 0.0114,6-1|H -3.0415 -0.3788 0.9084,6-1|H 3.5329 -0.0782 -0.8053,3-1|H 3.5258 -0.0517 0.8281,3-1',
  '2-aminooxyacetic acid|C2H5NO3|286|3d|11|10|O 1.3242 -0.4316 0.0098|O -1.9861 0.9194 0.0078|O -1.2705 -1.2428 -0.0031|N 2.6272 0.2199 -1.0E-4,0-1|C 0.3365 0.5796 -0.0118,0-1|C -1.0313 -0.0446 -0.0026,1-1,2-2,4-1|H 0.4339 1.2114 0.8785,4-1|H 0.4364 1.1777 -0.9247,4-1|H 3.0539 -0.232 -0.8074,3-1|H 3.0504 -0.2004 0.8259,3-1|H -2.8903 0.5389 0.0144,1-1',
  '2-aminooxyacetohydrazide|C2H7N3O2|22174326|3d|14|13|O 1.8507 0.3779 -0.0032|O -0.6417 1.3413 0.0016|N -1.6526 -0.7076 -7.0E-4|N -2.937 -0.2024 -0.0017,2-1|N 3.1157 -0.3447 -5.0E-4,0-1|C 0.8087 -0.5774 0.0034,0-1|C -0.5439 0.1129 0.0010,1-2,2-1,5-1|H 0.8624 -1.2017 0.9035,5-1|H 0.8608 -1.2122 -0.8894,5-1|H -1.5524 -1.7183 -7.0E-4,2-1|H -3.4081 -0.5939 -0.8162,3-1|H -3.4095 -0.5943 0.8119,3-1|H 3.0371 -0.9385 -0.8242,4-1|H 3.0385 -0.9299 0.8295,4-1',
  '2-aminooxyacetonitrile|C2H4N2O|14074429|3d|9|8|O 1.0495 -0.4981 0|N 2.368 0.0104 0,0-1|N -2.3331 -0.2435 0|C 0.1501 0.6015 0,0-1|C -1.2345 0.1297 0,2-3,3-1|H 0.3246 1.219 -0.8897,3-1|H 0.3247 1.219 0.8897,3-1|H 2.767 -0.4497 0.8167,1-1|H 2.767 -0.4498 -0.8167,1-1',
  '2-aminooxyacetyl chloride|C2H4ClNO2|20550273|3d|10|9|Cl -2.3351 -0.9589 -0.0188|O 1.3951 0.3733 -0.0206|O -1.0645 1.3702 0.0017|N 2.6527 -0.3635 -0.0037,1-1|C 0.3429 -0.5655 0.0282,1-1|C -0.991 0.1445 0.0132,0-1,2-2,4-1|H 0.401 -1.1539 0.9518,4-1|H 0.3869 -1.2261 -0.846,4-1|H 2.562 -0.9802 -0.8091,3-1|H 2.5742 -0.9231 0.8436,3-1',
  '2-aminooxyacrylic acid|C3H5NO3|19752217|3d|12|11|O 1.2366 0.5644 0.4754|O -1.1721 1.4816 0.0808|O -2.0523 -0.5801 -0.2898|N 2.2456 0.4712 -0.5555,0-1|C 0.2726 -0.3838 0.1926,0-1|C -1.0958 0.1367 -0.0314,1-1,2-2,4-1|C 0.5654 -1.6899 0.1279,4-2|H 1.5708 -2.0555 0.3099,6-1|H -0.1936 -2.4326 -0.0953,6-1|H 2.2645 1.4327 -0.8926,3-1|H 3.0851 0.3457 0.0084,3-1|H -2.0833 1.8123 -0.0697,1-1',
  '2-aminooxybutyric acid|C4H9NO3|437530|3d|17|16|O 1.0314 -1.0395 -0.2239|O -2.0902 0.4166 0.7704|O -1.5831 -1.0195 -0.919|N 2.3521 -0.8958 0.2592,0-1|C 0.1836 -0.199 0.5427,0-1|C 0.6972 1.24 0.4673,4-1|C 0.6451 1.8385 -0.934,5-1|C -1.2362 -0.3412 0.0373,1-1,2-2,4-1|H 0.1892 -0.5558 1.5814,4-1|H 1.7175 1.3406 0.8532,5-1|H 0.0782 1.8707 1.1185,5-1|H 1.0309 2.8632 -0.9162,6-1|H -0.3789 1.8786 -1.3175,6-1|H 1.2552 1.264 -1.6375,6-1|H 2.597 -1.8597 0.4803,3-1|H 2.8585 -0.6557 -0.5917,3-1|H -3.013 0.347 0.4448,1-1',
  '2-aminooxybutyrohydrazide|C4H11N3O2|19105384|3d|20|19|O -1.7557 0.5455 -0.1428|O 0.6827 1.0324 -1.1217|N 1.7391 -0.146 0.5791|N -1.8542 1.9282 0.301,0-1|N 3.0038 0.1483 0.1124,2-1|C -0.6766 -0.053 0.5554,0-1|C -0.8795 -1.5704 0.5993,5-1|C -0.8991 -2.2262 -0.7771,6-1|C 0.6397 0.341 -0.1056,1-2,2-1,5-1|H -0.6523 0.2968 1.598,5-1|H -0.1048 -2.0496 1.2079,6-1|H -1.8418 -1.7814 1.0824,6-1|H -1.6875 -1.8045 -1.4082,7-1|H -1.0888 -3.2997 -0.6768,7-1|H 0.0584 -2.104 -1.2925,7-1|H 1.6606 -0.6875 1.4339,2-1|H -0.8887 2.2417 0.3745,3-1|H -2.2311 1.8213 1.2412,3-1|H 3.5033 0.6009 0.8768,4-1|H 3.4754 -0.7416 -0.0439,4-1',
  '2-aminooxyethanol|C2H7NO2|3014186|3d|12|11|O -1.1762 0.5135 0.0041|O 2.355 -0.3464 0.0054|N -2.3576 -0.3342 0.0013,0-1|C -0.039 -0.3409 -0.0068,0-1|C 1.2178 0.508 -0.0041,1-1,3-1|H -0.0502 -0.9945 0.8749,3-1|H -0.0526 -0.9813 -0.8979,3-1|H 1.2537 1.1669 0.8696,4-1|H 1.261 1.1433 -0.8946,4-1|H 2.3173 -0.8753 0.8205,1-1|H -2.8498 0.0348 -0.8108,2-1|H -2.8442 0.0215 0.8227,2-1',
  '2-aminooxyethenone|C2H3NO2|20233265|3d|8|7|O -1.0392 -0.5245 0|O 2.3055 -0.1627 0|N -2.3425 0.1182 0,0-1|C -0.0892 0.4434 0,0-1|C 1.1654 0.1257 0,1-2,3-2|H -0.4213 1.4709 0.0010,3-1|H -2.7677 -0.3189 -0.8165,2-1|H -2.7677 -0.3188 0.8166,2-1',
  '2-aminooxyethyl(methyl)carbamic acid|C4H10N2O3|22286173|3d|19|18|O 1.7714 -0.521 -0.0917|O -0.7618 -1.5266 0.8369|O -2.3206 -0.9573 -0.6874|N -0.8441 0.6633 0.1135|N 3.0557 -0.6399 -0.7639,0-1|C 0.2745 1.0175 0.981,3-1|C 1.6059 0.843 0.2735,0-1,5-1|C -1.3993 1.742 -0.6906,3-1|C -1.3816 -0.6211 0.0289,1-1,2-2,3-1|H 0.2471 0.3743 1.8674,5-1|H 0.1485 2.0512 1.3214,5-1|H 2.4098 1.1478 0.9547,6-1|H 1.6414 1.4779 -0.6204,6-1|H -1.7832 2.5187 -0.0228,7-1|H -2.2151 1.3887 -1.3265,7-1|H -0.6118 2.1586 -1.3247,7-1|H 3.706 -0.2459 -0.0865,4-1|H 2.9634 0.01 -1.5425,4-1|H -1.1601 -2.4194 0.7561,1-1',
  '2-aminooxyethylcarbamic acid|C3H8N2O3|21894709|3d|16|15|O -2.0881 0.4067 0.3255|O 2.4756 1.2161 0.2189|O 2.0461 -0.6112 -1.0504|N 0.6882 -0.0399 0.7531|N -3.1842 0.7541 -0.5648,0-1|C -0.2652 -1.121 0.6616,3-1|C -1.4232 -0.7181 -0.2357,0-1,5-1|C 1.7508 0.1134 -0.1082,1-1,2-2,3-1|H -0.6155 -1.3201 1.6793,5-1|H 0.2317 -2.0143 0.2704,5-1|H -2.1187 -1.5628 -0.3131,6-1|H -1.0504 -0.4725 -1.2383,6-1|H 0.5645 0.6493 1.4886,3-1|H -3.7056 -0.1177 -0.6369,4-1|H -2.7104 0.9241 -1.4501,4-1|H 3.2388 1.3434 -0.3841,1-1',
  '2-aminooxypropan-1-ol|C3H9NO2|22286133|3d|15|14|O -0.6967 -0.6444 -0.4898|O 1.9985 -0.8461 0.1345|N -1.9047 -1.0212 0.2241,0-1|C -0.0586 0.3811 0.2699,0-1|C 1.412 0.4248 -0.1255,1-1,3-1|C -0.7506 1.7058 -0.0132,3-1|H -0.1193 0.1407 1.3404,3-1|H 1.5258 0.6178 -1.197,4-1|H 1.9623 1.1894 0.4314,4-1|H -0.7544 1.9241 -1.087,5-1|H -1.7975 1.6858 0.307,5-1|H -0.2531 2.5296 0.5083,5-1|H 1.9233 -1.0132 1.0895,1-1|H -1.7611 -2.0255 0.3172,2-1|H -2.6019 -0.8935 -0.5078,2-1',
  '2-aminooxypropionaldehyde|C3H7NO2|20380877|3d|13|12|O -0.3478 0.9459 -0.4909|O -0.753 -1.6637 -0.3328|N -1.5779 1.1666 0.2553,0-1|C 0.5539 0.2606 0.362,0-1|C 1.9676 0.4886 -0.1389,3-1|C 0.1573 -1.1981 0.3452,1-2,3-1|H 0.4877 0.6249 1.3956,3-1|H 2.0788 0.133 -1.1696,4-1|H 2.6982 -0.0393 0.482,4-1|H 2.2092 1.5566 -0.141,4-1|H 0.75 -1.8522 1.0081,5-1|H -1.2989 1.8969 0.9082,2-1|H -1.7211 0.3056 0.7786,2-1',
  '2-aminooxypropionamide|C3H8N2O2|21667752|3d|15|14|O -1.4421 0.1811 0.34|O 0.6699 -1.4208 0.7002|N 2.0587 -0.1065 -0.5742|N -2.0384 -0.8206 -0.5316,0-1|C -0.2325 0.609 -0.2634,0-1|C 0.1291 1.971 0.3071,4-1|C 0.8553 -0.4132 0.022,1-2,2-1,4-1|H -0.3498 0.7149 -1.3509,4-1|H 0.3181 1.9045 1.3849,5-1|H 1.0191 2.3957 -0.1668,5-1|H -0.7005 2.6739 0.174,5-1|H 2.187 0.7132 -1.1584,2-1|H 2.864 -0.7133 -0.4618,2-1|H -1.2509 -1.3774 -0.857,3-1|H -2.3722 -0.2515 -1.3076,3-1',
  '2-aminooxypropionic acid methyl ester|C4H9NO3|548260|3d|17|16|O -1.6549 0.7085 0.0123|O 1.6578 -0.6117 0.3232|O 0.8922 1.4248 -0.442|N -2.9578 0.1265 0.2969,0-1|C -0.6754 -0.2819 0.2843,0-1|C -0.9638 -1.4854 -0.5959,4-1|C 0.6942 0.2987 -0.0044,1-1,2-2,4-1|C 3.0078 -0.1794 0.1256,1-1|H -0.7075 -0.5409 1.3501,4-1|H -1.1004 -1.186 -1.6419,5-1|H -0.1446 -2.2117 -0.5641,5-1|H -1.8685 -2.0213 -0.2903,5-1|H 3.2209 0.6939 0.7494,7-1|H 3.1819 0.0474 -0.9305,7-1|H 3.6728 -0.9944 0.4238,7-1|H -3.4352 0.2978 -0.5868,3-1|H -3.324 0.8066 0.9614,3-1',
  '2-aminooxypropionic acid|C3H7NO3|76029|3d|14|13|O 1.5062 -0.0425 -0.1634|O -1.8635 0.2293 0.8362|O -0.9076 0.9069 -1.1077|N 1.627 1.2865 0.4164,0-1|C 0.3102 -0.6204 0.3379,0-1|C 0.1823 -2.016 -0.2472,4-1|C -0.8545 0.2562 -0.0722,1-1,2-2,4-1|H 0.3697 -0.6758 1.4321,4-1|H 0.1505 -1.9815 -1.3422,5-1|H -0.7287 -2.511 0.1036,5-1|H 1.0466 -2.6299 0.0274,5-1|H 1.7368 1.8482 -0.4266,3-1|H 2.5498 1.2199 0.8431,3-1|H -2.6188 0.7913 0.5604,1-1',
  '2-aminooxypropionohydrazide|C3H9N3O2|19105400|3d|17|16|O -1.8593 0.2783 -0.1904|O 0.6126 0.5525 -1.3408|N 1.578 -0.143 0.655|N 2.8411 0.2725 0.2871,2-1|N -1.9044 1.4363 0.5714,0-1|C -0.788 -0.4938 0.3256,0-1|C -1.0068 -1.9424 -0.0814,5-1|C 0.5268 0.0396 -0.2265,1-2,2-1,5-1|H -0.7798 -0.4558 1.4248,5-1|H -1.0399 -2.0411 -1.1724,6-1|H -0.2062 -2.5878 0.2934,6-1|H -1.9651 -2.3098 0.3008,6-1|H 1.4644 -0.5832 1.5626,2-1|H 3.1654 0.9109 1.0123,3-1|H 3.4481 -0.5446 0.3398,3-1|H -1.844 2.1675 -0.1355,4-1|H -2.8651 1.4393 0.9106,4-1',
  '2-aminoperacetic acid|C2H5NO3|18462432|3d|11|10|O -1.1221 0.7809 -5.0E-4|O -0.099 -1.289 0.0029|O -2.3107 -0.0563 -0.0031,0-1|N 2.3654 -0.1305 -0.0054|C 1.2139 0.7613 0.0045,3-1|C -0.0474 -0.0664 0.0017,0-1,1-2,4-1|H 1.2311 1.4011 -0.8826,4-1|H 1.2347 1.3743 0.9102,4-1|H 3.2206 0.4243 -0.0045,3-1|H 2.3776 -0.6644 -0.8739,3-1|H -2.4858 0.0159 0.9508,2-1',
  '2-aminoperoxyacrylic acid|C3H5NO3|18702105|3d|12|11|O 1.1204 -0.7743 -1.0E-4|O 0.6641 1.485 1.0E-4|O 2.4849 -0.272 -1.0E-4,0-1|N -1.3923 -1.4651 1.0E-4|C -1.124 -0.1274 1.0E-4,3-1|C 0.3023 0.3165 2.0E-4,0-1,1-2,4-1|C -2.0554 0.8374 -2.0E-4,4-2|H -2.3513 -1.7892 1.0E-4,3-1|H -0.6306 -2.1318 6.0E-4,3-1|H -3.1116 0.5847 -4.0E-4,6-1|H -1.8097 1.8941 -3.0E-4,6-1|H 2.6339 -0.3875 0.9541,2-1',
  '2-aminoperoxybutyric acid|C4H9NO3|17778343|3d|17|16|O -1.3551 -0.5954 0.5957|O -0.9309 1.1352 -0.8711|O -2.6389 -0.5568 -0.0853,0-1|N 1.5475 1.4969 0.1325|C 0.7798 0.3904 0.7023,3-1|C 1.4769 -0.9578 0.4825,4-1|C 1.7028 -1.2941 -0.9852,5-1|C -0.582 0.3815 0.0286,0-1,1-2,4-1|H 0.6359 0.5758 1.7726,4-1|H 0.8938 -1.7649 0.9423,5-1|H 2.4476 -0.9499 0.9944,5-1|H 2.3309 -0.5478 -1.481,6-1|H 0.7594 -1.3736 -1.5338,6-1|H 2.2127 -2.2597 -1.0686,6-1|H 2.4741 1.5223 0.5563,3-1|H 1.1013 2.3819 0.3712,3-1|H -2.4555 -1.2992 -0.6862,2-1',
  '2-aminoprop-2-en-1-ol|C3H7NO|18539728|3d|12|11|O -1.8331 0.0195 0.3886|N 0.6989 1.3508 -0.0337|C -0.8495 -0.4761 -0.5111,0-1|C 0.5114 -0.0037 -0.0746,1-1,2-1|C 1.4722 -0.8905 0.2309,3-2|H -1.0743 -0.1026 -1.5162,2-1|H -0.922 -1.5688 -0.528,2-1|H 1.5954 1.7301 0.2443,1-1|H -0.0613 1.9716 -0.2816,1-1|H 2.4601 -0.5633 0.5391,4-1|H 1.2957 -1.9599 0.1814,4-1|H -2.6967 -0.289 0.0652,0-1',
  '2-aminopropan-1-ol|C3H9NO|5126|3d|14|13|O 1.9433 0.0527 -0.1163|N -1.6424 -0.7963 0.0291|C -0.4603 -0.0144 -0.3292,1-1|C 0.7825 -0.6721 0.2716,0-1,2-1|C -0.6231 1.4301 0.1448,2-1|H -0.3683 0.0018 -1.4217,2-1|H 0.7428 -0.6823 1.3662,3-1|H 0.8966 -1.7056 -0.0732,3-1|H 0.2242 2.0469 -0.1726,4-1|H -0.6934 1.4885 1.2368,4-1|H -1.5304 1.8779 -0.2759,4-1|H -1.7456 -0.8227 1.0431,1-1|H -1.5178 -1.7636 -0.267,1-1|H 1.9867 0.0381 -1.0876,0-1',
  '2-aminopropan-2-ol|C3H9NO|4557599|3d|14|13|O -0.0574 0.2543 -1.4112|N -4.0E-4 -1.4537 0.2463|C 0.0016 -0.0167 -0.0128,0-1,1-1|C 1.2839 0.6 0.5434,2-1|C -1.2276 0.6161 0.6342,2-1|H 1.3145 1.6773 0.3426,3-1|H 1.3748 0.4487 1.6246,3-1|H 2.1698 0.1729 0.0584,3-1|H -1.2566 1.6947 0.4398,4-1|H -1.2444 0.4621 1.7187,4-1|H -2.1517 0.2041 0.2112,4-1|H 0.8 -1.8856 -0.2134,1-1|H -0.8301 -1.8732 -0.171,1-1|H 0.6529 -0.2591 -1.8321,0-1',
  '2-aminopropane-1,1,1-triol|C3H9NO3|18625039|3d|16|15|O 0.7258 0.0371 1.4335|O 1.3302 -1.1311 -0.5198|O 1.221 1.2108 -0.5253|N -1.4871 -1.2539 0.0359|C -0.8188 -0.0419 -0.4511,3-1|C 0.663 0.0117 0.0088,0-1,1-1,2-1,4-1|C -1.634 1.1674 0.018,4-1|H -0.8419 -0.063 -1.5484,4-1|H -1.6688 1.2344 1.111,6-1|H -1.2083 2.101 -0.3641,6-1|H -2.666 1.109 -0.347,6-1|H -0.9881 -2.0756 -0.3027,3-1|H -2.4279 -1.3074 -0.3525,3-1|H 1.6678 0.0809 1.6687,0-1|H 2.2579 -1.0658 -0.2376,1-1|H 2.1509 1.2333 -0.2435,2-1',
  '2-aminopropane-1,1,2-triol|C3H9NO3|18705536|3d|16|15|O -1.1998 1.2031 0.5495|O 1.5305 1.145 -0.0262|O 1.5124 -1.188 -0.0661|N -1.3113 -1.1722 0.5563|C -0.618 0.0054 0.0322,0-1,3-1|C 0.8671 -0.0247 0.4443,1-1,2-1,4-1|C -0.7809 0.0314 -1.4899,4-1|H 0.9391 -0.0283 1.5396,5-1|H -1.84 0.0851 -1.7707,6-1|H -0.3121 0.9239 -1.9201,6-1|H -0.3456 -0.8516 -1.9699,6-1|H -0.8958 -2.0186 0.1683,3-1|H -2.2824 -1.1655 0.2473,3-1|H -2.1599 1.1367 0.4115,0-1|H 2.2861 1.3029 0.5649,1-1|H 2.2586 -1.3832 0.5257,2-1',
  '2-aminopropane-1,1,3-triol|C3H9NO3|5232345|3d|16|15|O -1.9944 0.2387 -0.8183|O -0.9664 0.9413 1.1718|O 2.1745 0.8561 -0.4138|N -0.2914 -1.783 0.3182|C 0.2349 -0.5801 -0.3329,3-1|C -0.7635 0.5842 -0.1901,0-1,1-1,4-1|C 1.6064 -0.2572 0.2651,2-1,4-1|H 0.3477 -0.7951 -1.4031,4-1|H -0.3711 1.4675 -0.706,5-1|H 2.2898 -1.1056 0.1466,6-1|H 1.5389 -0.0161 1.3316,6-1|H 0.3346 -2.5686 0.1458,3-1|H -1.1877 -2.0315 -0.0985,3-1|H -2.415 1.0682 -1.1015,0-1|H -0.9501 0.1243 1.6982,1-1|H 3.0427 1.024 -0.0095,2-1',
  '2-aminopropane-1,1-diol|C3H9NO2|6395820|3d|15|14|O 1.6915 0.6944 -0.4326|O 0.8725 -1.0583 0.864|N -1.6877 -0.7923 -0.3741|C -0.6767 0.2666 -0.4221,2-1|C 0.7282 -0.3518 -0.3627,0-1,1-1,3-1|C -0.9278 1.2414 0.7276,3-1|H -0.7807 0.8201 -1.3633,3-1|H 0.8805 -1.04 -1.2028,4-1|H -1.927 1.6852 0.6494,5-1|H -0.2061 2.0649 0.712,5-1|H -0.8587 0.7508 1.7048,5-1|H -1.5646 -1.4189 -1.1685,2-1|H -2.6167 -0.3845 -0.4713,2-1|H 2.5149 0.3013 -0.7682,0-1|H 1.5677 -1.7244 0.7289,1-1',
  '2-aminopropane-1,2,3-triol|C3H9NO3|447648|3d|16|15|O -0.7587 1.2569 -0.9408|O 1.7645 -1.1851 0.083|O -1.7705 -1.1683 -0.0293|N 0.756 1.3586 0.8916|C 0.0082 0.4864 -0.0142,0-1,3-1|C 0.9747 -0.4023 -0.8089,1-1,4-1|C -0.9742 -0.3461 0.8186,2-1,4-1|H 1.6447 0.197 -1.4368,5-1|H 0.437 -1.0772 -1.4835,5-1|H -1.6657 0.3075 1.3634,6-1|H -0.4587 -0.9877 1.5417,6-1|H 1.3897 1.9468 0.3521,3-1|H 0.1113 1.9912 1.3635,3-1|H -0.1477 1.8829 -1.365,0-1|H 2.235 -0.5687 0.6698,1-1|H -2.3771 -1.6666 0.5446,2-1',
  '2-aminopropane-1,2-diol|C3H9NO2|22462707|3d|15|14|O 0.3979 -0.1721 1.4251|O -2.0149 -0.0652 -0.0121|N 1.5427 0.8556 -0.3884|C 0.4113 0.0203 0.0109,0-1,2-1|C -0.8906 0.7185 -0.3993,1-1,3-1|C 0.5536 -1.3571 -0.6363,3-1|H -0.9381 0.8765 -1.4826,4-1|H -0.9839 1.687 0.1053,4-1|H 1.4924 -1.8392 -0.3377,5-1|H -0.2473 -2.0304 -0.3095,5-1|H 0.5293 -1.2985 -1.7298,5-1|H 1.5563 0.9608 -1.4024,2-1|H 2.416 0.3918 -0.1411,2-1|H 1.2882 -0.4663 1.6822,0-1|H -2.8102 0.4205 -0.2902,1-1',
  '2-aminopropane-1,3-diol|C3H9NO2|68294|3d|15|14|O 1.2351 -1.2835 -0.5813|O -2.041 -0.5042 0.1141|N 1.0266 1.5366 -0.1624|C 0.0923 0.5821 0.4374,2-1|C 0.8144 -0.7457 0.6664,0-1,3-1|C -1.1275 0.4148 -0.4741,1-1,3-1|H -0.2366 0.9616 1.4122,3-1|H 0.1587 -1.4778 1.1482,4-1|H 1.6954 -0.6204 1.3058,4-1|H -1.6457 1.3718 -0.6014,5-1|H -0.85 0.0407 -1.4657,5-1|H 1.815 1.6863 0.466,2-1|H 0.5694 2.4411 -0.2705,2-1|H 1.8183 -0.627 -0.9993,0-1|H -2.801 -0.5756 -0.4883,1-1',
  '2-aminopropanehydroxamic acid|C3H8N2O2|220710|3d|15|14|O -0.4526 -0.1017 -1.3988|O -2.6216 -0.0034 0.2027|N 1.7521 1.2436 -0.0019|N -1.3252 0.0328 0.7334,1-1|C 1.0668 0.0496 0.4858,2-1|C 1.88 -1.1971 0.1601,4-1|C -0.2995 -0.0237 -0.1813,0-2,3-1,4-1|H 0.9591 0.1261 1.5737,4-1|H 1.3578 -2.097 0.5032,5-1|H 2.0415 -1.3056 -0.9188,5-1|H 2.8599 -1.1682 0.649,5-1|H 2.6785 1.3034 0.4192,2-1|H 1.2476 2.0755 0.3024,2-1|H -1.2408 -0.0236 1.7417,3-1|H -2.8182 0.9479 0.1644,1-1',
  '2-aminopropionaldehyde|C3H7NO|188982|3d|12|11|O -1.7957 -0.0331 0.2772|N 0.5076 1.3958 0.0872|C 0.5373 0.0298 -0.4233,1-1|C 1.5834 -0.8044 0.3021,2-1|C -0.8327 -0.5881 -0.2433,0-2,2-1|H 0.7559 0.0497 -1.4959,2-1|H 2.5834 -0.3742 0.1813,3-1|H 1.6058 -1.8261 -0.0931,3-1|H 1.3683 -0.8757 1.3747,3-1|H 0.2801 1.3945 1.0808,1-1|H -0.2269 1.9259 -0.3797,1-1|H -0.9363 -1.6138 -0.6397,4-1',
  '2-aminopropionamide|C3H8N2O|350287|3d|14|13|O -1.0772 1.0378 -0.7075|N 1.4224 1.0447 0.4783|N -1.64 -0.8276 0.5066|C 0.6953 -0.2185 0.3838,1-1|C 1.3424 -1.1237 -0.6569,3-1|C -0.7429 0.0873 -0.0043,0-2,2-1,3-1|H 0.7204 -0.7085 1.3633,3-1|H 2.3864 -1.3347 -0.4014,4-1|H 0.8119 -2.0801 -0.7213,4-1|H 1.319 -0.6717 -1.6553,4-1|H 0.9618 1.6614 1.1463,1-1|H 1.4097 1.5257 -0.4202,1-1|H -1.3501 -1.6156 1.0769,2-1|H -2.6336 -0.7421 0.3203,2-1',
  '2-aminopropionamidine|C3H9N3|20436426|3d|15|14|N -1.2962 -1.2232 0.2947|N 1.0419 0.3035 1.2932|N 1.6656 -0.159 -0.9304|C -0.6994 -0.1139 -0.4437,0-1|C -1.4695 1.1765 -0.1957,3-1|C 0.7576 0.0161 -0.0181,1-1,2-2,3-1|H -0.7348 -0.344 -1.5154,3-1|H -1.5206 1.4274 0.8697,4-1|H -0.9867 2.0172 -0.706,4-1|H -2.4957 1.0982 -0.5709,4-1|H -0.8352 -2.0947 0.0354,0-1|H -2.2737 -1.3279 0.0251,0-1|H 0.3104 0.4159 1.9869,1-1|H 1.9995 0.3972 1.6141,1-1|H 2.5902 -0.0439 -0.5009,2-1',
  '2-aminopropionic acid amino ester|C3H8N2O2|18546419|3d|15|14|O -1.2097 -0.6959 0.2982|O -0.5418 1.4091 -0.3958|N 2.045 0.8647 0.1777|N -2.5447 -0.2194 -0.0272,0-1|C 1.0911 -0.2242 0.385,2-1|C 1.4554 -1.4253 -0.4774,4-1|C -0.2953 0.291 0.0395,0-1,1-2,4-1|H 1.1018 -0.4989 1.4457,4-1|H 1.3902 -1.1861 -1.5451,5-1|H 0.7798 -2.2668 -0.2893,5-1|H 2.4742 -1.768 -0.2659,5-1|H 2.9851 0.5437 0.4061,2-1|H 1.8405 1.6261 0.824,2-1|H -2.8513 -0.9482 -0.6699,3-1|H -3.024 -0.3901 0.8555,3-1',
  '2-aminopropionic acid azido ester|C3H6N4O2|22466307|3d|15|14|O 0.4768 -0.2602 0.1999|O -0.7682 1.6041 -0.3636|N -3.0816 0.3524 0.2755|N 1.5582 0.5608 -0.1419,0-1|N 2.6448 -0.0272 -0.0024,3-2|N 3.6389 -0.571 0.1272,4-2|C -1.8593 -0.4414 0.394,2-1|C -1.9257 -1.6629 -0.5132,6-1|C -0.6838 0.4455 0.0245,0-1,1-2,6-1|H -1.7435 -0.7485 1.4395,6-1|H -1.9807 -1.3747 -1.5694,7-1|H -1.0382 -2.2936 -0.3926,7-1|H -2.8012 -2.2792 -0.2813,7-1|H -3.0606 1.1157 0.9508,2-1|H -3.8873 -0.2216 0.5215,2-1',
  '2-aminopropionic acid methyl ester|C4H9NO2|111314|3d|16|15|O 1.2305 0.6355 -0.2775|O 0.4951 -1.441 0.3995|N -2.077 -0.813 -0.1802|C -1.0857 0.2399 -0.3931,2-1|C -1.4207 1.4451 0.475,3-1|C 0.2793 -0.3166 -0.0341,0-1,1-2,3-1|C 2.5785 0.2501 0.0105,0-1|H -1.083 0.5147 -1.4535,3-1|H -1.3678 1.199 1.542,4-1|H -0.7199 2.2677 0.2953,4-1|H -2.4277 1.8193 0.2603,4-1|H -1.8962 -1.587 -0.8187,2-1|H -3.0048 -0.4626 -0.4156,2-1|H 2.685 0.011 1.0729,6-1|H 3.2314 1.0944 -0.2264,6-1|H 2.869 -0.6033 -0.6096,6-1',
  '2-aminopropionic acid|C3H7NO2|602|3d|13|12|O 1.4573 -1.0438 0.2682|O 1.2492 1.1165 -0.4047|N -1.4105 1.1507 0.1821|C -0.7085 -0.1136 0.3937,2-1|C -1.3345 -1.2 -0.4702,3-1|C 0.747 0.0903 0.0308,0-1,1-2,3-1|H -0.7666 -0.3737 1.4558,3-1|H -0.858 -2.1695 -0.2878,4-1|H -2.4023 -1.3127 -0.2521,4-1|H -1.2248 -0.9797 -1.5384,4-1|H -2.3916 1.042 0.4376,2-1|H -1.4071 1.3875 -0.8099,2-1|H 2.4062 -0.9341 0.0447,0-1',
  '2-aminopropionitrile|C3H6N2|411840|3d|11|10|N -1.1516 1.2252 0.1785|N 2.0329 -0.0326 0.1395|C -0.5432 0.0261 -0.3933,0-1|C -1.2341 -1.2128 0.1686,2-1|C 0.8961 -0.0060 -0.0934,1-3,2-1|H -0.6821 0.0512 -1.4798,2-1|H -1.1238 -1.283 1.2574,3-1|H -2.305 -1.207 -0.0636,3-1|H -0.8062 -2.1253 -0.2626,3-1|H -1.1071 1.187 1.1967,0-1|H -2.1443 1.2475 -0.0535,0-1',
  '2-aminopropionohydrazide|C3H9N3O|12353887|3d|16|15|O -0.4239 -1.2521 -0.7336|N 1.9779 -0.836 0.5537|N -1.3267 0.5559 0.409|N -2.6246 0.215 0.088,2-1|C 1.0697 0.2957 0.3874,1-1|C 1.6161 1.2617 -0.6564,4-1|C -0.2884 -0.2402 -0.0481,0-2,2-1,4-1|H 0.972 0.8061 1.3521,4-1|H 2.6001 1.6445 -0.3648,5-1|H 1.7118 0.7834 -1.6381,5-1|H 0.9452 2.1192 -0.778,5-1|H 2.8923 -0.4973 0.8515,1-1|H 2.1315 -1.2918 -0.3457,1-1|H -1.175 1.3921 0.9644,2-1|H -3.1346 0.1325 0.9665,3-1|H -3.0288 1.0147 -0.3978,3-1',
  '2-aminopropionyl chloride|C3H6ClNO|11217237|3d|12|11|Cl 1.9895 0.8087 0.4543|O 0.8106 -1.2717 -0.6837|N -1.5632 -0.8258 0.6085|C -0.6761 0.3129 0.3794,2-1|C -1.242 1.2074 -0.7149,3-1|C 0.6812 -0.2315 -0.0436,0-1,1-2,3-1|H -0.5849 0.8709 1.317,3-1|H -2.2364 1.579 -0.4447,4-1|H -1.3242 0.6757 -1.6701,4-1|H -0.5943 2.075 -0.8815,4-1|H -1.1575 -1.4471 1.3071,2-1|H -1.6626 -1.3721 -0.2462,2-1',
  '2-aminopropyl(methyl)amine|C4H12N2|13743611|3d|18|17|N 1.4261 -0.348 -0.2711|N -2.0619 0.9721 0.0955|C -1.0317 0.0254 -0.3406,1-1|C 0.3369 0.5352 0.1351,0-1,2-1|C -1.3788 -1.3591 0.2069,2-1|C 2.7094 0.1744 0.1742,0-1|H -1.0444 -0.0127 -1.4364,2-1|H 0.332 0.6248 1.2297,3-1|H 0.5053 1.5399 -0.2748,3-1|H -1.3593 -1.375 1.3025,4-1|H -2.3781 -1.6713 -0.1175,4-1|H -0.6723 -2.114 -0.1533,4-1|H 1.4306 -0.4389 -1.2867,0-1|H -2.0899 1.0087 1.114,1-1|H -2.9798 0.6413 -0.1998,1-1|H 2.9195 1.1554 -0.2646,5-1|H 3.5072 -0.5086 -0.1339,5-1|H 2.7492 0.2537 1.2655,5-1',
  '2-aminopropylcarbamic acid|C4H10N2O2|22026271|3d|18|17|O 2.7453 -0.7904 -0.0883|O 1.8174 1.2241 -0.5529|N 0.6421 -0.4051 0.6267|N -2.8086 0.845 -0.0136|C -1.5889 0.0878 -0.2986,3-1|C -0.5861 0.3137 0.8355,2-1,4-1|C -1.9508 -1.3878 -0.4624,4-1|C 1.7297 0.1125 -0.0463,0-1,1-2,2-1|H -1.1627 0.4487 -1.2424,4-1|H -0.3534 1.3812 0.9312,5-1|H -0.9953 -0.0258 1.7943,5-1|H -2.3586 -1.8069 0.4644,6-1|H -2.6999 -1.5226 -1.2511,6-1|H -1.0749 -1.9813 -0.7448,6-1|H 0.7142 -1.3497 0.9926,2-1|H -3.4658 0.7416 -0.7859,3-1|H -2.5897 1.8388 0.0453,3-1|H 3.5276 -0.438 -0.564,0-1',
  '2-aminosuccinaldehyde|C4H7NO2|22284062|3d|14|13|O -0.7068 1.7943 -0.4467|O 2.0867 0.259 0.6847|N -1.8217 -1.3285 0.1405|C -0.6361 -0.5025 0.3598,2-1|C 0.4058 -0.8017 -0.718,3-1|C -1.1281 0.9322 0.3181,0-2,3-1|C 1.8002 -0.3528 -0.3385,1-2,4-1|H -0.2389 -0.6941 1.3624,3-1|H 0.1516 -0.3369 -1.6772,4-1|H 0.4835 -1.8839 -0.883,4-1|H -2.4799 -1.1975 0.9082,2-1|H -1.5615 -2.314 0.1607,2-1|H -1.8961 1.1903 1.0695,5-1|H 2.5841 -0.6082 -1.0725,6-1',
  '2-aminosuccinamide|C4H9N3O2|426319|3d|18|17|O -1.035 0.8925 -1.3446|O 1.438 1.0998 0.825|N -1.56 -1.8539 0.0961|N -2.2161 1.1281 0.6111|N 2.9364 -0.1178 -0.4223|C -0.6777 -0.7337 0.4257,2-1|C 0.7208 -1.0152 -0.1323,5-1|C -1.3118 0.4948 -0.2155,0-2,3-1,5-1|C 1.7053 0.1054 0.1568,1-2,4-1,6-1|H -0.6277 -0.6045 1.5133,5-1|H 1.1248 -1.9344 0.311,6-1|H 0.6852 -1.1601 -1.2202,6-1|H -2.467 -1.7166 0.5411,2-1|H -1.1807 -2.7147 0.4891,2-1|H -2.436 0.7862 1.5411,3-1|H -2.704 1.9638 0.3061,3-1|H 3.1358 -0.9479 -0.9712,4-1|H 3.6926 0.55 -0.314,4-1',
  '2-aminosuccinic acid diamino ester|C4H9N3O4|21924956|3d|20|19|O -1.449 1.2224 0.4955|O 2.6992 -0.2404 -0.6604|O -2.393 -0.1777 -1.0872|O 1.4224 0.7422 1.0036|N -1.4719 -2.2936 0.4337|N -2.2908 2.2391 -0.1144,0-1|N 3.688 0.7613 -0.2946,1-1|C -0.7441 -1.0238 0.501,4-1|C 0.5772 -1.1553 -0.2629,7-1|C -1.632 0.0284 -0.1494,0-1,2-2,7-1|C 1.5939 -0.1028 0.1349,1-1,3-2,8-1|H -0.5894 -0.7781 1.5576,7-1|H 1.0427 -2.1254 -0.0465,8-1|H 0.408 -1.0805 -1.344,8-1|H -2.3247 -2.2278 0.9887,4-1|H -0.9133 -3.031 0.8622,4-1|H -2.7989 2.5753 0.7023,5-1|H -1.5947 2.9494 -0.3359,5-1|H 4.497 0.1683 -0.1158,6-1|H 3.8471 1.2051 -1.1979,6-1',
  '2-aminosuccinic acid|C4H7NO4|424|3d|16|15|O -0.6608 1.5956 0.8951|O 2.0097 -0.1567 1.1205|O -1.9745 0.9718 -0.8428|O 2.2166 0.5661 -1.0216|N -1.803 -1.6945 0.0965|C -0.7466 -0.7448 0.3516,4-1|C 0.5034 -1.0783 -0.4675,5-1|C -1.2005 0.676 0.0595,0-1,2-2,5-1|C 1.6556 -0.1351 -0.1914,1-1,3-2,6-1|H -0.5154 -0.8001 1.4223,5-1|H 0.2845 -1.0171 -1.5414,6-1|H 0.8506 -2.099 -0.2674,6-1|H -2.07 -1.6721 -0.8868,4-1|H -2.6358 -1.4465 0.6287,4-1|H -0.9651 2.5044 0.6859,0-1|H 2.7559 0.4521 1.3075,1-1',
  '2-aminosuccinonitrile|C4H5N3|543247|3d|12|11|N -1.8036 -1.466 0.0227|N -1.363 1.9134 -0.1682|N 2.6456 0.4862 0.1885|C -0.6943 -0.5772 0.3726,0-1|C 0.5577 -1.0031 -0.4093,3-1|C -1.0674 0.8162 0.0678,1-3,3-1|C 1.725 -0.1695 -0.074,2-3,4-1|H -0.5 -0.6678 1.4485,3-1|H 0.7971 -2.0511 -0.1887,4-1|H 0.3759 -0.9396 -1.4904,4-1|H -2.6082 -1.2596 0.6142,0-1|H -1.5458 -2.4315 0.2244,0-1',
  '2-aminovinylamine|C2H6N2|429379|3d|10|9|N -1.8402 -0.1095 1.0E-4|N 1.8402 0.1095 1.0E-4|C -0.5655 0.3563 -1.0E-4,0-1|C 0.5655 -0.3564 -1.0E-4,1-1,2-2|H -0.5331 1.4407 -2.0E-4,2-1|H 0.5332 -1.4409 0,3-1|H -2.6128 0.5444 -4.0E-4,0-1|H -2.016 -1.1063 3.0E-4,0-1|H 2.0157 1.1065 -2.0E-4,1-1|H 2.6129 -0.5442 -7.0E-4,1-1',
  '2-ammonio-2-methyl-propan-1-olate|C4H11NO|11679807|3d|17|16|O -2.0003 0.0121 0.1247|N 1.4396 -0.0802 -1.0586|C 0.3647 -3.0E-4 0.0053,1-1|C -1.009 -0.1151 -0.7466,0-1,2-1|C 0.637 -1.1676 0.967,2-1|C 0.5681 1.3511 0.7082,2-1|H 1.3537 0.6838 -1.7427,1-1|H 1.3905 -0.9658 -1.5806,1-1|H 2.3827 -0.0189 -0.6511,1-1|H -0.9552 -1.056 -1.32,3-1|H -0.963 0.6248 -1.5638,3-1|H 0.5311 -2.1331 0.4592,4-1|H -0.0552 -1.1573 1.8159,4-1|H 1.6529 -1.1173 1.3762,4-1|H -0.1133 1.4712 1.5574,5-1|H 0.3986 2.1863 0.0192,5-1|H 1.5883 1.4457 1.0986,5-1',
  '2-ammonio-2-methyl-propionate|C4H9NO2|5245672|3d|16|15|O 1.5321 -1.0985 0.0727|O 1.4768 1.1798 -0.0167|N -1.1626 -0.6763 1.2103|C -0.5889 0.0022 -0.0016,2-1|C -1.2163 1.3941 -0.0656,3-1|C -0.9997 -0.827 -1.22,3-1|C 0.9586 0.0257 0.0208,0-1,1-2,3-1|H -0.9174 -0.1715 2.0728,2-1|H -0.805 -1.6362 1.3081,2-1|H -2.1892 -0.7338 1.168,2-1|H -0.8846 1.9395 -0.9567,4-1|H -2.3105 1.3401 -0.1042,4-1|H -0.9451 1.9957 0.8098,4-1|H -0.5832 -0.4044 -2.142,5-1|H -2.0899 -0.8556 -1.3329,5-1|H -0.6527 -1.8645 -1.1495,5-1',
  '2-ammonio-2-ureido-acetate|C3H7N3O3|25245358|3d|16|15|O 2.118 -0.7625 -1.041|O 2.6317 -0.1461 1.1003|O -2.3164 0.9803 0.3415|N 0.3243 1.5839 -0.7282|N -0.5539 -0.5038 0.0308|N -2.7282 -1.2338 -0.1095|C 0.5257 0.4517 0.2201,3-1,4-1|C 1.894 -0.2182 0.077,0-1,1-2,6-1|C -1.8952 -0.1515 0.109,2-2,4-1,5-1|H 0.4115 0.8861 1.2197,6-1|H 1.0657 2.2902 -0.6303,3-1|H -0.5735 2.0585 -0.5672,3-1|H 0.3323 1.2571 -1.7032,3-1|H -0.3207 -1.4807 -0.1205,4-1|H -2.3602 -2.1595 -0.3011,5-1|H -3.7374 -1.1331 -0.085,5-1',
  '2-ammonio-3-[hydroxy(nitroso)amino]propionate|C3H7N3O4|44459810|3d|17|16|O -1.4013 -0.0747 1.4164|O 1.8991 0.877 -1.3135|O 1.8846 1.4887 0.8853|O -3.2434 0.6641 -0.29|N 2.0344 -1.7896 0.0369|N -1.2696 0.0031 -0.0307,0-1|N -2.4309 -0.2151 -0.6,3-2,5-1|C 1.0914 -0.6616 0.323,4-1|C -0.2471 -0.9915 -0.3442,5-1,7-1|C 1.6829 0.6995 -0.0832,1-1,2-2,7-1|H 0.9853 -0.6865 1.4143,7-1|H -0.5766 -1.9948 -0.0361,8-1|H -0.1012 -1.0299 -1.4331,8-1|H 1.6619 -2.6894 0.3689,4-1|H 2.9398 -1.6439 0.5033,4-1|H 2.2186 -1.8816 -0.9711,4-1|H -1.1795 0.8432 1.6501,0-1',
  '2-ammonio-3-chloro-propionate|C3H6ClNO2|23644508|3d|13|12|Cl 2.023 0.7707 -0.9034|O -1.9188 -0.3951 -0.5846|O -1.0189 1.5186 0.2711|N 0.3818 -1.8242 -0.1264|C 0.1267 -0.5408 0.6027,3-1|C 1.462 0.1955 0.6894,0-1,4-1|C -1.0557 0.2754 0.0512,1-1,2-2,4-1|H -0.1626 -0.8519 1.614,4-1|H -0.4672 -2.404 -0.1634,3-1|H 1.1137 -2.3841 0.3312,3-1|H 0.68 -1.6524 -1.0958,3-1|H 1.3784 1.0763 1.3338,5-1|H 2.2472 -0.4453 1.1042,5-1',
  '2-ammonio-3-hydroxy-2-methyl-propionate|C4H9NO3|25202874|3d|17|16|O 2.0413 0.8509 -0.0302|O -2.1109 0.3338 -0.1312|O -0.3487 1.7739 0.0252|N -0.4709 -1.7954 -0.6828|C 0.0833 -0.576 -1.0E-4,3-1|C 1.4512 -0.2975 -0.63,0-1,4-1|C 0.2396 -0.9211 1.4838,4-1|C -0.8849 0.6314 -0.0347,1-1,2-2,4-1|H 2.1415 -1.1416 -0.5213,5-1|H 1.3457 -0.0839 -1.6993,5-1|H -1.38 -2.0684 -0.2858,3-1|H 0.1591 -2.6042 -0.5937,3-1|H -0.6166 -1.6267 -1.6873,3-1|H 0.9559 -1.7376 1.631,6-1|H -0.7149 -1.2387 1.9214,6-1|H 0.5861 -0.0633 2.0714,6-1|H 2.3418 0.599 0.8592,0-1',
  '2-ammonio-3-hydroxy-2-methylol-propionate|C4H9NO4|25201639|3d|18|17|O 1.704 -1.2181 -0.1071|O 1.1149 0.6613 1.6603|O -2.0358 0.038 0.7302|O -0.7664 -1.7447 0.0852|N -0.6038 1.3038 -1.5689|C -0.0222 0.4532 -0.4739,4-1|C 1.1049 -0.3839 -1.0932,0-1,5-1|C 0.5449 1.4043 0.5877,1-1,5-1|C -1.0405 -0.514 0.1797,2-1,3-2,5-1|H 1.888 0.2607 -1.5094,6-1|H 0.7331 -1.0226 -1.9036,6-1|H -0.2384 2.0476 1.0043,7-1|H 1.326 2.0479 0.167,7-1|H -1.3674 1.8963 -1.2163,4-1|H -0.9922 0.7252 -2.3258,4-1|H 0.1017 1.9255 -1.9868,4-1|H 2.4095 -1.7203 -0.5493,0-1|H 1.4594 1.3058 2.3018,1-1',
  '2-ammonio-3-hydroxy-3-keto-propionate|C3H5NO4|5245668|3d|13|12|O 1.1201 1.6409 0.2789|O 2.1754 -0.2226 -0.4684|O -1.2835 -0.0492 -1.3763|O -2.1481 0.5907 0.6405|N 0.2138 -1.9068 0.4024|C -0.0118 -0.4399 0.5719,4-1|C 1.2087 0.3011 0.0701,0-1,1-2,5-1|C -1.2746 0.0858 -0.1191,2-1,3-2,5-1|H -0.073 -0.2889 1.6554,5-1|H 1.0601 -2.2189 0.8976,4-1|H 0.3222 -2.1602 -0.5889,4-1|H -0.5769 -2.4492 0.7747,4-1|H 1.9131 2.1151 -0.0505,0-1',
  '2-ammonio-3-hydroxy-propionate|C3H7NO3|6857552|3d|14|13|O -1.736 1.3599 -0.0664|O 1.2095 0.2826 1.2688|O 1.6301 0.7308 -0.9283|N -0.1985 -2.0146 -0.0964|C -0.2841 -0.5491 -0.3928,3-1|C -1.5984 -0.0333 0.1855,0-1,4-1|C 0.9774 0.2237 0.0296,1-1,2-2,4-1|H -0.3512 -0.4899 -1.4869,4-1|H -1.6334 -0.1829 1.2703,5-1|H -2.453 -0.5501 -0.2645,5-1|H -0.1382 -2.1916 0.9153,3-1|H 0.6338 -2.4332 -0.5325,3-1|H -1.0187 -2.5228 -0.4536,3-1|H -2.584 1.6373 0.3202,0-1',
  '2-ammonio-3-methoxy-propionate|C4H9NO3|25201448|3d|17|16|O -1.5969 -0.1185 0.4823|O 1.0315 -1.6668 -0.2712|O 2.322 -0.0323 0.6609|N 0.4591 1.8938 0.1748|C 0.4354 0.6168 -0.6074,3-1|C -1.031 0.2301 -0.7755,0-1,4-1|C 1.3525 -0.4716 -0.0233,1-1,2-2,4-1|C -2.9726 -0.4515 0.3595,0-1|H 0.8463 0.8808 -1.5891,4-1|H -1.1129 -0.6281 -1.4535,5-1|H -1.5957 1.0615 -1.2163,5-1|H 0.0755 1.7627 1.1203,3-1|H -0.0896 2.6328 -0.2849,3-1|H 1.4196 2.2473 0.2781,3-1|H -3.3524 -0.7152 1.3502,7-1|H -3.1018 -1.3121 -0.304,7-1|H -3.5426 0.4037 -0.016,7-1',
  '2-ammonio-4-hydroxy-butyrate|C4H9NO3|25245858|3d|17|16|O 3.0726 -0.417 0.2713|O -2.3695 -0.0848 0.657|O -1.0193 -1.6682 -0.2777|N -0.5494 1.913 0.1505|C -0.4709 0.6163 -0.5927,3-1|C 1.0027 0.2275 -0.7475,4-1|C 1.7158 -0.1025 0.5612,0-1,5-1|C -1.382 -0.4842 -0.022,1-1,2-2,4-1|H -0.8666 0.8488 -1.5892,4-1|H 1.0921 -0.6341 -1.4223,5-1|H 1.5477 1.0354 -1.2544,5-1|H 0.0511 2.6327 -0.2737,3-1|H -0.2669 1.8083 1.1337,3-1|H -1.5107 2.2796 0.1491,3-1|H 1.7077 0.7498 1.2465,6-1|H 1.2624 -0.9639 1.0596,6-1|H 3.5047 -0.6224 1.1179,0-1',
  '2-ammonioacetate|C2H5NO2|5257127|3d|10|9|O -1.5979 -0.6926 0.1535|O -0.5013 1.3004 -0.0595|N 1.9517 0.0354 0.1988|C 0.7343 -0.6823 -0.2607,2-1|C -0.5868 0.0391 -0.0321,0-1,1-2,3-1|H 0.8673 -0.8605 -1.3322,3-1|H 0.7377 -1.645 0.2602,3-1|H 2.0521 0.9434 -0.2739,2-1|H 2.8022 -0.5099 0.0053,2-1|H 1.9218 0.2136 1.2113,2-1',
  '2-ammoniobut-3-enoate|C4H7NO2|11332421|3d|14|13|O -1.3898 -0.151 1.2301|O -1.6852 -0.8253 -0.9337|N 0.2253 1.9124 -0.2209|C 0.2421 0.4269 -0.3931,2-1|C 1.3277 -0.2202 0.4188,3-1|C -1.0737 -0.2471 0.0106,0-1,1-2,3-1|C 2.3535 -0.8957 -0.112,4-2|H 0.4162 0.2735 -1.4649,3-1|H -0.517 2.3434 -0.7879,2-1|H 1.1174 2.3352 -0.5109,2-1|H 0.0587 2.1789 0.7589,2-1|H 1.2935 -0.1113 1.5006,4-1|H 3.1148 -1.3297 0.527,6-1|H 2.4522 -1.0279 -1.1837,6-1',
  '2-ammoniobutyrate|C4H9NO2|517460|3d|16|15|O 1.2169 -0.3293 -1.2654|O 1.588 -0.8544 0.9232|N -0.0479 2.0418 0.1044|C -0.2212 0.5835 0.3948,2-1|C -1.5825 0.1604 -0.1699,3-1|C -1.9252 -1.31 0.0398,4-1|C 0.9718 -0.292 -0.0268,0-1,1-2,3-1|H -0.2883 0.5391 1.4897,3-1|H -2.3726 0.7686 0.2887,4-1|H -1.6153 0.3671 -1.2474,4-1|H -0.8306 2.5994 0.4719,2-1|H 0.0141 2.2194 -0.907,2-1|H 0.8136 2.4048 0.5338,2-1|H -1.2258 -1.9627 -0.4913,5-1|H -2.9312 -1.5201 -0.3371,5-1|H -1.8992 -1.5674 1.1033,5-1',
  '2-ammonioethyl(nitro)azanide|C2H7N3O2|11240443|3d|14|13|O 1.8157 1.0822 0.3546|O 2.2941 -1.0209 -0.1115|N -2.6852 -0.7128 0.5215|N 0.103 -0.381 -0.2639|N 1.5177 -0.0693 0.0187,0-1,1-2,3-1|C -2.242 0.3524 -0.413,2-1|C -0.8033 0.7495 -0.1062,3-1,5-1|H -2.9261 1.1956 -0.2794,5-1|H -2.3539 -0.0508 -1.4247,5-1|H -0.7697 1.1582 0.9128,6-1|H -0.5399 1.5726 -0.7833,6-1|H -3.6554 -0.9949 0.3292,2-1|H -2.6449 -0.3985 1.5002,2-1|H -2.0984 -1.5538 0.4402,2-1',
  '2-azido-1,1-dimethoxy-ethane|C4H9N3O2|3789955|3d|18|17|O -1.343 1.0431 -0.4649|O -1.4153 -1.2754 0.0245|N 1.2068 -0.2322 -0.3578|N 2.4394 -0.2567 -0.2031,2-2|N 3.5722 -0.2813 -0.0718,3-2|C -1.0702 0.0305 0.5078,0-1,1-1|C 0.4189 0.0149 0.8557,2-1,5-1|C -1.0079 2.3503 -0.0193,0-1|C -2.8009 -1.3931 -0.2712,1-1|H -1.655 0.2282 1.4153,5-1|H 0.6088 -0.7964 1.5702,6-1|H 0.7356 0.9513 1.3272,6-1|H 0.0694 2.5229 -0.0891,7-1|H -1.3648 2.5296 0.9997,7-1|H -1.4982 3.0669 -0.6845,7-1|H -2.9997 -2.4253 -0.5722,8-1|H -3.0787 -0.7338 -1.0986,8-1|H -3.4044 -1.1661 0.613,8-1',
  '2-azido-1-nitro-ethanol|C2H4N4O3|20978567|3d|13|12|O 1.0186 -1.75 -0.2499|O 2.6446 0.7634 0.9765|O 2.2008 0.6037 -1.1739|N 1.9689 0.3661 0.0191,1-1,2-2|N -1.6489 -0.3476 0.4578|N -2.7406 0.124 0.096,4-2|N -3.747 0.5508 -0.2294,5-2|C 0.772 -0.4844 0.3426,0-1,3-1|C -0.4684 0.1741 -0.2388,4-1,7-1|H 0.7171 -0.5919 1.4316,7-1|H -0.5536 -0.0342 -1.3129,8-1|H -0.4317 1.2623 -0.0989,8-1|H 1.7913 -2.1399 0.194,0-1',
  '2-azido-2-hydroxy-acetic acid|C2H3N3O3|18352461|3d|11|10|O 0.1067 -1.7282 -0.1742|O 1.695 1.5029 -0.2773|O 2.4398 -0.5236 0.4236|N -0.8071 0.507 0.3604|N -2.016 0.2949 0.1467,3-2|N -3.1211 0.096 -0.0532,4-2|C 0.1554 -0.3221 -0.3843,0-1,3-1|C 1.5473 0.1732 -0.0417,1-1,2-2,6-1|H 0.0222 -0.1631 -1.4614,6-1|H 0.0879 -1.8693 0.7877,0-1|H 2.5926 1.8188 -0.0392,1-1',
  '2-azido-2-hydroxy-propionic acid|C3H5N3O3|18372961|3d|14|13|O -0.1225 -1.6948 0.1505|O -1.7518 1.489 -0.1799|O -2.409 -0.4887 0.7087|N 0.7981 0.5744 0.5044|N 2.0105 0.3355 0.3478,3-2|N 3.119 0.1116 0.2004,4-2|C -0.153 -0.3101 -0.1915,0-1,3-1|C 0.0573 -0.2063 -1.7007,6-1|C -1.5485 0.1893 0.1603,1-1,2-2,6-1|H 0.9954 -0.6851 -2.0039,7-1|H 0.079 0.8338 -2.0442,7-1|H -0.7434 -0.7243 -2.2419,7-1|H -0.0847 -1.7452 1.1209,0-1|H -2.6525 1.7934 0.0615,1-1',
  '2-azido-2-keto-acetamide|C2H2N4O2|21543515|3d|10|9|O -2.2849 0.6692 -0.7258|O 0.0885 1.3291 0.6583|N -1.9575 -1.2306 0.5757|N 0.8049 -0.6478 -0.3606|N 1.9864 -0.2996 -0.1764,3-2|N 3.0732 0.0080 -0.0134,4-2|C -1.5826 -0.0799 -0.0669,0-2,2-1|C -0.128 0.2516 0.1091,1-2,3-1,6-1|H -1.3011 -1.7922 1.1085,2-1|H -2.9156 -1.5623 0.5383,2-1',
  '2-azido-2-keto-acetic acid|C2HN3O3|20273155|3d|9|8|O 2.4088 0.8385 -2.0E-4|O -0.0606 1.4614 -1.0E-4|O 1.878 -1.3855 -1.0E-4|N -0.8393 -0.7343 -1.0E-4|N -2.0072 -0.3018 0,3-2|N -3.0816 0.0825 0,4-2|C 0.1289 0.2484 3.0E-4,1-2,3-1|C 1.573 -0.2091 2.0E-4,0-1,2-2,6-1|H 1.9801 1.7211 0,0-1',
  '2-azido-2-methoxy-acetic acid methyl ester|C4H7N3O3|20357785|3d|17|16|O -0.5626 1.7393 -0.1142|O 1.7079 -0.9566 0.3679|O 1.9777 1.1769 -0.4617|N -0.8271 -0.6597 -0.6502|N -1.8547 -1.2066 -0.209,3-2|N -2.7958 -1.7043 0.2002,4-2|C -0.2279 0.3837 0.1942,0-1,3-1|C 1.2707 0.2784 -0.0234,1-1,2-2,6-1|C -1.8036 2.1318 0.4554,0-1|C 3.1154 -1.1829 0.2408,1-1|H -0.3984 0.1999 1.2647,6-1|H -1.9785 3.1814 0.204,8-1|H -1.7764 2.0365 1.5451,8-1|H -2.6234 1.5375 0.043,8-1|H 3.3287 -2.1985 0.5846,9-1|H 3.6704 -0.4767 0.8656,9-1|H 3.4198 -1.0956 -0.8065,9-1',
  '2-azido-2-methoxy-acetic acid|C3H5N3O3|21529959|3d|14|13|O 0.4005 -1.5658 0.1572|O 1.5339 1.751 -0.5165|O 2.5533 -0.0737 0.3652|N -0.7335 0.585 0.6133|N -1.9022 0.6872 0.1966,3-2|N -2.9715 0.7775 -0.1898,4-2|C 0.1904 -0.2015 -0.2163,0-1,3-1|C 1.545 0.4664 -0.0714,1-1,2-2,6-1|C -0.6158 -2.426 -0.3384,0-1|H -0.0652 -0.1499 -1.2842,6-1|H -0.3743 -3.4494 -0.0386,8-1|H -0.6576 -2.3854 -1.431,8-1|H -1.5873 -2.1618 0.0882,8-1|H 2.4152 2.1738 -0.4338,1-1',
  '2-azido-2-methoxy-acetyl chloride|C3H4ClN3O2|21529929|3d|13|12|Cl -1.6481 2.0245 0.5375|O -0.313 -1.6255 -0.1228|O -2.5167 -0.2953 -0.4027|N 0.6996 0.5731 -0.6272|N 1.8635 0.74 -0.2175,3-2|N 2.9284 0.8895 0.1626,4-2|C -0.1815 -0.2428 0.221,1-1,3-1|C -1.5722 0.3535 0.0391,0-1,2-2,6-1|C 0.74 -2.417 0.41,1-1|H 0.0667 -0.149 1.2879,6-1|H 0.5596 -3.4587 0.1313,8-1|H 0.7602 -2.3487 1.5019,8-1|H 1.7031 -2.1102 -0.0070,8-1',
  '2-azido-2-methyl-malonic acid|C4H5N3O4|21798134|3d|16|15|O 0.088 -2.4373 -0.1514|O -2.0412 1.1344 0.6902|O -0.552 -1.2126 1.6461|O -0.1286 2.2138 0.1338|N 0.9702 0.0645 -1.0447|N 1.839 0.3178 -0.1953,4-2|N 2.6468 0.551 0.5756,5-2|C -0.3929 -0.1167 -0.5227,4-1|C -1.3099 -0.4244 -1.7048,7-1|C -0.3126 -1.2845 0.4473,0-1,2-2,7-1|C -0.8067 1.1938 0.1258,1-1,3-2,7-1|H -1.3923 0.4374 -2.3773,8-1|H -0.938 -1.2675 -2.2982,8-1|H -2.3202 -0.6803 -1.3658,8-1|H 0.1483 -3.1789 0.4878,0-1|H -2.2993 1.9899 1.0951,1-1',
  '2-azido-2-methyl-propan-1-ol|C4H9N3O|12481587|3d|17|16|O 1.079 -1.9395 0.0025|N -0.5113 0.225 0.8668|N -1.593 -0.0348 0.3169,1-2|N -2.5934 -0.2746 -0.1759,2-2|C 0.6236 0.4501 -0.0423,1-1|C 0.856 -0.8284 -0.8577,0-1,4-1|C 1.8501 0.7522 0.821,4-1|C 0.289 1.65 -0.9313,4-1|H 0.0106 -1.0695 -1.5113,5-1|H 1.7378 -0.7215 -1.4989,5-1|H 2.7433 0.9006 0.2044,6-1|H 1.6971 1.6616 1.414,6-1|H 2.0572 -0.0569 1.5305,6-1|H -0.5507 1.4455 -1.6048,7-1|H 1.1466 1.9184 -1.5586,7-1|H 0.0246 2.5286 -0.3315,7-1|H 0.2986 -2.0283 0.5754,0-1',
  '2-azido-2-methyl-propane|C4H9N3|139540|3d|16|15|N 0.3588 0.8708 -0.0145|N 1.4716 0.3196 -0.0053,0-2|N 2.4992 -0.1753 0.0029,1-2|C -0.7981 -0.0354 5.0E-4,0-1|C -0.7309 -0.8827 1.2708,3-1|C -2.0641 0.8207 -0.0085,3-1|C -0.7364 -0.9179 -1.2458,3-1|H -0.6709 -0.2516 2.1652,4-1|H -1.623 -1.5121 1.3662,4-1|H 0.1371 -1.5513 1.2824,4-1|H -2.1032 1.458 -0.8994,5-1|H -2.0992 1.4825 0.8645,5-1|H -2.9659 0.199 0.0022,5-1|H 0.1326 -1.5853 -1.2432,6-1|H -1.6282 -1.5507 -1.3191,6-1|H -0.6817 -0.3121 -2.1578,6-1',
  '2-azido-2-methyl-propionic acid|C4H7N3O2|12863985|3d|16|15|O 2.5333 -0.5806 0.0298|O 1.7493 1.5492 -0.0013|N -0.8171 0.7722 0.0254|N -2.0069 0.4171 0.0177,2-2|N -3.1034 0.1029 0.0112,3-2|C 0.17 -0.3161 -0.0122,2-1|C -0.0279 -1.1841 1.2271,5-1|C -0.0359 -1.1046 -1.3025,5-1|C 1.5386 0.3441 0.0047,0-1,1-2,5-1|H -1.0094 -1.6704 1.246,6-1|H 0.0656 -0.5897 2.1439,6-1|H 0.7237 -1.9801 1.2797,6-1|H 0.0392 -0.4515 -2.1801,7-1|H -1.0122 -1.6002 -1.3398,7-1|H 0.7252 -1.8852 -1.4149,7-1|H 3.4207 -0.1627 0.0417,0-1',
  '2-azido-2-methyl-propionitrile|C4H6N4|19783772|3d|14|13|N -0.5567 0.8153 -4.0E-4|N -1.7632 0.516 -3.0E-4,0-2|N 2.7895 0.7406 -2.0E-4|N -2.8726 0.2507 0,1-2|C 0.379 -0.3137 0,0-1|C 0.1491 -1.1437 -1.2596,4-1|C 0.1492 -1.1421 1.2608,4-1|C 1.7257 0.2768 -3.0E-4,2-3,4-1|H -0.8371 -1.6214 -1.2701,5-1|H 0.2249 -0.5275 -2.164,5-1|H 0.8968 -1.9414 -1.346,5-1|H -0.8369 -1.6197 1.2719,6-1|H 0.2251 -0.5248 2.1644,6-1|H 0.8968 -1.9397 1.348,6-1',
  '2-azido-3-chloro-propan-1-ol|C3H6ClN3O|19434662|3d|14|13|Cl -1.3826 2.272 -0.5396|O -1.2841 -2.3092 -0.0218|N 0.6557 -0.1036 -0.6028|N 1.8224 -0.0772 -0.1804,2-2|N 2.8992 -0.0529 0.195,3-2|C -0.3919 -0.124 0.4298,2-1|C -1.5836 -0.9192 -0.0971,1-1,5-1|C -0.7351 1.3143 0.817,0-1,5-1|H -0.0118 -0.6365 1.3253,5-1|H -1.8156 -0.6729 -1.1384,6-1|H -2.4711 -0.7408 0.5187,6-1|H 0.1499 1.8422 1.1863,7-1|H -1.4892 1.3273 1.6102,7-1|H -2.063 -2.7868 -0.3546,1-1',
  '2-azido-3-hydroxy-butyronitrile|C4H6N4O|21798490|3d|15|14|O -1.7035 -1.1729 0.9223|N 0.8057 0.1959 0.6158|N 1.9853 0.2682 0.2288,1-2|N -1.677 2.3232 -0.104|N 3.07 0.3348 -0.1178,2-2|C -1.0441 -1.1157 -0.3422,0-1|C -0.2103 0.1671 -0.4397,1-1,5-1|C -0.1952 -2.3711 -0.5128,5-1|C -1.0309 1.3705 -0.2505,3-3,6-1|H -1.8242 -1.1004 -1.1133,5-1|H 0.2512 0.2103 -1.4361,6-1|H 0.5126 -2.4937 0.3138,7-1|H 0.3585 -2.3523 -1.4562,7-1|H -0.8331 -3.2619 -0.5052,7-1|H -2.2386 -1.9848 0.9377,0-1',
  '2-azido-3-hydroxy-propionaldehyde|C3H5N3O2|10606719|3d|13|12|O -1.2977 -1.7568 0.7114|O -1.665 1.7145 0.4104|N 0.6432 0.3267 0.4463|N 1.8495 0.2092 0.1639,2-2|N 2.9569 0.1039 -0.0883,3-2|C -0.2977 -0.0063 -0.6237,2-1|C -0.6804 -1.4762 -0.5396,0-1,5-1|C -1.5087 0.8851 -0.4803,1-2,5-1|H 0.1353 0.2102 -1.6089,5-1|H -1.3817 -1.7514 -1.3344,6-1|H 0.2027 -2.1171 -0.6271,6-1|H -2.2795 0.7571 -1.2605,7-1|H -2.1534 -1.2962 0.7317,0-1',
  '2-azido-N-methyl-acetamide|C3H6N4O|20554443|3d|14|13|O -1.1527 1.3785 0.0014|N -2.0951 -0.7429 -0.0019|N 1.3537 0.4492 -0.0017|N 2.5205 0.0127 -9.0E-4,2-2|N 3.5905 -0.3826 -3.0E-4,3-2|C 0.2948 -0.5562 0.0047,2-1|C -1.038 0.1556 -0.0010,0-2,1-1,5-1|C -3.4739 -0.3142 -3.0E-4,1-1|H 0.3608 -1.1933 -0.8848,5-1|H 0.3597 -1.1806 0.9033,5-1|H -1.905 -1.7403 0.0321,1-1|H -3.7983 -0.2028 1.0374,7-1|H -4.076 -1.0806 -0.4938,7-1|H -3.5808 0.6399 -0.5225,7-1',
  '2-azido-N-methyl-propionamide|C4H8N4O|20591221|3d|17|16|O 0.9186 0.234 1.4613|N 1.8345 0.3235 -0.671|N -1.5003 -0.4667 0.375|N -2.1245 0.5302 -0.0284,2-2|N -2.7035 1.4433 -0.3918,3-2|C -0.2807 -0.7975 -0.3676,2-1|C 0.8712 -0.0317 0.2623,0-2,1-1,5-1|C -0.0454 -2.2976 -0.3053,5-1|C 3.03 1.0624 -0.3346,1-1|H -0.3894 -0.507 -1.4212,5-1|H 0.0733 -2.6375 0.7298,7-1|H -0.8897 -2.8429 -0.74,7-1|H 0.8625 -2.5752 -0.8509,7-1|H 1.7252 0.0286 -1.6367,1-1|H 3.207 1.8041 -1.117,8-1|H 3.8669 0.3606 -0.3018,8-1|H 2.9261 1.5583 0.6335,8-1',
  '2-azido-N-methylol-acetamide|C3H6N4O2|18401474|3d|15|14|O 3.5779 -0.2101 0.8686|O 0.6782 1.4271 -0.0857|N 1.6497 -0.6642 -0.3593|N -1.8027 0.4433 0.0444|N -2.9576 -0.0186 0.114,3-2|N -4.0166 -0.4373 0.1783,4-2|C 0.5829 0.207 -0.189,1-2,2-1|C -0.7329 -0.5339 -0.1365,3-1,6-1|C 3.0212 -0.2134 -0.4348,0-1,2-1|H -0.7089 -1.2412 0.7006,7-1|H -0.8674 -1.0858 -1.0739,7-1|H 1.4752 -1.6636 -0.4098,2-1|H 3.5766 -0.912 -1.0661,8-1|H 3.0674 0.7962 -0.8525,8-1|H 4.5017 0.0808 0.7833,0-1',
  '2-azidoacetaldehyde|C2H3N3O|11829355|3d|9|8|O -2.3078 -0.726 -0.0037|N 0.3607 -0.3584 0.0109|N 1.5943 -0.1781 0.0012,1-2|N 2.7233 -0.0162 -0.0077,2-2|C -0.4625 0.8453 0.0038,1-1|C -1.9079 0.4336 -0.0045,0-2,4-1|H -0.2738 1.4481 -0.8904,4-1|H -0.2842 1.4505 0.8985,4-1|H -2.6288 1.2693 -0.0112,5-1',
  '2-azidoacetamide|C2H4N4O|3246223|3d|11|10|O 1.7301 -1.2343 0.0010|N 2.5445 0.9157 0.0028|N -0.8352 -0.4495 -7.0E-4|N -2.0245 -0.079 5.0E-4,2-2|N -3.1149 0.2559 0.0016,3-2|C 0.1659 0.6135 -0.0034,2-1|C 1.5341 -0.0224 -0.0019,0-2,1-1,5-1|H 0.0656 1.2423 0.8888,5-1|H 0.0658 1.2376 -0.8989,5-1|H 3.5189 0.6329 0.0061,1-1|H 2.3589 1.9137 0.0019,1-1',
  '2-azidoacetic acid carbamoyl ester|C3H4N4O3|21202685|3d|14|13|O 1.288 0.6603 -0.0056|O 0.339 -1.459 -0.0041|O 2.8921 -1.0103 0.0107|N -2.1388 -0.4263 -0.0029|N 3.4629 1.2101 0.0058|N -3.2855 0.0592 0.0057,3-2|N -4.338 0.4989 0.0134,5-2|C -1.0382 0.5348 -0.0183,3-1|C 0.2549 -0.2387 -0.0090,0-1,1-2,7-1|C 2.5636 0.1711 0.0043,0-1,2-2,4-1|H -1.0761 1.1714 0.8723,7-1|H -1.0784 1.1457 -0.9265,7-1|H 4.4635 1.0428 0.0125,4-1|H 3.1539 2.1763 2.0E-4,4-1',
  '2-azidoacetic acid ethyl ester|C4H7N3O2|69480|3d|16|15|O -1.6194 0.4627 -0.0048|O -0.557 -1.585 0.0021|N 1.8682 -0.4158 -0.0018|N 2.9863 0.133 0.0044,2-2|N 4.0126 0.6306 0.0104,3-2|C -2.8904 -0.1952 0.0071,0-1|C -3.9864 0.8492 0.0069,5-1|C 0.7158 0.4823 -0.0184,2-1|C -0.5297 -0.3617 -0.0059,0-1,1-2,7-1|H -2.9822 -0.8283 -0.8825,5-1|H -2.9714 -0.8167 0.9059,5-1|H -4.974 0.3797 0.0158,6-1|H -3.8969 1.5018 0.8816,6-1|H -3.9075 1.4903 -0.8773,6-1|H 0.7183 1.1223 0.8706,7-1|H 0.7206 1.0924 -0.928,7-1',
  '2-azidoacetic acid methyl ester|C3H5N3O2|4020482|3d|13|12|O -2.0446 0.7921 1.0E-4|O -1.2074 -1.3574 -2.0E-4|N 1.3289 -0.4544 -0.0034|N 2.4993 -0.0285 0.0033,2-2|N 3.573 0.3564 0.0096,3-2|C 0.2792 0.5619 -0.016,2-1|C -1.0495 -0.1441 -0.0047,0-1,1-2,5-1|C -3.3788 0.274 0.0114,0-1|H 0.351 1.1951 0.8748,5-1|H 0.3487 1.1707 -0.9239,5-1|H -3.5598 -0.3255 -0.8858,7-1|H -4.0719 1.1195 0.0142,7-1|H -3.5464 -0.3206 0.9146,7-1',
  '2-azidoacetic acid|C2H3N3O2|155605|3d|10|9|O 2.4914 0.9317 0.0088|O 1.7665 -1.2253 0.0019|N -0.829 -0.454 -0.0040|N -2.0186 -0.0852 0.0018,2-2|N -3.1097 0.2472 0.0070,3-2|C 0.1702 0.6121 -0.0152,2-1|C 1.5292 -0.0265 -3.0E-4,0-1,1-2,5-1|H 0.0658 1.242 0.8748,5-1|H 0.0733 1.2165 -0.9234,5-1|H 3.3929 0.5446 0.0178,0-1',
  '2-azidoacetimidic acid ethyl ester|C4H8N4O|20554442|3d|17|16|O -1.3799 0.3166 0.2507|N 1.5958 0.0836 -0.439|N -0.8956 -1.9099 -0.2874|N 2.7712 0.4131 -0.189,1-2|N 3.8477 0.716 0.0357,3-2|C -2.7294 0.1329 -0.1982,0-1|C -0.5521 -0.7595 0.19,0-1,2-2|C 0.8227 -0.4316 0.6871,1-1,6-1|C -3.4804 1.4389 -0.05,5-1|H -2.7322 -0.158 -1.2547,5-1|H -3.2206 -0.6353 0.4094,5-1|H 1.2792 -1.3429 1.0901,7-1|H 0.7548 0.3068 1.4943,7-1|H -3.478 1.7683 0.9944,8-1|H -2.9973 2.2298 -0.6333,8-1|H -4.5162 1.3353 -0.3852,8-1|H -1.8671 -1.9433 -0.5954,2-1',
  '2-azidoacetimidic acid methyl ester|C3H6N4O|20535598|3d|14|13|O -1.6969 0.824 0.2045|N 1.1915 0.0331 -0.4407|N -1.6193 -1.4722 -0.246|N 2.4057 0.1548 -0.1889,1-2|N 3.518 0.2673 0.0373,3-2|C 0.3324 -0.2913 0.6942,1-1|C -1.0764 -0.3851 0.193,0-1,2-2,5-1|C -3.0551 0.8693 -0.2534,0-1|H 0.615 -1.2539 1.1355,5-1|H 0.3947 0.4773 1.473,5-1|H -3.4045 1.9006 -0.1497,7-1|H -3.6938 0.232 0.3656,7-1|H -3.1137 0.5966 -1.3115,7-1|H -2.5784 -1.3379 -0.5661,2-1',
  '2-azidoacetonitrile|C2H2N4|3614086|3d|8|7|N -0.4981 -0.4475 0.0065|N -1.7129 -0.1705 3.0E-4,0-2|N 2.8483 -0.2912 -0.0042|N -2.8259 0.0788 -0.0054,1-2|C 0.4172 0.6897 0.0032,0-1|C 1.7713 0.1407 -4.0E-4,2-3,4-1|H 0.2612 1.3115 0.8919,4-1|H 0.2565 1.3107 -0.8852,4-1',
  '2-azidoacetyl chloride|C2H2ClN3O|10909558|3d|9|8|Cl -2.8074 1.0282 0.0019|O -1.6235 -1.3419 0.0012|N 0.8875 -0.4507 -0.0016|N 2.0603 -0.0325 3.0E-4,2-2|N 3.1367 0.3451 0.0021,3-2|C -0.1556 0.5732 -0.0031,2-1|C -1.4981 -0.1213 -8.0E-4,0-1,1-2,5-1|H -0.0762 1.1988 0.8929,5-1|H -0.0775 1.1949 -0.9018,5-1',
  '2-azidoacrylic acid|C3H3N3O2|13230912|3d|11|10|O 0.9175 -1.6099 0.3514|O 2.3707 -0.1289 -0.5786|N -0.9211 0.1949 0.8473|N -1.7794 -0.1412 0.0126,2-2|N -2.5816 -0.4546 -0.7367,3-2|C 0.2327 0.6185 0.2473,2-1|C 1.2979 -0.3728 -0.049,0-1,1-2,5-1|C 0.4632 1.8939 -0.0942,5-2|H -0.2808 2.6606 0.1002,7-1|H 1.3833 2.2161 -0.5699,7-1|H 1.6058 -2.2837 0.1653,0-1',
  '2-azidoacryloyl chloride|C3H2ClN3O|20029145|3d|10|9|Cl -1.0945 1.9845 -0.3035|O -2.3465 -0.1494 0.6005|N 0.9379 -0.1651 -0.8538|N 1.7852 0.1715 -0.0075,2-2|N 2.5763 0.4865 0.7528,3-2|C -0.1971 -0.6545 -0.2701,2-1|C -1.3223 0.2843 0.0752,0-1,1-2,5-1|C -0.339 -1.9577 0.0062,5-2|H 0.4516 -2.6638 -0.2304,7-1|H -1.2309 -2.3661 0.4689,7-1',
  '2-azidobutan-1-ol|C4H9N3O|15536141|3d|17|16|O 0.9973 2.1199 -0.5869|N -0.6028 -0.2351 -0.5539|N -1.7782 -0.2763 -0.1556,1-2|N -2.8617 -0.3161 0.1985,2-2|C 0.4093 0.019 0.481,1-1|C 1.7183 -0.6694 0.0793,4-1|C 0.5653 1.5317 0.6332,0-1,4-1|C 1.5526 -2.1737 -0.0955,5-1|H 0.0827 -0.3978 1.4439,4-1|H 2.0978 -0.2545 -0.8623,5-1|H 2.4801 -0.4796 0.8446,5-1|H -0.3852 1.996 0.917,6-1|H 1.3059 1.7616 1.4064,6-1|H 1.1606 -2.6335 0.8173,7-1|H 2.5209 -2.634 -0.3168,7-1|H 0.8753 -2.412 -0.9214,7-1|H 1.0837 3.0753 -0.4283,0-1',
  '2-azidobutyric acid|C4H7N3O2|12863982|3d|16|15|O -2.3527 0.5737 -0.9316|O -1.4329 1.3947 0.9717|N 0.961 0.2767 0.5082|N 2.1198 0.3355 0.0617,2-2|N 3.1862 0.3916 -0.3391,3-2|C -0.3022 -1.5371 -0.5437|C -0.085 -0.0243 -0.4742,2-1,5-1|C -0.7574 -2.1221 0.7863,5-1|C -1.3367 0.7113 -0.0393,0-1,1-2,6-1|H 0.1933 0.3675 -1.4617,6-1|H 0.6275 -2.0319 -0.8491,5-1|H -1.0541 -1.7711 -1.3066,5-1|H -1.7193 -1.7088 1.1045,7-1|H -0.0244 -1.9456 1.5793,7-1|H -0.8828 -3.2058 0.6894,7-1|H -3.1523 1.0694 -0.6541,0-1',
  '2-azidoethanol|C2H5N3O|123118|3d|11|10|O -2.301 -0.806 -0.2141|N 0.3952 -0.2347 0.3731|N 1.5999 -0.147 0.0774,1-2|N 2.7067 -0.0737 -0.1883,2-2|C -0.4856 0.7616 -0.2425,1-1|C -1.9153 0.4999 0.1943,0-1,4-1|H -0.1854 1.7728 0.0545,4-1|H -0.4149 0.6816 -1.3341,4-1|H -2.5979 1.22 -0.2658,5-1|H -2.0206 0.566 1.2821,5-1|H -1.6804 -1.4343 0.1933,0-1',
  '2-azidoethenone|C2HN3O|13600933|3d|7|6|O -2.8333 0.0976 0|N 0.508 0.5784 0|N 1.6745 0.14 0,1-2|N 2.7489 -0.2461 1.0E-4,2-2|C -0.4149 -0.4215 -1.0E-4,1-1|C -1.6832 -0.1484 0,0-2,4-2|H -0.0927 -1.4592 -6.0E-4,4-1',
  '2-azidoethyl(dimethyl)amine|C4H10N4|22280928|3d|18|17|N 2.0301 -0.0675 0.3229|N -1.5794 0.4771 -0.4221|N -2.6904 0.0643 -0.0444,1-2|N -3.7129 -0.3088 0.2967,2-2|C 0.8494 0.4999 -0.3274,0-1|C -0.418 -0.1335 0.2285,1-1,4-1|C 3.1689 0.8415 0.1975,0-1|C 2.3524 -1.373 -0.2518,0-1|H 0.8946 0.4031 -1.4203,4-1|H 0.7878 1.5775 -0.1211,4-1|H -0.4375 -1.2135 0.0451,5-1|H -0.474 0.025 1.3131,5-1|H 2.9546 1.8001 0.6833,6-1|H 3.4303 1.0343 -0.8494,6-1|H 4.0494 0.4281 0.7023,6-1|H 1.5504 -2.099 -0.0883,7-1|H 3.2403 -1.793 0.2354,7-1|H 2.5543 -1.3156 -1.3278,7-1',
  '2-azidoethyl(methyl)amine|C3H8N4|11062315|3d|15|14|N 2.3229 0.5463 0.0087|N -1.2193 -0.5924 0.0099|N -2.3641 -0.106 -0.0075,1-2|N -3.417 0.3323 -0.0237,2-2|C 1.2026 -0.3856 0.0207,0-1|C -0.1173 0.3722 0.0275,1-1,4-1|C 3.5921 -0.1668 -0.0357,0-1|H 1.2545 -1.0371 0.902,4-1|H 1.239 -1.0316 -0.8655,4-1|H -0.1884 1.0017 0.9236,5-1|H -0.1816 1.0261 -0.8516,5-1|H 2.2915 1.1312 0.8433,0-1|H 3.6737 -0.7759 -0.9417,6-1|H 3.7233 -0.8089 0.8414,6-1|H 4.4147 0.5549 -0.0502,6-1',
  '2-azidoethylamine|C2H6N4|55649|3d|12|11|N 2.9362 0.4274 -0.0111|N -0.6396 -0.6006 0.0013|N -1.7687 -0.0787 -0.0031,1-2|N -2.8076 0.3923 -0.0073,2-2|C 1.7876 -0.4692 -0.0019,0-1|C 0.492 0.329 0.0221,1-1,4-1|H 1.8422 -1.1289 0.8715,4-1|H 1.8204 -1.1068 -0.8924,4-1|H 0.4462 0.9505 0.9254,5-1|H 0.4426 0.9944 -0.8493,5-1|H 3.7941 -0.1216 0.0244,0-1|H 2.9302 1.0025 0.8303,0-1',
  '2-azidoethylcarbamic acid|C3H6N4O2|22242981|3d|15|14|O -2.8054 -1.3342 -0.421|O -2.4956 0.2095 1.2088|N -1.1946 0.2146 -0.7238|N 1.6796 0.0193 -0.5086|N 2.7421 -0.3879 -0.0064,3-2|N 3.718 -0.7662 0.4471,4-2|C -0.3616 1.3489 -0.4285,2-1|C 0.9009 0.9479 0.3143,3-1,6-1|C -2.1835 -0.252 0.1181,0-1,1-2,2-1|H -0.1113 1.8212 -1.3845,6-1|H -0.9329 2.0671 0.1693,6-1|H 1.4943 1.8438 0.5321,7-1|H 0.6418 0.4721 1.2683,7-1|H -1.0426 -0.2777 -1.599,2-1|H -3.512 -1.6789 0.1655,0-1',
  '2-azidooxy-2-methyl-propane|C4H9N3O|20561310|3d|17|16|O 0.0565 -0.5916 -4.0E-4|N 0.9643 0.4714 4.0E-4,0-1|N 2.1392 0.0649 1.0E-4,1-2|N 3.2152 -0.3132 -1.0E-4,2-2|C -1.2612 -0.041 0,0-1|C -1.4305 0.8155 -1.254,4-1|C -2.2472 -1.2072 -0.0087,4-1|C -1.4363 0.8012 1.2628,4-1|H -0.7938 1.7071 -1.2449,5-1|H -1.1646 0.2477 -2.1532,5-1|H -2.4658 1.1585 -1.3592,5-1|H -2.0964 -1.851 0.8654,6-1|H -2.0929 -1.8409 -0.8896,6-1|H -3.2857 -0.8605 -0.0088,6-1|H -1.1773 0.2221 2.1567,7-1|H -0.7964 1.6906 1.268,7-1|H -2.4712 1.1459 1.3657,7-1',
  '2-azidopropan-1-ol|C3H7N3O|21634809|3d|14|13|O 1.9284 -1.4552 0.1682|N -0.4783 -0.1663 -0.6084|N -1.6112 -0.3204 -0.1232,1-2|N -2.6552 -0.4668 0.3121,2-2|C 0.5062 0.4794 0.2702,1-1|C 1.8912 -0.0541 -0.0774,0-1,4-1|C 0.4188 1.9835 0.0585,4-1|H 0.2905 0.2372 1.3197,4-1|H 2.6588 0.4248 0.5391,5-1|H 2.1289 0.1139 -1.1335,5-1|H 0.6076 2.2506 -0.9873,6-1|H -0.5762 2.3599 0.3197,6-1|H 1.1508 2.5078 0.6816,6-1|H 2.8231 -1.7606 -0.0598,0-1',
  '2-azidopropane-1,3-diol|C3H7N3O2|20578392|3d|15|14|O 0.6737 -2.4096 -0.2116|O 0.6373 2.4124 -0.2197|N -0.5249 -0.0079 0.7045|N -1.6389 -0.0119 0.158,2-2|N -2.6692 -0.0159 -0.3313,3-2|C 0.6287 0.0090 -0.2095,2-1|C 1.4546 -1.2477 0.0458,0-1,5-1|C 1.4388 1.2714 0.0639,1-1,5-1|H 0.2825 0.0129 -1.2526,5-1|H 1.7928 -1.2922 1.087,6-1|H 2.332 -1.2715 -0.6088,6-1|H 2.3284 1.3078 -0.5732,7-1|H 1.7511 1.3252 1.1125,7-1|H 1.2426 -3.1791 -0.0388,0-1|H 1.1837 3.1963 -0.0389,1-1',
  '2-azidopropane|C3H7N3|12405073|3d|13|12|N -0.2652 0.4249 0.5318|N -1.3998 0.1566 0.1009,0-2|N -2.4451 -0.0852 -0.2863,1-2|C 0.8544 -0.0183 -0.3059,0-1|C 2.012 0.9547 -0.1381,3-1|C 1.2436 -1.4327 0.0976,3-1|H 0.5644 -0.0177 -1.3652,3-1|H 2.8663 0.658 -0.7552,4-1|H 1.7129 1.966 -0.4341,4-1|H 2.3434 1.0019 0.9052,4-1|H 2.0888 -1.7906 -0.4994,5-1|H 0.4091 -2.1266 -0.0497,5-1|H 1.5283 -1.4801 1.1546,5-1',
  '2-azidopropionaldehyde|C3H5N3O|23355241|3d|12|11|O 2.0758 1.212 -0.2057|N -0.4567 0.3323 -0.4343|N -1.6521 0.3281 -0.0864,1-2|N -2.7486 0.3283 0.2279,2-2|C 0.4448 -0.4927 0.3681,1-1|C 0.535 -1.8761 -0.2478,4-1|C 1.8018 0.1682 0.3782,0-2,4-1|H 0.1107 -0.5569 1.4111,4-1|H 0.8913 -1.8283 -1.2833,5-1|H 1.2324 -2.5089 0.3115,5-1|H -0.4426 -2.3695 -0.2545,5-1|H 2.5711 -0.3499 0.9772,6-1',
  '2-azidopropionic acid methyl ester|C4H7N3O2|20075370|3d|16|15|O -2.066 -0.4404 -0.5075|O -1.1809 1.3542 0.6364|N 1.3106 0.3789 0.4513|N 2.4195 0.3015 -0.1059,2-2|N 3.4402 0.2368 -0.611,3-2|C 0.2524 -0.4608 -0.1177,2-1|C 0.2477 -1.7949 0.6076,5-1|C -1.0557 0.2767 0.0691,0-1,1-2,5-1|C -3.3679 0.148 -0.4222,0-1|H 0.4055 -0.5996 -1.1959,5-1|H 0.0459 -1.6642 1.677,6-1|H -0.5219 -2.4628 0.2065,6-1|H 1.2147 -2.3 0.5108,6-1|H -4.0763 -0.5211 -0.9178,8-1|H -3.3808 1.1148 -0.9341,8-1|H -3.6646 0.2603 0.6249,8-1',
  '2-azidopropionic acid|C3H5N3O2|14720889|3d|13|12|O 2.4581 -0.3479 0.7192|O 1.6165 1.4151 -0.4428|N -0.872 0.3805 -0.4524|N -2.014 0.2675 0.0265,2-2|N -3.0646 0.1703 0.4599,3-2|C 0.165 -0.4453 0.1728,2-1|C 0.2504 -1.7656 -0.5728,5-1|C 1.4606 0.3256 0.0897,0-1,1-2,5-1|H -0.0575 -0.6082 1.2353,5-1|H -0.7071 -2.2967 -0.5457,6-1|H 0.5156 -1.6106 -1.625,6-1|H 1.0109 -2.4202 -0.1344,6-1|H 3.3077 0.1415 0.6855,0-1',
  '2-azidopropionyl chloride|C3H4ClN3O|13125633|3d|12|11|Cl 2.5486 -0.215 -1.264|O 1.6982 1.1262 0.8559|N -0.9068 0.4751 0.4159|N -2.0147 0.3001 -0.1172,2-2|N -3.038 0.1508 -0.5986,3-2|C 0.1221 -0.4439 -0.0807,2-1|C 0.1408 -1.6831 0.7969,5-1|C 1.4498 0.2899 -0.0082,0-1,1-2,5-1|H -0.0777 -0.7201 -1.1246,5-1|H -0.8196 -2.2081 0.7603,6-1|H 0.3396 -1.4265 1.8438,6-1|H 0.9216 -2.3802 0.475,6-1',
  '2-azidopropylamine|C3H8N4|19366430|3d|15|14|N -2.4551 1.0795 -0.2193|N 0.8216 -0.578 0.4871|N 1.795 0.0619 0.0573,1-2|N 2.6964 0.6446 -0.3283,2-2|C -0.4438 -0.3657 -0.23,1-1|C -1.1682 0.8193 0.4152,0-1,4-1|C -1.2461 -1.6616 -0.1819,4-1|H -0.2436 -0.1388 -1.287,4-1|H -0.5483 1.7211 0.3485,5-1|H -1.332 0.6255 1.4818,5-1|H -1.505 -1.928 0.8489,6-1|H -2.1724 -1.5848 -0.7597,6-1|H -0.6622 -2.4905 -0.5972,6-1|H -2.3135 1.2933 -1.2057,0-1|H -2.8756 1.9095 0.1962,0-1',
  '2-bromoacetamidine|C2H5BrN2|4643228|3d|10|9|Br 2.1277 -0.015 0.4961|N -1.1905 -1.1547 0.2376|N -1.0786 1.1936 0.201|C 0.7236 -0.0529 -0.8425,0-1|C -0.5823 0.029 -0.0923,1-1,2-2,3-1|H 0.867 0.8035 -1.5045,3-1|H 0.8164 -0.9885 -1.3979,3-1|H -2.0722 -1.1663 0.7388,1-1|H -0.7832 -2.0525 -0.0015,1-1|H -0.4642 1.9417 -0.1372,2-1',
  '2-bromoacetimidoyl bromide|C2H3Br2N|22348520|3d|8|7|Br 2.1389 0.3763 -0.5291|Br -1.6731 1.2213 -0.1562|N -0.8137 -1.3858 -0.2984|C 0.8212 0.0083 0.8446,0-1|C -0.4733 -0.2201 0.1391,1-1,2-2,3-1|H 1.1429 -0.8848 1.384,3-1|H 0.7784 0.871 1.5114,3-1|H -1.7317 -1.3142 -0.7507,2-1',
  '2-bromoacetonitrile|C2H2BrN|11534|3d|6|5|Br -1.9868 -0.5239 0|N 1.7868 -0.3934 0|C -0.5502 0.7891 0,0-1|C 0.7502 0.1282 0,1-3,2-1|H -0.694 1.4053 -0.8909,2-1|H -0.6939 1.4053 0.8909,2-1',
  '2-bromoacrylonitrile|C3H2BrN|70197|3d|7|6|Br 1.5819 1.3056 0|N -2.0709 0.2669 0|C 0.4696 -0.1916 -1.0E-4,0-1|C 0.9485 -1.441 0,2-2|C -0.929 0.0601 1.0E-4,1-3,2-1|H 2.0156 -1.64 0,3-1|H 0.2878 -2.3027 2.0E-4,3-1',
  '2-bromoallylamine|C3H6BrN|23374|3d|11|10|Br 1.091 1.575 -0.0122|N -1.911 0.214 0.3902|C -0.9428 -0.3738 -0.5322,1-1|C 0.4774 -0.1946 -0.073,0-1,2-1|C 1.2853 -1.2206 0.2272,3-2|H -1.0728 0.0771 -1.523,2-1|H -1.1831 -1.4371 -0.6476,2-1|H -1.7237 1.2095 0.5011,1-1|H -1.8117 -0.2082 1.3123,1-1|H 2.3138 -1.0661 0.5369,4-1|H 0.9341 -2.2458 0.1716,4-1',
  '2-bromoethenylideneamine|C2H2BrN|17952214|3d|6|5|Br -1.9557 0.4419 0|N 1.7555 0.3565 0|C -0.4877 -0.67 0,0-1|C 0.6879 -0.1284 0,1-2,2-2|H -0.671 -1.7356 0.0016,2-1|H 1.7046 1.3813 -1.0E-4,1-1',
  '2-bromoethyl(bromomethyl)amine|C3H7Br2N|2794263|3d|13|12|Br 3.4714 0.2449 0|Br -3.4421 -0.2973 -0.0164|N -0.6626 -0.3077 0.0235|C 0.6307 0.3641 -0.0216,2-1|C 1.7476 -0.6625 -5.0E-4,0-1,3-1|C -1.7452 0.6584 0.015,1-1,2-1|H 0.7307 1.0345 0.8413,3-1|H 0.7084 0.9794 -0.9268,3-1|H -0.7558 -0.9252 -0.7822,2-1|H 1.7248 -1.2803 0.902,4-1|H 1.7351 -1.3073 -0.8841,4-1|H -1.7375 1.2925 -0.8764,5-1|H -1.7583 1.2741 0.9187,5-1',
  '2-bromoethyl(methyl)amine|C3H8BrN|12735739|3d|13|12|Br 2.7607 0.4038 0.0099|N -1.3156 -0.4722 0.0189|C -0.0805 0.2995 -0.0081,1-1|C 1.1138 -0.6361 -0.0151,0-1,2-1|C -2.4784 0.4049 -0.0055,1-1|H -0.0315 0.962 0.8653,2-1|H -0.0524 0.9337 -0.903,2-1|H -1.343 -1.0474 0.8604,1-1|H 1.1434 -1.2773 0.8708,3-1|H 1.1489 -1.2564 -0.9154,3-1|H -2.5007 1.0672 0.8661,4-1|H -3.3906 -0.1996 0.0081,4-1|H -2.4995 1.0108 -0.9172,4-1',
  '2-bromoethylamine|C2H6BrN|7851|3d|10|9|Br 2.1926 0.1836 0.0109|N -1.9698 -0.0815 0.0146|C -0.6329 0.4998 -0.0147,1-1|C 0.4102 -0.6019 -0.0108,0-1,2-1|H -0.5066 1.1565 0.8536,2-1|H -0.5315 1.1214 -0.9112,2-1|H 0.343 -1.2335 0.8799,3-1|H 0.3547 -1.2278 -0.9063,3-1|H -2.662 0.665 0.062,1-1|H -2.0863 -0.6331 0.8638,1-1',
  '2-bromoguanidine|CH4BrN3|20041652|3d|9|8|Br -2.2036 -0.0369 0|N 1.8264 0.481 0|N 0.4146 -1.311 0|N -0.5539 0.8071 0,0-1|C 0.5165 0.0598 1.0E-4,1-1,2-1,3-2|H 2.0592 1.4682 3.0E-4,1-1|H 2.5955 -0.1799 0.0010,1-1|H -0.4885 -1.7723 5.0E-4,2-1|H 1.2384 -1.9025 9.0E-4,2-1',
  '2-bromomalononitrile|C3HBrN2|192748|3d|7|6|Br 3.0E-4 -2.1541 0.2384|N 2.1983 0.8963 0.2278|N -2.1985 0.8961 0.2278|C -1.0E-4 -0.338 -0.5059,0-1|C 1.2263 0.35 -0.0941,1-3,3-1|C -1.2264 0.3497 -0.094,2-3,3-1|H -1.0E-4 -0.4879 -1.5903,3-1',
  '2-bromoprop-1-ene|C3H5Br|11202|3d|9|8|Br -1.7358 -0.062 0|C 0.8487 -1.2484 0|C 0.1304 0.0635 -1.0E-4,0-1,1-1|C 0.7567 1.247 0,2-2|H 1.9362 -1.1159 1.0E-4,1-1|H 0.5893 -1.8327 -0.8893,1-1|H 0.5891 -1.8327 0.8892,1-1|H 0.2079 2.1831 0,3-1|H 1.8401 1.308 0,3-1',
  '2-bromopropane|C3H7Br|6358|3d|11|10|Br 1.7446 -4.0E-4 -0.101|C -0.1482 1.0E-4 0.3952,0-1|C -0.7986 -1.2608 -0.1471,1-1|C -0.7979 1.2612 -0.1471,1-1|H -0.1683 1.0E-4 1.4894,1-1|H -0.3119 -2.1587 0.2494,2-1|H -1.8554 -1.3022 0.1367,2-1|H -0.7416 -1.308 -1.2404,2-1|H -0.3107 2.1588 0.2494,3-1|H -1.8548 1.303 0.1366,3-1|H -0.7408 1.3083 -1.2404,3-1',
  '2-bromopropionamidine|C3H7BrN2|4136188|3d|13|12|Br 1.6337 -1.4068 -0.0021|N -1.8159 -0.136 -0.8692|N -0.9721 -0.0559 1.3151|C 0.6265 0.1853 -0.5053,0-1|C 1.3123 1.4259 0.0325,3-1|C -0.7845 -0.0124 0.0288,1-1,2-2,3-1|H 0.6168 0.1981 -1.5995,3-1|H 2.3198 1.532 -0.3838,4-1|H 0.7411 2.3232 -0.2287,4-1|H 1.4052 1.403 1.1242,4-1|H -2.7716 -0.2679 -0.5563,1-1|H -1.6604 -0.0993 -1.871,1-1|H -1.9724 -0.1921 1.4976,2-1',
  '2-bromopropionitrile|C3H4BrN|140538|3d|9|8|Br 1.5464 -1.3358 -0.1508|N -2.0582 -0.2395 -0.166|C 0.4617 0.1835 0.4368,0-1|C 0.9937 1.446 -0.2185,2-1|C -0.9436 -0.0542 0.0986,1-3,2-1|H 0.5956 0.2339 1.5216,2-1|H 2.0456 1.6136 0.0384,3-1|H 0.9221 1.3994 -1.3118,3-1|H 0.4263 2.324 0.1105,3-1',
  '2-bromopropylamine|C3H8BrN|12570702|3d|13|12|Br -2.0762 -0.7423 -0.0616|N 2.0699 -0.162 0.0529|C -0.3616 0.1113 0.3767,0-1|C 0.7587 -0.7446 -0.2132,1-1,2-1|C -0.3908 1.5376 -0.1547,2-1|H -0.3137 0.1172 1.471,2-1|H 0.7255 -1.7561 0.2084,3-1|H 0.6366 -0.8454 -1.2981,3-1|H -0.4648 1.5578 -1.2478,4-1|H -1.2491 2.0897 0.2446,4-1|H 0.5113 2.0869 0.1331,4-1|H 2.7949 -0.7868 -0.2971,1-1|H 2.2146 -0.0905 1.0593,1-1',
  '2-carbamoylacrylic acid|C4H5NO3|19692331|3d|13|12|O -1.2283 1.3402 0.7101|O 2.3328 -0.3752 0.4098|O -2.3762 -0.2754 -0.4042|N 1.3285 1.3703 -0.6832|C -0.015 -0.5156 -0.012|C 1.3235 0.1471 -0.0563,1-2,3-1,4-1|C -1.3306 0.1655 0.0472,0-1,2-2,4-1|C -0.0346 -1.8569 -0.0114,4-2|H -0.9629 -2.4185 0.0302,7-1|H 0.8765 -2.4456 -0.054,7-1|H 0.4936 1.7887 -1.081,3-1|H 2.1873 1.903 -0.7748,3-1|H -2.0911 1.8027 0.7739,0-1',
  '2-carbamoyliminopropionic acid|C4H6N2O3|30106391|3d|15|14|O 2.531 -0.7432 0.6258|O 2.2099 1.3543 -0.2544|O -2.3008 -0.9615 0.5315|N -0.5122 0.4968 0.3943|N -2.5803 1.1095 -0.3862|C 0.416 -0.212 -0.1652,3-2|C 0.2367 -1.423 -1.0349,5-1|C 1.8249 0.2493 0.0679,0-1,1-2,5-1|C -1.8253 0.1298 0.2212,2-2,3-1,4-1|H 0.0453 -2.2953 -0.4042,6-1|H 1.1372 -1.605 -1.6282,6-1|H -0.6 -1.2791 -1.7234,6-1|H -2.174 2.0002 -0.6523,4-1|H -3.5645 0.9687 -0.5875,4-1|H 3.4662 -0.4918 0.782,0-1',
  '2-carbamoyloxyacetic acid|C3H5NO4|21918493|3d|13|12|O 0.5382 0.4094 -0.0040|O -2.8249 -0.853 -0.0175|O -2.0438 1.2863 0.0134|O 2.1339 -1.2499 0.0112|N 2.7134 0.9751 -0.0126|C -0.493 -0.5842 0.0077,0-1|C -1.8412 0.0813 0.0025,1-1,2-2,5-1|C 1.8173 -0.065 -7.0E-4,0-1,3-2,4-1|H -0.4056 -1.2047 -0.8904,5-1|H -0.4045 -1.1872 0.9174,5-1|H 3.7144 0.8102 -0.0122,4-1|H 2.4022 1.9406 -0.0222,4-1|H -3.7171 -0.4453 -0.0218,1-1',
  '2-carbamoyloxypropionic acid|C4H7NO4|21153209|3d|16|15|O -0.6078 0.3907 -0.3368|O 2.7814 -0.389 0.569|O 1.8079 1.5407 -0.1243|O -2.0955 -0.8939 0.8618|N -2.7906 0.968 -0.2945|C 0.4542 -0.4702 0.047,0-1|C 0.5753 -1.5621 -1.0015,5-1|C 1.7253 0.3478 0.1379,1-1,2-2,5-1|C -1.85 0.0679 0.1414,0-1,3-2,4-1|H 0.2795 -0.8918 1.0445,5-1|H 0.7782 -1.1336 -1.9898,6-1|H -0.3564 -2.131 -1.0869,6-1|H 1.3844 -2.2599 -0.7638,6-1|H 3.5996 0.1481 0.6341,1-1|H -3.767 0.8797 -0.0341,4-1|H -2.5381 1.749 -0.8906,4-1',
  '2-carbazoylacrylic acid|C4H6N2O3|20150844|3d|15|14|O 1.6703 1.3077 -0.5595|O -1.0848 -1.4873 -0.833|O -2.6225 -0.4683 0.4908|N 1.3887 -0.7758 0.4077|N 2.7387 -1.0636 0.358,3-1|C -0.539 0.6309 0.0519|C 0.9457 0.4397 -0.0764,0-2,3-1,5-1|C -1.5263 -0.4759 -0.0494,1-1,2-2,5-1|C -0.9709 1.8926 0.2098,5-2|H 0.7698 -1.47 0.8145,3-1|H -2.0292 2.1228 0.2844,8-1|H -0.2892 2.7346 0.2746,8-1|H 3.032 -1.2694 1.3121,4-1|H 2.8357 -1.9358 -0.1603,4-1|H -1.7434 -2.2108 -0.9049,1-1',
  '2-chloro-1,1,1,2-tetrafluoro-butane|C4H5ClF4|22157182|3d|14|13|Cl -0.6735 -1.8444 0.5106|F -0.5432 -0.278 -1.5168|F 1.3432 0.2719 1.4096|F 1.9312 -0.7469 -0.4295|F 1.3696 1.3569 -0.481|C -0.3651 -0.2202 -0.1663,0-1,1-1|C -1.3369 0.8172 0.4067,5-1|C 1.08 0.1655 0.089,2-1,3-1,4-1,5-1|C -2.8052 0.4781 0.1777,6-1|H -1.1666 0.949 1.482,6-1|H -1.1414 1.7852 -0.0709,6-1|H -3.0073 0.2987 -0.883,8-1|H -3.1136 -0.4048 0.7449,8-1|H -3.4351 1.3123 0.5037,8-1',
  '2-chloro-1,1,1,2-tetrafluoro-ethane|C2HClF4|17822|3d|8|7|Cl 1.9085 -1.0469 0.0357|F -1.0774 -1.2415 -0.5232|F -0.6906 -0.1587 1.3349|F -1.4695 0.898 -0.4072|F 1.1733 1.4075 0.0495|C -0.6226 -0.0778 -0.0105,1-1,2-1,3-1|C 0.7783 0.2194 -0.4792,0-1,4-1,5-1|H 0.8231 0.2995 -1.5686,6-1',
  '2-chloro-1,1,1,2-tetrafluoro-propane|C3H3ClF4|20453893|3d|11|10|Cl 1.532 -1.4505 0.2611|F 1.0394 0.5019 -1.3232|F -1.3985 1.1158 -0.26|F -1.1646 -0.4162 1.2732|F -1.2227 -0.9781 -0.8355|C 0.7297 0.1109 -0.0555,0-1,1-1|C -0.7737 -0.0467 0.0341,2-1,3-1,4-1,5-1|C 1.2583 1.1629 0.9058,5-1|H 2.3401 1.2901 0.7871,7-1|H 1.0495 0.9062 1.9495,7-1|H 0.8053 2.1376 0.6943,7-1',
  '2-chloro-1,1,1-trifluoro-ethane|C2H2ClF3|6408|3d|8|7|Cl 2.2469 -0.1039 0.0054|F -0.4981 -0.8664 -1.0259|F -1.5882 0.7561 -0.0465|F -0.4748 -0.6886 1.146|C -0.4589 0.0178 -0.0067,1-1,2-1,3-1|C 0.773 0.885 -0.0723,0-1,4-1|H 0.7975 1.4523 -1.0067,5-1|H 0.7962 1.5892 0.7639,5-1',
  '2-chloro-1,1,1-trifluoro-propane|C3H4ClF3|14292221|3d|11|10|Cl -1.7836 1.2411 0.0396|F 1.1693 1.2066 -0.4597|F 1.4323 -0.9583 -0.4591|F 0.7171 0.046 1.3345|C -0.7857 -0.1452 -0.4861,0-1|C 0.6427 0.0457 -0.0149,1-1,2-1,3-1,4-1|C -1.3921 -1.4359 0.0457,4-1|H -0.8104 -0.1531 -1.5804,4-1|H -1.4172 -1.4498 1.1409,6-1|H -0.8103 -2.3019 -0.2874,6-1|H -2.4171 -1.5666 -0.3179,6-1',
  '2-chloro-1,1,2,3-tetrafluoro-propane|C3H3ClF4|21459276|3d|11|10|Cl 0.6431 1.8519 -0.3833|F 0.1893 0.0576 1.3898|F -2.0815 0.7021 0.0437|F -1.5335 -1.3975 -0.0869|F 2.4807 -0.4453 -0.0030|C 0.2132 0.1722 0.0323,0-1,1-1|C -1.1731 -0.1526 -0.4905,2-1,3-1,5-1|C 1.2618 -0.7884 -0.5021,4-1,5-1|H -1.2444 -0.1043 -1.5813,6-1|H 1.3255 -0.7682 -1.5945,7-1|H 1.0593 -1.8131 -0.1767,7-1',
  '2-chloro-1,1,2-trifluoro-propane|C3H4ClF3|21459314|3d|11|10|Cl -1.579 1.3019 0.3874|F -0.5061 -0.2001 -1.3898|F 1.3809 1.2198 -0.047|F 1.6296 -0.9357 0.0893|C -0.5664 -0.1044 -0.0323,0-1,1-1|C 0.8433 0.0955 0.4901,2-1,3-1,4-1|C -1.2021 -1.377 0.5024,4-1|H 0.8921 0.169 1.5808,5-1|H -2.2025 -1.52 0.0793,6-1|H -0.6124 -2.2527 0.2102,6-1|H -1.2829 -1.3658 1.5943,6-1',
  '2-chloro-1,1,3,3-tetrafluoro-but-1-ene|C4H3ClF4|21459306|3d|12|11|Cl 0.3528 2.1822 -0.0334|F -1.0945 -1.4906 -0.057|F -1.7782 0.247 -1.1576|F 2.5988 0.3418 0.0293|F 1.3443 -1.6188 0.043|C -1.1208 -0.1269 -0.0235,1-1,2-1|C -1.9618 0.2854 1.1731,5-1|C 0.2652 0.4495 0.0039,0-1,5-1|C 1.3942 -0.2697 0.0222,3-1,4-1,7-2|H -2.9282 -0.2294 1.1383,6-1|H -1.4782 0.0066 2.115,6-1|H -2.1708 1.3594 1.1804,6-1',
  '2-chloro-1,1,3,3-tetrafluoro-butane|C4H5ClF4|21459267|3d|14|13|Cl 0.5618 -1.9619 -0.2423|F -1.1489 0.3183 -1.2731|F -2.0929 -0.8729 0.2883|F 2.5081 0.0733 0.698|F 1.468 0.775 -1.0842|C 0.1981 -0.3852 0.543,0-1|C -1.1697 0.103 0.0681,1-1,2-1,5-1|C 1.3329 0.5848 0.2512,3-1,4-1,5-1|C -1.6574 1.3657 0.7511,6-1|H 0.1659 -0.6035 1.6152,5-1|H 1.1883 1.557 0.7288,7-1|H -2.6768 1.5943 0.4227,8-1|H -1.6827 1.2417 1.838,8-1|H -1.0349 2.2286 0.4991,8-1',
  '2-chloro-1,1,3,3-tetrafluoro-propane|C3H3ClF4|87912|3d|11|10|Cl 1.0E-4 -1.4942 1.0915|F -1.3175 1.1715 0.5641|F -2.3579 -0.4752 -0.4134|F 1.3173 1.1715 0.5643|F 2.3581 -0.475 -0.4134|C 1.0E-4 -0.5317 -0.4211,0-1|C -1.2589 0.3165 -0.486,1-1,2-1,5-1|C 1.2587 0.3166 -0.486,3-1,4-1,5-1|H 1.0E-4 -1.2644 -1.2337,5-1|H -1.3139 0.8983 -1.4106,6-1|H 1.3137 0.8984 -1.4106,7-1',
  '2-chloro-1,1-difluoro-buta-1,3-diene|C4H3ClF2|2773554|3d|10|9|Cl -0.4633 1.9361 2.0E-4|F 2.1179 0.6584 -1.0E-4|F 1.3575 -1.5404 2.0E-4|C -0.18 0.2218 -1.0E-4,0-1|C -1.3098 -0.69 0,3-1|C 1.0877 -0.2162 -1.0E-4,1-1,2-1,3-2|C -2.6101 -0.3698 0,4-2|H -1.0692 -1.7519 -1.0E-4,4-1|H -3.3592 -1.1553 0,6-1|H -2.97 0.6523 -1.0E-4,6-1',
  '2-chloro-1,1-difluoro-ethane|C2H3ClF2|2736499|3d|8|7|Cl -1.8438 -0.0137 -0.5568|F 0.9802 1.0653 -0.3854|F 0.9252 -1.1145 -0.3162|C 0.692 0.0062 0.4095,1-1,2-1|C -0.7535 0.0566 0.849,0-1,3-1|H 1.3744 0.0173 1.2636,3-1|H -0.9947 -0.7969 1.4879,4-1|H -0.967 0.986 1.3831,4-1',
  '2-chloro-1,1-difluoro-ethylene|C2HClF2|9664|3d|6|5|Cl 2.153 0.0080 -1.0E-4|F -1.7367 0.6191 0|F -0.4747 -1.3438 1.0E-4|C -0.5348 0.0046 -2.0E-4,1-1,2-1|C 0.5932 0.7121 2.0E-4,0-1,3-2|H 0.6208 1.7933 2.0E-4,4-1',
  '2-chloro-1,1-difluoro-propane|C3H5ClF2|101672|3d|11|10|Cl 0.9574 1.5204 -0.5426|F -1.6519 0.5588 0.5424|F -0.9258 -0.7937 -1.0051|C 0.6618 0.1003 0.5057,0-1|C -0.7488 -0.4203 0.286,1-1,2-1,3-1|C 1.7072 -0.9656 0.2136,3-1|H 0.764 0.4549 1.536,3-1|H -0.9759 -1.2755 0.9291,4-1|H 2.7181 -0.584 0.3936,5-1|H 1.5614 -1.8357 0.8626,5-1|H 1.655 -1.3095 -0.8253,5-1',
  '2-chloro-1,2,4-trifluoro-butane|C4H6ClF3|21459285|3d|14|13|Cl -0.6762 -1.7448 -0.3893|F -0.5806 0.0839 1.4091|F -2.8056 0.3092 -0.1146|F 3.2116 0.3344 -0.2253|C -0.4828 -0.0266 0.0539,0-1,1-1|C 0.8834 0.5125 -0.3761,4-1|C -1.612 0.7889 -0.5587,2-1,4-1|C 2.0623 -0.2576 0.201,3-1,5-1|H 0.9685 0.5192 -1.4701,5-1|H 0.9798 1.5583 -0.0582,5-1|H -1.5532 1.8359 -0.246,6-1|H -1.6129 0.7449 -1.6522,6-1|H 2.0589 -0.2365 1.2946,7-1|H 2.0914 -1.2963 -0.1365,7-1',
  '2-chloro-1,3-difluoro-propane|C3H5ClF2|557081|3d|11|10|Cl -0.0446 1.7846 0.6699|F 1.3041 -0.9075 0.5853|F -1.2497 -0.9626 0.5901|C -0.0157 0.5938 -0.6664,0-1|C 1.2625 -0.2259 -0.5906,1-1,3-1|C -1.2565 -0.2824 -0.5882,2-1,3-1|H -0.0296 1.1646 -1.6004,3-1|H 2.1527 0.4087 -0.6437,4-1|H 1.3123 -0.9574 -1.4029,4-1|H -1.2768 -1.0165 -1.3994,5-1|H -2.1759 0.3096 -0.6325,5-1',
  '2-chloro-1-fluoro-propane|C3H6ClF|14961194|3d|11|10|Cl -1.2514 1.2814 0.2189|F 1.555 0.2128 0.5998|C -0.4919 -0.1621 -0.5128,0-1|C 1.0089 0.0546 -0.6352,1-1,2-1|C -0.8206 -1.3867 0.3293,2-1|H -0.9267 -0.2768 -1.5109,2-1|H 1.4944 -0.8055 -1.1065,3-1|H 1.242 0.947 -1.2246,3-1|H -0.4342 -1.2919 1.35,4-1|H -1.9032 -1.5418 0.3903,4-1|H -0.3814 -2.2871 -0.1132,4-1',
  '2-chloro-1-isocyanato-ethanone|C3H2ClNO2|78209|3d|9|8|Cl -3.0636 0.2233 0.0089|O -0.3791 1.2571 -0.0063|O 2.8561 0.3033 0.0043|N 0.7658 -0.7706 -7.0E-4|C -1.625 -0.8086 -0.0056,0-1|C -0.3627 0.0274 -0.0024,1-2,3-1,4-1|C 1.8085 -0.2319 0.0018,2-2,3-2|H -1.6498 -1.4422 0.885,4-1|H -1.6555 -1.426 -0.9073,4-1',
  '2-chloro-1-methoxy-ethanol|C3H7ClO2|3017616|3d|13|12|Cl -2.1315 -0.6084 0.6851|O 0.8864 -0.7492 -0.0355|O 0.1524 1.4658 0.427|C 0.1379 0.3786 -0.4938,1-1,2-1|C -1.2957 -0.0528 -0.7914,0-1,3-1|C 2.2506 -0.434 0.2085,1-1|H 0.5903 0.7345 -1.4267,3-1|H -1.3161 -0.8843 -1.5016,4-1|H -1.8794 0.7829 -1.1877,4-1|H 2.3425 0.2773 1.0345,5-1|H 2.7209 -0.0304 -0.6933,5-1|H 2.7694 -1.3548 0.4887,5-1|H -0.571 1.3287 1.0617,2-1',
  '2-chloro-1-nitro-ethanone|C2H2ClNO3|21692178|3d|9|8|Cl 2.8349 0.163 -0.0166|O 0.4911 -1.5119 0.0080|O -1.3461 1.3868 -0.0010|O -2.1234 -0.6788 -0.01|N -1.2144 0.1579 -0.0017,2-1,3-2|C 1.1814 0.8081 0.0146,0-1|C 0.1764 -0.3251 0.0066,1-2,4-1,5-1|H 1.0619 1.4336 -0.8739,5-1|H 1.079 1.4026 0.9262,5-1',
  '2-chloro-1-nitro-propane|C3H6ClNO2|95536|3d|13|12|Cl -1.2089 1.6246 -0.3372|O 1.5817 -0.5768 -1.0706|O 1.9664 0.6059 0.7482|N 1.2788 -0.1705 0.064,1-1,2-2|C -1.1379 -0.1663 -0.2703,0-1|C -0.0026 -0.6259 0.6345,3-1,4-1|C -2.4775 -0.691 0.2314,4-1|H -0.9905 -0.5087 -1.3005,4-1|H 0.0558 -1.7181 0.6905,5-1|H -0.0904 -0.2265 1.6509,5-1|H -2.4795 -1.7862 0.2498,6-1|H -2.6944 -0.3378 1.2456,6-1|H -3.2958 -0.3697 -0.4222,6-1',
  '2-chloro-2,3,3-trifluoro-butane|C4H6ClF3|18721142|3d|14|13|Cl -1.5347 1.5039 0.081|F -1.1022 -0.6757 -1.181|F 1.3191 -1.1981 -0.2037|F 1.1536 0.7889 -1.0685|C -0.7439 -0.0967 0.0037,0-1,1-1|C 0.7771 0.0349 6.0E-4,2-1,3-1,4-1|C -1.2773 -0.9821 1.1202,4-1|C 1.4083 0.6249 1.2476,5-1|H -2.3551 -1.1422 1.0038,6-1|H -0.8107 -1.9723 1.0806,6-1|H -1.0989 -0.5559 2.1123,6-1|H 2.4949 0.6763 1.1189,7-1|H 1.2181 0.0046 2.1279,7-1|H 1.0585 1.643 1.4395,7-1',
  '2-chloro-2,3-dihydroxy-propionamide|C3H6ClNO3|20514554|3d|14|13|Cl 0.5987 0.8934 1.692|O -0.3066 1.7726 -0.5756|O 1.9587 -1.0886 -0.3349|O -2.1097 -0.1416 -0.4408|N -0.6941 -1.6765 0.494|C 0.1675 0.5595 -0.0038,0-1,1-1|C 1.379 0.113 -0.8201,2-1,5-1|C -0.9936 -0.4316 -0.0108,3-2,4-1,5-1|H 1.0837 -0.0531 -1.863,6-1|H 2.1481 0.8944 -0.8288,6-1|H -0.906 2.1773 0.0743,1-1|H 0.2264 -1.9071 0.8536,4-1|H -1.3957 -2.4085 0.5307,4-1|H 2.7109 -1.2982 -0.9144,2-1',
  '2-chloro-2-(methylamino)acetic acid|C3H6ClNO2|23054630|3d|13|12|Cl -0.2171 -2.1557 -0.2817|O -1.9097 0.42 0.8222|O -0.8309 1.1117 -1.0484|N 1.4857 -0.187 -0.2371|C 0.2172 -0.557 0.373,0-1,3-1|C 2.1154 0.9523 0.413,3-1|C -0.8606 0.4157 -0.0411,1-1,2-2,4-1|H 0.2897 -0.6327 1.4625,4-1|H 2.1192 -0.9841 -0.1769,3-1|H 1.4979 1.8532 0.3456,5-1|H 3.0663 1.1725 -0.0821,5-1|H 2.3273 0.7442 1.4669,5-1|H -2.6124 1.0438 0.5404,1-1',
  '2-chloro-2-cyano-acetamide|C3H3ClN2O|15714418|3d|10|9|Cl 0.2807 2.0509 -0.1801|O -1.1637 -0.4771 -1.2725|N -2.0138 -0.5466 0.8595|N 2.3681 -0.8959 -0.0601|C 0.1753 0.4219 0.5274,0-1|C -1.0454 -0.2412 -0.0715,1-2,2-1,4-1|C 1.3988 -0.3118 0.1973,3-3,4-1|H 0.0768 0.5412 1.6101,4-1|H -1.9071 -0.3457 1.8486,2-1|H -2.8812 -0.9924 0.5794,2-1',
  '2-chloro-2-fluoro-butane|C4H8ClF|19781228|3d|14|13|Cl -0.5658 1.7003 0.1976|F -0.4241 -0.3383 -1.3541|C -0.4157 -0.0654 -0.0187,0-1,1-1|C 0.8909 -0.5978 0.5783,2-1|C -1.6271 -0.7483 0.6007,2-1|C 2.1418 0.0496 -0.0038,3-1|H 0.9529 -1.6759 0.3846,3-1|H 0.8953 -0.4659 1.6671,3-1|H -2.5533 -0.4028 0.1284,4-1|H -1.6941 -0.5649 1.678,4-1|H -1.5801 -1.8308 0.4385,4-1|H 2.2195 1.1058 0.2701,5-1|H 3.0349 -0.4544 0.38,5-1|H 2.1542 -0.0287 -1.0954,5-1',
  '2-chloro-2-fluoro-propane|C3H6ClF|15687700|3d|11|10|Cl 1.7106 8.0E-4 0.1749|F -0.3507 -8.0E-4 -1.3486|C -0.0619 -1.0E-4 -0.0175,0-1,1-1|C -0.6497 1.2603 0.5951,2-1|C -0.6484 -1.2603 0.5961,2-1|H -0.2459 2.1549 0.1082,3-1|H -1.7348 1.2872 0.4471,3-1|H -0.4477 1.3257 1.6693,3-1|H -0.4463 -1.3246 1.6703,4-1|H -0.2437 -2.1548 0.11,4-1|H -1.7335 -1.2883 0.4482,4-1',
  '2-chloro-2-hydroxy-acetaldehyde|C2H3ClO2|45081150|3d|8|7|Cl 1.7546 0.8053 0.2897|O 0.41 -1.4176 0.1283|O -1.8043 0.1468 0.314|C 0.4663 -0.1408 -0.4636,0-1,1-1|C -0.8267 0.6063 -0.2684,2-2,3-1|H 0.6664 -0.2416 -1.5334,3-1|H -0.868 1.6148 -0.7163,4-1|H 0.4392 -1.2881 1.0914,1-1',
  '2-chloro-2-hydroxy-acetamide|C2H4ClNO2|20459915|3d|10|9|Cl -1.4999 -1.2014 0.6233|O -1.3193 1.164 -0.4433|O 1.1063 0.9198 0.8217|N 1.6202 -0.8562 -0.546|C -0.6656 -0.0864 -0.4714,0-1,1-1|C 0.7583 0.0602 0.0158,2-2,3-1,4-1|H -0.7024 -0.4858 -1.4887,4-1|H 1.3107 -1.5603 -1.2083,3-1|H 2.6058 -0.8602 -0.3051,3-1|H -1.4795 1.3819 0.4906,1-1',
  '2-chloro-2-hydroxy-acetic acid|C2H3ClO3|18520971|3d|9|8|Cl 1.5402 1.215 0.4715|O 1.2698 -1.2875 -0.1753|O -1.3876 1.138 -0.2994|O -1.3404 -0.9954 0.4751|C 0.6837 -0.0313 -0.4441,0-1,1-1|C -0.7657 -0.0387 -0.0278,2-1,3-2,4-1|H 0.7598 0.1724 -1.5158,4-1|H 1.3768 -1.3522 0.789,1-1|H -2.3329 1.1209 -0.0375,2-1',
  '2-chloro-2-hydroxy-propionaldehyde|C3H5ClO2|19596808|3d|11|10|Cl 1.3285 -1.4091 0.1234|O 0.2282 0.4028 -1.3903|O -2.0357 -0.1193 -0.0037|C 0.3785 0.0843 -0.0226,0-1,1-1|C 1.0717 1.2318 0.6903,3-1|C -0.9711 -0.1905 0.603,2-2,3-1|H 2.0496 1.4427 0.2429,4-1|H 0.4829 2.1524 0.5997,4-1|H 1.2098 1.0295 1.758,4-1|H -0.9594 -0.4575 1.6749,5-1|H -0.0191 -0.4179 -1.8491,1-1',
  '2-chloro-2-hydroxy-propionamide|C3H6ClNO2|19979762|3d|13|12|Cl 1.2364 0.9074 -1.2827|O 1.0191 -1.4116 -0.1326|O -1.6078 -1.0334 -0.1972|N -1.4744 1.2236 0.1661|C 0.5975 -0.0707 0.0609,0-1,1-1|C 1.1545 0.4123 1.3917,4-1|C -0.9252 -0.0276 -0.0062,2-2,3-1,4-1|H 2.2419 0.2815 1.4348,5-1|H 0.9246 1.465 1.5858,5-1|H 0.737 -0.1765 2.2171,5-1|H 0.8658 -1.6254 -1.0686,1-1|H -0.9058 2.053 0.302,3-1|H -2.4795 1.3596 0.1425,3-1',
  '2-chloro-2-hydroxy-propionic acid|C3H5ClO3|18954673|3d|12|11|Cl 1.2527 0.8776 1.2803|O 0.993 -1.4339 0.1211|O -1.3822 1.244 -0.1602|O -1.6563 -0.9813 0.1992|C 0.5903 -0.0868 -0.0584,0-1,1-1|C 1.1235 0.4012 -1.3958,4-1|C -0.921 -0.0208 0.0139,2-1,3-2,4-1|H 2.2111 0.279 -1.4553,5-1|H 0.6983 -0.1881 -2.2168,5-1|H 0.8806 1.4529 -1.5811,5-1|H 0.8458 -1.6527 1.0569,1-1|H -2.3614 1.2856 -0.1171,2-1',
  '2-chloro-2-keto-acetic acid chloro ester|C2Cl2O3|21798997|3d|7|6|Cl 1.9149 -1.3669 0.2148|Cl -2.6973 -0.2875 -0.3707|O -1.0599 -0.2644 -0.7216,1-1|O -0.5831 0.5248 1.4189|O 1.5788 1.1244 -0.6894|C -0.2891 0.1499 0.3007,2-1,3-2|C 1.1357 0.1197 -0.1527,0-1,4-2,5-1',
  '2-chloro-2-keto-acetic acid methyl ester|C3H3ClO3|79846|3d|10|9|Cl 1.9027 -1.3414 -0.2519|O -1.0998 -0.3009 0.6891|O -0.6144 0.5577 -1.4159|O 1.5293 1.116 0.7273|C -2.5018 -0.3075 0.4056,1-1|C -0.3187 0.1523 -0.3093,1-1,2-2|C 1.1027 0.1237 0.1552,0-1,3-2,5-1|H -2.853 0.7094 0.2052,4-1|H -3.0252 -0.6927 1.2847,4-1|H -2.7135 -0.9632 -0.4446,4-1',
  '2-chloro-2-keto-acetic acid|C2HClO3|11480411|3d|7|6|Cl -1.8597 0.9189 -0.0066|O 1.613 -0.7653 -0.0076|O 0.9539 1.4368 -0.0023|O -0.7812 -1.5249 -0.0031|C 0.7319 0.2435 0.0091,1-1,2-2|C -0.6579 -0.309 0.0105,0-1,3-2,4-1|H 2.5412 -0.4481 -0.0219,1-1',
  '2-chloro-2-methyl-propane|C4H9Cl|10486|3d|14|13|Cl 1.7293 2.0E-4 8.0E-4|C -0.0682 0 -1.0E-4,0-1|C -0.5545 0.0974 1.4469,1-1|C -0.5534 1.2048 -0.8082,1-1|C -0.5532 -1.3024 -0.6394,1-1|H -0.2014 -0.7497 2.046,2-1|H -0.2014 1.0172 1.9271,2-1|H -1.6495 0.1005 1.4929,2-1|H -0.2003 2.147 -0.3738,3-1|H -0.1994 1.1607 -1.8446,3-1|H -1.6483 1.2435 -0.8348,3-1|H -0.1999 -2.1778 -0.0825,4-1|H -0.1992 -1.3976 -1.6723,4-1|H -1.6481 -1.3446 -0.6605,4-1',
  '2-chloro-2-methylimino-acetic acid|C3H4ClNO2|19904229|3d|11|10|Cl -0.7526 1.6435 -0.5757|O 1.5593 -1.106 -0.7304|O 1.9281 0.6112 0.7536|N -1.1396 -0.7703 0.3138|C -0.2634 0.1119 -0.0070,0-1,3-2|C -2.5439 -0.407 0.1836,3-1|C 1.2122 -0.0832 0.0621,1-1,2-2,4-1|H -2.8234 -0.1973 -0.8545,5-1|H -2.8192 0.4276 0.8373,5-1|H -3.1506 -1.262 0.5011,5-1|H 2.5254 -1.2753 -0.7173,1-1',
  '2-chloro-2-nitro-acetohydrazide|C2H4ClN3O3|45122687|3d|13|12|Cl -1.2572 -1.8948 -0.6921|O 1.1628 -1.1867 0.8291|O -1.9596 1.5279 -0.4242|O -1.5619 0.2473 1.319|N 1.6957 0.6501 -0.4862|N -1.4146 0.5637 0.1313,2-1,3-2|N 2.9724 0.7489 0.0286,4-1|C -0.4979 -0.3032 -0.6823,0-1,5-1|C 0.8603 -0.3532 -0.0232,1-2,4-1,7-1|H -0.4575 0.0901 -1.7021,7-1|H 1.4075 1.3266 -1.186,4-1|H 3.614 0.7071 -0.7622,6-1|H 3.0633 1.6875 0.4152,6-1',
  '2-chloro-2-nitro-ethanol|C2H4ClNO3|3046722|3d|11|10|Cl 0.4781 1.8479 0.0659|O 2.5551 -0.4836 0.1203|O -1.9403 -0.4959 0.9026|O -1.4345 -0.0684 -1.1953|N -1.1514 -0.1685 0.0066,2-1,3-2|C 0.2592 0.126 0.429,0-1,4-1|C 1.2337 -0.7576 -0.3291,1-1,5-1|H 0.3355 -0.0065 1.5127,5-1|H 1.0249 -1.8193 -0.1585,6-1|H 1.2019 -0.5826 -1.41,6-1|H 2.5873 -0.6785 1.0725,1-1',
  '2-chloro-2-nitro-propan-1-ol|C3H6ClNO3|13679235|3d|14|13|Cl 0.3606 -0.7476 1.7165|O 2.5407 0.427 -0.1971|O -2.1136 -0.5506 -0.3269|O -1.3929 1.4731 0.1132|N -1.2115 0.2628 -0.0839,2-1,3-2|C 0.2183 -0.2599 0.0059,0-1,4-1|C 1.1955 0.8725 -0.3275,1-1,5-1|C 0.4029 -1.4773 -0.9003,5-1|H 1.051 1.2192 -1.3575,6-1|H 1.0727 1.7341 0.339,6-1|H 0.2254 -1.2142 -1.9496,7-1|H -0.2836 -2.2941 -0.6476,7-1|H 1.4197 -1.8791 -0.8268,7-1|H 3.1138 1.1768 -0.4316,1-1',
  '2-chloro-2-nitro-propane|C3H6ClNO2|11673|3d|13|12|Cl -1.0953 0.0942 -1.6302|O 1.4904 1.0985 0.0119|O 1.4966 -1.0941 -0.027|N 0.9165 3.0E-4 0.0060,1-1,2-2|C -0.6037 -0.0052 0.0776,0-1,3-1|C -1.1036 1.2101 0.8542,4-1|C -1.1009 -1.3039 0.7074,4-1|H -0.8026 2.1566 0.3898,5-1|H -2.1982 1.2134 0.9144,5-1|H -0.716 1.2099 1.8797,5-1|H -0.7981 -2.1893 0.136,6-1|H -2.1955 -1.3163 0.7654,6-1|H -0.7152 -1.4222 1.7269,6-1',
  '2-chloro-2-nitroso-propane|C3H6ClNO|137591|3d|12|11|Cl -1.3728 1.3796 0.0516|O 1.9527 0.1539 0.0205|N 0.9435 0.2959 -0.6782,1-2|C -0.3416 -0.0905 0.0065,0-1,2-1|C -0.1407 -0.5854 1.4406,3-1|C -1.041 -1.1535 -0.8411,3-1|H -1.0982 -0.8434 1.9084,4-1|H 0.4868 -1.4843 1.4682,4-1|H 0.3409 0.1717 2.0713,4-1|H -1.2185 -0.8056 -1.8661,5-1|H -2.0096 -1.4339 -0.4113,5-1|H -0.4344 -2.0647 -0.9099,5-1',
  '2-chloro-3,3,3-trifluoro-prop-1-ene|C3H2ClF3|2736716|3d|9|8|Cl -1.8193 -1.2157 -0.0013|F 0.9275 -1.3632 0.0029|F 1.2623 0.4928 -1.0832|F 1.2349 0.5005 1.093|C 0.6352 -0.0369 -8.0E-4,1-1,2-1,3-1|C -0.8337 0.2069 -0.0034,0-1,4-1|C -1.4069 1.4156 -0.0072,5-2|H -2.4848 1.5386 -0.0091,6-1|H -0.8012 2.3159 -0.0087,6-1',
  '2-chloro-3,3-dihydroxy-acryloyl chloride|C3H2Cl2O3|22956788|3d|10|9|Cl 0.0026 2.1476 -0.2719|Cl -2.6718 0.4774 0.501|O 2.4553 0.5193 0.0791|O 1.3378 -1.5552 0.2583|O -1.25 -1.495 -0.4856|C 0.0805 0.425 -0.0782,0-1|C 1.2694 -0.1856 0.0783,2-1,3-1,5-2|C -1.2237 -0.3335 -0.0811,1-1,4-2,5-1|H 3.1548 -0.1437 0.2135,2-1|H 0.4454 -1.9335 0.2948,3-1',
  '2-chloro-3-fluoro-butane|C4H8ClF|12732616|3d|14|13|Cl 0.9972 -1.5308 -0.5666|F -0.8113 0.9129 -0.9891|C 0.668 -0.1435 0.5155,0-1|C -0.735 0.4254 0.281,1-1,2-1|C 1.7388 0.9174 0.2878,2-1|C -1.8577 -0.5815 0.4714,3-1|H 0.7451 -0.5221 1.5403,2-1|H -0.9008 1.2718 0.9571,3-1|H 1.7257 1.2922 -0.7415,4-1|H 1.5845 1.7703 0.9576,4-1|H 2.738 0.5161 0.4893,4-1|H -1.8406 -1.3591 -0.298,5-1|H -1.8091 -1.0516 1.458,5-1|H -2.8252 -0.0769 0.377,5-1',
  '2-chloro-3-fluoro-prop-1-ene|C3H4ClF|44717193|3d|9|8|Cl -1.9437 0.6965 0.0016|F 1.9463 0.0836 0.0025|C 0.7784 0.7851 -0.0029,1-1|C -0.4138 -0.114 -7.0E-4,0-1,2-1|C -0.3672 -1.4512 -6.0E-4,3-2|H 0.7817 1.427 0.8835,2-1|H 0.7845 1.4189 -0.8951,2-1|H -1.2703 -2.053 0.0010,4-1|H 0.5797 -1.9806 -0.0022,4-1',
  '2-chloro-3-hydroxy-acrolein|C3H3ClO2|7009065|3d|9|8|Cl 0.0038 1.7259 -1.0E-4|O -2.4266 -0.1763 -2.0E-4|O 2.3503 -0.1481 1.0E-4|C -0.0288 0.0096 3.0E-4,0-1|C -1.1611 -0.6996 2.0E-4,1-1,3-2|C 1.2623 -0.7116 -4.0E-4,2-2,3-1|H -1.2078 -1.7802 0,4-1|H 1.1935 -1.8129 -7.0E-4,5-1|H -2.3451 0.7934 0,1-1',
  '2-chloro-3-hydroxy-propionaldehyde|C3H5ClO2|10558579|3d|11|10|Cl -0.176 -1.7771 -0.3899|O 1.6222 0.7055 -0.793|O -1.887 0.5767 -0.4565|C 0.0408 -0.38 0.6889,0-1|C 1.4311 0.2228 0.5313,1-1,3-1|C -1.0312 0.652 0.4192,2-2,3-1|H -0.097 -0.739 1.7135,3-1|H 2.2137 -0.511 0.7512,4-1|H 1.5633 1.0703 1.2118,4-1|H -1.0154 1.5236 1.0972,5-1|H 1.4893 -0.0448 -1.3972,1-1',
  '2-chloro-3-hydroxy-propionamide|C3H6ClNO2|22648505|3d|13|12|Cl 0.2362 2.1542 0.2297|O -2.1377 -0.9298 -0.4535|O 0.9117 -1.0455 1.0974|N 1.9057 -0.4422 -0.8832|C -0.2409 0.5318 -0.3385,0-1|C -1.5664 0.1356 0.2982,1-1,4-1|C 0.8915 -0.404 0.0497,2-2,3-1,4-1|H -0.3339 0.5702 -1.4295,4-1|H -1.4579 -0.1878 1.3385,5-1|H -2.2797 0.9664 0.266,5-1|H 1.8806 0.1046 -1.7379,3-1|H 2.7236 -1.0252 -0.7397,3-1|H -2.9847 -1.1544 -0.0316,1-1',
  '2-chloro-3-hydroxy-propionic acid|C3H5ClO3|564951|3d|12|11|Cl 0.8263 -1.8895 -0.2109|O 1.6802 0.8482 0.9518|O -1.5692 1.2094 -0.4082|O -1.5635 -0.6987 0.8162|C 0.2819 -0.2687 -0.7112,0-1|C 1.3676 0.7676 -0.4336,1-1,4-1|C -1.0234 0.0317 -0.0041,2-1,3-2,4-1|H 0.0773 -0.3281 -1.785,4-1|H 2.2873 0.5294 -0.979,5-1|H 1.0429 1.7629 -0.7537,5-1|H 1.9453 -0.0416 1.2408,1-1|H -2.4217 1.3903 0.0421,2-1',
  '2-chloro-3-hydroxy-propionitrile|C3H4ClNO|11083844|3d|10|9|Cl -0.5454 1.844 -0.4289|O -1.4524 -1.1018 -0.6814|N 2.1678 -0.53 -0.2506|C -0.1089 0.4607 0.6103,0-1|C -1.2232 -0.5813 0.623,1-1,3-1|C 1.162 -0.0916 0.1275,2-3,3-1|H 0.023 0.8581 1.6218,3-1|H -2.1615 -0.1555 0.9943,4-1|H -0.9583 -1.4229 1.272,4-1|H -1.6763 -0.3511 -1.2576,1-1',
  '2-chloro-3-keto-acrolein|C3HClO2|20281471|3d|7|6|Cl -0.3466 1.838 -2.0E-4|O -2.259 -0.5161 5.0E-4|O 2.3973 -0.4939 0|C 0.0164 0.1695 3.0E-4,0-1|C -1.0723 -0.819 -7.0E-4,1-2,3-1|C 1.2642 -0.1786 1.0E-4,2-2,3-2|H -0.7515 -1.8748 -0.0016,4-1',
  '2-chloro-3-keto-acrylonitrile|C3ClNO|12281036|3d|6|5|Cl 0.1904 2.0502 -2.0E-4|O 2.1206 -0.9926 -2.0E-4|N -2.2661 -0.7799 -1.0E-4|C 0.0451 0.349 4.0E-4,0-1|C 1.1326 -0.3543 1.0E-4,1-2,3-2|C -1.2226 -0.2723 0,2-3,3-1',
  '2-chloro-3-keto-propionic acid|C3H3ClO3|22350457|3d|10|9|Cl -0.2112 -2.1818 0.0216|O 0.998 1.5227 0.5093|O 1.8194 -0.225 -0.6765|O -1.7132 1.0679 -0.5834|C -0.262 -0.489 0.5667,0-1|C 0.9548 0.2418 0.0525,1-1,2-2,4-1|C -1.5859 0.0634 0.1098,3-2,4-1|H -0.2341 -0.4978 1.6601,4-1|H -2.4794 -0.4745 0.4734,6-1|H 1.7892 2.0007 0.1809,1-1',
  '2-chloro-3-keto-propionitrile|C3H2ClNO|11137111|3d|8|7|Cl 0.1722 2.0558 -0.3621|O 1.4351 -1.3519 -0.3067|N -2.0446 -0.7857 -0.1648|C 0.1273 0.5157 0.5206,0-1|C 1.3931 -0.2245 0.1771,1-2,3-1|C -1.0832 -0.2095 0.136,2-3,3-1|H 0.1349 0.7348 1.592,3-1|H 2.3321 0.3018 0.4258,4-1',
  '2-chloro-4,4,4-trifluoro-but-1-ene|C4H4ClF3|46900012|3d|12|11|Cl -2.1742 -1.3505 0.1152|F 1.2287 1.0767 0.7779|F 0.9937 -1.0883 0.8077|F 2.2716 -0.1588 -0.6928|C -0.076 0.075 -0.9378|C 1.1174 -0.0154 -0.0068,1-1,2-1,3-1,4-1|C -1.386 0.1565 -0.209,0-1,4-1|C -1.9751 1.3049 0.1456,6-2|H 0.0464 0.9593 -1.5758,4-1|H -0.0749 -0.7836 -1.6201,4-1|H -2.933 1.3227 0.6549,7-1|H -1.5059 2.2603 -0.0654,7-1',
  '2-chloro-N\'-cyano-acetamidine|C3H4ClN3|10942396|3d|11|10|Cl -0.7903 -2.0484 -0.4977|N -2.0443 1.0669 -0.0664|N 0.3535 1.0637 -0.3081|N 2.4666 -0.206 0.1149|C -0.7762 0.5473 0.0773,1-1,2-2|C -0.6929 -0.8028 0.7592,0-1,4-1|C 1.4836 0.3794 -0.0793,2-1,3-3|H 0.1812 -0.9632 1.393,5-1|H -1.5685 -0.9342 1.4041,5-1|H -2.8685 0.5746 0.2618,1-1|H -2.1904 1.9641 -0.5162,1-1',
  '2-chloro-N\'-hydroxy-propionamidine|C3H7ClN2O|5051807|3d|14|13|Cl -1.7748 -0.6677 -1.2789|O 2.3219 -0.7107 0.1129|N 1.0111 1.5018 -0.3704|N 0.9316 -0.8201 0.2095,1-1|C -1.1525 0.3949 0.01,0-1|C -1.7082 -0.0259 1.361,4-1|C 0.371 0.3276 -0.044,2-1,3-2,4-1|H -1.4905 1.4097 -0.2235,4-1|H -2.7998 0.0604 1.3803,5-1|H -1.4457 -1.0606 1.6078,5-1|H -1.305 0.6113 2.1555,5-1|H 0.5035 2.3598 -0.5581,2-1|H 2.0228 1.5424 -0.4316,2-1|H 2.6039 -1.6172 0.3216,1-1',
  '2-chloro-N-(chloromethyl)acetamide|C3H5Cl2NO|3391906|3d|12|11|Cl 3.2417 0.6853 -0.1354|Cl -2.8387 0.6828 -0.6614|O -0.7689 -1.5042 -0.0523|N 0.6907 0.2837 0.1823|C -0.5507 -0.3271 0.2291,2-2,3-1|C 1.8789 -0.43 -0.2137,0-1,3-1|C -1.6531 0.6095 0.6514,1-1,4-1|H 0.7872 1.2639 0.4278,3-1|H 2.0455 -1.2688 0.4679,5-1|H 1.759 -0.7988 -1.2362,5-1|H -1.2927 1.6219 0.8496,6-1|H -2.137 0.2177 1.5501,6-1',
  '2-chloro-N-(diaminomethylene)acetamide|C3H6ClN3O|20228513|3d|14|13|Cl -3.1874 -0.0622 -0.6657|O -0.7883 -1.1796 0.6586|N 0.491 0.7132 0.2882|N 2.7788 0.7651 -0.1462|N 1.7049 -1.2207 -0.4747|C 1.5797 0.0949 -0.0884,2-2,3-1,4-1|C -0.6899 0.0054 0.3503,1-2,2-1|C -1.8889 0.8839 0.0779,0-1,6-1|H -2.2487 1.3095 1.0183,7-1|H -1.6261 1.6888 -0.614,7-1|H 2.8435 1.7455 0.1052,3-1|H 3.6319 0.3011 -0.4382,3-1|H 0.9109 -1.8509 -0.4956,4-1|H 2.6028 -1.6031 -0.7512,4-1',
  '2-chloro-N-cyano-acetamide|C3H3ClN2O|15312310|3d|10|9|Cl 2.8795 0.2489 -0.7562|O 0.4587 -1.4349 0.108|N -0.6339 0.6088 0.1892|N -3.0167 -0.0102 -0.3134|C 1.7515 0.5289 0.5795,0-1|C 0.4772 -0.2162 0.2745,1-2,2-1,4-1|C -1.9163 0.2747 -0.0815,2-1,3-3|H 1.5968 1.6056 0.6821,4-1|H 2.1866 0.1386 1.5037,4-1|H -0.5018 1.6051 0.3441,2-1',
  '2-chloro-N-formyl-acetamide|C3H4ClNO2|21497466|3d|11|10|Cl -2.8387 -0.5409 0.6776|O -0.6318 1.4949 0.0455|O 2.9932 -0.4556 0.1983|N 0.7076 -0.3969 -0.2001|C -0.4942 0.3059 -0.2362,1-2,3-1|C -1.6627 -0.5543 -0.6459,0-1,4-1|C 1.9266 0.1469 0.1607,2-2,3-1|H -1.3765 -1.59 -0.844,5-1|H -2.1264 -0.1319 -1.5414,5-1|H 0.7073 -1.3813 -0.4528,3-1|H 1.8547 1.2147 0.4228,6-1',
  '2-chloro-N-hydroxy-N-methyl-acetamide|C3H6ClNO2|10396840|3d|13|12|Cl -2.8721 0.1507 0.0071|O 1.4772 1.4743 0.0022|O -0.5176 -1.4928 -0.0024|N 1.1017 0.1255 9.0E-4,1-1|C -0.2016 -0.3025 -0.0013,2-2,3-1|C 2.2408 -0.7672 0.0020,3-1|C -1.2284 0.812 -0.0084,0-1,4-1|H -1.1043 1.4387 0.879,6-1|H -1.1124 1.4188 -0.9106,6-1|H 2.8401 -0.5723 -0.892,5-1|H 1.9276 -1.8141 0.0076,5-1|H 2.8442 -0.5632 0.8911,5-1|H 1.6052 1.6238 -0.9502,1-1',
  '2-chloro-N-methoxy-acetamide|C3H6ClNO2|12774345|3d|13|12|Cl 2.7527 -0.6164 0.7131|O -1.8799 0.3115 -0.0186|O 0.5489 1.4577 0.2239|N -0.7135 -0.371 -0.4118,1-1|C 0.4584 0.3229 -0.2408,2-2,3-1|C 1.6699 -0.4581 -0.6787,0-1,4-1|C -2.8365 -0.6467 0.4128,1-1|H 2.1851 0.0872 -1.474,5-1|H 1.4147 -1.4592 -1.0352,5-1|H -0.8055 -1.3247 -0.7446,3-1|H -3.1229 -1.3023 -0.4158,6-1|H -3.7266 -0.1128 0.7567,6-1|H -2.4415 -1.2375 1.2455,6-1',
  '2-chloro-N-methyl-acetamide|C3H6ClNO|66773|3d|12|11|Cl 2.4411 -0.1879 0.6262|O -0.0821 1.4065 -0.089|N -1.1156 -0.6719 -0.0424|C -0.0444 0.1853 -0.2292,1-2,2-1|C 1.2246 -0.5321 -0.6133,0-1,3-1|C -2.4236 -0.1999 0.3476,2-1|H -0.9855 -1.6739 -0.1434,2-1|H 1.0934 -1.6149 -0.6791,4-1|H 1.5772 -0.1534 -1.5764,4-1|H -2.4713 -0.182 1.4394,5-1|H -3.1729 -0.8927 -0.0423,5-1|H -2.6028 0.8046 -0.0438,5-1',
  '2-chloro-N-methylene-acetamide|C3H4ClNO|20487148|3d|10|9|Cl 2.6163 0.0739 -0.0113|O 0.017 1.301 0.0080|N -1.2731 -0.635 6.0E-4|C 1.1056 -0.8497 0.0105,0-1|C -0.0905 0.077 0,1-2,2-1,3-1|C -2.3753 0.0326 -0.0078,2-2|H 1.0839 -1.4902 -0.8752,3-1|H 1.0906 -1.4606 0.917,3-1|H -3.3348 -0.5077 -0.0075,5-1|H -2.4312 1.1341 -0.016,5-1',
  '2-chloro-N-methylol-acetamide|C3H6ClNO2|62466|3d|13|12|Cl -2.6509 -0.7872 0.6166|O 2.4363 -0.6832 0.74|O -0.3679 1.3022 0.657|N 0.683 -0.2336 -0.7324|C 2.0417 0.1014 -0.372,1-1,3-1|C -0.4163 0.4029 -0.1804,2-2,3-1|C -1.7259 -0.1026 -0.7288,0-1,5-1|H 0.5467 -0.9836 -1.4032,3-1|H 2.1187 1.1595 -0.1077,4-1|H 2.6936 -0.1183 -1.2216,4-1|H -1.5941 -0.8766 -1.4888,6-1|H -2.2847 0.7321 -1.1607,6-1|H 2.2029 -1.6033 0.5301,1-1',
  '2-chloro-N-nitro-acetamide|C2H3ClN2O3|12456482|3d|11|10|Cl -3.099 -0.3104 -0.7463|O -0.7496 1.3888 0.183|O 2.6404 -0.9309 -0.1688|O 1.7265 1.0974 -0.2094|N 0.422 -0.6411 0.1789|N 1.7093 -0.1285 -0.0879,2-1,3-2,4-1|C -0.7008 0.1653 0.2918,1-2,4-1|C -1.9488 -0.6407 0.5588,0-1,6-1|H -2.3862 -0.326 1.5101,7-1|H -1.7595 -1.7165 0.5884,7-1|H 0.3805 -1.6501 0.2817,4-1',
  '2-chloroacetaldehyde|C2H3ClO|33|3d|7|6|Cl -1.6005 0.6132 -1.0E-4|O 1.3156 0.6809 1.0E-4|C -0.5856 -0.8324 2.0E-4,0-1|C 0.8705 -0.4617 -2.0E-4,1-2,2-1|H -0.8064 -1.4207 -0.8937,2-1|H -0.806 -1.4201 0.8945,2-1|H 1.563 -1.3214 -6.0E-4,3-1',
  '2-chloroacetamide|C2H4ClNO|6580|3d|9|8|Cl -2.0555 -0.0505 0.4068|O 0.7448 -1.2822 -0.0432|N 1.4786 0.8644 0.3262|C -0.7238 0.537 -0.6012,0-1|C 0.5559 -0.0686 -0.0886,1-2,2-1,3-1|H -0.714 1.6291 -0.5605,3-1|H -0.8878 0.2173 -1.6338,3-1|H 1.3055 1.8635 0.2834,2-1|H 2.3794 0.5764 0.694,2-1',
  '2-chloroacetamidine|C2H5ClN2|35602|3d|10|9|Cl 2.0258 -0.0248 -0.4881|N -1.1206 -1.1958 -0.1708|N -1.1279 1.1556 -0.2146|C 0.786 0.0372 0.7762,0-1|C -0.5633 0.0278 0.0973,1-1,2-2,3-1|H 0.9008 -0.8357 1.4244,3-1|H 0.9256 0.9478 1.3646,3-1|H -2.0219 -1.2695 -0.6302,1-1|H -0.6545 -2.063 0.0741,1-1|H -0.537 1.9449 0.0667,2-1',
  '2-chloroacetic acid amino ester|C2H4ClNO2|14935777|3d|10|9|Cl -2.6084 -0.1416 0.0112|O 1.1968 0.7395 0.0019|O 0.0682 -1.282 -0.0066|N 2.3901 -0.0918 0.0072,1-1|C -1.1298 0.8344 -0.0095,0-1|C 0.0831 -0.0585 -0.0042,1-1,2-2,4-1|H -1.13 1.4663 0.8821,4-1|H -1.1384 1.4437 -0.9166,4-1|H 2.8787 0.278 -0.8069,3-1|H 2.8706 0.2768 0.8266,3-1',
  '2-chloroacetic acid chloro ester|C2H2Cl2O2|11332475|3d|8|7|Cl 2.6502 0.1501 -0.0123|Cl -2.6038 0.0899 -0.0076|O -1.1505 -0.7437 -0.0018,1-1|O -0.0308 1.2794 0.0070|C 1.1754 -0.8317 0.0096,0-1|C -0.0405 0.056 0.0051,2-1,3-2,4-1|H 1.1776 -1.4636 -0.8818,4-1|H 1.187 -1.4408 0.9168,4-1',
  '2-chloroacetic acid chloromethyl ester|C3H4Cl2O2|555112|3d|11|10|Cl -3.1652 0.2043 0.0245|Cl 3.3443 0.4699 0.0233|O 0.7337 0.4225 -0.0151|O -0.7141 -1.3705 9.0E-4|C -1.5437 0.9174 -0.0154,0-1|C -0.5004 -0.1665 -0.0091,2-1,3-2,4-1|C 1.8454 -0.4771 -0.0091,1-1,2-1|H -1.4302 1.5479 0.8698,4-1|H -1.4566 1.5114 -0.9285,4-1|H 1.8216 -1.1083 0.8843,6-1|H 1.8455 -1.0868 -0.9175,6-1',
  '2-chloroacetic acid formyl ester|C3H3ClO3|20467033|3d|10|9|Cl 2.955 -0.3483 -0.0121|O -0.728 0.9511 -0.0013|O 0.171 -1.1863 0.0082|O -2.2814 -0.7113 -0.0033|C 1.5926 0.7846 0.0086,0-1|C 0.2882 0.0311 0.0054,1-1,2-2,4-1|C -1.9974 0.4791 -0.0054,1-1,3-2|H 1.6619 1.4117 -0.8837,4-1|H 1.6693 1.3902 0.9151,4-1|H -2.7154 1.3117 -0.0117,6-1',
  '2-chloroacetic acid methyl ester|C3H5ClO2|7295|3d|11|10|Cl -2.6216 -0.1033 -0.011|O 1.2036 0.6847 -0.0021|O 0.0341 -1.3013 0.0059|C -1.122 0.8404 0.0096,0-1|C 0.0691 -0.0787 0.0040,1-1,2-2,3-1|C 2.4368 -0.0419 -0.0065,1-1|H -1.1083 1.4722 -0.8818,3-1|H -1.1169 1.4495 0.9168,3-1|H 2.5164 -0.6579 0.8943,5-1|H 3.2571 0.6806 -0.0111,5-1|H 2.5085 -0.6606 -0.9062,5-1',
  '2-chloroacetic acid nitroso ester|C2H2ClNO3|18924833|3d|9|8|Cl -3.1093 0.0496 -0.0153|O 0.7618 0.5712 0.0019|O -0.556 -1.3398 0.0061|O 3.0193 0.3043 -0.0069|N 1.8506 -0.3433 -0.0028,1-1,3-2|C -1.545 0.881 0.011,0-1|C -0.4213 -0.123 0.0061,1-1,2-2,5-1|H -1.4835 1.5121 -0.879,5-1|H -1.4979 1.4862 0.9195,5-1',
  '2-chloroacetic acid|C2H3ClO2|300|3d|8|7|Cl 2.1127 -0.0728 -0.0122|O -1.7416 0.571 -0.0128|O -0.4416 -1.293 0.0044|C 0.6183 0.8683 0.0144,0-1|C -0.5478 -0.0735 0.0062,1-1,2-2,3-1|H 0.5929 1.5017 -0.8752,3-1|H 0.6036 1.4721 0.9246,3-1|H -2.4959 -0.0559 -0.0242,1-1',
  '2-chloroacetimidic acid methyl ester|C3H6ClNO|12680764|3d|12|11|Cl -2.2885 -0.558 -0.6208|O 0.8989 -0.7368 0.2252|N 0.3886 1.497 -0.2624|C 0.0628 0.3334 0.1938,1-1,2-2|C -1.2941 0.0061 0.7287,0-1,3-1|C 2.2323 -0.5417 -0.2645,1-1|H -1.7583 0.8924 1.1692,4-1|H -1.2351 -0.7806 1.4857,4-1|H 2.7724 -1.4863 -0.1586,5-1|H 2.7457 0.223 0.3261,5-1|H 2.2104 -0.2678 -1.3235,5-1|H -0.4071 2.1404 -0.1936,2-1',
  '2-chloroacetimidoyl chloride|C2H3Cl2N|19981019|3d|8|7|Cl 2.0396 -0.2221 -0.5041|Cl -1.395 -1.2711 -0.134|N -0.9862 1.2919 -0.2581|C 0.8403 0.0404 0.772,0-1|C -0.4987 0.1608 0.1242,1-1,2-2,3-1|H 0.8712 -0.8025 1.4668,3-1|H 1.0913 0.9624 1.303,3-1|H -1.9072 1.13 -0.68,2-1',
  '2-chloroacetohydrazide|C2H5ClN2O|101883|3d|11|10|Cl -2.4323 0.1884 0.616|O 0.1266 -1.407 -0.0791|N 1.1099 0.6983 -0.0304|N 2.3451 0.2051 0.3379,2-1|C 0.0636 -0.1861 -0.215,1-2,2-1|C -1.2129 0.5012 -0.6293,0-1,4-1|H -1.0927 1.5825 -0.7332,5-1|H -1.5564 0.0856 -1.5804,5-1|H 1.0145 1.7011 -0.1554,2-1|H 2.6056 0.6764 1.2031,3-1|H 3.0113 0.5207 -0.3659,3-1',
  '2-chloroacetonitrile|C2H2ClN|7856|3d|6|5|Cl -1.8465 -0.5327 0|N 1.7603 -0.3494 -1.0E-4|C -0.6193 0.748 0,0-1|C 0.7055 0.1341 1.0E-4,1-3,2-1|H -0.7732 1.3657 -0.8887,2-1|H -0.7734 1.3658 0.8885,2-1',
  '2-chloroacetyl chloride|C2H2Cl2O|6577|3d|7|6|Cl -2.2058 -0.0907 -0.0071|Cl 2.056 -0.5854 -0.0058|O 0.2811 1.3779 0.0024|C -0.6147 -0.8701 0.0088,0-1|C 0.4834 0.1682 0.0018,1-1,2-2,3-1|H -0.5391 -1.5005 -0.881,3-1|H -0.5458 -1.4801 0.9132,3-1',
  '2-chloroacrolein|C3H3ClO|560790|3d|8|7|Cl 0.7405 1.5919 0|O -1.8738 0.1062 -1.0E-4|C 0.5004 -0.1079 0,0-1|C -0.8866 -0.6194 1.0E-4,1-2,2-1|C 1.5195 -0.9708 -1.0E-4,2-2|H -0.9898 -1.7179 2.0E-4,3-1|H 2.5491 -0.6269 -2.0E-4,4-1|H 1.3607 -2.0444 -1.0E-4,4-1',
  '2-chloroacrylamide|C3H4ClNO|85450|3d|10|9|Cl -1.7644 1.1332 -2.0E-4|O 1.6143 -0.8793 -4.0E-4|N 1.1651 1.3647 1.0E-4|C 0.799 0.0399 3.0E-4,1-2,2-1|C -0.6735 -0.2022 -1.0E-4,0-1,3-1|C -1.1404 -1.4562 2.0E-4,4-2|H 2.143 1.6354 -1.0E-4,2-1|H 0.4847 2.118 1.0E-4,2-1|H -2.2069 -1.6603 1.0E-4,5-1|H -0.4824 -2.3189 5.0E-4,5-1',
  '2-chloroacrylic acid|C3H3ClO2|11735|3d|9|8|Cl -1.7829 -1.0781 0|O 1.0494 -1.384 0|O 1.6731 0.7984 0|C -0.6558 0.2249 0,0-1|C 0.7976 -0.0543 0,1-1,2-2,3-1|C -1.0815 1.4931 0,3-2|H -2.1406 1.7321 0,5-1|H -0.3946 2.3332 1.0E-4,5-1|H 2.0115 -1.5758 2.0E-4,1-1',
  '2-chloroacrylonitrile|C3H2ClN|70198|3d|7|6|Cl 1.4564 1.2876 0|N -2.0741 0.172 0|C 0.4865 -0.1396 1.0E-4,0-1|C 1.0534 -1.3504 0,2-2|C -0.9222 0.0304 -1.0E-4,1-3,2-1|H 2.1321 -1.4724 -2.0E-4,3-1|H 0.4555 -2.2568 -1.0E-4,3-1',
  '2-chloroacryloyl chloride|C3H2Cl2O|30608|3d|8|7|Cl -1.4678 -1.4928 7.0E-4|Cl 1.722 -1.2648 -8.0E-4|O 1.2564 1.3209 6.0E-4|C -0.7454 0.0719 -3.0E-4,0-1|C 0.7505 0.1984 5.0E-4,1-1,2-2,3-1|C -1.5157 1.1664 -7.0E-4,3-2|H -2.5991 1.0927 -9.0E-4,5-1|H -1.1004 2.1687 -0.0010,5-1',
  '2-chloroallylamine|C3H6ClN|10975406|3d|11|10|Cl 0.9753 1.5169 -0.0161|N -1.9135 0.138 0.3913|C -0.9178 -0.4029 -0.5303,1-1|C 0.4879 -0.1453 -0.0744,0-1,2-1|C 1.3681 -1.1068 0.2295,3-2|H -1.0714 0.039 -1.5216,2-1|H -1.1001 -1.478 -0.641,2-1|H -1.7778 1.1424 0.4978,1-1|H -1.7914 -0.2746 1.3151,1-1|H 2.3831 -0.8755 0.536,4-1|H 1.0913 -2.1547 0.1799,4-1',
  '2-chlorobut-1-en-3-yne|C4H3Cl|559395|3d|8|7|Cl 1.4611 -1.2915 -1.0E-4|C 0.495 0.1392 2.0E-4,0-1|C 1.0658 1.3483 -1.0E-4,1-2|C -0.9149 -0.0268 2.0E-4,1-1|C -2.107 -0.1692 -2.0E-4,3-3|H 2.1449 1.4665 -3.0E-4,2-1|H 0.4711 2.2568 -2.0E-4,2-1|H -3.1645 -0.2956 -6.0E-4,4-1',
  '2-chlorobut-1-ene|C4H7Cl|40555|3d|12|11|Cl -1.3554 1.3168 0.1159|C 0.9228 -0.0095 -0.6492|C 1.9471 0.1753 0.4622,1-1|C -0.476 -0.1554 -0.1242,0-1,1-1|C -1.0385 -1.3271 0.1953,3-2|H 0.9812 0.8315 -1.3508,1-1|H 1.1929 -0.9011 -1.2293,1-1|H 1.7451 1.082 1.0421,2-1|H 2.9521 0.2639 0.0374,2-1|H 1.9455 -0.6772 1.1497,2-1|H -2.0479 -1.3883 0.5885,4-1|H -0.4961 -2.2585 0.0697,4-1',
  '2-chlorobut-2-ene|C4H7Cl|137498|3d|12|11|Cl 0.556 -1.6226 1.0E-4|C 0.4653 0.1164 -2.0E-4,0-1|C -0.7451 0.6975 1.0E-4,1-2|C 1.8024 0.7856 1.0E-4,1-1|C -2.0786 0.0232 0,2-1|H -0.7826 1.7855 4.0E-4,2-1|H 2.376 0.5052 0.8896,3-1|H 2.376 0.5057 -0.8896,3-1|H 1.7002 1.8759 4.0E-4,3-1|H -2.6437 0.3349 -0.8845,4-1|H -2.0403 -1.0678 -0.0013,4-1|H -2.6431 0.3331 0.8854,4-1',
  '2-chlorobuta-1,3-diene|C4H5Cl|31369|3d|10|9|Cl -0.8207 -1.5766 0|C -0.498 0.1286 1.0E-4,0-1|C 0.8713 0.6077 0,1-1|C -1.5403 0.9721 0,1-2|C 1.9876 -0.1318 0,2-2|H 0.9988 1.6894 -2.0E-4,2-1|H -2.5647 0.6124 -1.0E-4,3-1|H -1.4022 2.0491 -1.0E-4,3-1|H 2.9578 0.3551 -1.0E-4,4-1|H 1.9811 -1.2155 1.0E-4,4-1',
  '2-chlorobutane|C4H9Cl|6563|3d|14|13|Cl -0.6696 1.6172 0.1282|C -0.4716 -0.0941 -0.3569,0-1|C 0.7907 -0.7006 0.2672,1-1|C -1.7163 -0.8703 0.0565,1-1|C 2.0668 0.0478 -0.0952,2-1|H -0.3852 -0.102 -1.4487,1-1|H 0.6971 -0.7324 1.3599,2-1|H 0.8896 -1.74 -0.0695,2-1|H -2.6145 -0.4497 -0.4087,3-1|H -1.6401 -1.9166 -0.2583,3-1|H -1.858 -0.856 1.1429,3-1|H 2.9382 -0.5009 0.2772,4-1|H 2.0968 1.0466 0.3496,4-1|H 2.1698 0.146 -1.1805,4-1',
  '2-chloroethane-1,1,1-triol|C2H5ClO3|22712877|3d|11|10|Cl -2.2717 0.0411 7.0E-4|O 0.4775 1.1957 0.8119|O 0.4473 0.3532 -1.3939|O 1.61 -0.79 0.2891|C 0.483 0.032 -0.0081,1-1,2-1,3-1|C -0.7462 -0.832 0.3003,0-1,4-1|H -0.7593 -1.7343 -0.32,5-1|H -0.7519 -1.1398 1.3511,5-1|H 1.2815 1.695 0.5903,1-1|H 1.2492 0.8701 -1.5797,2-1|H 2.3996 -0.2623 0.0824,3-1',
  '2-chloroethane-1,1-diol|C2H5ClO2|85157|3d|10|9|Cl -1.8823 0.021 0.5562|O 0.9481 1.2078 0.2956|O 1.0211 -1.1421 0.3847|C 0.6852 -0.0044 -0.3986,1-1,2-1|C -0.7721 -0.0823 -0.8379,0-1,3-1|H 1.3202 -0.0172 -1.2912,3-1|H -1.0227 0.7522 -1.4988,4-1|H -0.9812 -1.0281 -1.3457,4-1|H 0.1609 1.4273 0.8219,1-1|H 1.9751 -1.2948 0.2758,2-1',
  '2-chloroethanehydroxamic acid|C2H4ClNO2|12410859|3d|10|9|Cl -2.4353 0.1253 -0.6146|O 2.3287 0.1582 -0.3472|O 0.1533 -1.3789 0.1176|N 1.0998 0.7263 0.0144,1-1|C -1.217 0.5256 0.6063,0-1|C 0.0705 -0.1566 0.2235,2-2,3-1,4-1|H -1.1152 1.6129 0.6522,4-1|H -1.549 0.1541 1.5796,4-1|H 1.0305 1.7366 -0.0282,3-1|H 2.7601 0.1135 0.5229,1-1',
  '2-chloroethanol|C2H5ClO|34|3d|9|8|Cl -1.6622 0.5667 -0.1219|O 1.3738 0.6995 0.1657|C 0.8258 -0.5131 -0.3329,1-1|C -0.5375 -0.7531 0.2891,0-1,2-1|H 1.5099 -1.3263 -0.0725,2-1|H 0.7689 -0.4512 -1.4246,2-1|H -0.9717 -1.6917 -0.0656,3-1|H -0.4679 -0.7788 1.3804,3-1|H 0.7543 1.414 -0.0609,1-1',
  '2-chloroethene-1,1-diol|C2H3ClO2|12916404|3d|8|7|Cl -2.1798 -0.0074 0|O 1.7576 0.6408 0|O 0.5211 -1.3629 1.0E-4|C 0.5242 0.0193 -1.0E-4,1-1,2-1|C -0.6231 0.7102 1.0E-4,0-1,3-2|H -0.6737 1.7911 1.0E-4,4-1|H 1.6109 1.6026 2.0E-4,1-1|H -0.4048 -1.6619 1.0E-4,2-1',
  '2-chloroethenone|C2HClO|141509|3d|5|4|Cl 1.8662 0.4355 0|O -1.7436 0.3222 0|C 0.5351 -0.6281 0,0-1|C -0.6577 -0.1296 0,1-2,2-2|H 0.7807 -1.6804 0.0015,2-1',
  '2-chloroethenylideneamine|C2H2ClN|20194937|3d|6|5|Cl -1.8674 0.4338 0|N 1.7422 0.321 0|C -0.5338 -0.6273 0,0-1|C 0.659 -0.1275 0,1-2,2-2|H -0.7781 -1.68 -0.0016,2-1|H 1.726 1.3471 1.0E-4,1-1',
  '2-chloroethoxymethanediol|C3H7ClO3|3018159|3d|14|13|Cl 2.8498 0.7631 -0.2783|O -0.0757 -0.0466 -0.5989|O -2.2282 -0.9569 -0.0863|O -1.7291 1.2673 0.5216|C 0.5927 -0.4953 0.5718,1-1|C 2.0584 -0.7389 0.2631,0-1,4-1|C -1.4679 0.2073 -0.393,1-1,2-1,3-1|H 0.147 -1.435 0.915,4-1|H 0.4937 0.2492 1.3701,4-1|H 2.5914 -1.1035 1.1455,5-1|H 2.1695 -1.4638 -0.5485,5-1|H -1.8382 0.54 -1.3682,6-1|H -2.0426 -1.1799 0.841,2-1|H -2.1521 1.9885 0.0254,3-1',
  '2-chloroethoxymethylamine|C3H8ClNO|22165894|3d|14|13|Cl 2.3869 -1.1129 -0.2052|O -0.4269 -0.0075 0.2186|N -2.7248 -0.6248 0.1647|C 0.5654 0.9075 -0.2274,1-1|C 1.9162 0.5163 0.3427,0-1,3-1|C -1.7167 0.3214 -0.2934,1-1,2-1|H 0.3087 1.9169 0.114,3-1|H 0.6018 0.9103 -1.3234,3-1|H 2.6941 1.2173 0.0284,4-1|H 1.8823 0.4835 1.4355,4-1|H -1.9969 1.3273 0.0374,5-1|H -1.6907 0.3092 -1.3884,5-1|H -2.4539 -1.5646 -0.1216,2-1|H -2.7347 -0.6332 1.1838,2-1',
  '2-chloroethyl(methoxy)amine|C3H8ClNO|22115045|3d|14|13|Cl -3.0148 0.3929 -0.1454|O 1.4315 0.2856 -0.4644|N 0.8007 -0.8105 0.2579,1-1|C -0.5809 -0.8031 -0.1992,2-1|C -1.3186 0.3874 0.3935,0-1,3-1|C 2.682 0.5477 0.1577,1-1|H -1.0587 -1.7325 0.132,3-1|H -0.6281 -0.7918 -1.2953,3-1|H -1.3211 0.3504 1.4876,4-1|H -0.8801 1.3399 0.0805,4-1|H 1.2706 -1.6105 -0.167,2-1|H 3.1591 1.379 -0.3687,5-1|H 3.3379 -0.3265 0.091,5-1|H 2.5391 0.8365 1.2041,5-1',
  '2-chloroethyl(methyl)amine|C3H8ClN|20652|3d|13|12|Cl 2.6491 0.3787 0.0027|N -1.2805 -0.4798 0.0093|C -0.0627 0.3193 0.0023,1-1|C 1.1562 -0.5901 -0.0084,0-1,2-1|C -2.4622 0.3718 -0.0060,1-1|H -0.0328 0.9675 0.8871,2-1|H -0.0429 0.9626 -0.8861,2-1|H -1.2993 -1.07 0.8405,1-1|H 1.1796 -1.2384 0.8733,3-1|H 1.1768 -1.2198 -0.9036,3-1|H -2.5036 1.018 0.877,4-1|H -3.3609 -0.2528 -0.0079,4-1|H -2.4921 0.993 -0.9071,4-1',
  '2-chloroethyl(methylazo)amine|C3H8ClN3|19853660|3d|15|14|Cl 2.4219 -1.3427 0.3706|N 0.0612 0.6749 0.5611|N -0.92 0.2341 -0.248,1-1|N -1.9034 -0.0995 0.4402,2-2|C 1.301 1.1174 -0.0047,1-1|C 2.0417 0.0057 -0.7288,0-1,4-1|C -3.0024 -0.5899 -0.3904,3-1|H 1.0867 1.9468 -0.6873,4-1|H 1.909 1.5151 0.8152,4-1|H 2.9869 0.3783 -1.1343,5-1|H 1.4502 -0.4014 -1.5544,5-1|H -0.145 0.7086 1.5545,1-1|H -2.6992 -1.4739 -0.9613,6-1|H -3.3479 0.1851 -1.0826,6-1|H -3.8423 -0.8714 0.2514,6-1',
  '2-chloroethyl(nitroso)carbamic acid|C3H5ClN2O3|226642|3d|14|13|Cl 3.5072 -0.6937 -0.0431|O -2.5964 -0.3794 -0.3709|O -1.1384 -2.0015 0.2108|O 0.0843 2.4396 0.0888|N -0.4372 0.2198 0.175|N -0.8333 1.6303 -0.0845,3-2,4-1|C 0.9255 -0.0737 0.5893,4-1|C 1.8505 -0.3326 -0.588,0-1,6-1|C -1.3621 -0.8088 0.0226,1-1,2-2,4-1|H 1.304 0.7367 1.2233,6-1|H 0.9023 -0.9675 1.2258,6-1|H 1.903 0.5388 -1.248,7-1|H 1.5037 -1.1836 -1.1827,7-1|H -3.226 -1.1251 -0.4704,1-1',
  '2-chloroethyl(nitroso)cyanamide|C3H4ClN3O|336417|3d|12|11|Cl 2.4642 -0.1917 -1.0512|O -1.1212 -2.1458 -0.3582|N -0.3942 -0.0593 0.1325|N -1.5137 -1.0403 0.0318,1-2,2-1|N -1.2443 2.2906 -0.2668|C 0.6969 -0.3759 1.0242,2-1|C 1.978 0.3159 0.5857,0-1,5-1|C -0.8656 1.2065 -0.0979,2-1,4-3|H 0.4431 -0.0591 2.0431,5-1|H 0.8737 -1.4575 1.0654,5-1|H 1.8727 1.4051 0.5761,6-1|H 2.7975 0.0614 1.2646,6-1',
  '2-chloroethyl(nitrosomethyl)amine|C3H7ClN2O|23619355|3d|14|13|Cl -3.8399 0.3324 0.1013|O 3.3601 0.1395 0.527|N 0.1087 -0.4164 -0.0738|N 2.562 -0.2719 -0.3229,1-2|C -1.1333 0.3457 -0.0761,2-1|C -2.317 -0.5883 0.1222,0-1,4-1|C 1.2594 0.4591 -0.2778,2-1,3-1|H -1.2435 0.8742 -1.0311,4-1|H -1.1176 1.0964 0.7239,4-1|H 0.2055 -0.905 0.8164,2-1|H -2.3733 -1.3363 -0.6752,5-1|H -2.2597 -1.1086 1.0836,5-1|H 1.3159 1.2193 0.5105,6-1|H 1.1862 0.967 -1.2457,6-1',
  '2-chloroethylamine|C2H6ClN|13369|3d|10|9|Cl 2.0808 0.1736 0.0039|N -1.9333 -0.1098 0.0048|C -0.6113 0.506 -0.0048,1-1|C 0.4637 -0.5698 -0.0040,0-1,2-1|H -0.5089 1.1521 0.8744,2-1|H -0.519 1.137 -0.8954,2-1|H 0.3914 -1.2072 0.8831,3-1|H 0.395 -1.2036 -0.8938,3-1|H -2.6448 0.6181 0.0553,1-1|H -2.043 -0.6751 0.8458,1-1',
  '2-chloroethylcarbamic acid|C3H6ClNO2|13719776|3d|13|12|Cl 2.6409 -0.973 -0.4069|O -2.1536 -1.1189 -0.0299|O -1.6796 1.0204 -0.6074|N -0.1854 -0.2598 0.6382|C 0.8648 0.7192 0.7956,3-1|C 1.8681 0.6308 -0.3436,0-1,4-1|C -1.3552 -0.0187 -0.046,1-1,2-2,3-1|H 0.4205 1.7199 0.8223,4-1|H 1.348 0.533 1.7605,4-1|H 1.3861 0.799 -1.3116,5-1|H 2.6593 1.3751 -0.2158,5-1|H -0.0507 -1.1789 1.0484,3-1|H -2.9937 -0.9674 -0.5132,1-1',
  '2-chloroethylhydrazine|C2H7ClN2|19348410|3d|12|11|Cl 2.6352 0.3827 0.0054|N -1.2924 -0.493 -9.0E-4|N -2.4128 0.3908 0.0077,1-1|C -0.0763 0.312 -0.0141,1-1|C 1.1463 -0.5924 0.0019,0-1,3-1|H -0.0511 0.9776 0.8589,3-1|H -0.0495 0.9398 -0.9143,3-1|H 1.1658 -1.2235 0.8962,4-1|H 1.1763 -1.2391 -0.8809,4-1|H -1.3133 -1.0621 0.8449,1-1|H -2.4729 0.8672 -0.8918,2-1|H -3.2661 -0.1614 0.0856,2-1',
  '2-chloroethylurea|C3H7ClN2O|240817|3d|14|13|Cl -2.6658 -0.9714 -0.4126|O 1.6501 1.0494 -0.5935|N 0.1897 -0.2765 0.6389|N 2.2171 -1.1078 -0.0504|C -0.8705 0.6925 0.7948,2-1|C -1.8891 0.6292 -0.3309,0-1,4-1|C 1.3685 -0.0154 -0.0463,1-2,2-1,3-1|H -1.3484 0.4976 1.7609,4-1|H -0.4305 1.6949 0.8348,4-1|H -1.418 0.8128 -1.3013,5-1|H -2.6763 1.3734 -0.1796,5-1|H 0.0586 -1.1993 1.0418,2-1|H 1.9676 -1.9784 0.4066,3-1|H 3.1193 -1.0703 -0.513,3-1',
  '2-chloroethynol|C2HClO|21445212|3d|5|4|Cl -2.2474 3.0E-4 1.0E-4|O 2.0346 5.0E-4 1.0E-4|C 0.7064 -6.0E-4 0,1-1|C -0.4936 -2.0E-4 -1.0E-4,0-1,2-3|H 2.3755 -0.9087 0.0469,1-1',
  '2-chloroethynylamine|C2H2ClN|22015807|3d|6|5|Cl -2.2748 -2.0E-4 -1.0E-4|N 2.1166 -2.0E-4 -2.0E-4|C 0.6791 2.0E-4 2.0E-4,1-1|C -0.5209 3.0E-4 1.0E-4,0-1,2-3|H 2.6505 -0.236 -0.8299,1-1|H 2.6511 0.2348 0.8293,1-1',
  '2-chloroguanidine|CH4ClN3|12318218|3d|9|8|Cl -2.0366 0.0502 0|N 1.8172 -0.4042 0|N 0.2995 1.292 0|N -0.5596 -0.8657 1.0E-4,0-1|C 0.4795 -0.0723 0,1-1,2-1,3-2|H 2.5399 0.3072 2.0E-4,1-1|H 2.1159 -1.3734 1.0E-4,1-1|H -0.6256 1.7067 1.0E-4,2-1|H 1.09 1.9275 -2.0E-4,2-1',
  '2-chloromalonaldehyde|C3H3ClO2|147646|3d|9|8|Cl -2.111 1.0E-4 0.42|O 1.248 -1.3692 0.2478|O 1.2479 1.3696 0.2477|C -0.6019 -2.0E-4 -0.5174,0-1|C 0.1085 -1.2877 -0.1989,1-2,3-1|C 0.1085 1.2874 -0.1991,2-2,3-1|H -0.8552 -3.0E-4 -1.5814,3-1|H -0.4559 -2.2084 -0.4312,4-1|H -0.4563 2.2081 -0.4315,5-1',
  '2-chloromalononitrile|C3HClN2|10154013|3d|7|6|Cl -1.0E-4 -1.9872 0.2561|N 2.1988 0.8645 0.2208|N -2.1987 0.8646 0.2208|C 0 -0.374 -0.5037,0-1|C 1.2265 0.316 -0.097,1-3,3-1|C -1.2265 0.3161 -0.0969,2-3,3-1|H -1.0E-4 -0.5336 -1.5862,3-1',
  '2-chloronioethanolate|C2H5ClO|23202039|2d|9|8|Cl 4.5981 0.25|O 2.0 -0.25|C 3.732 -0.25,0-1|C 2.866 0.25,1-1,2-1|H 3.3335 -0.7249,2-1|H 4.1306 -0.7249,2-1|H 3.2646 0.7249,3-1|H 2.4675 0.7249,3-1|H 5.135 -0.06,0-1',
  '2-chlorooxyacetic acid|C2H3ClO3|18407884|3d|9|8|Cl 2.8496 0.1916 6.0E-4|O 1.2831 -0.4092 0.0092,0-1|O -2.0392 0.9119 0.0080|O -1.3041 -1.2438 -0.0029|C 0.2864 0.593 -0.0123,1-1|C -1.0757 -0.0435 -0.0025,2-1,3-2,4-1|H 0.3829 1.2249 0.8772,4-1|H 0.3853 1.191 -0.9245,4-1|H -2.94 0.5233 0.015,2-1',
  '2-chlorooxypropionic acid|C3H5ClO3|17959591|3d|12|11|Cl 2.3165 0.7366 -0.4949|O 1.3706 -0.3521 0.3575,0-1|O -2.0274 0.3063 -0.6094|O -0.5861 1.4485 0.721|C 0.1338 -0.6485 -0.2738,1-1|C -0.3719 -1.9686 0.2813,4-1|C -0.8355 0.4777 0.0182,2-1,3-2,4-1|H 0.2728 -0.7309 -1.3587,4-1|H -0.5376 -1.9009 1.3626,5-1|H 0.367 -2.7611 0.1214,5-1|H -1.3138 -2.2691 -0.1879,5-1|H -2.6478 1.043 -0.4234,2-1',
  '2-chloroperacetic acid methyl ester|C3H5ClO3|20035699|3d|12|11|Cl 3.0996 -0.0249 -0.1181|O -0.7567 -0.5935 0.1397|O -1.8325 0.391 0.1469,1-1|O 0.5193 1.3241 -0.0198|C 1.5542 -0.878 0.0339,0-1|C 0.4167 0.1069 0.0442,1-1,3-2,4-1|C -3.0007 -0.3256 -0.2267,2-1|H 1.4549 -1.5516 -0.8208,4-1|H 1.5675 -1.4399 0.971,4-1|H -3.8457 0.3673 -0.2378,6-1|H -3.2016 -1.1199 0.498,6-1|H -2.8764 -0.7506 -1.227,6-1',
  '2-chloroperacetic acid|C2H3ClO3|13629105|3d|9|8|Cl -2.5993 -0.1667 -0.012|O 1.1948 0.7636 -0.0028|O 0.098 -1.2672 0.0070|O 2.352 -0.1166 -0.0074,1-1|C -1.135 0.8309 0.0101,0-1|C 0.0894 -0.044 0.0052,1-1,2-2,4-1|H -1.1438 1.4629 -0.8813,4-1|H -1.1528 1.4396 0.9174,4-1|H 2.5222 -0.0529 -0.9628,3-1',
  '2-chloroprop-1-en-1-one|C3H3ClO|12691|3d|8|7|Cl -1.2513 1.4099 3.0E-4|O 2.0493 0.0405 3.0E-4|C -1.2521 -1.3285 3.0E-4|C -0.4208 -0.096 -7.0E-4,0-1,2-1|C 0.875 -0.0258 -2.0E-4,1-2,3-2|H -1.8894 -1.3645 0.8899,2-1|H -1.8932 -1.3635 -0.8866,2-1|H -0.6295 -2.2296 -0.0016,2-1',
  '2-chloroprop-1-ene|C3H5Cl|11203|3d|9|8|Cl -1.6139 -0.1991 1.0E-4|C 0.9326 -1.1725 1.0E-4|C 0.0957 0.0634 -4.0E-4,0-1,1-1|C 0.5857 1.3082 2.0E-4,2-2|H 2.0025 -0.9385 6.0E-4,1-1|H 0.7262 -1.778 -0.8886,1-1|H 0.7254 -1.7779 0.8888,1-1|H -0.0643 2.1771 3.0E-4,3-1|H 1.6557 1.4883 5.0E-4,3-1',
  '2-chloroprop-2-en-1-ol|C3H5ClO|80076|3d|10|9|Cl -0.9056 1.5332 0.0302|O 1.8434 0.1317 -0.3971|C 0.9215 -0.446 0.5181,1-1|C -0.4754 -0.1433 0.0798,0-1,2-1|C -1.3838 -1.0756 -0.2311,3-2|H 1.1167 -1.5224 0.5683,2-1|H 1.1136 -0.0269 1.5111,2-1|H -2.3925 -0.812 -0.5319,4-1|H -1.1371 -2.1315 -0.1924,4-1|H 1.6919 -0.2772 -1.2665,1-1',
  '2-chloropropan-1-ol|C3H7ClO|6566|3d|12|11|Cl 0.6151 1.6196 0.1318|O -1.954 0.0294 -0.1193|C 0.4421 -0.0971 -0.353,0-1|C -0.8025 -0.696 0.2944,1-1,2-1|C 1.6993 -0.8559 0.046,2-1|H 0.3313 -0.0923 -1.4423,2-1|H -0.7426 -0.6588 1.3877,3-1|H -0.9284 -1.7398 -0.0115,3-1|H 1.6321 -1.9033 -0.2669,4-1|H 2.5867 -0.4244 -0.4297,4-1|H 1.8534 -0.839 1.1306,4-1|H -2.7218 -0.3867 0.3084,1-1',
  '2-chloropropan-2-ol|C3H7ClO|21692157|3d|12|11|Cl -1.712 -4.0E-4 0.1607|O 0.3719 -0.0011 -1.4018|C 0.0667 0 -0.0113,0-1,1-1|C 0.6362 1.2621 0.6252,2-1|C 0.6371 -1.2606 0.6272,2-1|H 0.2377 2.1627 0.1438,3-1|H 0.4168 1.3137 1.6968,3-1|H 1.7238 1.3012 0.4951,3-1|H 0.2429 -2.1609 0.1417,4-1|H 0.4132 -1.3141 1.6977,4-1|H 1.7255 -1.2967 0.5017,4-1|H -0.1431 0.7175 -1.8064,1-1',
  '2-chloropropane-1,1-diol|C3H7ClO2|5260542|3d|13|12|Cl 1.0223 1.4709 -0.6511|O -1.6906 0.6718 0.5422|O -0.9491 -0.9412 -0.9953|C 0.6689 0.1366 0.4959,0-1|C -0.7621 -0.3787 0.2971,1-1,2-1,3-1|C 1.7106 -0.9594 0.3112,3-1|H 0.7627 0.574 1.4956,3-1|H -0.96 -1.17 1.0289,4-1|H 2.7185 -0.5766 0.506,5-1|H 1.5297 -1.7829 1.0101,5-1|H 1.6984 -1.3706 -0.7039,5-1|H -2.5171 0.2595 0.8457,1-1|H -0.4375 -0.4087 -1.6274,2-1',
  '2-chloropropane-1,3-diol|C3H7ClO2|10337|3d|13|12|Cl -0.0050 1.6831 0.2086|O 2.4117 -0.0905 -0.264|O -2.4101 -0.0914 -0.2614|C 9.0E-4 -0.0548 -0.254,0-1|C 1.2621 -0.7199 0.2883,1-1,3-1|C -1.2595 -0.7264 0.2826,2-1,3-1|H 0.0030 -0.0563 -1.349,3-1|H 1.2863 -1.7781 0.0079,4-1|H 1.3161 -0.648 1.3802,4-1|H -1.3122 -0.6652 1.3752,5-1|H -1.2832 -1.7819 -0.0082,5-1|H 3.1893 -0.5472 0.0999,1-1|H -3.187 -0.5522 0.0987,2-1',
  '2-chloropropane|C3H7Cl|6361|3d|11|10|Cl 1.6275 1.0E-4 -0.1085|C -0.0902 0 0.3831,0-1|C -0.7686 -1.2589 -0.1373,1-1|C -0.7688 1.2587 -0.1373,1-1|H -0.1073 1.0E-4 1.4777,1-1|H -0.2795 -2.1583 0.2522,2-1|H -1.8174 -1.2893 0.1769,2-1|H -0.7448 -1.3065 -1.2316,2-1|H -0.28 2.1583 0.2522,3-1|H -1.8176 1.289 0.1769,3-1|H -0.745 1.3064 -1.2316,3-1',
  '2-chloropropionaldehyde|C3H5ClO|135440|3d|10|9|Cl -1.7369 0.8735 0.287|O 1.8241 0.1342 0.3013|C -0.463 -0.114 -0.4663,0-1|C -0.4637 -1.5115 0.1263,2-1|C 0.8394 0.6178 -0.2483,1-2,2-1|H -0.6571 -0.1536 -1.5423,2-1|H -1.4249 -2.0096 -0.0393,3-1|H -0.2688 -1.4942 1.2046,3-1|H 0.316 -2.1267 -0.3362,3-1|H 0.8823 1.6431 -0.6567,4-1',
  '2-chloropropionamide|C3H6ClNO|94385|3d|12|11|Cl 1.3766 -1.3385 -0.6097|O -1.0988 0.9669 -0.804|N -1.6516 -0.7969 0.5601|C 0.6625 -0.1061 0.4634,0-1|C 1.478 1.1745 0.3889,3-1|C -0.7669 0.1002 0.0011,1-2,2-1,3-1|H 0.6791 -0.5002 1.4848,3-1|H 1.0334 1.9492 1.0231,4-1|H 1.5221 1.5729 -0.631,4-1|H 2.5044 1.007 0.7323,4-1|H -2.6389 -0.7682 0.3281,2-1|H -1.3582 -1.5154 1.2142,2-1',
  '2-chloropropionamidine|C3H7ClN2|5150769|3d|13|12|Cl -1.5376 1.3551 6.0E-4|N 1.795 0.072 0.8841|N 0.9786 0.0396 -1.3133|C -0.6545 -0.1131 0.4902,0-1|C -1.3542 -1.3576 -0.0318,3-1|C 0.7727 0.0040 -0.0299,1-1,2-2,3-1|H -0.6448 -0.1299 1.5848,3-1|H -2.3647 -1.442 0.3816,4-1|H -1.4341 -1.3537 -1.1246,4-1|H -0.7976 -2.2576 0.2515,4-1|H 2.7612 0.1518 0.5859,1-1|H 1.6229 0.044 1.8835,1-1|H 1.9871 0.1209 -1.483,2-1',
  '2-chloropropionic acid|C3H5ClO2|11734|3d|11|10|Cl -1.737 -1.099 0.1523|O 1.6804 0.8028 0.2507|O 1.0464 -1.2778 -0.3948|C -0.6415 0.2813 0.3991,0-1|C -1.1034 1.4617 -0.4412,3-1|C 0.7551 -0.169 0.034,1-1,2-2,3-1|H -0.6647 0.5222 1.4661,3-1|H -0.4672 2.3362 -0.2674,4-1|H -1.0563 1.2337 -1.5121,4-1|H -2.132 1.7449 -0.1942,4-1|H 2.5854 0.5037 0.0185,1-1',
  '2-chloropropionitrile|C3H4ClN|519225|3d|9|8|Cl -1.3412 -1.3454 -0.1609|N 2.0454 -0.1098 -0.1579|C -0.505 0.115 0.4283,0-1|C -1.117 1.3523 -0.2084,2-1|C 0.9179 -0.0122 0.0989,1-3,2-1|H -0.6422 0.1491 1.5135,2-1|H -0.6202 2.2603 0.152,3-1|H -2.1813 1.4357 0.0371,3-1|H -1.0204 1.3386 -1.3004,3-1',
  '2-chloropropionyl chloride|C3H4Cl2O|111019|3d|10|9|Cl 1.8428 -0.8683 -0.5704|Cl -2.0889 0.5855 -0.5505|O -0.7235 -1.2638 0.7626|C 0.6074 0.4019 -0.3699,0-1|C 1.0532 1.4079 0.6769,3-1|C -0.691 -0.2632 0.0513,1-1,2-2,3-1|H 0.4929 0.8802 -1.3472,3-1|H 2.0025 1.8758 0.3955,4-1|H 0.3095 2.2039 0.7926,4-1|H 1.1807 0.9381 1.6588,4-1',
  '2-chloropropylamine|C3H8ClN|145856|3d|13|12|Cl -1.9347 -0.7668 -0.0529|N 2.0478 -0.0905 0.0723|C -0.4042 0.0713 0.3597,0-1|C 0.7666 -0.721 -0.2297,1-1,2-1|C -0.4755 1.507 -0.1495,2-1|H -0.3402 0.0778 1.4534,2-1|H 0.7707 -1.7409 0.1722,3-1|H 0.6659 -0.7986 -1.3185,3-1|H -0.5409 1.5413 -1.2426,4-1|H -1.352 2.0232 0.2577,4-1|H 0.4065 2.0803 0.1537,4-1|H 2.8041 -0.6765 -0.2787,1-1|H 2.1726 -0.0361 1.0824,1-1',
  '2-cyanato-2-keto-acetic acid|C3HNO4|20393201|3d|9|8|O -0.7368 -0.6612 8.0E-4|O 2.4587 0.7428 -0.0011|O -0.0368 1.5503 4.0E-4|O 1.7669 -1.4376 -2.0E-4|N -3.1389 0.0019 -9.0E-4|C 0.1571 0.3495 0.0010,0-1,2-2|C 1.5488 -0.243 2.0E-4,1-1,3-2,5-1|C -2.0191 -0.3026 -1.0E-4,0-1,4-3|H 2.0974 1.6552 -7.0E-4,1-1',
  '2-cyanato-3-hydroxy-propionic acid|C4H5NO4|11469097|3d|14|13|O 0.7726 -0.777 -0.3698|O -0.0692 1.8663 -0.9422|O -2.4526 0.0795 0.9284|O -1.8508 -1.168 -0.8758|N 3.1271 -0.3341 0.3193|C -0.1365 -0.0848 0.4736,0-1|C 0.1272 1.413 0.3927,1-1,5-1|C -1.5474 -0.4572 0.0718,2-1,3-2,5-1|C 2.0296 -0.5377 0.0019,0-1,4-3|H -7.0E-4 -0.4428 1.504,5-1|H -0.576 1.9577 1.0321,6-1|H 1.1372 1.6955 0.703,6-1|H 0.0875 2.8259 -0.9437,1-1|H -3.3722 -0.1642 0.6891,2-1',
  '2-cyanatoacetic acid|C3H3NO3|19099798|3d|10|9|O 0.7859 -0.5465 0.0019|O -2.4309 1.0141 0.0102|O -1.8555 -1.1895 7.0E-4|N 3.1339 0.2982 0.0040|C -0.1349 0.526 -0.0178,0-1|C -1.5399 -0.0091 -0.0020,1-1,2-2,4-1|C 2.0414 -0.0931 0.0031,0-1,3-3|H 0.0012 1.1544 0.8708,4-1|H -0.0045 1.1171 -0.9324,4-1|H -3.3576 0.6925 0.0211,1-1',
  '2-cyano-1,1-dimethyl-guanidine|C4H8N4|121135|3d|16|15|N 1.5095 0.1224 0.0164|N -0.0992 -1.564 0.3504|N -0.7867 0.6666 -0.1501|N -3.1953 -0.0012 -0.0547|C 2.5707 -0.7986 -0.3843,0-1|C 1.9285 1.5031 0.2554,0-1|C 0.1487 -0.2319 0.0647,0-1,1-1,2-2|C -2.0763 0.3037 -0.0978,2-1,3-3|H 2.2144 -1.4964 -1.1493,4-1|H 2.9183 -1.369 0.4825,4-1|H 3.4261 -0.2625 -0.8096,4-1|H 1.88 2.076 -0.6758,5-1|H 2.9541 1.5435 0.6379,5-1|H 1.2863 1.9851 1.0001,5-1|H 0.6531 -2.2103 0.5606,1-1|H -1.0414 -1.9348 0.4069,1-1',
  '2-cyano-2-hydroximino-acetamide|C3H3N3O2|6762443|3d|11|10|O -1.7666 -1.2594 -0.4303|O 1.8921 1.3731 -0.1496|N -2.2124 0.8472 0.4592|N 0.4949 1.3793 -0.1807,1-1|N 1.9152 -1.5767 0.2417|C 0.0264 0.1845 -0.0324,3-2|C -1.4232 -0.1608 -0.0269,0-2,2-1,5-1|C 1.0736 -0.7873 0.119,4-3,5-1|H -3.2196 0.7401 0.5193,2-1|H -1.8291 1.7321 0.7761,2-1|H 2.0943 2.3163 -0.2701,1-1',
  '2-cyano-2-hydroximino-acetic acid methyl ester|C4H4N2O3|6399790|3d|13|12|O 1.8136 0.6171 -0.2898|O 1.2519 -1.4851 0.5308|O -2.1292 1.5272 0.1171|N -0.7438 1.3771 0.2269,2-1|N -2.4534 -1.3954 -0.3497|C 0.9978 -0.3628 0.1416,0-1,1-2|C -0.4033 0.1404 0.0748,3-2,5-1|C 3.2056 0.2881 -0.2919,0-1|C -1.5391 -0.7065 -0.1599,4-3,6-1|H 3.3943 -0.5579 -0.9598,7-1|H 3.5428 0.0602 0.7239,7-1|H 3.76 1.1557 -0.6593,7-1|H -2.2329 2.4846 0.25,2-1',
  '2-cyano-2-hydroxy-N-methyl-acetamide|C4H6N2O2|5259916|3d|14|13|O -1.2627 -1.6744 0.3858|O 0.8918 -0.9442 -1.1254|N 1.5274 0.5267 0.5546|N -2.3372 1.4168 -0.4136|C -0.7108 -0.3846 0.5927,0-1|C 0.6412 -0.3177 -0.0977,1-2,2-1,4-1|C 2.869 0.7564 0.0732,2-1|C -1.6188 0.6209 0.0303,3-3,4-1|H -0.5994 -0.2355 1.672,4-1|H 1.245 0.9866 1.4151,2-1|H 3.1979 1.7399 0.4167,6-1|H 2.8969 0.7122 -1.0185,6-1|H 3.521 -0.0164 0.4881,6-1|H -0.697 -2.3132 0.8527,0-1',
  '2-cyano-2-hydroxy-acetic acid|C3H3NO3|19875571|3d|10|9|O 0.1356 -1.8247 -0.1695|O -1.127 1.5373 -0.3946|O -1.9359 -0.2951 0.6705|N 2.3884 0.6383 0.408|C 0.1837 -0.4512 -0.5183,0-1|C -1.0596 0.2395 0.0034,1-1,2-2,4-1|C 1.415 0.1559 4.0E-4,3-3,4-1|H 0.1583 -0.4002 -1.6117,4-1|H 0.1692 -1.893 0.8004,0-1|H -1.943 1.9763 -0.0725,1-1',
  '2-cyano-2-hydroxy-propionic acid|C4H5NO3|21271796|3d|13|12|O -0.0905 -1.6152 -0.7256|O 1.1039 1.4611 0.6789|O 1.9949 0.0524 -0.8643|N -2.3276 0.9126 -0.4707|C -0.1708 -0.4741 0.1234,0-1|C -0.2236 -0.9836 1.5607,4-1|C 1.0897 0.3445 -0.0943,1-1,2-2,4-1|C -1.376 0.3022 -0.2081,3-3,4-1|H 0.6895 -1.5334 1.8184,5-1|H -0.3377 -0.1677 2.2833,5-1|H -1.06 -1.6789 1.7012,5-1|H 0.6585 -2.1622 -0.4327,0-1|H 1.918 1.9909 0.541,1-1',
  '2-cyano-2-imino-acetamide|C3H3N3O|20318911|3d|10|9|O -1.3302 1.2679 0.6869|N -1.9641 -0.3124 -0.8994|N 0.2722 -1.6471 0.519|N 2.4963 0.6612 -0.3329|C -1.1238 0.2743 0.0095,0-2,1-1|C 0.1857 -0.4193 0.1386,2-2,4-1|C 1.4639 0.1755 -0.1217,3-3,5-1|H -1.7026 -1.1419 -1.423,1-1|H -2.8867 0.0688 -1.081,1-1|H 1.2415 -1.9792 0.5621,2-1',
  '2-cyano-2-keto-acetic acid amino ester|C3H2N2O3|9793732|3d|10|9|O -1.7242 0.5469 2.0E-4|O -0.6378 -1.5072 -5.0E-4|O 0.5468 1.7419 -2.0E-4|N -2.9529 -0.2301 5.0E-4,0-1|N 2.931 -0.6538 6.0E-4|C -0.6667 -0.2904 -2.0E-4,0-1,1-2|C 0.6079 0.522 -5.0E-4,2-2,5-1|C 1.896 -0.1293 1.0E-4,4-3,6-1|H -3.4206 0.1599 0.8174,3-1|H -3.4212 0.1602 -0.816,3-1',
  '2-cyano-2-keto-acetic acid methyl ester|C4H3NO3|20277510|3d|11|10|O -1.7283 0.4934 0|O -0.6097 -1.5331 0|O 0.5225 1.7359 0|N 2.9506 -0.6148 1.0E-4|C -0.6526 -0.3174 1.0E-4,0-1,1-2|C -2.9952 -0.1715 0,0-1|C 0.6067 0.5175 0,2-2,4-1|C 1.906 -0.11 -1.0E-4,3-3,6-1|H -3.7794 0.5903 1.0E-4,5-1|H -3.1013 -0.7849 0.9,5-1|H -3.1014 -0.7848 -0.9,5-1',
  '2-cyano-2-keto-acetic acid|C3HNO3|20277508|3d|8|7|O -2.1685 0.3342 0.0061|O -0.9566 -1.6149 0.0032|O -0.04 1.6975 0.0036|N 2.5718 -0.4644 0.0045|C -1.0509 -0.4044 -0.0078,0-1,1-2|C 0.1516 0.4903 -0.0082,2-2,4-1|C 1.4926 -0.0384 -0.0013,3-3,5-1|H -2.979 -0.2182 0.0185,0-1',
  '2-cyano-2-methoxy-acetamide|C4H6N2O2|11815841|3d|14|13|O -0.2079 1.49 -0.2345|O -0.6438 -1.2212 -1.2339|N -1.424 -1.4341 0.9186|N 2.73 -0.1438 -0.0039|C 0.1821 0.3099 0.4482,0-1|C -0.6578 -0.8451 -0.0641,1-2,2-1,4-1|C -1.583 1.7875 -0.025,0-1|C 1.6044 0.0567 0.1946,3-3,4-1|H 0.038 0.4569 1.5254,4-1|H -1.7669 2.7976 -0.4029,6-1|H -1.8361 1.7726 1.04,6-1|H -2.2292 1.1054 -0.5849,6-1|H -2.0277 -2.2208 0.7041,2-1|H -1.4241 -1.113 1.8813,2-1',
  '2-cyano-2-nitro-acetamide|C3H3N3O3|12309922|3d|12|11|O -0.4185 -1.8133 -0.8898|O -0.7313 2.1966 0.5651|O -0.1244 1.2998 -1.3536|N -0.2818 1.267 -0.1232,1-1,2-2|N -1.9931 -1.1466 0.6434|N 2.6598 -0.5005 0.1934|C 0.1184 0.0291 0.5787,3-1|C -0.7649 -1.0668 0.0241,0-2,4-1,6-1|C 1.5359 -0.2653 0.3619,5-3,6-1|H -0.0806 0.1701 1.6471,6-1|H -2.6748 -1.8428 0.3606,4-1|H -2.2666 -0.5207 1.3942,4-1',
  '2-cyano-2-nitro-acetic acid|C3H2N2O4|21782898|3d|11|10|O -2.1093 -0.7801 0.6588|O -0.7658 -1.7632 -0.8869|O -0.4055 2.2689 0.5682|O 0.1422 1.3311 -1.3488|N -0.0701 1.2974 -0.1268,2-1,3-2|N 2.5513 -0.9035 0.2099|C 0.1125 -8.0E-4 0.5572,4-1|C -0.9271 -0.9443 0.0068,0-1,1-2,6-1|C 1.4718 -0.5056 0.3616,5-3,6-1|H -0.052 0.1519 1.6302,6-1|H -2.1246 -0.0877 1.3535,0-1',
  '2-cyano-2-nitroso-acetamide|C3H3N3O2|385985|3d|11|10|O -1.3731 -0.8576 -1.148|O 0.6535 2.3742 0.0846|N -2.1307 -0.24 0.9296|N 0.5025 1.3161 -0.5312,1-2|N 2.0821 -1.6059 0.1047|C 0.1839 0.1848 0.3807,3-1|C -1.1622 -0.3597 -0.0435,0-2,2-1,5-1|C 1.2439 -0.8119 0.2231,4-3,5-1|H 0.1569 0.5514 1.4127,5-1|H -1.9481 0.174 1.838,2-1|H -3.0763 -0.5687 0.764,2-1',
  '2-cyano-2-nitroso-acetic acid|C3H2N2O3|18413215|3d|10|9|O -2.1408 0.4623 -0.1946|O -0.5559 2.0144 0.2981|O -0.5061 -2.3806 -0.0818|N -0.1735 -1.3661 0.5372,2-2|N 2.6135 0.4629 0.0138|C 0.1112 -0.2278 -0.3745,3-1|C -0.8553 0.879 -0.0444,0-1,1-2,5-1|C 1.5068 0.1558 -0.1537,4-3,5-1|H -0.04 -0.5283 -1.4171,5-1|H -2.782 1.1761 0.0091,0-1',
  '2-cyano-2-ureido-acetamide|C4H6N4O2|283848|3d|16|15|O -0.8075 1.431 1.3691|O 2.1902 0.5119 -1.122|N 0.7024 -0.5745 0.2992|N -1.6392 1.8911 -0.7222|N 2.9689 -0.6504 0.6981|N -2.3508 -2.066 -0.0276|C -0.5156 -0.2205 -0.3799,2-1|C -0.9747 1.1057 0.1955,0-2,3-1,6-1|C 1.9656 -0.1776 -0.1288,1-2,2-1,4-1|C -1.5393 -1.2508 -0.1815,5-3,6-1|H -0.298 -0.1021 -1.4475,6-1|H 0.641 -1.0961 1.1692,2-1|H -1.7861 1.6013 -1.6838,3-1|H -2.0081 2.7991 -0.4599,3-1|H 2.7645 -1.2193 1.5127,4-1|H 3.9442 -0.442 0.5125,4-1',
  '2-cyano-3-hydroxy-acrylamide|C4H4N2O2|3286231|3d|12|11|O -2.0405 1.622 1.0E-4|O 2.0588 1.1017 -1.0E-4|N 1.9156 -1.1799 2.0E-4|N -1.558 -2.0313 0|C -0.1305 0.1248 -3.0E-4|C 1.3699 0.0837 -1.0E-4,1-2,2-1,4-1|C -0.6979 1.3424 2.0E-4,0-1,4-2|C -0.9174 -1.0634 -1.0E-4,3-3,4-1|H -0.134 2.2682 4.0E-4,6-1|H 2.923 -1.3028 4.0E-4,2-1|H 1.3663 -2.0329 3.0E-4,2-1|H -2.1318 2.5909 3.0E-4,0-1',
  '2-cyano-3-hydroxy-propionic acid|C4H5NO3|11159313|3d|13|12|O 0.1662 -1.8222 -0.991|O -2.2444 0.1732 0.4332|O -0.8921 1.4856 -0.8292|N 2.4394 0.8618 -0.0378|C 0.1088 -0.1184 0.7108|C 0.0347 -1.6156 0.4112,0-1,4-1|C -1.0265 0.6067 0.0125,1-1,2-2,4-1|C 1.414 0.4289 0.2904,3-3,4-1|H -0.0080 0.05 1.7881,4-1|H -0.9199 -2.0439 0.7336,5-1|H 0.845 -2.155 0.9141,5-1|H 0.1193 -2.7814 -1.1431,0-1|H -2.9761 0.6454 -0.0184,1-1',
  '2-cyano-3-imino-acrylamide|C4H3N3O|10844351|3d|11|10|O -2.2007 -0.2314 0.0015|N -1.2431 1.8509 -9.0E-4|N 0.4462 -2.5677 2.0E-4|N 2.3335 1.3104 0.0014|C -1.1959 0.4765 1.0E-4,0-2,1-1|C 0.1759 -0.108 -0.0013,4-1|C 0.3194 -1.4019 -5.0E-4,2-2,5-2|C 1.3647 0.6712 -4.0E-4,3-3,5-1|H -0.4186 2.4422 -0.0023,1-1|H -2.1356 2.334 -2.0E-4,1-1|H 1.4357 -2.8396 0.0014,2-1',
  '2-cyano-3-keto-propionamide|C4H4N2O2|21639533|3d|12|11|O 1.0017 -0.7696 1.2895|O 0.9264 2.0789 0.2925|N 1.588 -1.488 -0.8119|N -2.6031 -0.5596 0.2495|C -0.2086 0.1283 -0.6017|C 0.8395 -0.742 0.0708,0-2,2-1,4-1|C 0.0032 1.6079 -0.3646,1-2,4-1|C -1.5472 -0.2559 -0.1243,3-3,4-1|H -0.1654 -0.0125 -1.6884,4-1|H -0.727 2.2764 -0.8549,6-1|H 1.4458 -1.4562 -1.8162,2-1|H 2.3199 -2.1066 -0.4783,2-1',
  '2-cyano-3-keto-propionic acid|C4H3NO3|21438177|3d|11|10|O -1.9306 -0.9109 0.4166|O -0.1496 -1.8744 -0.6031|O -1.3317 1.7622 -0.6073|N 2.6809 0.0287 -0.1391|C 0.1556 0.2378 0.5724|C -0.621 -0.9544 0.0517,0-1,1-2,4-1|C -0.3706 1.5897 0.1355,2-2,4-1|C 1.5671 0.1213 0.1733,3-3,4-1|H 0.0957 0.2049 1.667,4-1|H 0.1623 2.4604 0.5582,6-1|H -2.4274 -1.6897 0.0865,0-1',
  '2-cyano-N\'-methyl-acetohydrazide|C4H7N3O|14114931|3d|15|14|O -0.1238 1.3086 0.0735|N 1.2631 -0.5407 0.3138|N 2.4152 0.2256 0.3791,1-1|N -3.4323 0.2392 -0.2534|C 0.0402 0.0939 0.16,0-2,1-1|C -1.0962 -0.9073 0.1069,4-1|C 3.3333 -0.1541 -0.6861,2-1|C -2.3995 -0.2652 -0.0938,3-3,5-1|H 1.3475 -1.5491 0.4009,1-1|H -1.101 -1.4739 1.045,5-1|H -0.9003 -1.6121 -0.7092,5-1|H 2.8478 0.0325 1.2817,2-1|H 4.2428 0.4507 -0.6175,6-1|H 2.8898 0.0247 -1.6714,6-1|H 3.6219 -1.2082 -0.6126,6-1',
  '2-cyano-N-(diaminomethylene)acetamide|C4H6N4O|350109|3d|15|14|O -0.6496 1.4644 0.6266|N 1.0608 0.5535 -0.6452|N 3.2905 -0.3089 -0.3595|N 1.656 -0.8009 1.1537|N -3.5518 -0.4073 0.2295|C -1.0904 -0.5119 -0.6831|C -0.2201 0.6037 -0.138,0-2,1-1,5-1|C 1.969 -0.1411 -0.0112,1-2,2-1,3-1|C -2.4644 -0.4515 -0.1728,4-3,5-1|H -0.6447 -1.4762 -0.4181,5-1|H -1.102 -0.4315 -1.7759,5-1|H 3.9201 -0.8698 0.2039,2-1|H 3.6706 0.1233 -1.1945,2-1|H 0.7326 -0.7769 1.5709,3-1|H 2.3584 -1.3411 1.6478,3-1',
  '2-cyano-N-methoxy-acetamide|C4H6N2O2|19362278|3d|14|13|O 2.3512 0.4133 -0.0051|O -0.1837 1.3298 0.0135|N 1.2595 -0.4743 0.0022,0-1|N -3.4802 0.1781 -0.0245|C -1.091 -0.9135 0.0213|C 0.018 0.118 0.0143,1-2,2-1,4-1|C 3.5501 -0.3495 -0.0173,0-1|C -2.4239 -0.3019 -0.0044,3-3,4-1|H -0.982 -1.5313 0.9199,4-1|H -0.9647 -1.5655 -0.8505,4-1|H 1.4434 -1.4719 0.0011,2-1|H 4.3971 0.342 -0.0234,6-1|H 3.6017 -0.9702 -0.9177,6-1|H 3.6176 -0.9739 0.8795,6-1',
  '2-cyano-N-methyl-N-nitro-acetamide|C4H5N3O3|12274453|3d|15|14|O 0.6177 1.3483 -0.0083|O -2.0101 1.5586 0.0015|O -3.174 -0.322 0.0064|N -0.885 -0.4464 -0.0012|N -2.1259 0.331 0.0030,1-1,2-2,3-1|N 3.8937 0.3319 0.0121|C 0.3894 0.1363 -0.0064,0-2,3-1|C -1.1088 -1.8949 9.0E-4,3-1|C 1.5462 -0.8535 -0.0096,6-1|C 2.8569 -0.1891 0.0017,5-3,8-1|H -0.1965 -2.4892 -0.0134,7-1|H -1.687 -2.1685 -0.8883,7-1|H -1.6623 -2.1686 0.9056,7-1|H 1.4793 -1.475 -0.9092,8-1|H 1.4741 -1.4881 0.8804,8-1',
  '2-cyano-N-methyl-acetamide|C4H6N2O|80622|3d|13|12|O 0.3592 -1.2867 -0.0157|N 1.7287 0.5895 0.0048|N -2.987 -0.286 0.0196|C 0.5061 -0.0672 -0.0113,0-2,1-1|C -0.6498 0.913 -0.0185,3-1|C 2.9964 -0.1042 0.0183,1-1|C -1.9536 0.2414 0.0027,2-3,4-1|H -0.5675 1.5372 -0.9155,4-1|H -0.5558 1.5677 0.8554,4-1|H 1.7476 1.6049 -0.0185,1-1|H 3.6616 0.4098 0.7162,5-1|H 3.4201 -0.0602 -0.988,5-1|H 2.8717 -1.1466 0.3209,5-1',
  '2-cyano-N-methyl-acetohydrazide|C4H7N3O|2777365|3d|15|14|O -0.0948 -1.4818 0.0079|N 1.5612 0.1284 -0.0019|N 1.9004 1.4796 -0.0037,1-1|N -3.2685 -0.1206 -0.0123|C 0.2339 -0.2928 0.0061,0-2,1-1|C -0.812 0.816 0.0137,4-1|C 2.6633 -0.8192 -0.0085,1-1|C -2.1835 0.2905 -0.0013,3-3,5-1|H -0.6678 1.428 0.911,5-1|H -0.6596 1.4504 -0.8665,5-1|H 3.2676 -0.6573 -0.9064,6-1|H 2.3029 -1.8512 -0.0065,6-1|H 3.2782 -0.6575 0.8822,6-1|H 2.4919 1.6452 0.8096,2-1|H 2.4821 1.6455 -0.8239,2-1',
  '2-cyanoacetamide|C3H4N2O|7898|3d|10|9|O 0.8366 1.3223 -0.0076|N 2.2388 -0.4988 0.0167|N -2.4956 0.238 0.0123|C -0.1294 -0.9029 -0.0173|C 0.9989 0.1052 -0.0035,0-2,1-1,3-1|C -1.4494 -0.2638 -6.0E-4,2-3,3-1|H -0.0268 -1.5234 -0.9148,3-1|H -0.0218 -1.5566 0.8557,3-1|H 2.3512 -1.5076 0.0196,1-1|H 3.0887 0.0552 0.0283,1-1',
  '2-cyanoacetamidine|C3H5N3|22056424|3d|11|10|N 1.5009 1.2159 -0.2532|N 1.5442 -1.1332 -0.3578|N -2.3991 0.0368 -0.5225|C -0.2224 -0.0792 0.9439|C 1.0132 -0.0255 0.0658,0-1,1-2,3-1|C -1.4367 -0.0148 0.1238,2-3,3-1|H -0.2102 -1.0011 1.5351,3-1|H -0.1969 0.7592 1.6487,3-1|H 1.0624 2.0672 0.0818,0-1|H 2.32 1.3192 -0.8425,0-1|H 1.0183 -1.9421 -0.0107,1-1',
  '2-cyanoacetic acid amino ester|C3H4N2O2|21691375|3d|11|10|O 1.7032 -0.6867 -0.0096|O 0.405 1.2347 0.0168|N 2.824 0.2399 -0.016,0-1|N -2.9201 0.3515 -0.0194|C -0.6342 -0.938 0.0183|C 0.5311 0.016 0.0116,0-1,1-2,4-1|C -1.909 -0.2174 -0.0017,3-3,4-1|H -0.5706 -1.5565 0.9196,4-1|H -0.5607 -1.5828 -0.8635,4-1|H 3.3482 -0.0956 0.7907,2-1|H 3.3264 -0.0805 -0.8425,2-1',
  '2-cyanoacetic acid methyl ester|C4H5NO2|7747|3d|12|11|O -1.6923 -0.6456 0.0036|O -0.421 1.279 -0.0095|N 2.9591 0.3073 0.0112|C 0.6321 -0.9134 -0.0112|C -0.5213 0.0595 -0.0062,0-1,1-2,3-1|C -2.8869 0.1427 0.0105,0-1|C 1.9304 -0.2295 0.0016,2-3,3-1|H 0.554 -1.5358 -0.9089,3-1|H 0.5476 -1.5535 0.8735,3-1|H -3.7429 -0.5373 0.018,5-1|H -2.9375 0.7612 -0.8907,5-1|H -2.9247 0.765 0.9096,5-1',
  '2-cyanoacetic acid|C3H3NO2|9740|3d|9|8|O 2.1936 -0.5234 -0.0111|O 0.8706 1.3277 0.0048|N -2.4899 0.2427 -0.0080|C -0.1232 -0.899 0.0115|C 0.9927 0.1116 0.0024,0-1,1-2,3-1|C -1.4438 -0.2596 5.0E-4,2-3,3-1|H -0.0215 -1.5169 0.9098,3-1|H -0.0183 -1.5372 -0.8723,3-1|H 2.9421 0.1106 -0.0181,0-1',
  '2-cyanoacetimidic acid methyl ester|C4H6N2O|12436301|3d|13|12|O 1.2904 -0.5424 -0.5906|N 1.0174 1.364 0.7434|N -2.5707 -0.7153 0.5248|C -0.7569 0.6415 -0.8034|C 0.5832 0.5263 -0.1389,0-1,1-2,3-1|C 2.2049 -1.1581 0.3261,0-1|C -1.7682 -0.1162 -0.0615,2-3,3-1|H -1.0331 1.7005 -0.8519,3-1|H -0.6812 0.2809 -1.8348,3-1|H 2.3421 -2.1977 0.0163,5-1|H 1.8129 -1.1522 1.3482,5-1|H 3.1709 -0.6481 0.2761,5-1|H 1.9638 1.1199 1.0457,1-1',
  '2-cyanoacetohydrazide|C3H5N3O|8820|3d|12|11|O -0.38 1.2779 0.0154|N -1.7382 -0.6073 -0.0035|N -2.9048 0.1293 -0.02,1-1|N 2.9686 0.2967 -0.0187|C 0.6387 -0.9167 0.0167|C -0.5226 0.0573 0.0135,0-2,1-1,4-1|C 1.9384 -0.2372 -0.0034,3-3,4-1|H 0.5604 -1.5442 0.9117,4-1|H 0.5475 -1.5692 -0.8591,4-1|H -1.8091 -1.62 -0.0062,1-1|H -3.4296 -0.1665 -0.8421,2-1|H -3.4534 -0.1678 0.7858,2-1',
  '2-cyanoacetyl chloride|C3H2ClNO|11051594|3d|8|7|Cl 2.5347 0.5284 -0.012|O 0.7027 -1.3848 0.0051|N -2.5554 -0.1482 -0.0104|C -0.1377 0.8817 0.014|C 0.9426 -0.1813 0.0030,0-1,1-2,3-1|C -1.4869 0.3043 3.0E-4,2-3,3-1|H -0.0115 1.4957 0.9123,3-1|H -0.0064 1.5213 -0.8656,3-1',
  '2-cyanoacrylamide|C4H4N2O|13587089|3d|11|10|O 2.2079 -0.216 -1.0E-4|N 0.8983 1.6593 0|N -2.5187 0.557 0|C -0.1674 -0.5174 1.0E-4|C 1.0907 0.2964 1.0E-4,0-2,1-1,3-1|C -0.0472 -1.8532 0,3-2|C -1.4636 0.0739 0,2-3,3-1|H -0.0153 2.1004 0,1-1|H 1.694 2.2892 -1.0E-4,1-1|H 0.9159 -2.3534 0,5-1|H -0.9219 -2.4978 -2.0E-4,5-1',
  '2-cyanoacrylic acid|C4H3NO2|27488|3d|10|9|O 0.7737 1.6234 5.0E-4|O 2.2313 -0.1207 -3.0E-4|N -2.5063 0.5232 -3.0E-4|C -0.1438 -0.5255 1.0E-4|C 1.0866 0.3054 -4.0E-4,0-1,1-2,3-1|C 0.0044 -1.8575 3.0E-4,3-2|C -1.4458 0.0517 0,2-3,3-1|H 0.9792 -2.3345 3.0E-4,5-1|H -0.8563 -2.5205 6.0E-4,5-1|H 1.5741 2.1906 8.0E-4,0-1',
  '2-cyanoethylcarbamic acid|C4H6N2O2|18995690|3d|14|13|O 2.3455 -1.3503 -0.038|O 2.1967 0.7793 0.7222|N 0.5684 -0.1211 -0.6794|N -2.9327 -1.0775 0.1703|C -0.2999 1.0223 -0.7748,2-1|C -1.3694 1.0335 0.3107,4-1|C 1.7341 -0.1397 0.0577,0-1,1-2,2-1|C -2.2427 -0.1466 0.2314,3-3,5-1|H -0.7582 0.9959 -1.7698,4-1|H 0.3042 1.9337 -0.705,4-1|H -0.8972 1.0677 1.2997,5-1|H -1.974 1.942 0.2112,5-1|H 0.3084 -0.9655 -1.1805,2-1|H 3.1774 -1.3812 0.4811,0-1',
  '2-cyanoethylidenecyanamide|C4H3N3|21427158|3d|10|9|N -1.0681 0.4646 -0.4552|N 3.0906 -0.9037 -0.0885|N -3.2256 -0.6337 0.1732|C 1.2449 0.9533 0.1061|C -0.093 0.3293 0.3812,0-2,3-1|C 2.2737 -0.084 -0.0023,1-3,3-1|C -2.2225 -0.1258 -0.1145,0-1,2-3|H 1.4753 1.6273 0.9373,3-1|H 1.1965 1.5465 -0.8125,3-1|H -0.1997 -0.2352 1.327,4-1',
  '2-cyanoethylurea|C4H7N3O|96033|3d|15|14|O 2.1717 0.8056 0.7153|N 0.5624 -0.122 -0.6858|N 2.3901 -1.3565 -0.0249|N -2.9361 -1.0841 0.1679|C -0.3068 1.0213 -0.7743,1-1|C -1.3738 1.0273 0.3138,4-1|C 1.7392 -0.1385 0.0564,0-2,1-1,2-1|C -2.2466 -0.153 0.2314,3-3,5-1|H -0.7678 0.9979 -1.7681,4-1|H 0.2961 1.9333 -0.7034,4-1|H -0.8994 1.0575 1.3018,5-1|H -1.9792 1.9357 0.2194,5-1|H 0.3001 -0.9643 -1.1887,1-1|H 2.0175 -2.1241 -0.5735,2-1|H 3.2635 -1.519 0.4648,2-1',
  '2-cyanoguanidine|C2H4N4|10005|3d|10|9|N 2.2354 0.4196 0|N 0.7665 -1.3281 0|N -0.138 0.8196 0|N -2.4169 -0.2122 -1.0E-4|C 0.9105 0.0393 0,0-1,1-1,2-2|C -1.3575 0.2618 1.0E-4,2-1,3-3|H 2.4985 1.3991 -2.0E-4,0-1|H 2.9833 -0.2653 -2.0E-4,0-1|H 1.5812 -1.9329 -5.0E-4,1-1|H -0.1344 -1.7927 -1.0E-4,1-1',
  '2-cyanoiminoacetic acid methyl ester|C4H4N2O2|23331491|3d|12|11|O -1.8132 0.8417 0.0557|O -1.4499 -1.4546 0.0403|N 1.2158 -0.2851 -0.4304|N 3.5648 0.3807 0.112|C -1.0999 -0.2962 0.1438,0-1,1-2|C -3.209 0.6624 -0.2012,0-1|C 0.3181 0.0775 0.4157,2-2,4-1|C 2.4734 0.0735 -0.1359,2-1,3-3|H -3.6759 1.6497 -0.25,5-1|H -3.6739 0.0938 0.61,5-1|H -3.3561 0.1564 -1.1603,5-1|H 0.4967 0.6464 1.3448,6-1',
  '2-cyanoiminoacetic acid|C3H2N2O2|23616468|3d|9|8|O -2.1735 1.1484 0.145|O -2.0526 -1.1383 -0.0615|N 0.7501 -0.3082 0.4106|N 3.1412 0.1567 -0.1569|C -0.127 0.2237 -0.3646,2-2|C -1.5685 -0.0261 -0.0755,0-1,1-2,4-1|C 2.0302 -0.0562 0.1029,2-1,3-3|H 0.0851 0.8568 -1.2437,4-1|H -3.1292 1.0437 0.3395,0-1',
  '2-cyanomalonic acid|C4H3NO4|22155597|3d|12|11|O -2.3059 -0.6579 0.3725|O 1.8222 -1.3677 0.4706|O -0.7616 -1.7983 -0.8311|O 2.1298 0.6802 -0.4484|N -0.7541 2.5525 -0.2163|C -0.049 0.1196 0.5037|C -1.0375 -0.8842 -0.0657,0-1,2-2,5-1|C 1.3996 -0.124 0.115,1-1,3-2,5-1|C -0.4433 1.4799 0.0996,4-3,5-1|H -0.0895 0.0411 1.5975,5-1|H -2.9411 -1.3071 0.0018,0-1|H 2.758 -1.5207 0.2192,1-1',
  '2-cyanopropionamide|C4H6N2O|231827|3d|13|12|O -0.9463 -1.2572 0.8037|N -2.1788 -0.0012 -0.6711|N 2.4411 -0.6858 -0.1605|C 0.1446 0.5914 -0.3342|C 0.1327 1.8035 0.593,3-1|C -1.0215 -0.3269 0.0042,0-2,1-1,3-1|C 1.4284 -0.1239 -0.2351,2-3,3-1|H 0.0277 0.9407 -1.368,3-1|H 0.9528 2.4901 0.3553,4-1|H -0.8089 2.3564 0.5042,4-1|H 0.2403 1.5048 1.6425,4-1|H -2.2308 0.7768 -1.3207,1-1|H -3.0303 -0.5353 -0.5323,1-1',
  '2-cyanopropionic acid|C4H5NO2|352855|3d|12|11|O 2.2046 -0.1538 0.2778|O 0.8497 1.5404 -0.3997|N -2.4837 0.544 0.0058|C -0.1222 -0.563 0.3773|C 0.0034 -1.8303 -0.4617,3-1|C 0.9909 0.4053 0.0322,0-1,1-2,3-1|C -1.4427 0.0575 0.1682,2-3,3-1|H -0.0226 -0.8119 1.4409,3-1|H -0.0265 -1.6038 -1.5342,4-1|H 0.9464 -2.3505 -0.2621,4-1|H -0.8132 -2.5286 -0.2455,4-1|H 2.9396 0.4598 0.064,0-1',
  '2-diazenyl-3-keto-butyramide|C4H7N3O2|18000396|3d|16|15|O -2.1025 -0.7173 0.5754|O 1.0692 1.0293 1.3861|N 0.3669 -1.5094 0.2075|N 1.8182 1.3783 -0.7574|N 1.2174 -2.1309 -0.4555,2-2|C 0.041 -0.2219 -0.4066,2-1|C -1.4145 0.0572 -0.0896,0-2,5-1|C 1.0075 0.7836 0.1833,1-2,3-1,5-1|C -2.0032 1.331 -0.6432,6-1|H 0.1262 -0.2723 -1.4999,5-1|H -1.8702 1.3552 -1.7277,8-1|H -3.0734 1.3681 -0.4211,8-1|H -1.5171 2.1944 -0.1833,8-1|H 1.7594 1.1626 -1.7474,3-1|H 2.5116 2.067 -0.4847,3-1|H 1.4446 -3.0331 -0.0231,4-1',
  '2-diazenylacetaldehyde|C2H4N2O|21113572|3d|9|8|O 1.7804 -0.697 0.0014|N -0.8975 -0.4056 -0.0073|N -2.1214 -0.1692 0.0060,1-2|C -0.109 0.8211 -0.0026,1-1|C 1.3476 0.4507 0.0026,0-2,3-1|H -0.3107 1.4194 0.8922,3-1|H -0.3045 1.4209 -0.8976,3-1|H 2.0444 1.3067 0.0071,4-1|H -2.6706 -1.036 0.0027,2-1',
  '2-diazenylacetamide|C2H5N3O|21113764|3d|11|10|O 1.1324 -1.2754 0.0020|N 2.0725 0.8227 -0.0015|N -1.382 -0.3402 -0.0041|N -2.5116 0.1851 0.0011,2-2|C -0.3198 0.6617 0.0034,2-1|C 1.0084 -0.0539 -9.0E-4,0-2,1-1,4-1|H -0.3809 1.2868 0.902,4-1|H -0.3806 1.2992 -0.8864,4-1|H 1.9463 1.8299 -0.0022,1-1|H 3.0285 0.4828 -0.0025,1-1|H -3.2544 -0.5226 -0.0042,3-1',
  '2-diazenylacetamidine|C2H6N4|21113573|3d|12|11|N -1.5956 -1.1923 0.144|N 1.3089 -0.013 0.4287|N -1.5659 1.1676 0.1727|N 2.4927 -0.0176 0.0404,1-2|C 0.373 0.0309 -0.691,1-1|C -1.013 0.0245 -0.0948,0-1,2-2,4-1|H 0.4953 -0.8457 -1.3378,4-1|H 0.52 0.9336 -1.2949,4-1|H -1.1236 -2.0645 -0.0699,0-1|H -2.523 -1.2566 0.5498,0-1|H -0.9444 1.9435 -0.0775,2-1|H 3.1465 -0.0486 0.8306,3-1',
  '2-diazenylacetic acid ethyl ester|C4H8N2O2|15212472|3d|16|15|O -1.149 0.4464 -0.0036|O 0.064 -1.5158 -7.0E-4|N 2.3946 -0.168 0.0022|N 3.4186 0.541 0.0109,2-2|C -2.3672 -0.305 0.0046,0-1|C -3.5384 0.6542 0.0056,4-1|C 1.1781 0.6412 -0.0136,2-1|C -6.0E-4 -0.2939 -0.0054,0-1,1-2,6-1|H -2.41 -0.9407 -0.8869,4-1|H -2.4026 -0.9333 0.9015,4-1|H -4.4881 0.112 0.0117,5-1|H -3.4993 1.3092 0.8822,5-1|H -3.5067 1.3019 -0.8768,5-1|H 1.1293 1.2768 0.8774,6-1|H 1.1363 1.2521 -0.922,6-1|H 4.2705 -0.0307 0.0221,3-1',
  '2-diazenylacetic acid|C2H4N2O2|21219424|3d|10|9|O 2.0198 0.8439 0.0073|O 1.1724 -1.2679 -4.0E-4|N -1.3747 -0.3491 -6.0E-4|N -2.5057 0.1725 0.0073,2-2|C -0.316 0.658 -0.0126,2-1|C 1.0042 -0.0575 -9.0E-4,0-1,1-2,4-1|H -0.3804 1.292 0.8785,4-1|H -0.3777 1.2679 -0.9205,4-1|H 2.8975 0.4059 0.0142,0-1|H -3.2462 -0.5375 0.0157,3-1',
  '2-diazenylacetonitrile|C2H3N3|23636928|2d|8|7|N 3.403 0|N 2.5369 0.5,0-2|N 6.001 -0.5|C 4.269 0.5,0-1|C 5.135 0,2-3,3-1|H 4.6675 0.9749,3-1|H 3.8705 0.9749,3-1|H 2.0 0.19,1-1',
  '2-diazenylethylideneamine|C2H5N3|19967642|3d|10|9|N -1.1093 0.4231 0.1212|N 2.1993 0.1332 -0.3917|N -2.2237 -0.0223 -0.2156,0-2|C -0.0741 -0.6021 0.0553,0-1|C 1.2078 0.0682 0.4309,1-2,3-1|H 0.0045 -1.0297 -0.9501,3-1|H -0.2685 -1.3986 0.7812,3-1|H 1.2898 0.5024 1.4411,4-1|H 2.9806 0.6255 0.0556,1-1|H -2.9476 0.7033 -0.1673,2-1',
  '2-diazenylsuccinic acid|C4H6N2O4|23615392|3d|16|15|O -1.8868 -1.7912 -0.3707|O 2.382 -1.265 -0.7555|O -2.7762 0.1156 0.479|O 2.7034 0.5629 0.5569|N -0.4989 1.5066 0.1865|N -0.2595 2.2455 -0.7841,4-2|C -0.4363 0.0897 -0.191,4-1|C 0.5955 -0.6129 0.6829,6-1|C -1.8182 -0.4903 0.0175,0-1,2-2,6-1|C 1.995 -0.3609 0.1785,1-1,3-2,7-1|H -0.1949 -0.0305 -1.2569,6-1|H 0.5417 -0.2763 1.7257,7-1|H 0.4418 -1.6983 0.7129,7-1|H -2.7827 -2.1664 -0.2339,0-1|H 3.2902 -1.0886 -1.0818,1-1|H -0.3025 3.2364 -0.5218,5-1',
  '2-diazo-1,1-dimethoxy-ethane|C4H8N2O2|10997007|3d|16|15|O -1.0498 1.2312 -0.1197|O -1.3042 -1.1122 -0.294|N 1.9022 -0.4188 -0.0809|N 2.8971 -0.6304 0.4347,2-2|C -0.4818 -0.0392 0.1664,0-1,1-1|C 0.7502 -0.1742 -0.6743,2-2,4-1|C -0.1657 2.3047 0.1757,0-1|C -2.5482 -1.1612 0.3922,1-1|H -0.2641 -0.1512 1.2352,4-1|H 0.6879 -0.0788 -1.7684,5-1|H -0.7399 3.2347 0.1303,6-1|H 0.6362 2.3747 -0.5649,6-1|H 0.2491 2.2078 1.1842,6-1|H -3.104 -2.0311 0.0317,7-1|H -3.1399 -0.2641 0.1872,7-1|H -2.3891 -1.2712 1.4692,7-1',
  '2-diazoacetonitrile|C2HN3|10877047|3d|6|5|N -1.1788 0.0974 1.0E-4|N -2.143 -0.5122 0,0-2|N 2.1982 -0.4746 1.0E-4|C -0.0624 0.7966 0,0-2|C 1.186 0.0928 -1.0E-4,2-3,3-1|H -0.0711 1.895 -3.0E-4,3-1',
  '2-diazobutane|C4H8N2|12546270|3d|14|13|N 1.1324 -0.2641 0.0122|N 2.1023 -0.8517 -0.1094,0-2|C -1.2138 -0.2952 0.654|C 0.0088 0.4156 0.1533,0-2,2-1|C -2.0167 -0.8687 -0.4988,2-1|C -0.013 1.864 -0.2113,3-1|H -0.9105 -1.1042 1.328,2-1|H -1.8224 0.4084 1.2312,2-1|H -1.4204 -1.5815 -1.0782,4-1|H -2.3447 -0.0781 -1.1816,4-1|H -2.9041 -1.3882 -0.1247,4-1|H 0.9694 2.2001 -0.5537,5-1|H -0.7435 2.0258 -1.0083,5-1|H -0.3064 2.451 0.6632,5-1',
  '2-diazomalononitrile|C3N4|12140082|3d|7|6|N 0.0024 -1.3288 -1.0E-4|N 0.0050 -2.4699 0,0-2|N -2.2829 1.2255 0|N 2.2783 1.2332 -1.0E-4|C -1.0E-4 -0.0099 -1.0E-4,0-2|C -1.2624 0.6729 0,2-3,4-1|C 1.2598 0.6771 1.0E-4,3-3,4-1',
  '2-diazonio-1-[[2-(hydroxyamino)-2-keto-ethyl]amino]ethenolate|C4H6N4O3|3589291|3d|17|16|O -2.5701 1.2306 0.0041|O 1.8784 1.7095 0.0039|O -4.5857 -0.5712 0.0186|N 0.0387 0.5854 -0.0075|N -3.2451 -0.9785 -0.0029,2-1|N 3.5505 -0.6788 0.0040|N 4.629 -0.7049 0.0083,5-3|C -0.8997 -0.5114 -0.0165,3-1|C -2.3111 0.0295 -0.0083,0-2,4-1,7-1|C 1.4251 0.5327 -0.0013,1-1,3-1|C 2.09 -0.6428 -0.0023,5-1,9-2|H -0.7627 -1.1401 0.8704,7-1|H -0.7664 -1.1225 -0.9162,7-1|H -0.3399 1.5287 -0.0077,3-1|H -3.0609 -1.9682 0.1141,4-1|H 1.5733 -1.5965 -0.0077,10-1|H -4.7908 -0.6049 -0.9311,2-1',
  '2-diazonio-1-ethoxy-ethenolate|C4H6N2O2|12192|3d|14|13|O -1.2186 -0.4618 0.0046|O 0.2127 1.4576 -0.0013|N 2.4389 -0.3322 -0.0010|N 3.4786 -0.0458 -0.0022,2-3|C -2.369 0.3821 0.0041,0-1|C -3.6132 -0.4803 -0.0066,4-1|C 0.0407 0.2003 7.0E-4,0-1,1-1|C 1.0299 -0.72 0.0017,2-1,6-2|H -2.3764 1.0091 0.9034,4-1|H -2.37 1.0188 -0.8886,4-1|H -4.5167 0.1359 -0.0072,5-1|H -3.6262 -1.1275 -0.8899,5-1|H -3.6343 -1.1375 0.8691,5-1|H 0.8092 -1.7836 0.0043,7-1',
  '2-diazopropane-1,3-diol|C3H6N2O2|19980774|3d|13|12|O -1.4554 -1.7546 -0.3863|O -1.3737 1.7992 0.4035|N 1.4201 -0.0203 -0.0035|N 2.5607 -0.0305 0.0052,2-2|C 0.0998 -0.0081 -0.0138,2-2|C -0.6406 -1.156 0.6009,0-1,4-1|C -0.6109 1.1703 -0.6059,1-1,4-1|H 0.055 -1.9034 0.9938,5-1|H -1.2716 -0.7845 1.4133,5-1|H 0.103 1.8896 -1.018,6-1|H -1.2787 0.8257 -1.4007,6-1|H -1.9642 -2.4591 0.0498,0-1|H -1.8661 2.524 -0.0182,1-1',
  '2-diazopropane|C3H6N2|137678|3d|11|10|N 0.8558 -1.0E-4 2.0E-4|N 1.9964 0 -3.0E-4,0-2|C -0.464 0 8.0E-4,0-2|C -1.1942 -1.3014 -3.0E-4,2-1|C -1.194 1.3015 -3.0E-4,2-1|H -1.8253 -1.3596 -0.8913,3-1|H -1.8288 -1.3592 0.8882,3-1|H -0.4989 -2.1452 0.0013,3-1|H -1.8285 1.3595 0.8882,4-1|H -1.8252 1.3598 -0.8913,4-1|H -0.4985 2.1452 0.0012,4-1',
  '2-diazosuccinonitrile|C4H2N4|21526939|3d|10|9|N -0.9844 1.2115 -0.0446|N 2.8667 -0.1469 -0.6785|N -1.4509 2.2108 -0.3368,0-2|N -1.6991 -2.1396 -0.2896|C 0.8667 0.0325 1.016|C -0.4431 0.0571 0.2944,0-2,4-1|C 1.9825 -0.068 0.0689,1-3,4-1|C -1.1385 -1.1575 -0.0296,3-3,5-1|H 0.9678 0.9485 1.6091,4-1|H 0.8795 -0.8128 1.7124,4-1',
  '2-dimethylphosphinoacetic acid|C4H9O2P|20668812|3d|16|15|P -1.3541 -0.1215 -0.5708|O 2.4824 0.7854 0.419|O 1.5944 -1.0666 -0.5537|C 0.1169 0.7129 0.1396,0-1|C -2.661 1.0735 -0.0919,0-1|C -1.628 -1.4185 0.6969,0-1|C 1.4494 0.0348 -0.0391,1-1,2-2,3-1|H -0.0307 0.8759 1.2129,3-1|H 0.1973 1.6945 -0.342,3-1|H -2.555 2.002 -0.6607,4-1|H -2.6151 1.3196 0.9732,4-1|H -3.6512 0.6595 -0.3034,4-1|H -0.8338 -2.1697 0.6569,5-1|H -2.5798 -1.9275 0.5181,5-1|H -1.6516 -1.0013 1.708,5-1|H 3.3456 0.3372 0.291,1-1',
  '2-dimethylphosphinoethane-1,1-diol|C4H11O2P|17911771|3d|18|17|P -1.3508 0.2425 -0.531|O 2.3269 -0.5574 0.8737|O 1.904 0.8386 -0.9485|C 0.1215 0.2838 0.5624,0-1|C 1.3859 -0.2075 -0.1358,1-1,2-1,3-1|C -2.6116 0.9388 0.6052,0-1|C -1.7758 -1.5387 -0.4258,0-1|H -0.0712 -0.3153 1.4603,3-1|H 0.2737 1.3147 0.9049,3-1|H 1.1971 -1.0919 -0.7548,4-1|H -2.4178 2.0004 0.7844,5-1|H -2.6144 0.4253 1.5713,5-1|H -3.6101 0.8472 0.1677,5-1|H -1.0339 -2.1456 -0.9526,6-1|H -2.7487 -1.7227 -0.8915,6-1|H -1.8263 -1.8854 0.6106,6-1|H 2.9501 -1.189 0.4765,1-1|H 2.4564 0.4222 -1.6316,2-1',
  '2-dimethylphosphorylacetaldehyde|C4H9O2P|22888000|3d|16|15|P 0.7916 0.0637 0.1029|O 0.6284 0.7556 1.4251,0-2|O -2.146 0.5573 0.1384|C -0.4777 -1.1456 -0.2102,0-1|C 2.3368 -0.81 -0.0386,0-1|C 0.742 1.1852 -1.2794,0-1|C -1.8752 -0.6062 -0.1382,2-2,3-1|H -0.4015 -1.9548 0.5229,3-1|H -0.3418 -1.5815 -1.205,3-1|H 2.4172 -1.5755 0.7381,4-1|H 2.4197 -1.3007 -1.0125,4-1|H 3.1786 -0.1203 0.0697,4-1|H -0.1906 1.755 -1.2953,5-1|H 1.5715 1.8958 -1.221,5-1|H 0.8267 0.6417 -2.2248,5-1|H -2.6753 -1.3363 -0.348,6-1',
  '2-dimethylphosphorylethanol|C4H11O2P|20291971|3d|18|17|P 0.7853 -0.1266 0.0126|O 0.4492 -1.581 0.172,0-2|O -2.2313 -0.6468 0.0295|C -0.5106 0.8037 -0.7788,0-1|C 2.2452 0.1459 -0.97,0-1|C 1.0881 0.6911 1.5653,0-1|C -1.8258 0.7136 -0.0304,2-1,3-1|H -0.6358 0.4093 -1.7935,3-1|H -0.2111 1.853 -0.8686,3-1|H 2.1136 -0.2655 -1.9747,4-1|H 2.4589 1.2145 -1.0631,4-1|H 3.1122 -0.3375 -0.5111,4-1|H 0.2399 0.5723 2.2447,5-1|H 1.9712 0.2668 2.0514,5-1|H 1.2627 1.7604 1.4163,5-1|H -2.6062 1.2896 -0.5369,6-1|H -1.7317 1.0861 0.9926,6-1|H -2.3359 -0.9631 -0.8841,2-1',
  '2-ethoxy-1,1-dimethyl-hydrazine|C4H12N2O|19097831|3d|19|18|O -0.8808 0.0412 -0.383|N 1.5111 0.0527 -0.3485|N 0.3204 -0.5803 0.1654,0-1,1-1|C -1.9834 -0.3789 0.4092,0-1|C 1.6216 1.3834 0.252,1-1|C 2.66 -0.7676 0.039,1-1|C -3.2489 0.2495 -0.1341,3-1|H -2.0735 -1.4712 0.3753,3-1|H -1.8343 -0.0648 1.449,3-1|H 0.249 -1.5033 -0.2645,2-1|H 0.7886 2.026 -0.056,4-1|H 2.5361 1.8806 -0.0915,4-1|H 1.6426 1.3504 1.3483,4-1|H 2.5947 -1.7639 -0.4141,5-1|H 2.7441 -0.8896 1.1259,5-1|H 3.5901 -0.3189 -0.3283,5-1|H -3.1742 1.3419 -0.119,6-1|H -3.4082 -0.044 -1.177,6-1|H -4.1196 -0.0528 0.4544,6-1',
  '2-ethoxy-2-hydroxy-acetic acid|C4H8O4|23035738|3d|16|15|O 0.933 -0.2731 -0.145|O -0.3957 1.6499 -0.5399|O -2.6183 0.3305 0.4333|O -1.5753 -1.5363 -0.3354|C -0.2488 0.4382 0.1837,0-1,1-1|C 2.1207 0.3081 0.3771,0-1|C 3.3067 -0.5359 -0.0385,5-1|C -1.5222 -0.3814 0.0647,2-1,3-2,4-1|H -0.1932 0.6878 1.2531,4-1|H 2.2359 1.3263 -0.0101,5-1|H 2.0634 0.3479 1.4704,5-1|H 3.1994 -1.5608 0.3319,6-1|H 3.3725 -0.5974 -1.1298,6-1|H 4.2397 -0.1167 0.3482,6-1|H -0.3579 2.3821 0.0987,1-1|H -3.4422 -0.1949 0.3455,2-1',
  '2-ethoxy-2-keto-acetic acid|C4H6O4|74701|3d|14|13|O -0.8335 -0.2964 2.0E-4|O 0.3467 1.6955 -1.0E-4|O 2.597 0.3428 -1.0E-4|O 1.4277 -1.6232 -2.0E-4|C -2.0795 0.4067 -2.0E-4,0-1|C -3.2124 -0.5975 0,4-1|C 0.267 0.4824 2.0E-4,0-1,1-2|C 1.487 -0.4104 2.0E-4,2-1,3-2,6-1|H -2.1436 1.0374 0.8937,4-1|H -2.1433 1.0369 -0.8944,4-1|H -4.1825 -0.0928 -4.0E-4,5-1|H -3.1515 -1.2472 -0.8792,5-1|H -3.1517 -1.2467 0.8797,5-1|H 3.4141 -0.2001 -5.0E-4,2-1',
  '2-ethoxyacetaldehyde|C4H8O2|89580|3d|14|13|O 0.3923 -0.0958 -9.0E-4|O -2.1965 -0.9326 0.0012|C 1.6918 0.4796 0.0011,0-1|C 2.7222 -0.6294 -6.0E-4,2-1|C -0.62 0.9018 7.0E-4,0-1|C -1.9899 0.2763 -0.0016,1-2,4-1|H 1.8213 1.1051 -0.8892,2-1|H 1.8201 1.1013 0.8943,2-1|H 3.7366 -0.2207 9.0E-4,3-1|H 2.5988 -1.2718 0.8776,3-1|H 2.5999 -1.2681 -0.8816,3-1|H -0.5348 1.5268 -0.8944,4-1|H -0.5359 1.5234 0.8981,4-1|H -2.8314 0.9902 -0.0043,5-1',
  '2-ethoxyacetamide|C4H9NO2|142882|3d|16|15|O 0.8319 0.1436 -4.0E-4|O -1.571 1.3307 9.0E-4|N -2.688 -0.6814 -0.0026|C 2.0589 -0.5805 0.0011,0-1|C -0.2872 -0.7173 0.0023,0-1|C 3.2109 0.4016 -0.0019,3-1|C -1.5554 0.1033 6.0E-4,1-2,2-1,4-1|H 2.1132 -1.2122 0.8947,3-1|H 2.1126 -1.2168 -0.8892,3-1|H -0.2779 -1.3509 -0.892,4-1|H -0.2776 -1.346 0.9,4-1|H 4.171 -0.1219 -9.0E-4,5-1|H 3.1626 1.0498 -0.8831,5-1|H 3.1632 1.0544 0.876,5-1|H -3.6124 -0.2633 -0.0044,2-1|H -2.6456 -1.6956 -0.0030,2-1',
  '2-ethoxyacetamidine|C4H10N2O|10725303|3d|17|16|O 0.7882 0.0059 -0.141|N -2.1018 -1.1908 -0.2852|N -2.0807 1.1616 -0.3084|C 2.0693 -0.0034 0.4801,0-1|C -0.2571 0.0153 0.8118,0-1|C 3.1373 -0.0132 -0.5927,3-1|C -1.5553 0.0245 0.0354,1-1,2-2,4-1|H -0.1938 0.9076 1.4441,4-1|H -0.2092 -0.8801 1.4413,4-1|H 2.1821 0.8884 1.1066,3-1|H 2.168 -0.8954 1.1088,3-1|H 4.1369 -0.0205 -0.1493,5-1|H 3.0295 -0.8927 -1.236,5-1|H 3.0434 0.8664 -1.2382,5-1|H -2.9666 -1.2516 -0.8116,1-1|H -1.663 -2.0647 -0.015,1-1|H -1.5029 1.9413 0.0226,2-1',
  '2-ethoxyacetic acid|C4H8O3|12301|3d|15|14|O 0.8325 -0.1529 0.0027|O -2.6373 0.7098 0.0142|O -1.6192 -1.3276 -0.0057|C 2.0564 0.5749 -0.0070,0-1|C -0.29 0.7063 -0.0129,0-1|C 3.2118 -0.4031 0.0106,3-1|C -1.5542 -0.1075 -0.0019,1-1,2-2,4-1|H 2.1102 1.1948 -0.9089,3-1|H 2.1073 1.2234 0.8747,3-1|H -0.279 1.3433 0.878,4-1|H -0.2775 1.3155 -0.9231,4-1|H 4.1701 0.1236 0.0037,5-1|H 3.1648 -1.0395 0.9004,5-1|H 3.1676 -1.0678 -0.8585,5-1|H -3.4776 0.2037 0.0222,1-1',
  '2-ethoxyacetohydrazide|C4H10N2O2|14750209|3d|18|17|O 1.3412 -0.1435 9.0E-4|O -1.0576 -1.3208 -0.0031|N -2.2434 0.6323 0.0019|N -3.4788 0.0169 0.0033,2-1|C 0.2198 0.7172 -0.0041,0-1|C 2.5661 0.583 -0.0015,0-1|C 3.7202 -0.3966 0.0039,5-1|C -1.0674 -0.0884 -0.0013,1-2,2-1,4-1|H 0.229 1.3451 -0.9021,4-1|H 0.2278 1.3537 0.8879,4-1|H 2.6196 1.2131 -0.8964,5-1|H 2.6183 1.2214 0.8875,5-1|H 4.6792 0.1289 0.0022,6-1|H 3.673 -1.0431 0.8865,6-1|H 3.6744 -1.0512 -0.8727,6-1|H -2.2318 1.6479 0.0029,2-1|H -3.9815 0.3646 0.8188,3-1|H -3.9845 0.367 -0.8094,3-1',
  '2-ethoxyacetonitrile|C4H7NO|143946|3d|13|12|O -0.5311 -0.1866 0|N 2.847 -0.5011 1.0E-4|C -1.7932 0.4668 1.0E-4,0-1|C -2.8891 -0.5774 0,2-1|C 0.5401 0.7475 0,0-1|C 1.8263 0.0507 -1.0E-4,1-3,4-1|H -1.8847 1.0969 0.8919,2-1|H -1.8847 1.097 -0.8917,2-1|H -3.8768 -0.1078 0,3-1|H -2.8055 -1.2241 -0.8797,3-1|H -2.8055 -1.2244 0.8795,3-1|H 0.468 1.385 0.8886,4-1|H 0.4681 1.385 -0.8887,4-1',
  '2-ethoxyethane-1,1-diol|C4H10O3|19438579|3d|17|16|O -0.8596 -0.1307 0.176|O 2.6723 0.7368 -7.0E-4|O 1.6357 -1.3457 -0.2453|C 0.2948 0.6218 -0.1713,0-1|C 1.5492 -0.0609 0.3528,1-1,2-1,3-1|C -2.0513 0.513 -0.2547,0-1|C -3.241 -0.3343 0.1432,5-1|H 0.349 0.7091 -1.2639,3-1|H 0.2253 1.6352 0.2427,3-1|H 1.4926 -0.1751 1.4412,4-1|H -2.1297 1.5004 0.2138,5-1|H -2.0334 0.6361 -1.3434,5-1|H -3.1729 -1.3302 -0.3071,6-1|H -3.2671 -0.4771 1.2286,6-1|H -4.1775 0.1329 -0.1739,6-1|H 3.3846 0.5175 0.6236,1-1|H 2.188 -1.8951 0.3364,2-1',
  '2-ethoxyethanehydroxamic acid|C4H9NO3|19978909|3d|17|16|O 1.3353 -0.1454 2.0E-4|O -1.0752 -1.311 -0.0067|O -3.4554 -0.0097 0.0127|N -2.2252 0.6566 0.0015,2-1|C 2.5626 0.5772 -4.0E-4,0-1|C 0.2168 0.7179 -0.0087,0-1|C 3.7137 -0.406 0.0093,4-1|C -1.0727 -0.0796 -0.0078,1-2,3-1,5-1|H 2.6204 1.2057 -0.8961,4-1|H 2.6148 1.2167 0.8877,4-1|H 0.2266 1.3565 0.8819,5-1|H 0.2314 1.3449 -0.9075,5-1|H 3.6624 -1.051 0.8928,6-1|H 3.668 -1.0619 -0.8664,6-1|H 4.6744 0.1165 0.0090,6-1|H -2.261 1.6679 0.0725,3-1|H -3.9589 0.5616 0.6168,2-1',
  '2-ethoxyethanol|C4H10O2|8076|3d|16|15|O -0.6128 0.3157 0.0072|O 2.986 -0.1923 0.0050|C 0.603 -0.4226 7.0E-4,0-1|C -1.7439 -0.5439 -0.0060,0-1|C 1.7701 0.5459 -0.0089,1-1,2-1|C -3.0025 0.2972 0.0019,3-1|H 0.6555 -1.0661 0.8872,2-1|H 0.6494 -1.0701 -0.8834,2-1|H -1.7241 -1.169 -0.9057,3-1|H -1.7275 -1.1916 0.8777,3-1|H 1.7428 1.2135 0.8586,4-1|H 1.7484 1.1736 -0.9054,4-1|H -3.895 -0.3346 -0.0079,5-1|H -3.0327 0.9377 0.8896,5-1|H -3.029 0.9597 -0.8696,5-1|H 3.0018 -0.7152 0.8247,1-1',
  '2-ethoxyethylamine|C4H11NO|66970|3d|17|16|O -0.6202 -0.3168 0.0011|N 3.0135 0.1923 -0.0158|C 0.5963 0.4196 0.0116,0-1|C 1.771 -0.5438 0.01,1-1,2-1|C -1.7505 0.5442 0.0022,0-1|C -3.0101 -0.2955 -0.0092,4-1|H 0.6351 1.0641 -0.8756,2-1|H 0.628 1.0542 0.906,2-1|H 1.7264 -1.1901 0.8939,3-1|H 1.708 -1.2053 -0.8613,3-1|H -1.7361 1.1744 0.8985,4-1|H -1.7284 1.187 -0.885,4-1|H -3.902 0.3373 -0.0086,5-1|H -3.0353 -0.9408 -0.8934,5-1|H -3.043 -0.9533 0.8657,5-1|H 3.7976 -0.4571 0.0277,1-1|H 3.0866 0.7831 0.8114,1-1',
  '2-ethoxyethylhydrazine|C4H12N2O|12386623|3d|19|18|O 1.1856 0.285 0.0047|N -2.4167 -0.4634 -8.0E-4|N -3.5423 0.4155 -0.0132,1-1|C 0.0298 -0.5426 0.0046,0-1|C -1.2056 0.3434 0.0165,1-1,3-1|C 2.3791 -0.4862 -0.0063,0-1|C 3.57 0.4484 -0.0055,5-1|H 0.0359 -1.1746 -0.892,3-1|H 0.0419 -1.1885 0.891,3-1|H -1.1751 0.9812 0.9098,4-1|H -1.1663 1.0189 -0.8489,4-1|H 2.4139 -1.1283 0.881,5-1|H 2.4055 -1.116 -0.9025,5-1|H -2.4356 -1.0457 -0.8374,1-1|H 4.5081 -0.1136 -0.0138,6-1|H 3.5445 1.1063 -0.8805,6-1|H 3.5529 1.0942 0.8786,6-1|H -3.5856 0.8993 -0.9098,2-1|H -4.3939 -0.1415 0.0439,2-1',
  '2-ethoxyethylphosphine|C4H11OP|21133103|3d|17|16|P -2.4443 1.1421 0.2069|O 0.441 -8.0E-4 -0.1992|C -0.5498 -0.9325 0.2183,1-1|C -1.904 -0.5392 -0.3526,0-1,2-1|C 1.7247 -0.347 0.3014,1-1|C 2.7324 0.6775 -0.1748,4-1|H -0.2842 -1.9327 -0.144,2-1|H -0.5886 -0.9599 1.3144,2-1|H -2.6605 -1.2752 -0.0627,3-1|H -1.8519 -0.5171 -1.4465,3-1|H 1.704 -0.3618 1.3968,4-1|H 2.0093 -1.3406 -0.0625,4-1|H 2.7576 0.7139 -1.2689,5-1|H 2.4562 1.6793 0.1705,5-1|H 3.7345 0.441 0.1936,5-1|H -2.7448 0.7964 1.5458,0-1|H -3.7788 1.0632 -0.257,0-1',
  '2-ethoxyethylphosphinous acid|C4H11O2P|21976008|3d|18|17|P -1.9854 -0.6645 -0.4727|O 0.9982 0.0201 0.1794|O -3.4404 -0.6028 0.2268,0-1|C 0.1667 1.1174 -0.1786,1-1|C -1.2587 0.8608 0.287,0-1,3-1|C 2.3435 0.233 -0.2245,1-1|C 3.176 -0.964 0.1826,5-1|H 0.5421 2.03 0.2993,3-1|H 0.1955 1.2592 -1.2662,3-1|H -1.8847 1.7219 0.0304,4-1|H -1.2787 0.738 1.3756,4-1|H 2.3886 0.3603 -1.3119,5-1|H 2.7368 1.1359 0.2559,5-1|H 3.1328 -1.1131 1.2666,6-1|H 2.7889 -1.878 -0.2798,6-1|H 4.2204 -0.8334 -0.1142,6-1|H -1.368 -1.6082 0.3821,0-1|H -3.9307 -1.4384 0.0728,2-1',
  '2-ethoxyguanidine|C3H9N3O|240042|3d|16|15|O -0.7858 -0.2 -1.0E-4|N 0.3056 0.6814 2.0E-4,0-1|N 2.64 0.6548 -2.0E-4|N 1.5589 -1.359 1.0E-4|C -1.9766 0.5724 1.0E-4,0-1|C -3.1692 -0.36 -1.0E-4,4-1|C 1.427 0.0105 0,1-2,2-1,3-1|H -2.0024 1.2084 0.8922,4-1|H -2.0024 1.2088 -0.8918,4-1|H -4.1062 0.2037 0,5-1|H -3.149 -1.0117 -0.8799,5-1|H -3.1489 -1.0122 0.8793,5-1|H 2.6957 1.6674 -2.0E-4,2-1|H 3.5135 0.1396 -2.0E-4,2-1|H 2.4706 -1.8033 -9.0E-4,3-1|H 0.7447 -1.9638 -2.0E-4,3-1',
  '2-ethyl-1,1-dihydroxy-hydrazine|C2H8N2O2|4223055|3d|14|13|O 2.0958 -0.8539 0.0866|O 1.2076 1.3033 0.2117|N -0.2567 -0.5494 0.1506|N 0.9801 -0.0229 -0.33,0-1,1-1,2-1|C -1.3399 0.3174 -0.2929,2-1|C -2.6869 -0.1945 0.174,4-1|H -1.2243 1.3341 0.1019,4-1|H -1.3515 0.3871 -1.3881,4-1|H -0.3883 -1.4857 -0.23,2-1|H -2.8912 -1.194 -0.2245,5-1|H -2.7339 -0.2461 1.267,5-1|H -3.4858 0.4724 -0.1663,5-1|H 2.4396 -1.1055 -0.787,0-1|H 1.9277 1.1027 0.8328,1-1',
  '2-ethyl-1,1-dimethyl-hydrazine|C4H12N2|547943|3d|18|17|N 0.9957 0.0037 -0.339|N -0.2504 0.5358 0.1596,0-1|C -1.3387 -0.3257 -0.2819,1-1|C -2.6845 0.2089 0.1621,2-1|C 2.0608 0.9119 0.0843,0-1|C 1.217 -1.3345 0.2149,0-1|H -1.3415 -0.4088 -1.3759,2-1|H -1.2726 -1.3362 0.1346,2-1|H -0.2362 0.5783 1.1789,1-1|H 1.8959 1.9175 -0.3207,4-1|H 3.028 0.5749 -0.3059,4-1|H 2.141 0.9897 1.1755,4-1|H 1.0501 -1.3848 1.2979,5-1|H 2.2516 -1.6505 0.0301,5-1|H 0.6053 -2.0934 -0.2841,5-1|H -2.7486 0.2667 1.254,3-1|H -2.8658 1.2097 -0.2441,3-1|H -3.4892 -0.4462 -0.1881,3-1',
  '2-ethyl-1-hydroxy-guanidine|C3H9N3O|21328412|3d|16|15|O -2.0102 -1.4334 -0.0831|N 0.4643 -0.3299 0.038|N -1.8706 -0.0737 0.0931,0-1|N -0.6098 1.8098 -0.0493|C 1.7641 0.3242 -0.0357,1-1|C 2.8517 -0.7292 0.0129,4-1|C -0.5896 0.4323 0.0241,1-2,2-1,3-1|H 1.861 0.889 -0.9703,4-1|H 1.9022 1.0107 0.8077,4-1|H 2.7945 -1.3083 0.9406,5-1|H 2.7555 -1.43 -0.8232,5-1|H 3.8405 -0.2636 -0.0412,5-1|H -2.7019 0.4951 -0.0253,2-1|H 0.2383 2.3622 -0.1056,3-1|H -1.4871 2.319 -0.0505,3-1|H -2.7986 -1.6235 0.453,0-1',
  '2-ethyl-1-nitro-guanidine|C3H8N4O2|38236|3d|17|16|O 3.1107 -0.2939 -0.0018|O 1.2723 -1.5039 0.0027|N -1.0075 -0.2133 0.0043|N 1.1835 0.7495 -0.0025|N -0.6145 2.138 -0.0019|N 1.8828 -0.4305 0,0-1,1-2,3-1|C -2.4427 0.0336 0.0067,2-1|C -0.2114 0.8141 3.0E-4,2-2,3-1,4-1|C -3.1732 -1.2935 -0.0077,6-1|H -2.7388 0.5892 0.9041,6-1|H -2.7401 0.6072 -0.8788,6-1|H -4.2561 -1.1363 -0.0061,8-1|H -2.9113 -1.8745 -0.8983,8-1|H -2.9114 -1.8937 0.87,8-1|H 1.6732 1.6411 -0.0052,3-1|H -1.5919 2.4063 9.0E-4,4-1|H 0.0623 2.8934 -0.0051,4-1',
  '2-ethyl-1-nitroso-guanidine|C3H8N4O|176923|3d|16|15|O 3.1771 0.7382 0.0013|N -0.8678 0.3247 -0.0049|N 1.3786 -0.3899 0.0012|N -0.2445 -1.9888 0.0037|N 1.9444 0.8167 -0.0011,0-2,2-1|C -2.2733 -0.0593 -0.0068,1-1|C -3.128 1.1913 0.0072,5-1|C 0.0137 -0.6328 -5.0E-4,1-2,2-1,3-1|H -2.5144 -0.6418 -0.9036,5-1|H -2.5135 -0.6589 0.879,5-1|H -4.1908 0.9306 0.0060,6-1|H -2.9231 1.7954 0.8973,6-1|H -2.9256 1.8134 -0.871,6-1|H 2.0163 -1.1808 0.0048,2-1|H -1.1877 -2.3602 0.0022,3-1|H 0.5111 -2.6655 0.0069,3-1',
  '2-ethyl-3-methoxy-isourea|C4H10N2O2|20872274|3d|18|17|O 1.2887 -0.5277 -2.0E-4|O -2.1806 0.0324 -1.0E-4|N -0.4501 -1.9601 2.0E-4|N -0.8306 0.4118 0,1-1|C 1.8535 0.7921 1.0E-4,0-1|C 3.3634 0.6823 1.0E-4,4-1|C -0.0741 -0.6428 -2.0E-4,0-1,2-1,3-2|C -2.9702 1.2121 1.0E-4,1-1|H 1.5235 1.3303 -0.8953,4-1|H 1.5234 1.33 0.8956,4-1|H 3.7094 0.1292 0.8795,5-1|H 3.7095 0.1294 -0.8795,5-1|H 3.8276 1.6724 3.0E-4,5-1|H -1.4281 -2.2282 0.0012,2-1|H 0.2389 -2.7042 9.0E-4,2-1|H -4.0245 0.9233 1.0E-4,7-1|H -2.7682 1.8054 -0.8971,7-1|H -2.7683 1.805 0.8976,7-1',
  '2-ethyl-3-methyl-isourea|C4H10N2O|22213349|3d|17|16|O -0.4411 0.078 0.4086|N 1.7965 0.1942 -0.1474|N 0.5902 -1.8814 0.0295|C -1.5719 -0.1287 -0.4519,0-1|C -2.7619 0.6202 0.1093,3-1|C 0.7438 -0.5203 0.0736,0-1,1-2,2-1|C 1.6445 1.6379 -0.0216,1-1|H -1.3291 0.2457 -1.4523,3-1|H -1.8224 -1.1917 -0.5192,3-1|H -3.001 0.2639 1.1168,4-1|H -2.5389 1.6889 0.1944,4-1|H -3.641 0.4927 -0.5285,4-1|H 1.3364 1.9239 0.9897,6-1|H 0.9301 2.0313 -0.7525,6-1|H 2.6097 2.1155 -0.217,6-1|H 1.3704 -2.4837 -0.2101,2-1|H -0.2715 -2.338 0.3058,2-1',
  '2-ethylguanidine|C3H9N3|29544|3d|15|14|N -0.2727 0.5117 -0.0050|N 2.0155 0.9137 0.0018|N 1.3443 -1.2645 0.0032|C -1.3502 -0.4695 -0.0068,0-1|C -2.6801 0.2559 0.0069,3-1|C 0.9432 0.0528 -2.0E-4,0-2,1-1,2-1|H -1.2997 -1.0981 -0.9034,3-1|H -1.2912 -1.1129 0.8788,3-1|H -3.508 -0.4596 0.0055,4-1|H -2.7725 0.887 0.8971,4-1|H -2.7825 0.9019 -0.8713,4-1|H 1.8801 1.9188 -8.0E-4,1-1|H 2.9702 0.5716 0.0045,1-1|H 2.3282 -1.5112 0.0066,2-1|H 0.6817 -2.0317 0.0011,2-1',
  '2-ethylisourea|C3H8N2O|3015563|3d|14|13|O -0.2538 -0.4816 0.0038|N 1.9544 -0.9817 -0.0011|N 1.2638 1.2837 -0.0026|C -1.3354 0.4612 0.0054,0-1|C -2.6476 -0.2937 -0.0052,3-1|C 1.0187 0.0121 -3.0E-4,0-1,1-1,2-2|H -1.2875 1.0785 0.9094,3-1|H -1.2823 1.0891 -0.8911,3-1|H -3.4963 0.396 -0.0044,4-1|H -2.7153 -0.9366 -0.889,4-1|H -2.7229 -0.948 0.8696,4-1|H 1.6847 -1.9594 0.0011,1-1|H 2.9465 -0.7715 -0.0037,1-1|H 0.4259 1.863 0,2-1',
  '2-ethylperoxyacetaldehyde|C4H8O3|22948991|3d|15|14|O 1.1241 0.4527 0.1761|O -0.1832 -0.1925 0.1481,0-1|O -2.817 -0.8603 0.0185|C 2.0595 -0.5822 -0.0904,0-1|C 3.4563 0.0013 -0.0809,3-1|C -1.1163 0.8576 -0.0606,1-1|C -2.5233 0.3234 -0.1107,2-2,5-1|H 1.9715 -1.358 0.6776,3-1|H 1.8437 -1.0234 -1.0694,3-1|H 3.5498 0.7902 -0.8345,4-1|H 3.676 0.4601 0.8888,4-1|H 4.2038 -0.7707 -0.2834,4-1|H -0.9054 1.3562 -1.0119,5-1|H -1.0526 1.5784 0.7604,5-1|H -3.3074 1.0822 -0.2747,6-1',
  '2-ethylperoxyacetic acid|C4H8O4|21492198|3d|16|15|O 1.5179 0.4212 -0.2229|O 0.2767 -0.3404 -0.1486,0-1|O -3.0823 0.8671 0.1442|O -2.281 -1.2596 -0.0066|C 2.5401 -0.4885 0.1571,0-1|C 3.8758 0.2222 0.1083,4-1|C -0.7554 0.6308 -0.0571,1-1|C -2.0919 -0.0529 0.0256,2-1,3-2,6-1|H 2.3447 -0.851 1.1721,4-1|H 2.5428 -1.3403 -0.5315,4-1|H 4.0733 0.6035 -0.899,5-1|H 3.8778 1.0861 0.7813,5-1|H 4.6877 -0.4514 0.3963,5-1|H -0.6059 1.229 0.8474,6-1|H -0.7352 1.2637 -0.95,6-1|H -3.9671 0.4474 0.2006,2-1',
  '2-ethylphosphinoacetic acid|C4H9O2P|21188611|3d|16|15|P 1.0255 -0.8407 -0.7496|O -2.7832 -0.1128 0.5139|O -1.2728 1.2347 -0.5191|C 1.8916 0.1283 0.5417,0-1|C -0.6229 -1.0151 0.0689,0-1|C 3.3257 0.4483 0.1599,3-1|C -1.5638 0.1574 -0.0158,1-1,2-2,4-1|H 1.3575 1.0698 0.7092,3-1|H 1.8822 -0.422 1.4887,3-1|H 1.5527 -2.1117 -0.4192,0-1|H -0.4785 -1.2612 1.1262,4-1|H -1.1229 -1.8636 -0.4117,4-1|H 3.9142 -0.4639 0.0115,5-1|H 3.3742 1.0356 -0.7638,5-1|H 3.8057 1.0311 0.9528,5-1|H -3.3898 0.6551 0.4467,1-1',
  '2-ethynoxyethanol|C4H6O2|17869623|3d|12|11|O -0.5709 0.6971 0.0084|O 2.8577 -0.5085 0.0040|C 0.476 -0.2659 0.0037,0-1|C 1.8107 0.4542 -0.0118,1-1,2-1|C -1.7533 0.0863 0.0010,0-1|C -2.8201 -0.4633 -0.0052,4-3|H 0.4136 -0.9054 0.8946,2-1|H 0.4 -0.9157 -0.8787,2-1|H 1.9094 1.1071 0.8618,3-1|H 1.9058 1.0756 -0.9085,3-1|H 3.6964 -0.0166 -0.0065,1-1|H -3.7665 -0.9514 -0.0107,5-1',
  '2-fluoro-2-methyl-propane|C4H9F|9626|3d|14|13|F -3.0E-4 -4.0E-4 1.3698|C 0 0 0.0044,0-1|C -0.75 1.2427 -0.4579,1-1|C 1.4514 0.0283 -0.4578,1-1|C -0.7012 -1.2706 -0.4584,1-1|H -1.7751 1.2403 -0.072,2-1|H -0.2705 2.1486 -0.0716,2-1|H -0.7894 1.3084 -1.5499,2-1|H 1.9619 0.9171 -0.0715,3-1|H 1.996 -0.8401 -0.0719,3-1|H 1.5281 0.03 -1.5498,3-1|H -1.7257 -1.3082 -0.0725,4-1|H -0.1868 -2.1573 -0.0725,4-1|H -0.7381 -1.3374 -1.5505,4-1',
  '2-fluorobut-1-ene|C4H7F|12756871|3d|12|11|F -1.0882 1.1819 0.1501|C 0.8859 -0.0167 -0.6562|C 1.921 -0.032 0.4577,1-1|C -0.508 -0.0132 -0.108,0-1,1-1|C -1.2106 -1.12 0.1564,3-2|H 1.0251 0.8724 -1.2812,1-1|H 1.0384 -0.886 -1.307,1-1|H 1.8303 -0.9331 1.0738,2-1|H 1.8124 0.8404 1.111,2-1|H 2.9305 -0.0134 0.0347,2-1|H -2.215 -1.0508 0.559,4-1|H -0.7986 -2.107 -0.0216,4-1',
  '2-fluorobut-2-ene|C4H7F|20806750|3d|12|11|F 1.605 -0.7955 3.0E-4|C 0.4817 -0.0409 -3.0E-4,0-1|C -0.7096 -0.656 -2.0E-4,1-2|C 0.6475 1.4418 0,1-1|C -2.0247 0.0506 2.0E-4,2-1|H -0.7341 -1.7423 -1.0E-4,2-1|H 0.2044 1.89 0.8946,3-1|H 0.2036 1.8904 -0.8939,3-1|H 1.7132 1.693 -3.0E-4,3-1|H -2.5978 -0.2419 0.8858,4-1|H -1.944 1.1404 3.0E-4,4-1|H -2.5982 -0.2416 -0.8852,4-1',
  '2-fluorobuta-1,3-diene|C4H5F|551655|3d|10|9|F 0.5611 1.329 0|C 0.5104 -0.0224 1.0E-4,0-1|C -0.7911 -0.6431 -1.0E-4,1-1|C 1.6613 -0.7025 0,1-2|C -1.9417 0.0391 0,2-2|H -0.8309 -1.7293 -4.0E-4,2-1|H 2.6087 -0.1742 0,3-1|H 1.6879 -1.7871 0,3-1|H -2.8895 -0.489 -1.0E-4,4-1|H -1.9697 1.1235 3.0E-4,4-1',
  '2-fluorobutane|C4H9F|3013860|3d|14|13|F -0.4937 1.2982 0.1566|C -0.4776 0.0302 -0.3416,0-1|C 0.728 -0.7044 0.2353,1-1|C -1.7852 -0.6382 0.0407,1-1|C 2.0286 0.0141 -0.091,2-1|H -0.3989 0.1057 -1.4311,1-1|H 0.6351 -0.7676 1.3259,2-1|H 0.7666 -1.7281 -0.1538,2-1|H -2.6297 -0.0713 -0.3642,3-1|H -1.8361 -1.6622 -0.3412,3-1|H -1.9077 -0.6607 1.1285,3-1|H 2.8787 -0.534 0.3271,4-1|H 2.038 1.0248 0.3294,4-1|H 2.1727 0.0904 -1.1734,4-1',
  '2-fluoroprop-1-ene|C3H5F|70899|3d|9|8|F 0.5055 1.2482 1.0E-4|C -1.4488 -0.2089 1.0E-4|C 0.0294 -0.0182 -2.0E-4,0-1,1-1|C 0.9139 -1.021 1.0E-4,2-2|H -1.7308 -1.2666 4.0E-4,1-1|H -1.8849 0.2602 -0.887,1-1|H -1.8847 0.2609 0.8869,1-1|H 1.9785 -0.8144 1.0E-4,3-1|H 0.5964 -2.0579 2.0E-4,3-1',
  '2-fluoropropane|C3H7F|9867|3d|11|10|F -0.0011 1.3003 0.1286|C 0 0.0303 -0.3635,0-1|C -1.2582 -0.6662 0.1174,1-1|C 1.2593 -0.6645 0.1174,1-1|H -1.0E-4 0.1 -1.4557,1-1|H -2.1439 -0.1206 -0.2234,2-1|H -1.3138 -1.6926 -0.2571,2-1|H -1.2972 -0.6876 1.2115,2-1|H 2.1442 -0.1177 -0.2234,3-1|H 1.3163 -1.6908 -0.2572,3-1|H 1.2984 -0.6859 1.2115,3-1',
  '2-formamido-2-hydroxy-acetamide|C3H6N2O3|25245520|3d|14|13|O 0.8251 -1.8865 -0.2274|O 1.2803 0.8333 1.2469|O -2.318 0.8472 -0.6691|N -0.9652 -0.6143 0.5531|N 1.9389 0.8907 -0.9545|C 0.1764 -0.6351 -0.3342,0-1,3-1|C 1.161 0.4389 0.0896,1-2,4-1,5-1|C -2.0985 0.1258 0.2956,2-2,3-1|H -0.1512 -0.4801 -1.3671,5-1|H -0.9172 -1.1499 1.4146,3-1|H 0.936 -2.0763 0.7196,0-1|H 1.8387 0.5385 -1.9011,4-1|H 2.6477 1.6015 -0.8064,4-1|H -2.8372 -0.0026 1.1038,7-1',
  '2-formamido-3-hydrazino-3-keto-propionamide|C4H8N4O3|319521|3d|19|18|O -1.1618 -0.3392 1.53|O 1.4048 2.0087 0.9027|O 1.1868 -2.619 -0.8495|N 1.3246 -0.6848 0.4585|N -1.9823 -0.0492 -0.6242|N 0.6306 2.3341 -1.2363|N -3.2872 -0.2957 -0.2498,4-1|C 0.3896 0.1413 -0.2585,3-1|C -0.9876 -0.0936 0.3377,0-2,4-1,7-1|C 0.8507 1.5776 -0.1059,1-2,5-1,7-1|C 1.6318 -1.9803 0.0954,2-2,3-1|H 0.4054 -0.1584 -1.3128,7-1|H 1.7632 -0.3094 1.2952,3-1|H -1.7952 0.1565 -1.6005,4-1|H 0.9077 3.3094 -1.2718,5-1|H 0.1765 1.9604 -2.0634,5-1|H 2.3662 -2.4137 0.7941,10-1|H -3.6184 -1.0697 -0.8241,6-1|H -3.8341 0.5171 -0.531,6-1',
  '2-formamido-3-hydroxy-propionic acid|C4H7NO4|19892921|3d|16|15|O 0.6286 -2.1595 -0.3188|O 2.0296 1.1969 0.9858|O 1.8029 0.5511 -1.1783|O -2.8662 0.5261 0.5411|N -0.9026 0.2027 -0.6873|C 0.0248 0.0473 0.4065,4-1|C 0.1823 -1.4124 0.8062,0-1,5-1|C 1.3521 0.6218 -0.0423,1-1,2-2,5-1|C -2.2514 0.4259 -0.5129,3-2,4-1|H -0.3475 0.6319 1.2557,5-1|H -0.7725 -1.8321 1.1394,6-1|H 0.9197 -1.5229 1.6079,6-1|H -0.5507 0.1231 -1.6375,4-1|H -2.7589 0.5074 -1.4883,8-1|H 0.7182 -3.0836 -0.0298,0-1|H 2.8989 1.5493 0.6987,1-1',
  '2-formamido-N-methyl-acetamide|C4H8N2O2|14481877|3d|16|15|O 0.9084 -1.0741 -0.9661|O -2.2912 1.326 -0.3094|N 1.7902 0.5203 0.4768|N -1.5318 -0.8069 0.282|C -0.3465 -0.4384 0.998,3-1|C 0.8248 -0.3758 0.0412,0-2,2-1,4-1|C 3.0372 0.7432 -0.2193,2-1|C -2.3911 0.1058 -0.3031,1-2,3-1|H -0.5046 0.5278 1.4875,4-1|H -0.1461 -1.2019 1.7552,4-1|H 1.6466 1.0234 1.3474,2-1|H -1.7448 -1.7957 0.1871,3-1|H 3.2476 1.8152 -0.2127,6-1|H 2.9828 0.3794 -1.2481,6-1|H 3.8274 0.2133 0.3182,6-1|H -3.2285 -0.4135 -0.7977,7-1',
  '2-formamidoacetamide|C3H6N2O2|232267|3d|13|12|O 1.4674 0.9117 0.8753|O -2.1129 -0.9656 0.482|N -0.9352 0.8048 -0.495|N 2.0852 -1.0803 -0.0923|C 0.19 0.078 -1.0054,2-1|C 1.2836 0.0336 0.0368,0-2,3-1,4-1|C -1.9781 0.2178 0.1986,1-2,2-1|H -0.1248 -0.9334 -1.2818,4-1|H 0.5653 0.5969 -1.8921,4-1|H -0.96 1.8101 -0.639,2-1|H 2.8692 -1.2324 0.5336,3-1|H 1.9303 -1.7851 -0.806,3-1|H -2.723 0.976 0.4913,6-1',
  '2-formamidoacetic acid methyl ester|C4H7NO3|4108322|3d|15|14|O 1.0096 0.7694 -0.3199|O 1.9055 -1.1368 0.6058|O -2.3329 0.5126 1.0284|N -1.276 -0.3246 -0.8839|C -0.3327 -1.2052 -0.2573,3-1|C 0.9842 -0.5371 0.0617,0-1,1-2,4-1|C 2.2268 1.4727 -0.0497,0-1|C -2.1844 0.4489 -0.1851,2-2,3-1|H -0.7611 -1.5849 0.6752,4-1|H -0.1454 -2.0302 -0.9502,4-1|H -1.2635 -0.2534 -1.8972,3-1|H 2.111 2.5005 -0.4037,6-1|H 3.0597 1.0081 -0.586,6-1|H 2.4219 1.4919 1.0268,6-1|H -2.7998 1.0444 -0.8794,7-1',
  '2-formamidoacetic acid|C3H5NO3|75606|3d|12|11|O 1.0489 -1.1478 -0.6544|O 2.3879 0.145 0.6432|O -2.1277 -0.4507 0.9487|N -0.904 0.5774 -0.7604|C 0.2344 1.0068 -5.0E-4,3-1|C 1.3348 -0.0221 0.0402,0-1,1-2,4-1|C -1.9743 -0.1085 -0.2168,2-2,3-1|H -0.0781 1.2196 1.0264,4-1|H 0.6213 1.9135 -0.4737,4-1|H -0.9156 0.7744 -1.7569,3-1|H -2.724 -0.3333 -0.9934,6-1|H 1.7799 -1.8007 -0.6129,0-1',
  '2-formamidoacrylamide|C4H6N2O2|23194580|3d|14|13|O -0.9474 1.248 1.1191|O 1.8816 0.8997 0.0109|N 0.8465 -1.2016 -0.016|N -0.9675 1.246 -1.169|C -0.4604 -0.8074 0.0081,2-1|C -0.8071 0.6448 0.0574,0-2,3-1,4-1|C -1.4545 -1.7051 0.0022,4-2|C 1.9087 -0.3245 -0.0128,1-2,2-1|H 1.0443 -2.1987 -0.0409,2-1|H -1.256 -2.7719 -0.0275,6-1|H -2.4948 -1.396 0.0272,6-1|H -0.853 0.7398 -2.0415,3-1|H -1.2073 2.2292 -1.241,3-1|H 2.863 -0.8769 -0.0371,7-1',
  '2-formamidoacrylic acid|C4H5NO3|14171746|3d|13|12|O 0.8687 1.1788 -1.1991|O 0.8604 1.3671 1.0663|O -1.9137 0.8084 0.0083|N -0.7713 -1.2367 0.0012|C 0.513 -0.7756 0.0323,3-1|C 0.7619 0.6852 0.0576,0-1,1-2,4-1|C 1.5585 -1.6115 0.0417,4-2|C -1.8776 -0.4157 -0.0083,2-2,3-1|H -0.9168 -2.243 -0.0156,3-1|H 1.4237 -2.6885 0.0245,6-1|H 2.5783 -1.2402 0.0671,6-1|H -2.8018 -1.0169 -0.0344,7-1|H 1.0336 2.1459 -1.2008,0-1',
  '2-formamidomalonamide|C4H7N3O3|4202843|3d|17|16|O -1.7863 -1.2731 -1.0077|O 0.1536 1.6785 -1.3212|O 2.763 -0.5427 0.8253|N 0.8727 -0.831 -0.5222|N -2.2583 -0.6969 1.1663|N -0.3551 2.2057 0.8568|C -0.0884 -0.1221 0.2801,3-1|C -1.4402 -0.7729 0.06,0-2,4-1,6-1|C -0.0615 1.3272 -0.1635,1-2,5-1,6-1|C 2.2007 -0.9726 -0.1738,2-2,3-1|H 0.2092 -0.2016 1.3321,6-1|H 0.569 -1.2268 -1.4078,3-1|H -1.9633 -0.2604 2.0337,4-1|H -3.1969 -1.082 1.1473,4-1|H -0.3842 3.2061 0.6903,5-1|H -0.5515 1.8963 1.8033,5-1|H 2.7427 -1.548 -0.9424,9-1',
  '2-formamidopropionamide|C4H8N2O2|23165967|3d|16|15|O -1.869 -1.0756 0.6568|O 2.7554 0.1303 -0.705|N 0.8395 -0.5703 0.4395|N -2.2326 0.2951 -1.15|C -0.0875 0.4196 -0.0428,2-1|C -0.107 1.6396 0.8647,4-1|C -1.465 -0.2196 -0.1266,0-2,3-1,4-1|C 2.1662 -0.6191 0.0633,1-2,2-1|H 0.2324 0.7258 -1.0461,4-1|H -0.4131 1.3717 1.8824,5-1|H 0.8845 2.1004 0.9264,5-1|H -0.8116 2.3922 0.4952,5-1|H 0.5079 -1.2598 1.1086,2-1|H -1.8925 1.0171 -1.7772,3-1|H -3.1781 -0.0367 -1.3089,3-1|H 2.6788 -1.4581 0.5621,7-1',
  '2-formamidopropionic acid|C4H7NO3|79996|3d|15|14|O 2.184 0.3145 1.1453|O 1.9023 -1.0812 -0.6254|O -2.7493 0.1246 0.7052|N -0.8459 -0.5768 -0.4526|C 0.0949 0.4213 0.0519,3-1|C 0.1075 1.63 -0.8742,4-1|C 1.4656 -0.2173 0.1216,0-1,1-2,4-1|C -2.1592 -0.6149 -0.0718,2-2,3-1|H -0.2255 0.7114 1.059,4-1|H -0.885 2.0887 -0.9366,5-1|H 0.813 2.3871 -0.5158,5-1|H 0.4102 1.3499 -1.8897,5-1|H -0.5146 -1.2596 -1.1284,3-1|H -2.6827 -1.4441 -0.5762,7-1|H 3.0799 -0.0804 1.2066,0-1',
  '2-formyl-3-hydroxy-propionitrile|C4H5NO2|11998860|3d|12|11|O -1.6923 -0.771 0.909|O 0.579 1.9593 0.5291|N 1.8945 -1.2862 0.2838|C -0.1308 0.0253 -0.7689|C -1.4581 -0.6797 -0.4922,0-1,3-1|C -0.1937 1.4592 -0.2824,1-2,3-1|C 1.0013 -0.7069 -0.1784,2-3,3-1|H 0.0146 0.0789 -1.8548,3-1|H -2.2931 -0.123 -0.9303,4-1|H -1.4701 -1.6926 -0.9096,4-1|H -0.9971 2.0706 -0.7301,5-1|H -1.0474 -1.397 1.2792,0-1',
  '2-formyl-3-keto-acrylonitrile|C4HNO2|19835826|3d|8|7|O -1.8594 1.4537 -5.0E-4|O 2.591 0.1628 -7.0E-4|N -1.0846 -2.1562 -4.0E-4|C 0.1159 0.1265 0.0013|C -0.6356 1.3989 -1.0E-4,0-2,3-1|C 1.4148 0.1444 2.0E-4,1-2,3-2|C -0.5422 -1.1301 1.0E-4,2-3,3-1|H -0.0195 2.3146 -6.0E-4,4-1',
  '2-formyl-3-keto-propionic acid|C4H4O4|19100435|3d|12|11|O -2.1493 -0.0096 -0.3913|O -1.0253 1.6613 0.6558|O 2.4681 0.3852 0.272|O -0.3733 -2.0446 0.5784|C 0.2306 -0.0045 -0.5949|C -1.0168 0.6512 -0.0358,0-1,1-2,4-1|C 1.4752 0.8127 -0.308,2-2,4-1|C 0.3907 -1.4517 -0.1761,3-2,4-1|H 0.1248 -0.0029 -1.6874,4-1|H 1.4539 1.8511 -0.6833,6-1|H 1.2508 -1.9797 -0.6243,7-1|H -2.9526 0.4201 -0.0275,0-1',
  '2-formyl-3-keto-propionitrile|C4H3NO2|18466567|3d|10|9|O -0.5574 2.0114 0.3586|O 2.2141 -0.519 0.4972|N -2.1351 -1.1139 0.3177|C 0.1047 -0.1119 -0.6296|C 0.2515 1.3555 -0.2903,0-2,3-1|C 1.2687 -0.951 -0.1551,1-2,3-1|C -1.1465 -0.671 -0.0986,2-3,3-1|H 0.0953 -0.1765 -1.7241,3-1|H 1.1568 1.8407 -0.6962,4-1|H 1.2408 -2.0139 -0.4548,5-1',
  '2-formylacrylamide|C4H5NO2|18934227|3d|12|11|O 2.1438 0.0299 -5.0E-4|O -2.073 0.8079 -8.0E-4|N 0.5672 1.682 5.0E-4|C -0.154 -0.6288 3.0E-4|C 0.9616 0.3666 0,0-2,2-1,3-1|C -1.6097 -0.3258 6.0E-4,1-2,3-1|C 0.1641 -1.9319 -1.0E-4,3-2|H -2.2809 -1.2019 0.0014,5-1|H 1.1932 -2.2768 -5.0E-4,6-1|H -0.5935 -2.7099 -1.0E-4,6-1|H -0.4048 1.9721 0.0010,2-1|H 1.2559 2.4273 4.0E-4,2-1',
  '2-formylacrylic acid|C4H4O3|18179204|3d|11|10|O 2.1399 -0.0027 5.0E-4|O 0.5888 1.6531 -2.0E-4|O -2.0685 0.7826 1.0E-4|C -0.1376 -0.6257 -2.0E-4|C 0.8702 0.4636 -3.0E-4,0-1,1-2,3-1|C -1.5993 -0.3493 3.0E-4,2-2,3-1|C 0.2064 -1.9216 -2.0E-4,3-2|H -2.2587 -1.234 5.0E-4,5-1|H 1.2398 -2.252 -5.0E-4,6-1|H -0.5378 -2.7127 0,6-1|H 2.7987 0.7241 9.0E-4,0-1',
  '2-formylacrylohydrazide|C4H6N2O2|22179166|3d|14|13|O -1.218 -1.5662 -0.0015|O 1.3355 1.8814 -0.0029|N -1.183 0.744 -1.0E-4|N -2.5615 0.8363 0.0021,2-1|C 0.9022 -0.4769 0.0017|C -0.5963 -0.5047 -0.0018,0-2,2-1,4-1|C 1.7651 0.7344 0.0023,1-2,4-1|C 1.5559 -1.6483 3.0E-4,4-2|H -0.6547 1.6101 0.0012,2-1|H 2.8528 0.5473 0.0069,6-1|H 1.0374 -2.6018 -0.0018,7-1|H 2.6405 -1.7029 0.0012,7-1|H -2.8187 1.3939 0.8156,3-1|H -2.8213 1.3911 -0.8124,3-1',
  '2-formylacrylonitrile|C4H3NO|20549002|3d|9|8|O 1.5848 -1.2953 1.0E-4|N -2.0598 -0.8644 -3.0E-4|C 0.0917 0.562 0|C 1.4283 -0.0798 -2.0E-4,0-2,2-1|C 0.0485 1.8993 0,2-2|C -1.0934 -0.2218 4.0E-4,1-3,2-1|H 2.2929 0.6057 -5.0E-4,3-1|H 0.949 2.5054 -3.0E-4,4-1|H -0.8973 2.4334 2.0E-4,4-1',
  '2-formyliminopropionic acid|C4H5NO3|20651849|3d|13|12|O 2.3288 0.3922 -0.8021|O 1.8043 -1.3409 0.612|O -3.1014 -0.5215 0.0117|N -0.8218 -0.3995 -0.2745|C 0.1864 0.3283 0.0854,3-2|C 0.1572 1.7412 0.5927,4-1|C 1.533 -0.3292 -0.0013,0-1,1-2,4-1|C -2.0865 0.1294 -0.2239,2-2,3-1|H -7.0E-4 2.4238 -0.2466,5-1|H -0.6473 1.8655 1.3226,5-1|H 1.1017 1.994 1.0826,5-1|H -2.183 1.2074 -0.4398,7-1|H 3.2282 0.0076 -0.8766,0-1',
  '2-formyloxyacetic acid|C3H4O4|22928613|3d|11|10|O 0.8155 -0.675 0.0106|O -2.2946 1.0888 0.0099|O -1.8617 -1.1472 -0.0083|O 2.6907 0.683 -0.0087|C -0.0346 0.4545 -0.0084,0-1|C -1.4711 0.0105 -0.0030,1-1,2-2,4-1|C 2.1559 -0.4146 0.0080,0-1,3-2|H 0.1435 1.0628 0.8849,4-1|H 0.1445 1.0356 -0.9194,4-1|H 2.6984 -1.3723 0.0244,6-1|H -3.2401 0.8272 0.0142,1-1',
  '2-formyloxypropionic acid|C4H6O4|347469|3d|14|13|O 0.8794 -1.0612 -0.2704|O -1.5051 1.3031 0.8029|O -0.6366 1.0157 -1.2742|O 1.8663 0.8766 0.5241|C -0.338 -0.7358 0.3836,0-1|C -1.3407 -1.8362 0.0831,4-1|C -0.8189 0.6026 -0.1364,1-1,2-2,4-1|C 1.8937 -0.1648 -0.1128,0-1,3-2|H -0.1552 -0.676 1.4631,4-1|H -1.5103 -1.9292 -0.9957,5-1|H -2.3041 -1.6363 0.5626,5-1|H -0.9664 -2.8046 0.4315,5-1|H 2.7728 -0.5313 -0.6648,7-1|H -1.8219 2.1648 0.4574,1-1',
  '2-formylprop-2-enehydroxamic acid|C4H5NO3|20203950|3d|13|12|O -1.2641 1.5145 0|O -2.5542 -0.838 0.0028|O 1.3902 -1.8528 -0.0013|N -1.1535 -0.7798 -0.0019,1-1|C 0.8908 0.4926 0.0010|C -0.6063 0.4754 -0.0029,0-2,3-1,4-1|C 1.7872 -0.6942 0.0020,2-2,4-1|C 1.51 1.6823 4.0E-4,4-2|H -0.6626 -1.662 -0.0867,3-1|H 2.8691 -0.4764 0.0049,6-1|H 0.9636 2.6201 -0.0017,7-1|H 2.5925 1.7685 0.0018,7-1|H -2.7176 -0.9605 0.9533,1-1',
  '2-glycerylguanidine|C4H11N3O2|19930596|3d|20|19|O 1.6328 0.8755 1.2986|O 3.4571 -0.7186 -0.4034|N -0.82 -0.1856 0.2634|N -2.9396 -1.0221 0.6751|N -2.7668 0.6365 -0.8787|C 1.4804 0.6065 -0.0955,0-1|C 0.0125 0.7594 -0.4877,2-1,5-1|C 2.0345 -0.7849 -0.3845,1-1,5-1|C -2.0909 -0.1667 0.0127,2-2,3-1,4-1|H 2.0761 1.3556 -0.6306,5-1|H -0.3061 1.7836 -0.2568,6-1|H -0.0906 0.592 -1.5666,6-1|H 1.7391 -1.5053 0.385,7-1|H 1.7094 -1.1415 -1.3668,7-1|H 1.2965 1.7731 1.4626,0-1|H 3.7815 -1.6155 -0.5931,1-1|H -2.5888 -1.6775 1.3652,3-1|H -3.9374 -1.025 0.494,3-1|H -2.2945 1.3276 -1.4504,4-1|H -3.7722 0.5614 -0.991,4-1',
  '2-glycyloxyacetic acid|C4H7NO4|10332191|3d|16|15|O 0.0914 0.3244 -0.0037|O 1.5864 -1.4313 0.0105|O -3.3423 -0.7284 -0.0178|O -2.4312 1.3588 0.0143|N 3.6955 0.2923 0.0022|C 2.3616 0.8767 -0.0148,4-1|C -0.9984 -0.6034 0.0074,0-1|C 1.34 -0.2329 -8.0E-4,0-1,1-2,5-1|C -2.303 0.1437 0.0027,2-1,3-2,6-1|H 2.2244 1.4975 0.8753,5-1|H 2.23 1.4803 -0.9175,5-1|H -0.9494 -1.2277 -0.891,6-1|H -0.9472 -1.2114 0.9167,6-1|H 4.3898 1.0385 -0.0082,4-1|H 3.8456 -0.2434 -0.8522,4-1|H -4.2078 -0.2665 -0.022,2-1',
  '2-guanidino-2-hydroxy-acetic acid|C3H7N3O3|45071970|3d|16|15|O -0.5157 -1.7296 -0.2015|O -1.9041 1.474 0.5712|O -2.7288 -0.3103 -0.559|N 0.5424 0.4889 -0.2353|N 2.79 0.9838 -0.5519|N 2.2986 -0.8987 0.6351|C -0.4629 -0.4139 0.3343,0-1,3-1|C 1.7918 0.1851 -0.0462,3-2,4-1,5-1|C -1.8113 0.2207 0.0533,1-1,2-2,6-1|H -0.3633 -0.4925 1.4233,6-1|H -0.4497 -1.6451 -1.168,0-1|H 2.573 1.8222 -1.0798,4-1|H 3.7694 0.7605 -0.4133,4-1|H 1.6974 -1.593 1.0644,5-1|H 3.299 -1.0408 0.7237,5-1|H -2.7785 1.8803 0.3901,1-1',
  '2-guanidino-3-hydroxy-propionic acid|C4H9N3O3|24976197|3d|19|18|O 1.0131 1.8609 1.0785|O 2.6378 -0.4712 -0.925|O 1.6393 -1.5182 0.8228|N -0.7089 -0.2763 0.4417|N -2.984 -0.5675 0.748|N -2.3041 0.1784 -1.2956|C 0.3782 0.1188 -0.4626,3-1|C 0.6527 1.6036 -0.2737,0-1,6-1|C 1.5867 -0.7141 -0.0985,1-1,2-2,6-1|C -1.9107 -0.2144 -0.0356,3-2,4-1,5-1|H 0.164 -0.1208 -1.5098,6-1|H 1.4765 1.9361 -0.9136,7-1|H -0.233 2.2022 -0.5104,7-1|H 1.1793 2.8162 1.1524,0-1|H -2.8539 -0.8791 1.7043,4-1|H -3.9342 -0.5262 0.3962,4-1|H -1.6584 0.5142 -1.9999,5-1|H -3.2855 0.1767 -1.5534,5-1|H 3.4213 -1.012 -0.6882,1-1',
  '2-guanidinoacetamide|C3H8N4O|12690144|3d|16|15|O -2.0162 1.2879 2.0E-4|N 0.521 0.421 -0.0012|N 2.7886 0.9264 0.0020|N 2.217 -1.28 2.0E-4|N -2.8978 -0.8354 0.0036|C -0.5108 -0.6081 -0.0030,1-1|C -1.8584 0.0704 -0.0019,0-2,4-1,5-1|C 1.7565 0.0178 2.0E-4,1-2,2-1,3-1|H -0.4432 -1.2357 0.8933,5-1|H -0.4433 -1.2323 -0.9017,5-1|H 2.6078 1.9244 0.0018,2-1|H 3.7578 0.6281 0.0022,2-1|H 3.211 -1.482 6.0E-4,3-1|H 1.5893 -2.0761 -0.0012,3-1|H -3.8628 -0.5221 0.0068,4-1|H -2.7437 -1.8387 0.0032,4-1',
  '2-guanidinoacetic acid methyl ester|C4H9N3O2|11332686|3d|18|17|O -2.4014 0.7481 0.0027|O -1.5241 -1.3853 -0.0044|N 0.9949 -0.435 -0.0060|N 3.2753 -0.8615 0.0107|N 2.6301 1.3245 0.0026|C -0.0737 0.5614 -0.0152,2-1|C -1.3889 -0.1693 -0.0053,0-1,1-2,5-1|C 2.2133 0.012 0.0018,2-2,3-1,4-1|C -3.7256 0.2051 0.013,0-1|H -0.0259 1.1888 0.8816,5-1|H -0.0278 1.1699 -0.9249,5-1|H -3.8958 -0.3952 -0.8858,8-1|H -4.4344 1.0374 0.0185,8-1|H -3.8817 -0.395 0.9146,8-1|H 3.128 -1.8649 0.0115,3-1|H 4.234 -0.5308 0.0173,3-1|H 3.6167 1.5598 0.0091,4-1|H 1.976 2.099 -0.0043,4-1',
  '2-guanidinoacetic acid|C3H7N3O2|763|3d|15|14|O 2.845 0.8519 0.0118|O 2.0511 -1.2806 -0.0014|N -0.5155 -0.4236 -0.0062|N -2.7823 -0.9325 0.0081|N -2.2141 1.2748 0.0013|C 0.5147 0.6071 -0.0139,2-1|C -1.7516 -0.0223 6.0E-4,2-2,3-1,4-1|C 1.8525 -0.0749 -3.0E-4,0-1,1-2,5-1|H 0.4442 1.2342 0.8815,5-1|H 0.4508 1.2137 -0.9238,5-1|H -2.5999 -1.9302 0.0090,3-1|H -3.752 -0.6357 0.0144,3-1|H -3.2084 1.4754 0.0067,4-1|H -1.5875 2.0717 -0.0048,4-1|H 3.7335 0.4362 0.02,0-1',
  '2-guanidinoacetyl chloride|C3H6ClN3O|20381653|3d|14|13|Cl 3.1649 0.9415 -0.0021|O 1.915 -1.3945 -0.0010|N -0.5667 -0.4304 0.0017|N -2.851 -0.854 -0.0014|N -2.2005 1.3304 -0.0011|C 0.5014 0.5609 0.0030,2-1|C -1.7869 0.0169 -1.0E-4,2-2,3-1,4-1|C 1.8239 -0.1708 8.0E-4,0-1,1-2,5-1|H 0.453 1.1846 -0.8967,5-1|H 0.4539 1.1811 0.9051,5-1|H -2.7062 -1.8579 -0.0011,3-1|H -3.8089 -0.5211 -0.0031,3-1|H -1.5446 2.1034 3.0E-4,4-1|H -3.1866 1.568 -0.0018,4-1',
  '2-guanidinooxyacetamide|C3H8N4O2|20140538|3d|17|16|O 0.04 -0.0672 -2.0E-4|O -2.3364 -1.3136 -0.0026|N 1.1771 0.7544 -0.0010,0-1|N -3.5065 0.668 0.0037|N 3.5067 0.6026 -6.0E-4|N 2.3192 -1.3504 0.0027|C -1.1076 0.768 -0.0015,0-1|C -2.3535 -0.0861 -7.0E-4,1-2,3-1,6-1|C 2.2609 0.0242 2.0E-4,2-2,4-1,5-1|H -1.109 1.399 0.8946,6-1|H -1.1089 1.3965 -0.8994,6-1|H -3.4912 1.683 0.0054,3-1|H -4.4195 0.2256 0.0050,3-1|H 3.6166 1.6108 -0.0027,4-1|H 4.3515 0.0415 -4.0E-4,4-1|H 1.4739 -1.9108 0.0042,5-1|H 3.2058 -1.8429 0.0046,5-1',
  '2-guanidinooxyacetic acid methyl ester|C4H9N3O3|23036909|3d|19|18|O -0.5028 -0.0696 0.0017|O 2.9837 0.6947 -0.0091|O 1.8717 -1.328 0.0167|N -1.6386 0.7538 0.0052,0-1|N -3.9685 0.6057 -0.0010|N -2.784 -1.3491 -0.0135|C 0.6461 0.7637 0.0107,0-1|C 1.8767 -0.1044 0.0071,1-1,2-2,6-1|C -2.7236 0.0255 -0.0028,3-2,4-1,5-1|C 4.2393 0.0077 -0.0151,1-1|H 0.6508 1.39 -0.8877,6-1|H 0.6478 1.3774 0.9177,6-1|H 5.0363 0.7559 -0.0281,9-1|H 4.3265 -0.614 -0.9112,9-1|H 4.3428 -0.5999 0.889,9-1|H -4.0769 1.6142 0.0068,4-1|H -4.8142 0.0459 -0.0062,4-1|H -1.9394 -1.9107 -0.0161,5-1|H -3.6713 -1.8402 -0.0195,5-1',
  '2-guanidinooxyacetic acid|C3H7N3O3|349108|3d|16|15|O 0.0398 -0.0751 -2.0E-4|O -3.4566 0.6967 0.02|O -2.3838 -1.3122 -0.0145|N 1.1747 0.7497 -0.0065,0-1|N 3.5047 0.6042 -0.0031|N 2.3225 -1.3519 0.0145|C -1.1101 0.7569 -0.0091,0-1|C 2.2605 0.0226 0.0014,3-2,4-1,5-1|C -2.3518 -0.0908 -0.0025,1-1,2-2,6-1|H -1.1099 1.3867 0.887,6-1|H -1.1093 1.3712 -0.9159,6-1|H 3.612 1.6127 -0.0129,4-1|H 4.351 0.0454 0.0023,4-1|H 3.2104 -1.8419 0.0192,5-1|H 1.4787 -1.9144 0.0187,5-1|H -4.2829 0.1679 0.0252,1-1',
  '2-guanidinopropionamide|C4H10N4O|21951802|3d|19|18|O -1.3801 0.7631 1.4046|N 0.6843 -0.7105 0.3572|N -2.2152 1.0965 -0.7089|N 2.8613 0.0422 0.6051|N 1.6524 0.9216 -1.1154|C -0.5689 -0.6416 -0.3981,1-1|C -1.2768 -1.9831 -0.3076,5-1|C -1.4095 0.4631 0.2134,0-2,2-1,5-1|C 1.6526 0.0486 -0.0503,1-2,3-1,4-1|H -0.4036 -0.4534 -1.4647,5-1|H -1.4982 -2.2456 0.7332,6-1|H -2.2268 -1.9638 -0.8522,6-1|H -0.6552 -2.7814 -0.7268,6-1|H -2.2352 0.833 -1.6889,2-1|H -2.8283 1.8553 -0.43,2-1|H 3.0159 -0.5518 1.4125,3-1|H 3.6319 0.6281 0.3029,3-1|H 0.8378 1.0938 -1.6921,4-1|H 2.482 1.4606 -1.3409,4-1',
  '2-guanidinopropionic acid|C4H9N3O2|102685|3d|18|17|O 2.7707 -0.3909 0.5947|O 1.8211 1.5492 -0.113|N -0.6083 0.4113 -0.3707|N -2.8658 0.9182 -0.2644|N -2.1617 -0.914 0.8944|C 0.4793 -0.4814 0.0397,2-1|C 0.6259 -1.579 -0.9995,5-1|C 1.7306 0.3573 0.1438,0-1,1-2,5-1|C -1.7919 0.1293 0.075,2-2,3-1,4-1|H 0.3267 -0.8973 1.0417,5-1|H -0.2953 -2.1629 -1.0954,6-1|H 0.8592 -1.1614 -1.9858,6-1|H 1.4345 -2.2689 -0.7361,6-1|H -2.7517 1.7277 -0.8646,3-1|H -3.8005 0.7154 0.0725,3-1|H -3.1281 -1.0254 1.1829,4-1|H -1.5159 -1.6255 1.2141,4-1|H 3.5923 0.1384 0.6793,0-1',
  '2-hydrazino-2,3-dihydroxy-succinamide|C4H10N4O4|23080808|3d|22|21|O -0.5868 0.4236 -1.5036|O 0.6108 2.0555 0.5683|O -0.8013 -2.1467 -1.0656|O 2.4685 0.6762 -0.8757|N -1.9549 0.604 0.442|N -2.1504 1.967 0.0491,4-1|N -0.8852 -1.9653 1.2147|N 2.3397 -1.0206 0.6659|C -0.6862 0.0944 -0.1145,0-1,4-1|C 0.5643 0.635 0.6303,1-1,8-1|C -0.7951 -1.4417 -0.0568,2-2,6-1,8-1|C 1.8767 0.1188 0.0458,3-2,7-1,9-1|H 0.526 0.3723 1.6938,9-1|H -1.9392 0.5437 1.4595,4-1|H -1.4674 0.2806 -1.8904,0-1|H 0.5637 2.3117 -0.369,1-1|H -1.5004 2.5626 0.5609,5-1|H -3.082 2.2596 0.3412,5-1|H -0.8951 -1.3827 2.0452,6-1|H -0.9582 -2.9666 1.3612,6-1|H 1.8394 -1.4691 1.4266,7-1|H 3.2065 -1.4582 0.3715,7-1',
  '2-hydrazino-2-keto-N,N-dimethyl-acetamide|C4H9N3O2|43164112|3d|18|17|O 0.647 -1.82 -0.2196|O -1.2166 -0.1831 1.5076|N 1.47 0.3744 -0.0447|N -1.6298 0.1212 -0.7846|N -2.9432 0.5089 -0.6251,3-1|C 0.4997 -0.6217 -0.01,0-2,2-1|C 2.8456 0.0208 -0.3616,2-1|C 1.2185 1.7902 0.2071,2-1|C -0.8913 -0.1907 0.3309,1-2,3-1,5-1|H 3.1506 0.5624 -1.2618,6-1|H 2.9546 -1.0524 -0.5382,6-1|H 3.4866 0.3106 0.4761,6-1|H 1.8598 2.1173 1.0309,7-1|H 0.1802 1.9958 0.4702,7-1|H 1.4716 2.3537 -0.6958,7-1|H -1.2521 0.0712 -1.7256,3-1|H -3.0307 1.4354 -1.0407,4-1|H -3.5079 -0.1127 -1.2026,4-1',
  '2-hydrazino-2-keto-N-methyl-acetamide|C3H7N3O2|17201937|3d|15|14|O 1.1455 -1.3158 0.7935|O -1.2096 -1.2534 -0.8145|N 1.3946 0.7164 -0.3553|N -1.3807 0.7578 0.3842|N -2.7385 0.9021 0.1923,3-1|C 0.7167 -0.3658 0.1582,0-2,2-1|C -0.7477 -0.3352 -0.1557,1-2,3-1,5-1|C 2.8196 0.8939 -0.2027,2-1|H 0.8829 1.4239 -0.8746,2-1|H 2.9938 1.8572 0.2827,7-1|H 3.2709 0.9033 -1.1978,7-1|H 3.2574 0.0913 0.3958,7-1|H -0.8924 1.4633 0.9269,3-1|H -2.88 1.8089 -0.251,4-1|H -3.1624 0.9718 1.1165,4-1',
  '2-hydrazino-2-keto-acetamide|C2H5N3O2|68200|3d|12|11|O 0.4919 -1.411 -0.6333|O -1.8622 -0.5864 0.7718|N 1.1764 0.6209 0.3223|N 2.5261 0.356 0.2247,2-1|N -1.472 1.239 -0.6207|C 0.282 -0.3184 -0.1303,0-2,2-1|C -1.1422 0.0998 0.0655,1-2,4-1,5-1|H 0.8863 1.5023 0.7341,2-1|H 2.9392 1.1177 -0.3119,3-1|H 2.9117 0.4331 1.165,3-1|H -0.8007 1.7402 -1.1941,4-1|H -2.4101 1.6228 -0.5772,4-1',
  '2-hydrazino-2-keto-acetic acid ethyl ester|C4H8N2O3|2786935|3d|17|16|O -1.2556 0.2991 5.0E-4|O -0.15 -1.7325 0.0011|O 0.9869 1.5445 0.0020|N 2.2227 -0.4374 -6.0E-4|N 3.4479 0.196 -0.0030,3-1|C -2.5252 -0.361 -0.0010,0-1|C -3.6229 0.6816 -0.0018,5-1|C -0.1817 -0.5166 0.0013,0-1,1-2|C 1.078 0.3262 0.0016,2-2,3-1,7-1|H -2.6099 -0.9885 -0.8954,5-1|H -2.6117 -0.9891 0.8927,5-1|H -4.6098 0.2105 -0.0030,6-1|H -3.5407 1.3282 0.878,6-1|H -3.5388 1.329 -0.881,6-1|H 2.2048 -1.4523 -0.0017,3-1|H 3.9556 -0.1448 -0.8183,4-1|H 3.9592 -0.1458 0.8097,4-1',
  '2-hydrazino-2-keto-acetic acid methyl ester|C3H6N2O3|11355473|3d|14|13|O -1.6376 0.6204 -4.0E-4|O 0.7577 1.5386 0.0013|O -0.8283 -1.5463 0.0013|N 1.7028 -0.5973 -2.0E-4|N 3.0048 -0.1424 -0.0023,3-1|C 0.6767 0.3195 0.0014,1-2,3-1|C -0.6889 -0.3379 0.0011,0-1,2-2,5-1|C -2.9873 0.1454 -0.0021,0-1|H 1.5425 -1.5997 -8.0E-4,3-1|H -3.1821 -0.4459 0.8977,7-1|H -3.1797 -0.4463 -0.9023,7-1|H -3.6532 1.0125 -0.0032,7-1|H 3.4599 -0.5512 -0.8175,4-1|H 3.4629 -0.5525 0.8105,4-1',
  '2-hydrazino-2-keto-acetic acid|C2H4N2O3|222877|3d|11|10|O 2.0339 0.7351 1.0E-4|O -0.4188 1.5411 -1.0E-4|O 1.3501 -1.4462 -1.0E-4|N -1.2463 -0.644 0|N -2.5716 -0.262 1.0E-4,3-1|C -0.2728 0.3282 0,1-2,3-1|C 1.1255 -0.2523 1.0E-4,0-1,2-2,5-1|H -1.0308 -1.636 1.0E-4,3-1|H -3.0046 -0.6957 0.8144,4-1|H -3.0049 -0.6966 -0.8136,4-1|H 2.9534 0.3934 0,0-1',
  '2-hydrazino-2-keto-ethanehydroxamic acid|C2H5N3O3|12432501|3d|13|12|O 1.0368 -1.1463 1.0117|O -2.8316 0.658 0.2364|O -1.0605 -0.9045 -1.1919|N 1.4911 0.6474 -0.4337|N -1.4735 0.5728 0.5693,1-1|N 2.8437 0.7068 -0.1627,3-1|C 0.7142 -0.2954 0.1978,0-2,3-1|C -0.7203 -0.2389 -0.227,2-2,4-1,6-1|H 1.111 1.307 -1.1051,3-1|H -1.1423 1.1471 1.3363,4-1|H 3.2386 -0.2091 -0.3722,5-1|H 2.9491 0.8436 0.8418,5-1|H -2.9926 1.6021 0.403,1-1',
  '2-hydrazino-2-methyl-propionaldehyde|C4H10N2O|17888127|3d|17|16|O 2.1085 -0.8218 -0.0016|N -0.6089 -1.0018 -0.0408|N -1.9811 -0.9267 -0.0038,1-1|C -0.0377 0.3436 7.0E-4,1-1|C -0.5011 1.0576 1.2694,3-1|C -0.4588 1.1175 -1.2474,3-1|C 1.479 0.2316 0.0234,0-2,3-1|H -1.5684 1.3055 1.2624,4-1|H -0.291 0.4629 2.1671,4-1|H 0.038 2.0051 1.3952,4-1|H -1.5363 1.3127 -1.2876,5-1|H 0.0437 2.0919 -1.2861,5-1|H -0.1753 0.5834 -2.1628,5-1|H -0.2712 -1.5527 0.748,1-1|H 2.0215 1.1934 0.063,6-1|H -2.312 -0.81 0.9533,2-1|H -2.3822 -1.8078 -0.3223,2-1',
  '2-hydrazino-2-methyl-propionic acid|C4H10N2O2|211172|3d|18|17|O 2.1282 0.7127 -0.0237|O 1.5057 -1.4637 -0.0049|N -1.1362 -0.9201 -0.0344|N -2.4768 -0.4377 -0.0119,2-1|C -0.2385 0.2379 0.0067,2-1|C -0.4943 1.1103 -1.227,4-1|C -0.4859 1.0382 1.2868,4-1|C 1.1978 -0.2776 0.0083,0-1,1-2,4-1|H -0.3664 0.5354 -2.1525,5-1|H -1.4928 1.5614 -1.2407,5-1|H 0.2207 1.9407 -1.275,5-1|H -0.4002 0.4049 2.1785,6-1|H 0.2594 1.8349 1.4012,6-1|H -1.4643 1.5307 1.3095,6-1|H -0.984 -1.5156 0.7793,2-1|H -3.0954 -1.181 -0.3342,3-1|H -2.7585 -0.2512 0.9503,3-1|H 3.0415 0.3553 -0.0441,0-1',
  '2-hydrazino-2-methyl-propionitrile|C4H9N3|19920797|3d|16|15|N -1.1412 -0.3753 0.7272|N -1.2401 -1.6242 0.0489,0-1|N 2.1781 -0.7177 -0.0124|C -0.181 0.4597 -6.0E-4,0-1|C -0.0766 1.8276 0.6843,3-1|C -0.6783 0.6304 -1.4407,3-1|C 1.1391 -0.2005 -0.0066,2-3,3-1|H -1.0427 2.3458 0.6946,4-1|H 0.262 1.7312 1.7233,4-1|H 0.6424 2.4762 0.1692,4-1|H -1.6989 1.0314 -1.4717,5-1|H -0.6583 -0.297 -2.0259,5-1|H -0.0413 1.3409 -1.9835,5-1|H -2.0558 0.0762 0.7209,0-1|H -0.4471 -2.214 0.2997,1-1|H -2.0627 -2.1195 0.3917,1-1',
  '2-hydrazinoacetaldehyde|C2H6N2O|18358421|3d|11|10|O 1.8518 -0.6654 0.0019|N -0.8654 -0.4541 -0.0087|N -2.2557 -0.1258 0.0075,1-1|C -0.1013 0.7823 -0.0046,1-1|C 1.3706 0.463 0.0040,0-2,3-1|H -0.3 1.3787 -0.9022,3-1|H -0.314 1.3875 0.8841,3-1|H -0.6487 -0.9884 0.8325,1-1|H 2.0338 1.3457 0.0109,4-1|H -2.5113 0.2983 -0.8838,2-1|H -2.7956 -0.9881 0.0686,2-1',
  '2-hydrazinoacetamide|C2H7N3O|20792|3d|13|12|O -1.2406 -1.2515 -0.0621|N 1.3335 -0.3771 0.2018|N 2.6245 0.2029 0.0119,1-1|N -2.0179 0.8983 0.1653|C 0.3327 0.5677 -0.2719,1-1|C -1.0323 -0.0403 -0.0451,0-2,3-1,4-1|H 0.4054 1.5224 0.2634,4-1|H 0.4371 0.7556 -1.347,4-1|H 1.1969 -0.556 1.1965,1-1|H 2.7401 0.9912 0.6483,2-1|H 3.3331 -0.4784 0.2814,2-1|H -2.9794 0.6167 0.3262,3-1|H -1.8307 1.8958 0.1639,3-1',
  '2-hydrazinoacetic acid ethyl ester|C4H10N2O2|12509|3d|18|17|O -1.1509 -0.444 0.0034|O 0.0062 1.5507 -0.0014|N 2.3894 0.2319 0.0016|N 3.5185 -0.6418 -0.0129,2-1|C 1.1815 -0.5816 0.0146,2-1|C -2.389 0.274 -0.0049,0-1|C -0.022 0.3275 0.0043,0-1,1-2,4-1|C -3.5336 -0.7167 -0.0047,5-1|H 1.1314 -1.2249 -0.872,4-1|H 1.1382 -1.1915 0.9243,4-1|H -2.4488 0.9089 0.8862,5-1|H -2.4417 0.9004 -0.9023,5-1|H -4.4977 -0.2006 -0.011,7-1|H -3.4771 -1.371 -0.8809,7-1|H -3.484 -1.3627 0.878,7-1|H 2.4083 0.8092 -0.8388,2-1|H 3.562 -1.1262 -0.9092,3-1|H 4.368 -0.0813 0.0422,3-1',
  '2-hydrazinoacetic acid methyl ester|C3H8N2O2|437107|3d|15|14|O -1.5684 -0.7614 0|O -0.6866 1.3693 2.0E-4|N 1.8507 0.3785 0.0031|N 3.0858 -0.3374 -0.012,2-1|C 0.7615 -0.5881 0.0132,2-1|C -0.552 0.1532 0.0035,0-1,1-2,4-1|C -2.8909 -0.2141 -0.0081,0-1|H 0.798 -1.2304 -0.8746,4-1|H 0.7989 -1.2003 0.9217,4-1|H 1.7934 0.955 -0.8362,2-1|H -3.6023 -1.0441 -0.0101,6-1|H -3.0473 0.3847 -0.9104,6-1|H -3.0569 0.3884 0.89,6-1|H 3.1941 -0.8097 -0.9092,3-1|H 3.8532 0.3308 0.0452,3-1',
  '2-hydrazinoacetic acid|C2H6N2O2|84227|3d|12|11|O 2.0549 -0.8551 -0.0090|O 1.1984 1.2492 0.0010|N -1.3418 0.4118 -0.0132|N -2.6231 -0.2196 0.0043,2-1|C -0.3201 -0.6226 0.0048,2-1|C 1.0316 0.0362 0.0121,0-1,1-2,4-1|H -0.3867 -1.2484 -0.8925,4-1|H -0.3995 -1.2454 0.9034,4-1|H -1.2538 1.0006 0.8148,2-1|H -2.7693 -0.6661 0.9093,3-1|H -3.3432 0.4976 -0.0719,3-1|H 2.9285 -0.409 -0.0226,0-1',
  '2-hydrazinoacrylic acid|C3H6N2O2|21946401|3d|13|12|O -1.2626 -1.4737 -8.0E-4|O -2.1261 0.6275 0.0202|N 1.2309 -0.6621 -0.0328|N 2.5546 -0.2915 0.0376,2-1|C 0.2651 0.301 -0.0151,2-1|C -1.162 -0.1225 0.0030,0-1,1-2,4-1|C 0.5002 1.6213 -0.0121,4-2|H 0.9699 -1.6358 0.0666,2-1|H 1.5023 2.0376 -0.0265,6-1|H -0.3042 2.3506 0.0027,6-1|H 3.1092 -0.9721 -0.4798,3-1|H 2.8604 -0.3599 1.0076,3-1|H -2.1971 -1.7721 0.0116,0-1',
  '2-hydrazinobut-3-en-2-ol|C4H10N2O|3027768|3d|17|16|O -0.044 0.528 1.4337|N 1.4221 -0.088 -0.3812|N 1.554 -1.4543 0.0235,1-1|C 0.1036 0.4399 0.0129,0-1,1-1|C 0.0246 1.8852 -0.5008,3-1|C -1.0353 -0.3414 -0.6178,3-1|C -2.025 -0.9694 0.0297,5-2|H 0.1313 1.9459 -1.5902,4-1|H -0.9318 2.3476 -0.2256,4-1|H 0.8039 2.5082 -0.0441,4-1|H 2.158 0.4656 0.0561,1-1|H -1.0386 -0.3982 -1.7057,5-1|H 0.1919 -0.3393 1.8031,0-1|H 2.4021 -1.8366 -0.3932,2-1|H 1.6995 -1.4971 1.0314,2-1|H -2.7882 -1.5027 -0.527,6-1|H -2.0999 -0.9694 1.1107,6-1',
  '2-hydrazinobutan-1-ol|C4H12N2O|20201138|3d|19|18|O 2.0363 1.3198 -0.2675|N -0.4879 -1.2783 0.4078|N 0.07 -2.3665 -0.325,1-1|C 0.0361 -0.0349 -0.1575,1-1|C -0.842 1.1681 0.2356,3-1|C 1.4794 0.1514 0.3222,0-1,3-1|C -2.292 1.0405 -0.2155,4-1|H 0.0275 -0.0696 -1.2568,3-1|H -0.8227 1.3069 1.3242,4-1|H -0.4287 2.084 -0.2041,4-1|H 1.5251 0.2654 1.4114,5-1|H 2.1159 -0.6926 0.0358,5-1|H -0.2263 -1.3566 1.3898,1-1|H -2.353 0.894 -1.2986,6-1|H -2.8446 1.9518 0.0347,6-1|H -2.7941 0.2017 0.2761,6-1|H -0.2232 -3.2404 0.1102,2-1|H -0.3267 -2.3797 -1.2643,2-1|H 2.9454 1.4034 0.0677,0-1',
  '2-hydrazinobutylhydrazine|C4H14N4|18761049|3d|22|21|N -1.5205 -0.8082 -0.5787|N 2.0004 -0.1016 0.4748|N -2.6402 -1.1602 0.2287,0-1|N 3.22 -0.3963 -0.2042,1-1|C -0.4685 -0.2972 0.3058,0-1|C -0.7437 1.1777 0.659,4-1|C 0.8926 -0.5529 -0.3616,1-1,4-1|C -0.74 2.1387 -0.5238,5-1|H -0.4634 -0.8702 1.2459,4-1|H 0.0064 1.521 1.3823,5-1|H -1.7061 1.2689 1.1774,5-1|H 0.9993 -1.6303 -0.5531,6-1|H 0.9279 -0.0508 -1.3377,6-1|H -1.1946 -1.6556 -1.0433,0-1|H -1.4938 1.8649 -1.2679,7-1|H -0.9667 3.153 -0.179,7-1|H 0.2376 2.1692 -1.0135,7-1|H 1.9826 -0.6057 1.3608,1-1|H -3.1197 -0.3145 0.5346,2-1|H -3.3153 -1.6626 -0.3468,2-1|H 3.3039 0.2061 -1.0226,3-1|H 4.0013 -0.1493 0.4019,3-1',
  '2-hydrazinobutyric acid|C4H10N2O2|222621|3d|18|17|O -0.3973 1.7461 0.9488|O -0.1648 1.3128 -1.2658|N -1.0474 -1.3103 -0.2681|N -2.2637 -0.8278 0.2982,2-1|C 0.0547 -0.525 0.2871,2-1|C 1.3992 -1.0543 -0.2213,4-1|C 2.5818 -0.2644 0.3252,5-1|C -0.1624 0.9228 -0.104,0-1,1-2,4-1|H 0.0544 -0.6001 1.3835,4-1|H 1.5154 -2.1059 0.069,5-1|H 1.4352 -1.0198 -1.3176,5-1|H 2.5689 0.7734 -0.0213,6-1|H 3.521 -0.7151 -0.0115,6-1|H 2.5807 -0.2638 1.4198,6-1|H -0.9295 -2.2932 -0.0244,2-1|H -3.0452 -1.3174 -0.1358,3-1|H -2.2986 -1.0703 1.2881,3-1|H -0.5521 2.6714 0.6622,0-1',
  '2-hydrazinobutyronitrile|C4H9N3|18973714|3d|16|15|N 1.2748 -0.8249 0.4624|N 2.3931 -0.5824 -0.3876,0-1|N -0.1049 2.2778 0.1251|C 0.0755 -0.3272 -0.2135,0-1|C -1.1556 -1.0551 0.3484,3-1|C -2.458 -0.6175 -0.313,4-1|C -0.0249 1.1293 -0.0218,2-3,3-1|H 0.1181 -0.551 -1.289,3-1|H -1.2417 -0.8871 1.4303,4-1|H -1.0434 -2.1372 0.2023,4-1|H -2.411 -0.7511 -1.3985,5-1|H -3.2898 -1.2209 0.0651,5-1|H -2.6887 0.431 -0.1017,5-1|H 1.1965 -1.8332 0.5955,0-1|H 2.5958 0.4165 -0.4078,1-1|H 3.2175 -1.0215 0.0205,1-1',
  '2-hydrazinoethane-1,1-diol|C2H8N2O2|21328261|3d|14|13|O -2.04 0.9087 0.0884|O -1.2587 -1.2887 0.2253|N 1.3985 -0.3512 -0.2831|N 2.6273 0.2112 0.1755,2-1|C 0.3107 0.5247 0.1372,2-1|C -1.0378 -0.0047 -0.3432,0-1,1-1,4-1|H 0.2915 0.5935 1.2336,4-1|H 0.4535 1.5444 -0.2445,4-1|H -1.0579 -0.0762 -1.4372,5-1|H 1.4172 -0.4024 -1.3013,2-1|H -2.8029 0.7947 -0.5034,0-1|H -1.8974 -1.7475 -0.3464,1-1|H 2.6703 0.1433 1.1919,3-1|H 3.3986 -0.3572 -0.1723,3-1',
  '2-hydrazinoethanol|C2H8N2O|8017|3d|13|12|O 2.366 0.3485 -0.0060|N -1.2122 -0.5075 0.0014|N -2.3636 0.3371 -0.0077,1-1|C -0.0258 0.3352 0.0139,1-1|C 1.2356 -0.5134 -0.0016,0-1,3-1|H -0.0114 0.9746 0.9064,3-1|H -0.0096 1.0109 -0.852,3-1|H 1.2782 -1.142 -0.8974,4-1|H 1.2909 -1.1541 0.885,4-1|H -1.2164 -1.0908 -0.8346,1-1|H -2.4246 0.8186 -0.9046,2-1|H -3.198 -0.245 0.0529,2-1|H 3.1564 -0.2179 -0.0154,0-1',
  '2-hydrazinoethyl(dimethyl)amine|C4H13N3|120552|3d|20|19|N -1.5399 -0.0327 -0.3264|N 2.1085 0.4908 0.2656|N 3.2377 -0.2862 -0.1311,1-1|C -0.3333 0.6299 0.1675,0-1|C 0.9036 -0.1791 -0.2115,1-1,3-1|C -2.7268 0.7562 0.0016,0-1|C -1.6499 -1.3789 0.2344,0-1|H -0.3753 0.7684 1.2566,3-1|H -0.2571 1.6279 -0.2838,3-1|H 0.9397 -0.3085 -1.3017,4-1|H 0.8824 -1.172 0.2504,4-1|H -2.6587 1.757 -0.4395,5-1|H -2.866 0.8646 1.0835,5-1|H -3.6267 0.292 -0.4173,5-1|H -2.633 -1.8079 0.0038,6-1|H -1.5327 -1.3925 1.3242,6-1|H -0.9333 -2.0711 -0.2182,6-1|H 2.1769 1.4197 -0.149,1-1|H 3.3444 -0.2388 -1.1441,2-1|H 4.0799 0.1364 0.2574,2-1',
  '2-hydrazinoethyl(methyl)amine|C3H11N3|15120194|3d|17|16|N 1.7792 -0.5188 0.0078|N -1.7991 0.5327 -0.0010|N -2.9981 -0.2409 0.0066,1-1|C 0.6448 0.3984 0.0031,0-1|C -0.6647 -0.3844 -0.0142,1-1,3-1|C 3.0378 0.2129 -0.0024,0-1|H 0.6798 1.0333 0.8975,3-1|H 0.6917 1.0536 -0.8761,3-1|H -0.7016 -1.0118 -0.9148,4-1|H -0.7012 -1.0506 0.8586,4-1|H 1.7343 -1.1237 -0.8118,0-1|H -1.7675 1.1128 0.8368,1-1|H 3.1371 0.8305 -0.901,5-1|H 3.8713 -0.4962 0.0116,5-1|H 3.134 0.85 0.8828,5-1|H -3.0892 -0.7185 0.903,2-1|H -3.7963 0.3899 -0.0548,2-1',
  '2-hydrazinoethylamine|C2H9N3|252504|3d|14|13|N -1.2225 0.5062 -0.0014|N 2.4101 -0.3388 0.0063|N -2.3752 -0.3348 0.0080,0-1|C -0.0375 -0.3446 -0.0142,0-1|C 1.2251 0.512 0.0012,1-1,3-1|H -0.0369 -0.9747 -0.9136,3-1|H -0.0371 -1.0102 0.8597,3-1|H 1.2424 1.1556 0.8884,4-1|H 1.256 1.1606 -0.8814,4-1|H -1.2235 1.0881 0.8356,0-1|H 2.4099 -0.9233 0.8413,1-1|H 3.244 0.244 0.0661,1-1|H -2.4384 -0.8154 0.9051,2-1|H -3.2082 0.2492 -0.0539,2-1',
  '2-hydrazinoethylhydrazine|C2H10N4|12347012|3d|16|15|N 1.7867 -0.534 -0.0050|N -1.7867 0.534 -0.0051|N 2.9892 0.2339 0.0191,0-1|N -2.9892 -0.2338 0.0191,1-1|C 0.6566 0.3884 -0.014,0-1|C -0.6566 -0.3885 -0.014,1-1,4-1|H 0.6928 1.0432 0.8673,4-1|H 0.6999 1.0269 -0.9063,4-1|H -0.7 -1.0271 -0.9064,5-1|H -0.6929 -1.0433 0.8672,5-1|H 1.7476 -1.1239 0.8254,0-1|H -1.7475 1.1239 0.8255,1-1|H 3.0772 0.7 0.9217,2-1|H 3.7848 -0.3998 -0.0455,2-1|H -3.0772 -0.6999 0.9218,3-1|H -3.7848 0.4 -0.0455,3-1',
  '2-hydrazinomalonic acid|C3H6N2O4|18943176|3d|15|14|O 0.7676 -1.9566 0.71|O -2.3125 0.8576 0.2398|O 2.0172 -0.6534 -0.6662|O -1.7526 -1.1914 -0.5519|N 0.3297 1.4461 -0.4157|N 1.33 2.1684 0.3006,4-1|C -0.0086 0.2522 0.3532,4-1|C 1.0498 -0.7911 0.0686,0-1,2-2,6-1|C -1.4206 -0.1317 -0.0383,1-1,3-2,6-1|H -0.0157 0.4414 1.4356,6-1|H -0.4887 2.0521 -0.48,4-1|H 2.2121 1.6588 0.26,5-1|H 1.5013 3.0529 -0.1762,5-1|H 1.4348 -2.6496 0.518,0-1|H -3.2256 0.6088 -0.0184,1-1',
  '2-hydrazinooxyacetic acid|C2H6N2O3|20533081|3d|13|12|O 0.8316 0.2562 0.0896|O -2.5922 -0.7803 -0.0969|O -1.6803 1.3029 0.0305|N 2.0643 -0.5164 0.1254,0-1|N 3.1812 0.3114 -0.1697,3-1|C -0.2512 -0.6621 0.03,0-1|C -1.5535 0.0883 -0.0090,1-1,2-2,5-1|H -0.1711 -1.2658 -0.8811,5-1|H -0.2467 -1.2993 0.9216,5-1|H 2.1074 -0.7538 1.1166,3-1|H 4.0329 -0.244 -0.101,4-1|H 3.1196 0.6147 -1.1405,4-1|H -3.4561 -0.3163 -0.1246,1-1',
  '2-hydrazinopropane-1,2-diol|C3H10N2O2|22671106|3d|17|16|O -0.0482 -0.1718 1.427|O 2.175 0.7428 0.0055|N -1.3801 -0.2297 -0.5838|N -2.1414 0.8109 0.037,2-1|C -0.029 -0.2934 6.0E-4,0-1,2-1|C 0.8714 0.8195 -0.5646,1-1,4-1|C 0.5523 -1.6783 -0.3217,4-1|H 0.4735 1.8086 -0.3123,5-1|H 0.9656 0.7437 -1.6535,5-1|H -0.0871 -2.4742 0.0792,6-1|H 1.5332 -1.8145 0.1479,6-1|H 0.6599 -1.8334 -1.4007,6-1|H -1.3164 -0.0531 -1.5858,2-1|H -0.6938 -0.8188 1.7589,0-1|H -3.0586 0.8537 -0.4055,3-1|H -2.3141 0.5644 1.0109,3-1|H 2.6989 1.4638 -0.3835,1-1',
  '2-hydrazinopropane-1,3-diol|C3H10N2O2|11170933|3d|17|16|O 0.0367 -1.8371 -0.5605|O -2.403 0.4274 0.3021|N 1.1878 0.7787 -0.4947|N 2.3487 0.5178 0.29,2-1|C 0.0127 0.4173 0.3005,2-1|C 0.0779 -1.0723 0.638,0-1,4-1|C -1.2607 0.7681 -0.4754,1-1,4-1|H -8.0E-4 0.9796 1.2446,4-1|H -0.786 -1.3667 1.2435,5-1|H 0.9658 -1.3599 1.2106,5-1|H -1.3011 1.8436 -0.6814,6-1|H -1.3193 0.2336 -1.4299,6-1|H 1.1559 1.7706 -0.7282,2-1|H 3.1761 0.6968 -0.2773,3-1|H 2.3931 1.1802 1.0639,3-1|H 0.8062 -1.5783 -1.0959,0-1|H -3.1862 0.672 -0.2199,1-1',
  '2-hydrazinopropionaldehyde|C3H8N2O|21624664|3d|14|13|O 1.9606 -0.7979 0.2376|N -0.755 -0.721 0.2943|N -2.1151 -0.7387 -0.1368,1-1|C -0.0796 0.3875 -0.371,1-1|C -0.4258 1.7154 0.2871,3-1|C 1.4149 0.1546 -0.3112,0-2,3-1|H -0.3269 0.4211 -1.4405,3-1|H -0.1462 1.7246 1.3473,4-1|H -1.4945 1.9419 0.2125,4-1|H 0.1198 2.5358 -0.1931,4-1|H -0.7226 -0.5959 1.3055,1-1|H 2.0262 0.9169 -0.8262,5-1|H -2.1551 -1.0222 -1.1155,2-1|H -2.614 -1.4616 0.3803,2-1',
  '2-hydrazinopropionic acid methyl ester|C4H10N2O2|19907602|3d|18|17|O 1.6537 0.5643 -0.368|O 0.8548 -1.4209 0.4873|N -1.7156 -0.6316 0.1464|N -2.9361 -0.2358 -0.476,2-1|C -0.6832 0.3352 -0.2221,2-1|C -0.8398 1.5987 0.6132,4-1|C 0.6712 -0.3038 0.0214,0-1,1-2,4-1|C 2.9952 0.0938 -0.2022,0-1|H -0.7295 0.5648 -1.2952,4-1|H -0.7158 1.3927 1.683,5-1|H -0.0829 2.3433 0.3422,5-1|H -1.818 2.0693 0.4669,5-1|H -1.8399 -0.6461 1.1581,2-1|H -2.8636 -0.3789 -1.483,3-1|H -3.6813 -0.8566 -0.1624,3-1|H 3.6751 0.8768 -0.5484,7-1|H 3.1585 -0.8049 -0.8045,7-1|H 3.1984 -0.1057 0.8543,7-1',
  '2-hydrazinopropionic acid|C3H8N2O2|122757|3d|15|14|O 2.0505 0.7101 -0.4015|O 1.4141 -1.3205 0.3952|N -1.2246 -0.7508 0.0313|N -2.5393 -0.2633 -0.229,2-1|C -0.2732 0.3077 -0.3013,2-1|C -0.5509 1.536 0.5547,4-1|C 1.1234 -0.2192 -0.0493,0-1,1-2,4-1|H -0.3401 0.5552 -1.3689,4-1|H 0.2099 2.3077 0.3904,5-1|H -1.5166 2.0003 0.3284,5-1|H -0.5271 1.294 1.6242,5-1|H -1.0516 -1.5669 -0.5553,2-1|H -2.6679 -0.1501 -1.2342,3-1|H -3.215 -0.9692 0.0605,3-1|H 2.9651 0.3888 -0.2514,0-1',
  '2-hydrazinopropionitrile|C3H7N3|20443121|3d|13|12|N -1.2549 -0.0227 0.4685|N -1.8039 -1.1539 -0.2045,0-1|N 2.0241 -0.9441 0.1238|C -0.1396 0.4835 -0.328,0-1|C 0.1044 1.9504 0.0138,3-1|C 1.07 -0.3132 -0.0736,2-3,3-1|H -0.3798 0.4474 -1.3998,3-1|H 0.3532 2.0841 1.0737,4-1|H 0.9401 2.3531 -0.5705,4-1|H -0.7784 2.5613 -0.2067,4-1|H -1.9823 0.6899 0.5269,0-1|H -1.1557 -1.938 -0.1369,1-1|H -2.6466 -1.451 0.286,1-1',
  '2-hydrazinopropylamine|C3H11N3|13183614|3d|17|16|N 1.1911 -0.7033 0.2719|N -2.4369 -0.0209 -0.2305|N 2.3633 -0.0882 -0.2566,0-1|C 0.0278 0.0193 -0.2449,0-1|C -1.2463 -0.679 0.2365,1-1,3-1|C 0.1009 1.472 0.2236,3-1|H 0.0359 8.0E-4 -1.344,3-1|H -1.2546 -1.7191 -0.1119,4-1|H -1.2681 -0.7107 1.3327,4-1|H 0.1401 1.5393 1.3173,5-1|H 0.9689 2.0044 -0.1803,5-1|H -0.7773 2.0376 -0.1069,5-1|H 1.1578 -1.6765 -0.0301,0-1|H -3.2601 -0.5456 0.0613,1-1|H -2.4531 -0.0061 -1.2492,1-1|H 3.1825 -0.5354 0.1528,2-1|H 2.4202 -0.2673 -1.2589,2-1',
  '2-hydrazinosuccinic acid|C4H8N2O4|124897|3d|18|17|O -0.9566 -1.8254 0.6992|O 2.9429 0.352 -0.7616|O -0.9147 -1.1401 -1.4629|O 2.0698 -0.4822 1.167|N -1.6572 1.3548 -0.1037|N -2.8581 0.8145 0.4427,4-1|C -0.5455 0.4978 0.3086,4-1|C 0.7798 1.0823 -0.1956,6-1|C -0.829 -0.8795 -0.27,0-1,2-2,6-1|C 1.9687 0.2257 0.1764,1-1,3-2,7-1|H -0.5024 0.4272 1.4042,6-1|H 0.9483 2.0828 0.2192,7-1|H 0.7478 1.1676 -1.2898,7-1|H -1.5187 2.2986 0.2562,4-1|H -2.8545 0.9317 1.4557,5-1|H -3.6487 1.3602 0.1025,5-1|H -1.1278 -2.7142 0.3211,0-1|H 3.7301 -0.1924 -0.5466,1-1',
  '2-hydrazono-3,4-dihydroxy-butyraldehyde hydrazone|C4H10N4O2|314430|3d|20|19|O -0.3039 0.9472 -1.8244|O -2.0393 1.2055 1.3598|N -0.3629 -1.7937 0.2733|N 2.215 -0.0718 -0.1849|N -1.54 -2.2606 -0.1757,2-1|N 3.3131 0.4256 0.4139,3-1|C -1.0047 0.4657 -0.6874,0-1|C -1.3341 1.6511 0.211,1-1,6-1|C -0.1222 -0.5415 0.0369,2-2,6-1|C 1.179 -0.0275 0.5775,3-2,8-1|H -1.9348 0.0076 -1.0331,6-1|H -0.4318 2.1837 0.5309,7-1|H -1.9578 2.3715 -0.3299,7-1|H 1.1446 0.3546 1.613,9-1|H -0.1921 0.1995 -2.4363,0-1|H -2.2357 1.9918 1.8971,1-1|H -2.3099 -1.7358 0.2382,4-1|H -1.6521 -3.226 0.1295,4-1|H 4.0319 0.5953 -0.287,5-1|H 3.1143 1.3151 0.8704,5-1',
  '2-hydrazonomalononitrile|C3H2N4|6857583|3d|9|8|N -0.2072 1.3622 0.0083|N -1.5201 1.6705 -0.0059,0-1|N 2.6649 -0.3074 -0.0015|N -1.6778 -1.78 8.0E-4|C 0.1049 0.1077 -0.0011,0-2|C 1.5198 -0.1199 -0.0010,2-3,4-1|C -0.8845 -0.933 4.0E-4,3-3,4-1|H -1.9792 1.2451 -0.8108,1-1|H -1.6226 2.6786 -0.1097,1-1',
  '2-hydrazonopropionaldehyde hydrazone|C3H8N4|257437|3d|15|14|N -1.0763 -0.864 0.101|N 1.6454 -0.4461 -0.2085|N -2.4082 -0.9706 -0.0536,0-1|N 2.9474 -0.1766 0.0014,1-1|C -0.6053 0.3428 0.0522,0-2|C -1.378 1.6225 -0.1136,4-1|C 0.875 0.4919 0.2212,1-2,4-1|H -1.8745 1.869 0.8289,5-1|H -2.1251 1.5208 -0.9052,5-1|H -0.7081 2.4434 -0.3848,5-1|H 1.2088 1.4228 0.7133,6-1|H -2.899 -0.364 0.6021,2-1|H -2.6935 -1.9259 0.1546,2-1|H 3.179 0.7739 -0.285,3-1|H 3.517 -0.811 -0.5552,3-1',
  '2-hydroperoxy-2-methoxy-propane|C4H10O3|11170932|3d|17|16|O -0.9108 0.3139 -0.7658|O 0.8468 0.3721 0.8787|O 1.5404 1.3461 0.0477,1-1|C 0.0478 -0.4331 -0.0023,0-1,1-1|C 0.9698 -1.128 -1.0122,3-1|C -0.6282 -1.5083 0.8561,3-1|C -1.8657 1.0374 -0.0023,0-1|H 1.413 -0.4082 -1.7096,4-1|H 0.4115 -1.8451 -1.6246,4-1|H 1.7924 -1.6493 -0.5112,4-1|H 0.1138 -2.1638 1.3257,5-1|H -1.3209 -2.1152 0.2638,5-1|H -1.199 -1.0569 1.6751,5-1|H -2.5753 0.3562 0.4748,6-1|H -2.4263 1.6822 -0.685,6-1|H -1.3821 1.6687 0.7481,6-1|H 0.9304 2.0817 0.2261,2-1',
  '2-hydroperoxy-2-methyl-propan-1-ol|C4H10O3|15308860|3d|17|16|O 0.6943 0.4782 -0.9093|O -1.97 0.744 -0.0089|O 1.2433 1.5432 -0.0911,0-1|C 0.1432 -0.4538 0.0248,0-1|C -0.9425 0.2537 0.8453,1-1,3-1|C -0.4608 -1.6169 -0.7643,3-1|C 1.2926 -0.9484 0.9035,3-1|H -1.4043 -0.4427 1.5537,4-1|H -0.5614 1.0993 1.4265,4-1|H 0.3112 -2.124 -1.3549,5-1|H -0.9284 -2.3543 -0.1039,5-1|H -1.2091 -1.2663 -1.4837,5-1|H 1.6924 -0.1615 1.5523,6-1|H 2.1274 -1.3091 0.2916,6-1|H 0.9645 -1.7668 1.554,6-1|H -1.5532 1.3456 -0.6491,1-1|H 0.5871 2.2142 -0.3459,2-1',
  '2-hydroperoxy-2-methyl-propane|C4H10O2|6410|3d|16|15|O 0.7057 -3.0E-4 0.9104|O 1.9032 3.0E-4 0.0902,0-1|C -0.3771 0 -0.0207,0-1|C -0.2733 -1.2542 -0.8874,2-1|C -1.6753 -0.0085 0.7835,2-1|C -0.2831 1.2627 -0.876,2-1|H -0.1883 -2.1523 -0.2649,3-1|H -1.1547 -1.3633 -1.529,3-1|H 0.6042 -1.2411 -1.5432,3-1|H -1.7308 0.8653 1.4427,4-1|H -1.7249 -0.8897 1.4334,4-1|H -2.5557 -0.0080 0.1326,4-1|H 0.6042 1.2694 -1.5184,5-1|H -1.1579 1.3635 -1.5278,5-1|H -0.2199 2.1564 -0.2446,5-1|H 2.1642 -0.9141 0.2935,1-1',
  '2-hydroperoxy-2-methyl-propionic acid|C4H8O4|12369568|3d|16|15|O -1.0491 0.9365 -0.0467|O 2.1071 -0.7624 -0.0196|O 1.5304 1.4251 -0.0040|O -2.4183 0.4552 -0.0307,0-1|C -0.2448 -0.2419 0.0118,0-1|C -0.5557 -1.0878 -1.2194,4-1|C -0.5677 -0.9704 1.313,4-1|C 1.198 0.2457 -0.0043,1-1,2-2,4-1|H 0.1186 -1.948 -1.2933,5-1|H -1.5786 -1.4792 -1.2158,5-1|H -0.4431 -0.4963 -2.1357,5-1|H -0.4606 -0.2971 2.1716,6-1|H 0.1061 -1.8199 1.47,6-1|H -1.592 -1.3575 1.3371,6-1|H 3.0279 -0.4246 -0.0298,1-1|H -2.6156 0.6837 -0.9552,3-1',
  '2-hydroperoxy-2-methyl-propionitrile|C4H7NO2|13694440|3d|14|13|O -0.8161 1.0112 -0.0019|O -2.2015 0.5782 -7.0E-4,0-1|N 2.5039 0.4296 -6.0E-4|C -0.0538 -0.1955 3.0E-4,0-1|C -0.405 -0.9913 -1.2564,3-1|C -0.4042 -0.9861 1.2602,3-1|C 1.3766 0.154 -8.0E-4,2-3,3-1|H -1.4399 -1.351 -1.2534,4-1|H -0.288 -0.3745 -2.1558,4-1|H 0.2428 -1.8692 -1.3657,4-1|H -1.4431 -1.3338 1.2649,5-1|H -0.2755 -0.3688 2.1576,5-1|H 0.2356 -1.8701 1.3668,5-1|H -2.3923 0.8504 -0.9147,1-1',
  '2-hydroperoxy-3-hydroxy-2-methyl-propionaldehyde|C4H8O4|10534658|3d|16|15|O 0.5063 -0.5647 0.9666|O 0.1397 2.138 0.1413|O 1.9544 -0.5811 0.8401,0-1|O -2.1703 -0.368 0.715|C 0.0227 -0.2305 -0.325,0-1|C 0.5851 1.1242 -0.755,1-1,4-1|C 0.4587 -1.3298 -1.2884,4-1|C -1.4964 -0.1882 -0.2946,3-2,4-1|H 0.224 1.3956 -1.753,5-1|H 1.6787 1.1563 -0.7795,5-1|H -0.0083 -1.2058 -2.2722,6-1|H 0.1738 -2.3177 -0.9073,6-1|H 1.5431 -1.3486 -1.4424,6-1|H -1.9864 0.0286 -1.2605,7-1|H 0.4526 1.8962 1.0298,1-1|H 2.0505 -1.5455 0.9194,2-1',
  '2-hydroperoxy-3-methoxy-prop-1-ene|C4H8O3|20600549|3d|15|14|O 1.5036 0.012 0.4511|O -1.2995 0.6314 0.6262|O -1.3581 1.644 -0.4044,1-1|C 0.5931 -0.3432 -0.5807,0-1|C -0.7783 -0.4854 0.0010,1-1,3-1|C 2.8259 0.1605 -0.048,0-1|C -1.4867 -1.6193 -0.0451,4-2|H 0.6013 0.4211 -1.3664,3-1|H 0.9194 -1.2873 -1.0344,3-1|H 3.4792 0.4339 0.7849,5-1|H 2.8657 0.956 -0.7984,5-1|H 3.1827 -0.7811 -0.4767,5-1|H -2.4757 -1.6768 0.3973,6-1|H -1.0969 -2.5111 -0.5236,6-1|H -0.6183 2.1776 -0.0664,2-1',
  '2-hydroperoxyacetic acid|C2H4O4|18466526|3d|10|9|O 1.3243 -0.4538 0.0102|O -1.9718 0.9314 0.0077|O -1.2786 -1.2381 -0.0033|O 2.6058 0.2355 -4.0E-4,0-1|C 0.3472 0.5675 -0.0116,0-1|C -1.027 -0.0425 -0.0026,1-1,2-2,4-1|H 0.4609 1.1957 0.8779,4-1|H 0.4625 1.1628 -0.9232,4-1|H -2.8799 0.5603 0.0142,1-1|H 2.7725 0.1206 -0.9516,3-1',
  '2-hydroperoxyacetonitrile|C2H3NO2|23434874|3d|8|7|O 1.0404 0.5318 0|O 2.3753 -0.042 0,0-1|N -2.3386 0.2244 0|C 0.1573 -0.5823 0,0-1|C -1.2344 -0.1319 0,2-3,3-1|H 0.3527 -1.1924 0.8888,3-1|H 0.3517 -1.1932 -0.8885,3-1|H 2.5323 0.0708 -0.9532,1-1',
  '2-hydroperoxyacrylamide|C3H5NO3|20657862|3d|12|11|O -1.2687 0.5856 0.4831|O 2.0312 -0.6305 -0.2853|O -2.2464 0.4368 -0.5728,0-1|N 1.2325 1.4933 0.0633|C -0.2939 -0.35 0.2042,0-1|C 1.0997 0.1273 -0.0319,1-2,3-1,4-1|C -0.5544 -1.6625 0.1393,4-2|H -1.5567 -2.0401 0.3153,6-1|H 0.2124 -2.3975 -0.0806,6-1|H 0.4497 2.1045 0.274,3-1|H 2.1326 1.9402 -0.0766,3-1|H -2.9318 0.0224 -0.0208,2-1',
  '2-hydroperoxyacrylic acid methyl ester|C4H6O4|18686206|3d|14|13|O -1.2275 0.8191 -0.1242|O 1.3349 0.8714 -0.4862|O -1.3129 -1.4506 0.2719|O 2.2834 1.1076 0.5805,1-1|C 0.7703 -0.354 -0.2002,1-1|C -0.6972 -0.4267 0.0142,0-1,2-2,4-1|C -2.645 0.9108 0.0541,0-1|C 1.4939 -1.4775 -0.1102,4-2|H -2.9379 1.9551 -0.0826,6-1|H -2.9202 0.5982 1.0659,6-1|H -3.1608 0.3004 -0.6932,6-1|H 2.5674 -1.4625 -0.27,7-1|H 1.0469 -2.4398 0.1153,7-1|H 3.0812 0.9676 0.0419,3-1',
  '2-hydroperoxyacrylic acid|C3H4O4|20612946|3d|11|10|O 1.2314 -0.5887 0.4815|O -1.1888 -1.4711 0.0777|O -2.0386 0.6035 -0.2918|O 2.2147 -0.4657 -0.5719,0-1|C 0.2816 0.3736 0.1986,0-1|C -1.0933 -0.1271 -0.031,1-1,2-2,4-1|C 0.593 1.6755 0.1369,4-2|H 1.6068 2.018 0.3169,6-1|H -0.1524 2.4313 -0.0863,6-1|H -2.104 -1.7887 -0.077,1-1|H 1.9158 -1.238 -1.0822,3-1',
  '2-hydroperoxyallylamine|C3H7NO2|21044442|3d|13|12|O 0.8406 -0.5573 -0.6966|O 1.613 -1.0615 0.4172,0-1|N -1.8921 -0.8023 0.4029|C -1.3766 0.3594 -0.3155,2-1|C 0.1114 0.4961 -0.1784,0-1,3-1|C 0.7039 1.5656 0.3703,4-2|H -1.6365 0.2734 -1.3768,3-1|H -1.8839 1.2538 0.0639,3-1|H -1.5462 -1.6548 -0.0371,2-1|H -2.9067 -0.8325 0.3068,2-1|H 1.7844 1.6399 0.4332,5-1|H 0.1221 2.3927 0.7627,5-1|H 1.0481 -1.8338 0.5926,1-1',
  '2-hydroperoxyazo-2-methyl-propionaldehyde|C4H8N2O3|23557371|3d|17|16|O -2.2811 1.6007 -0.0066|O 2.3309 0.7422 0.0052|O 3.5806 0.0085 -0.0059,1-1|N 0.1668 0.473 0.0079|N 1.2494 -0.1393 -0.0014,1-1,3-2|C -0.9719 -0.4504 -7.0E-4,3-1|C -0.9113 -1.3102 1.2551,5-1|C -0.9195 -1.2985 -1.2651,5-1|C -2.2439 0.3741 0.0115,0-2,5-1|H -0.0348 -1.9677 1.2718,6-1|H -1.7991 -1.9483 1.3365,6-1|H -0.8768 -0.6891 2.1583,6-1|H -0.044 -1.9568 -1.2923,7-1|H -0.888 -0.6679 -2.1617,7-1|H -1.8092 -1.9337 -1.3482,7-1|H -3.1836 -0.2063 0.0327,8-1|H 3.6632 -0.0556 0.9605,2-1',
  '2-hydroperoxybutan-2-ol|C4H10O3|286900|3d|17|16|O 0.6359 -0.9011 -0.4724|O 0.0313 0.3639 1.4516|O 2.0104 -0.9509 0.0031,0-1|C 0.074 0.3201 0.0246,0-1,1-1|C -1.3741 0.4041 -0.4903,3-1|C 0.8772 1.5094 -0.5081,3-1|C -2.2547 -0.7455 -0.0084,4-1|H -1.8332 1.3431 -0.1575,4-1|H -1.3794 0.3982 -1.5873,4-1|H 0.4139 2.4581 -0.2155,5-1|H 1.8942 1.5248 -0.1008,5-1|H 0.9634 1.4743 -1.5993,5-1|H -1.8691 -1.7121 -0.3468,6-1|H -3.2685 -0.6318 -0.4058,6-1|H -2.3235 -0.7643 1.0836,6-1|H 0.8958 0.674 1.7694,1-1|H 1.8284 -1.519 0.7711,2-1',
  '2-hydroperoxybutane|C4H10O2|10154001|3d|16|15|O -0.6319 -0.7959 -0.3619|O -1.9892 -0.9149 0.1534,0-1|C -0.0727 0.3396 0.2922,0-1|C 1.3769 0.5176 -0.1645,2-1|C -0.9116 1.5647 -0.0458,2-1|C 2.2285 -0.711 0.1267,3-1|H -0.09 0.1667 1.3754,2-1|H 1.4058 0.7009 -1.2456,3-1|H 1.8196 1.39 0.3298,3-1|H -1.0286 1.6735 -1.1299,4-1|H -1.919 1.4979 0.3777,4-1|H -0.451 2.4764 0.3482,4-1|H 1.8673 -1.588 -0.4194,5-1|H 2.2252 -0.9447 1.1961,5-1|H 3.2646 -0.531 -0.1777,5-1|H -1.7876 -1.6098 0.8031,1-1',
  '2-hydroperoxyethanol|C2H6O3|14819036|3d|11|10|O -1.1796 0.5315 0.0043|O 2.3452 -0.3545 0.0054|O -2.3314 -0.3539 0.0012,0-1|C -0.0487 -0.3313 -0.0066,0-1|C 1.2144 0.5083 -0.0042,1-1,3-1|H -0.0745 -0.9838 0.8742,3-1|H -0.0762 -0.9712 -0.8966,3-1|H 1.2551 1.167 0.8695,4-1|H 1.2621 1.1431 -0.8946,4-1|H 2.3025 -0.8843 0.8197,1-1|H -2.5134 -0.2775 -0.9511,2-1',
  '2-hydroperoxyethene-1,1-diol|C2H4O4|23563802|3d|10|9|O -1.3747 0.4897 -1.0E-4|O 1.9687 -0.9971 -1.0E-4|O 1.3381 1.2777 0|O -2.5708 -0.3291 0,0-1|C 0.9664 -0.0496 1.0E-4,1-1,2-1|C -0.3278 -0.3917 0,0-1,4-2|H -0.6257 -1.4327 -3.0E-4,5-1|H 2.8153 -0.5198 -1.0E-4,1-1|H 2.3096 1.3044 -1.0E-4,2-1|H -2.7767 -0.2091 0.9433,3-1',
  '2-hydroperoxyethyl(dimethyl)amine|C4H11NO2|22898481|3d|18|17|O -2.0984 0.4093 -0.3765|O -3.233 -0.2453 0.2523,0-1|N 1.5092 -0.0374 0.3076|C 0.3 0.4762 -0.3349,2-1|C -0.9522 -0.1463 0.2551,0-1,3-1|C 2.6201 0.8964 0.1263,2-1|C 1.8543 -1.3529 -0.2299,2-1|H 0.3223 0.3492 -1.4256,3-1|H 0.217 1.5606 -0.1755,3-1|H -1.0085 0.0546 1.3318,4-1|H -0.9689 -1.2305 0.1016,4-1|H 2.3906 1.8648 0.5848,5-1|H 2.8534 1.0606 -0.9321,5-1|H 3.5222 0.5234 0.6243,5-1|H 1.0695 -2.0891 -0.0305,6-1|H 2.7586 -1.7369 0.2567,6-1|H 2.0378 -1.3257 -1.3104,6-1|H -3.3847 -0.8888 -0.4609,1-1',
  '2-hydroperoxyethylamine|C2H7NO2|19365330|3d|12|11|O 1.1871 0.529 -0.0036|O 2.3437 -0.3506 -0.0011,0-1|N -2.387 -0.3443 -0.0046|C -1.2047 0.5042 0.0036,2-1|C 0.0608 -0.3383 0.0056,0-1,3-1|H -1.2186 1.1606 0.8812,3-1|H -1.2138 1.16 -0.8742,3-1|H 0.0973 -0.9807 -0.8822,4-1|H 0.1019 -0.9703 0.9008,4-1|H -3.222 0.2377 0.0463,2-1|H -2.396 -0.9302 0.8294,2-1|H 2.5258 -0.2732 0.951,1-1',
  '2-hydroperoxyethynol|C2H2O3|23577228|3d|7|6|O -1.3723 -0.5998 -7.0E-4|O -2.0328 0.692 0,0-1|O 2.3889 0.2525 -5.0E-4|C -0.0771 -0.3051 9.0E-4,0-1|C 1.0933 -0.0395 3.0E-4,2-1,3-3|H -2.9383 0.338 -0.0014,1-1|H 2.5249 1.1962 0.1892,2-1',
  '2-hydroperoxyethynyl(dimethyl)amine|C4H7NO2|20670132|3d|14|13|O 2.3265 0.4887 0.3437|O 2.9484 -0.5935 -0.3962,0-1|N -1.5801 -0.0739 -0.1878|C -2.133 -1.3476 0.2217,2-1|C -2.4322 1.0959 -0.1542,2-1|C -0.1535 0.1306 0.0062,2-1|C 1.0239 0.2997 0.1667,0-1,5-3|H -3.1191 -1.505 -0.2277,3-1|H -2.239 -1.3896 1.3108,3-1|H -1.4902 -2.1751 -0.0979,3-1|H -3.4107 0.8758 -0.5936,4-1|H -1.9917 1.9185 -0.728,4-1|H -2.5843 1.4325 0.8767,4-1|H 3.1727 -1.1336 0.3814,1-1',
  '2-hydroperoxyethynyl(methyl)amine|C3H5NO2|20709119|3d|11|10|O 1.9273 0.6295 0.0954|O 2.6477 -0.565 -0.3039,0-1|N -1.875 -0.5211 0.247|C -2.8669 0.3157 -0.3772,2-1|C -0.4906 -0.103 0.192,2-1|C 0.6574 0.244 0.1467,0-1,4-3|H -2.8807 1.3107 0.0789,3-1|H -3.8591 -0.1285 -0.2534,3-1|H -2.672 0.4181 -1.4494,3-1|H -2.1642 -1.3783 0.7064,2-1|H 2.7874 -0.2962 -1.2285,1-1',
  '2-hydroperoxyperoxypropane|C3H8O4|18339918|3d|15|14|O -0.167 -0.0363 -0.7873|O 0.8488 0.8666 -0.2732,0-1|O 1.7305 0.1719 0.6463,1-1|O 2.7205 -0.5952 -0.0833,2-1|C -1.1485 -0.1145 0.2419,0-1|C -2.0455 1.112 0.1725,4-1|C -1.9389 -1.4044 0.083,4-1|H -0.6655 -0.1483 1.2262,4-1|H -2.519 1.194 -0.8121,5-1|H -2.8293 1.0741 0.9353,5-1|H -1.4663 2.0295 0.32,5-1|H -2.4317 -1.4432 -0.8947,6-1|H -2.6991 -1.5061 0.8635,6-1|H -1.2691 -2.2697 0.1319,6-1|H 2.1862 -1.4047 -0.1475,3-1',
  '2-hydroperoxyprop-1-ene|C3H6O2|13112162|3d|11|10|O 0.7549 -0.5278 0.5314|O 1.7287 -0.0154 -0.4069,0-1|C -0.5856 1.4536 0.0374|C -0.4587 -0.0348 0.0929,0-1,2-1|C -1.4393 -0.8755 -0.2548,3-2|H -1.6183 1.7654 -0.1519,2-1|H -0.2777 1.8952 0.9908,2-1|H 0.0383 1.8736 -0.7576,2-1|H -1.2988 -1.9498 -0.1982,4-1|H -2.3994 -0.5106 -0.6033,4-1|H 1.8327 -0.842 -0.9091,1-1',
  '2-hydroperoxypropan-1-ol|C3H8O3|17835330|3d|14|13|O -0.6947 0.6551 -0.5126|O 2.018 0.8152 0.1528|O -1.8818 1.0179 0.2402,0-1|C -0.0669 -0.3669 0.2602,0-1|C 1.4015 -0.4342 -0.1397,1-1,3-1|C -0.7761 -1.687 -9.0E-4,3-1|H -0.1297 -0.1008 1.3233,3-1|H 1.9263 -1.2203 0.4121,4-1|H 1.5075 -0.612 -1.215,4-1|H -0.7778 -1.9262 -1.0702,5-1|H -0.2961 -2.5079 0.5409,5-1|H -1.8243 -1.6388 0.312,5-1|H 2.9506 0.7414 -0.1126,1-1|H -2.5133 0.5642 -0.3436,2-1',
  '2-hydroperoxypropan-2-ol|C3H8O3|14367457|3d|14|13|O -0.7582 -0.7944 -0.3683|O 0.4043 0.2533 1.4264|O -1.9526 -0.0527 0.0079,0-1|C 0.3659 0.0042 0.0213,0-1,1-1|C 0.3155 1.3493 -0.7015,3-1|C 1.6251 -0.7598 -0.3858,3-1|H -0.5222 1.9622 -0.35,4-1|H 1.223 1.9325 -0.5095,4-1|H 0.1976 1.218 -1.7823,4-1|H 1.647 -0.9458 -1.4649,5-1|H 1.6565 -1.7379 0.1086,5-1|H 2.5323 -0.2201 -0.0944,5-1|H 0.8246 -0.5084 1.8596,1-1|H -2.1926 0.2139 -0.8959,2-1',
  '2-hydroperoxypropane|C3H8O2|18200|3d|13|12|O -0.6399 -0.7331 0.2948|O -1.8635 -0.0781 -0.1329,0-1|C 0.4099 0.0055 -0.3226,0-1|C 0.3498 1.4505 0.1485,2-1|C 1.7437 -0.6447 0.0122,2-1|H 0.2702 -0.0331 -1.4099,2-1|H 1.2134 2.0173 -0.2145,3-1|H -0.5493 1.9612 -0.2116,3-1|H 0.332 1.5059 1.2426,3-1|H 2.5759 -0.1173 -0.4637,4-1|H 1.7537 -1.6878 -0.3218,4-1|H 1.91 -0.66 1.095,4-1|H -2.0738 0.3151 0.7314,1-1',
  '2-hydroperoxypropionic acid|C3H6O4|17890884|3d|13|12|O 1.4434 -0.1566 0.3532|O -2.0159 0.08 -0.5915|O -0.7123 1.4006 0.7156|O 1.9805 0.8528 -0.5442,0-1|C 0.2464 -0.6056 -0.2648,0-1|C -0.0935 -1.9707 0.3073,4-1|C -0.8486 0.3995 0.0244,1-1,2-2,4-1|H 0.392 -0.6782 -1.3494,4-1|H -0.26 -1.9116 1.3891,5-1|H 0.7344 -2.6704 0.1503,5-1|H -0.995 -2.3874 -0.1523,5-1|H -2.7188 0.7391 -0.4076,1-1|H 1.6936 1.6182 -0.0174,3-1',
  '2-hydroximino-3-keto-propionitrile|C3H2N2O2|19864919|3d|9|8|O 1.2693 -1.6053 4.0E-4|O -2.5621 0.1007 0.0042|N -0.0809 -1.2465 -0.0010,0-1|N 2.0737 1.2558 0.0015|C -0.2202 0.0377 -0.0011,2-2|C -1.5301 0.7488 -0.0042,1-2,4-1|C 1.0503 0.7089 3.0E-4,3-3,4-1|H -1.4753 1.8485 -0.0127,5-1|H 1.2135 -2.5759 3.0E-4,0-1',
  '2-hydroximinoacetamide|C2H4N2O2|6811404|3d|10|9|O 1.2939 -1.2339 -0.0503|O -2.542 0.2428 -0.0428|N 1.9058 1.0062 0.1086|N -1.3161 -0.3728 0.2205,1-1|C 1.0368 -0.0418 -0.0353,0-2,2-1|C -0.3783 0.3995 -0.2008,3-2,4-1|H -0.5369 1.3738 -0.694,5-1|H 2.9009 0.8461 0.2254,2-1|H 1.5997 1.9741 0.1078,2-1|H -3.169 -0.412 0.3083,1-1',
  '2-hydroximinoacetic acid ethyl ester|C4H7NO3|44135564|3d|15|14|O -1.0102 0.3676 0.134|O -0.0646 -1.7495 -0.0368|O 3.2852 0.8317 0.0144|N 2.1929 0.1012 -0.4594,2-1|C -2.3188 -0.1529 -0.1168,0-1|C -3.3158 0.9861 -0.091,4-1|C -0.024 -0.5483 0.1383,0-1,1-2|C 1.2552 0.1643 0.4173,3-2,6-1|H -2.337 -0.639 -1.0988,4-1|H -2.5748 -0.8868 0.6558,4-1|H -3.2967 1.493 0.8794,5-1|H -3.0628 1.7369 -0.8469,5-1|H -4.3298 0.6226 -0.2798,5-1|H 1.3099 0.7034 1.3778,7-1|H 3.9238 0.7205 -0.7101,2-1',
  '2-hydroximinoacetic acid methyl ester|C3H5NO3|6821651|3d|12|11|O -1.4398 0.7842 -0.0088|O -0.746 -1.4342 -0.0598|O 2.9598 0.4365 0.0051|N 1.7979 -0.299 0.2493,2-1|C -0.5633 -0.2339 -0.0903,0-1,1-2|C -2.8086 0.3946 0.1372,0-1|C 0.8 0.3519 -0.2327,3-2,4-1|H -2.9439 -0.1755 1.0615,5-1|H -3.1301 -0.1924 -0.7285,5-1|H -3.4168 1.3014 0.192,5-1|H 0.8687 1.3136 -0.7691,6-1|H 3.6395 -0.1342 0.4021,2-1',
  '2-hydroximinoacetic acid|C2H3NO3|6813801|3d|9|8|O -1.8111 -1.0412 -0.1079|O -1.3727 1.2104 0.0461|O 2.5386 -0.2151 0.0429|N 1.3078 0.3941 -0.2124,2-1|C 0.3768 -0.3923 0.1958,3-2|C -1.0393 0.044 0.0355,0-1,1-2,4-1|H 0.5381 -1.3691 0.6826,4-1|H -2.7588 -0.8119 -0.2159,0-1|H 3.1603 0.4504 -0.2973,2-1',
  '2-hydroximinobutyramide|C4H8N2O2|6399650|3d|16|15|O -1.7095 -0.5169 -1.1096|O 2.0346 1.352 -0.1484|N 0.6576 1.2963 -0.3693,1-1|N -2.0684 0.5032 0.9533|C 0.8924 -0.9063 0.8204|C 0.1548 0.2063 0.1159,2-2,4-1|C 1.3575 -1.9507 -0.1779,4-1|C -1.3191 0.0162 -0.0844,0-2,3-1,5-1|H 1.7442 -0.5043 1.3772,4-1|H 0.2218 -1.3678 1.5537,4-1|H 1.8938 -2.7552 0.3345,6-1|H 0.5101 -2.3922 -0.7126,6-1|H 2.0285 -1.5118 -0.9236,6-1|H -3.0811 0.4426 0.9407,3-1|H -1.6481 0.9387 1.7681,3-1|H 2.2642 2.2031 -0.558,1-1',
  '2-hydroximinobutyric acid|C4H7NO3|6844451|3d|15|14|O -1.9881 0.5207 0.9598|O -1.789 -0.5476 -1.0652|O 2.0109 1.3598 -0.1702|N 0.6334 1.2902 -0.3829,2-1|C 0.8942 -0.9042 0.8164|C 0.1437 0.1984 0.1107,3-2,4-1|C 1.4247 -1.9116 -0.1873,4-1|C -1.3298 -0.0056 -0.0814,0-1,1-2,5-1|H 0.2166 -1.4017 1.519,4-1|H 1.7144 -0.4836 1.4063,4-1|H 0.6093 -2.3614 -0.7636,6-1|H 1.9628 -2.714 0.3265,6-1|H 2.111 -1.4387 -0.8973,6-1|H -2.9602 0.4222 0.8732,0-1|H 2.2304 2.2107 -0.5856,2-1',
  '2-hydroximinomalonamide|C3H5N3O3|6399245|3d|14|13|O 1.8133 1.2941 -0.4293|O -1.5052 1.22 -0.9122|O -1.6198 -1.6719 -0.239|N 2.3738 -0.7874 0.4552|N -1.4231 0.8595 1.3869|N -0.2318 -1.5116 -0.2409,2-1|C 0.1 -0.27 -0.0708,5-2|C 1.532 0.1756 -0.0331,0-2,3-1,6-1|C -1.0391 0.6917 0.0833,1-2,4-1,6-1|H 2.0406 -1.6972 0.758,3-1|H 3.3717 -0.62 0.5311,3-1|H -2.1837 1.4849 1.6316,4-1|H -0.9699 0.372 2.1532,4-1|H -1.7058 -2.6309 -0.3729,2-1',
  '2-hydroximinomalononitrile|C3HN3O|229071|3d|8|7|O -1.7236 -1.3507 -1.0E-4|N -0.3245 -1.3555 4.0E-4,0-1|N 2.7336 0.2399 3.0E-4|N -1.6235 1.7064 3.0E-4|C 0.1712 -0.1634 -5.0E-4,1-2|C 1.588 0.0551 -2.0E-4,2-3,4-1|C -0.8212 0.8681 -2.0E-4,3-3,4-1|H -1.9217 -2.3024 7.0E-4,0-1',
  '2-hydroximinopropionamide|C3H6N2O2|6828291|3d|13|12|O 1.7226 -0.1558 1.1339|O -2.431 -0.465 -0.0128|N 1.7033 -0.2475 -1.1921|N -1.0907 -0.8518 0.0448,1-1|C -0.3157 0.1848 0.0247,3-2|C -0.7472 1.6214 -0.0531,4-1|C 1.1586 -0.086 0.0545,0-2,2-1,4-1|H -1.4406 1.8443 0.7623,5-1|H 0.1161 2.2872 0.0308,5-1|H -1.2407 1.8014 -1.012,5-1|H 1.1484 -0.1787 -2.0393,2-1|H 2.6919 -0.4433 -1.3096,2-1|H -2.8838 -1.3249 0.0096,1-1',
  '2-hydroximinopropionic acid|C3H5NO3|6398959|3d|12|11|O 1.6358 0.0661 -1.2055|O 1.7724 0.3141 1.0746|O -2.4332 0.4493 -0.027|N -1.0958 0.8503 -0.046,2-1|C -0.3115 -0.1762 0.0298,3-2|C -0.7277 -1.6154 0.1279,4-1|C 1.1601 0.1118 0.0462,0-1,1-2,4-1|H -1.2853 -1.7714 1.0554,5-1|H 0.1481 -2.2699 0.1286,5-1|H -1.3591 -1.8756 -0.726,5-1|H 2.6017 0.2332 -1.2424,0-1|H -2.8941 1.303 -0.0888,2-1',
  '2-hydroxy-2-(methylamino)acetic acid|C3H7NO3|15678435|3d|14|13|O -0.4923 1.6089 0.1757|O 1.4306 -1.4202 0.2439|O 1.9586 0.681 -0.4247|N -1.1758 -0.6248 -0.3776|C -0.2885 0.2259 0.4156,0-1,3-1|C -2.5783 -0.3652 -0.076,3-1|C 1.1457 -0.1057 0.0431,1-1,2-2,4-1|H -0.4071 0.0473 1.49,4-1|H -0.9716 -1.6036 -0.1749,3-1|H -3.2058 -1.0455 -0.6602,5-1|H -2.8667 0.6553 -0.3468,5-1|H -2.7982 -0.5323 0.9834,5-1|H -0.5291 1.7286 -0.7886,0-1|H 2.3507 -1.6384 -0.0172,1-1',
  '2-hydroxy-2-(vinylamino)acetic acid|C4H7NO3|21252564|3d|15|14|O -0.4657 1.8252 -0.1564|O -1.4891 -1.6295 -0.3311|O -2.5051 0.1878 0.5759|N 0.879 -0.1035 0.2217|C -0.3047 0.4414 -0.4182,0-1,3-1|C -1.5431 -0.3159 0.011,1-1,2-2,4-1|C 2.1547 0.0364 -0.2263,3-1|C 3.274 -0.4418 0.3234,6-2|H -0.2251 0.327 -1.5067,4-1|H 0.7601 -0.5924 1.104,3-1|H 2.2205 0.608 -1.1468,6-1|H -1.1984 2.1455 -0.7101,0-1|H 4.2372 -0.2599 -0.1405,7-1|H 3.2491 -1.02 1.2407,7-1|H -2.3007 -2.1107 -0.0628,1-1',
  '2-hydroxy-2-methoxy-acetaldehyde|C3H6O3|21428475|3d|12|11|O -1.0705 -0.5647 0.3467|O 0.1022 1.4726 0.0902|O 2.2387 -0.2057 0.2297|C -0.0787 0.1514 -0.377,0-1,1-1|C -2.3887 -0.2061 -0.046,0-1|C 1.1969 -0.6475 -0.2437,2-2,3-1|H -0.3183 0.1699 -1.4479,3-1|H -3.0957 -0.7763 0.5624,4-1|H -2.5554 -0.4548 -1.0984,4-1|H -2.5642 0.8606 0.1221,4-1|H 1.1484 -1.6825 -0.6247,5-1|H -0.2437 2.075 -0.59,1-1',
  '2-hydroxy-2-methoxy-acetic acid methyl ester|C4H8O4|2724791|3d|16|15|O -1.3209 0.7914 -0.3844|O 1.3659 0.8269 0.2787|O -1.3436 -1.4934 0.2048|O 1.2422 -1.3653 -0.4261|C -0.7353 -0.2292 0.4089,0-1,2-1|C 0.7235 -0.3514 0.0227,1-1,3-2,4-1|C -2.6985 0.9784 -0.0896,0-1|C 2.7666 0.8426 -0.015,1-1|H -0.7844 0.0284 1.4743,4-1|H -3.2786 0.0929 -0.3654,6-1|H -3.0625 1.8245 -0.679,6-1|H -2.8385 1.2075 0.9713,6-1|H -1.8214 -1.7241 1.0196,2-1|H 2.9322 0.657 -1.0805,7-1|H 3.2894 0.0984 0.5934,7-1|H 3.1548 1.8341 0.233,7-1',
  '2-hydroxy-2-methoxy-acetic acid|C3H6O4|22600202|3d|13|12|O -1.3111 -0.612 -0.1668|O -0.3855 1.5289 -0.5447|O 2.052 0.6528 0.4764|O 1.4017 -1.3615 -0.3506|C -0.289 0.3097 0.1748,0-1,1-1|C 1.1214 -0.2413 0.0539,2-1,3-2,4-1|C -2.5895 -0.2766 0.3571,0-1|H -0.3983 0.5366 1.2451,4-1|H -3.3075 -1.0295 0.0212,6-1|H -2.9107 0.7024 -0.0105,6-1|H -2.5666 -0.2795 1.4509,6-1|H -0.5616 2.2377 0.097,1-1|H 2.962 0.2928 0.4095,2-1',
  '2-hydroxy-2-methoxy-acetonitrile|C3H5NO2|19026894|3d|11|10|O -0.9855 0.6307 0.3539|O -0.2635 -1.6124 0.1479|N 2.3779 0.5228 0.0608|C -0.0998 -0.2721 -0.3105,0-1,1-1|C -2.3133 0.5594 -0.149,0-1|C 1.2842 0.1716 -0.1031,2-3,3-1|H -0.2953 -0.2545 -1.3906,3-1|H -2.9309 1.2659 0.4121,4-1|H -2.7244 -0.4454 -0.0142,4-1|H -2.3385 0.8397 -1.2064,4-1|H -0.9434 -2.0277 -0.4094,1-1',
  '2-hydroxy-2-methoxy-propionic acid|C4H8O4|17894303|3d|16|15|O -1.3672 0.284 0.5675|O -0.6356 -0.8537 -1.3716|O 1.4393 0.5794 1.1994|O 1.6688 0.4719 -1.056|C -0.3284 -0.4823 -0.0305,0-1,1-1|C -0.1766 -1.7556 0.8095,4-1|C 1.0223 0.2289 -0.045,2-1,3-2,4-1|C -1.6226 1.5274 -0.0733,0-1|H -1.0979 -2.349 0.7726,5-1|H 0.6354 -2.3894 0.4356,5-1|H 0.0135 -1.527 1.8638,5-1|H -2.4684 2.0016 0.4323,7-1|H -1.8899 1.3789 -1.1235,7-1|H -0.7605 2.1954 0.0073,7-1|H -0.6745 -1.8219 -1.4396,1-1|H 2.3057 1.0389 1.1787,2-1',
  '2-hydroxy-2-methyl-malonaldehyde|C4H6O3|21323029|3d|13|12|O -4.0E-4 0.0859 1.3945|O 2.1103 -0.8698 0.0212|O -2.1102 -0.8699 0.021|C 0 0.3308 0.0037,0-1|C 1.0E-4 1.8384 -0.2173,3-1|C 1.2554 -0.2577 -0.6114,1-2,3-1|C -1.2552 -0.2577 -0.6115,2-2,3-1|H -0.8802 2.302 0.2433,4-1|H 0.8802 2.3019 0.2436,4-1|H 3.0E-4 2.094 -1.2828,4-1|H 1.3693 -0.1054 -1.6994,5-1|H -1.3689 -0.1056 -1.6995,6-1|H -2.0E-4 -0.8772 1.5307,0-1',
  '2-hydroxy-2-methyl-propionaldehyde|C4H8O2|88703|3d|14|13|O 0.2737 0.0873 1.4191|O -2.0212 -0.0056 0.0187|C 0.4084 -0.0033 0.0097,0-1|C 1.173 -1.2724 -0.3486,2-1|C 1.1393 1.2406 -0.4805,2-1|C -0.9732 -0.0465 -0.6184,1-2,2-1|H 1.3136 -1.3694 -1.4305,3-1|H 2.1557 -1.287 0.1359,3-1|H 0.6368 -2.1627 5.0E-4,3-1|H 0.5855 2.1482 -0.2129,4-1|H 2.126 1.3254 -0.0113,4-1|H 1.2685 1.2339 -1.5681,4-1|H -0.9932 -0.1176 -1.7204,5-1|H -0.1272 -0.7392 1.7383,0-1',
  '2-hydroxy-2-methyl-propionamide|C4H9NO2|83059|3d|16|15|O -1.0684 1.3615 0.0685|O 1.5579 1.0956 -0.0064|N 1.5159 -1.1941 4.0E-4|C -0.6139 0.0119 -0.0045,0-1|C -1.1456 -0.7084 1.2324,3-1|C -1.1625 -0.6122 -1.2864,3-1|C 0.9166 0.0458 -0.0042,1-2,2-1,3-1|H -2.2315 -0.5856 1.3183,4-1|H -0.9228 -1.7801 1.2163,4-1|H -0.7094 -0.2899 2.1471,4-1|H -2.2536 -0.5203 -1.3288,5-1|H -0.8995 -1.671 -1.376,5-1|H -0.7689 -0.0914 -2.1671,5-1|H -0.7887 1.7304 0.9238,0-1|H 0.9873 -2.06 -0.0061,2-1|H 2.5268 -1.2819 0.0026,2-1',
  '2-hydroxy-2-methyl-propionamidine|C4H10N2O|4381058|3d|17|16|O -1.0322 1.1426 -0.7891|N 1.6293 1.1052 -0.0872|N 1.4689 -1.234 0.0909|C -0.6192 0.0246 -0.0118,0-1|C -1.2563 -1.2305 -0.6079,3-1|C -1.1047 0.2551 1.4173,3-1|C 0.9142 -0.063 -0.0122,1-1,2-2,3-1|H -0.8795 -1.4164 -1.6205,4-1|H -2.3422 -1.1108 -0.6963,4-1|H -1.0571 -2.1216 -0.0031,4-1|H -0.6858 1.1806 1.8296,5-1|H -0.8175 -0.5685 2.0796,5-1|H -2.1946 0.3652 1.448,5-1|H -0.778 0.9758 -1.7129,0-1|H 1.1688 2.0067 -0.1536,1-1|H 2.6434 1.1033 -0.0771,1-1|H 2.488 -1.1165 0.0892,2-1',
  '2-hydroxy-2-methyl-propionic acid|C4H8O3|11671|3d|15|14|O -1.0169 1.3814 -0.0906|O 1.4607 -1.2067 0.0173|O 1.5868 1.0519 -0.0104|C -0.6161 0.0139 -2.0E-4,0-1|C -1.1581 -0.7193 -1.2237,3-1|C -1.1634 -0.5537 1.3061,3-1|C 0.9069 0.0326 0.0014,1-1,2-2,3-1|H -0.9231 -1.7883 -1.1923,4-1|H -2.2451 -0.6036 -1.2981,4-1|H -0.7325 -0.3096 -2.1473,4-1|H -0.7637 -0.0039 2.1662,5-1|H -0.902 -1.6097 1.4299,5-1|H -2.2538 -0.4558 1.348,5-1|H -0.7459 1.7208 -0.9609,0-1|H 2.4409 -1.1694 0.018,1-1',
  '2-hydroxy-2-methyl-propionitrile|C4H7NO|6406|3d|13|12|O -0.8584 -0.0011 1.3745|N 2.2004 2.0E-4 -0.0414|C -0.432 0 0.0124,0-1|C -0.9757 1.2584 -0.6632,2-1|C -0.9744 -1.2581 -0.6646,2-1|C 1.0401 6.0E-4 -0.0178,1-3,2-1|H -2.0695 1.2922 -0.6007,3-1|H -0.608 2.1646 -0.1668,3-1|H -0.6862 1.3107 -1.7187,3-1|H -2.0688 -1.2872 -0.6125,4-1|H -0.6155 -2.1622 -0.1577,4-1|H -0.6744 -1.3168 -1.7167,4-1|H -0.5631 0.829 1.787,0-1',
  '2-hydroxy-2-methyl-propionohydrazide|C4H10N2O2|3866132|3d|18|17|O -1.8048 1.0507 0.0707|O 0.7734 1.5592 -0.0060|N 1.3975 -0.672 -7.0E-4|N 2.7449 -0.3729 4.0E-4,2-1|C -0.98 -0.1104 -0.0043,0-1|C -1.2829 -0.9548 1.2314,4-1|C -1.3275 -0.8632 -1.2876,4-1|C 0.4792 0.3635 -0.0039,1-2,2-1,4-1|H -2.3587 -1.1451 1.3192,5-1|H -0.7657 -1.9194 1.2126,5-1|H -0.9812 -0.4315 2.1465,5-1|H -0.7741 -1.8032 -1.3788,6-1|H -1.098 -0.2504 -2.1672,6-1|H -2.3995 -1.0858 -1.3309,6-1|H -1.6418 1.4841 0.926,0-1|H 1.1277 -1.6501 -0.0085,2-1|H 3.15 -0.8311 -0.8149,3-1|H 3.1496 -0.8358 0.8132,3-1',
  '2-hydroxy-2-semicarbazido-propionamide|C4H10N4O3|45122457|3d|21|20|O -1.1742 1.7862 -0.0211|O -3.1761 0.2023 -0.5861|O 2.4851 -1.4171 0.0519|N 0.1514 -0.0971 -0.6951|N 1.3644 0.5448 -0.502,3-1|N -2.1203 -1.7116 0.0937|N 3.5977 0.5908 0.0256|C -0.8886 0.4069 0.2098,0-1,3-1|C -0.5391 0.2489 1.6913,7-1|C -2.1737 -0.3538 -0.1382,1-2,5-1,7-1|C 2.4733 -0.2003 -0.1297,2-2,4-1,6-1|H 0.2639 0.933 1.9883,8-1|H -0.2331 -0.7728 1.9402,8-1|H -1.4042 0.4974 2.3178,8-1|H -0.1229 0.0824 -1.6606,3-1|H 1.4149 1.5472 -0.6518,4-1|H -1.2151 1.9119 -0.9844,0-1|H -1.2852 -2.1714 0.4414,5-1|H -2.92 -2.3053 -0.0996,5-1|H 3.5675 1.5932 -0.1273,6-1|H 4.489 0.1902 0.298,6-1',
  '2-hydroxy-2-ureido-acetic acid methyl ester|C4H8N2O4|325891|3d|18|17|O -0.5338 2.1261 0.0258|O -2.371 0.0565 -0.4488|O -0.976 -1.0527 1.0047|O 2.0222 -0.9165 -1.2045|N 1.173 0.5776 0.3624|N 3.2739 -0.3155 0.6247|C -0.1109 0.809 -0.2644,0-1,4-1|C -1.1892 -0.1568 0.1946,1-1,2-2,6-1|C 2.1385 -0.2716 -0.1638,3-2,4-1,5-1|C -3.4268 -0.8562 -0.1307,1-1|H 0.0116 0.6981 -1.3477,6-1|H 1.3605 1.0373 1.2478,4-1|H -1.3138 2.3124 -0.5245,0-1|H -3.6731 -0.7941 0.9336,9-1|H -3.1402 -1.8764 -0.403,9-1|H -4.3082 -0.5722 -0.712,9-1|H 4.0683 -0.8926 0.3699,5-1|H 3.3503 0.2252 1.4796,5-1',
  '2-hydroxy-2-ureido-acetic acid|C3H6N2O4|336|3d|15|14|O -1.2318 -1.8809 -0.1101|O -1.0596 1.3886 -0.891|O -2.6808 0.5462 0.4433|O 1.81 0.6164 1.2497|N 0.6701 -0.5689 -0.3967|N 2.8677 0.0286 -0.7018|C -0.6047 -0.6752 0.2794,0-1,4-1|C -1.5479 0.4737 -0.0205,1-1,2-2,6-1|C 1.7771 0.0715 0.1477,3-2,4-1,5-1|H -0.4216 -0.6914 1.3593,6-1|H 0.7456 -0.9568 -1.3317,4-1|H -2.0037 -2.0107 0.4672,0-1|H 3.7519 0.4537 -0.4433,5-1|H 2.8206 -0.4268 -1.607,5-1|H -1.7086 2.0999 -1.0784,1-1',
  '2-hydroxy-3-(methylamino)propionic acid|C4H9NO3|20300639|3d|17|16|O 0.2729 1.7193 0.1447|O 1.6994 -1.5524 0.3097|O 2.4671 0.3804 -0.6106|N -2.1577 0.1928 0.2618|C -0.8895 -0.3488 -0.2194,3-1|C 0.2856 0.3366 0.4749,0-1,4-1|C 1.6034 -0.2349 -0.0021,1-1,2-2,5-1|C -3.2812 -0.4928 -0.3591,3-1|H -0.816 -0.2034 -1.305,4-1|H -0.8529 -1.4276 -0.0264,4-1|H 0.2365 0.2475 1.5652,5-1|H -2.2055 1.1889 0.0493,3-1|H -3.2789 -1.5605 -0.1165,7-1|H -3.2748 -0.3723 -1.4473,7-1|H -4.2182 -0.0729 0.0196,7-1|H 0.2521 1.8001 -0.8242,0-1|H 2.5428 -1.9423 -0.0049,1-1',
  '2-hydroxy-3-(methylolamino)propionic acid|C4H9NO4|21532207|3d|18|17|O 0.7679 1.718 0.1398|O -4.02 0.0179 0.0546|O 2.2052 -1.5483 0.3189|O 2.974 0.3872 -0.5949|N -1.6579 0.1824 0.235|C -0.3833 -0.3545 -0.2343,4-1|C 0.7828 0.3354 0.4705,0-1,5-1|C -2.7758 -0.5069 -0.3954,1-1,4-1|C 2.1071 -0.2312 0.0058,2-1,3-2,6-1|H -0.2987 -0.2021 -1.3181,5-1|H -0.3441 -1.4338 -0.0449,5-1|H 0.7158 0.2402 1.5601,6-1|H -1.7096 1.178 0.022,4-1|H -2.7402 -0.3929 -1.4842,7-1|H -2.7595 -1.5733 -0.1471,7-1|H 1.454 2.154 0.6737,0-1|H -4.7207 -0.4816 -0.3983,1-1|H 3.0529 -1.9351 0.0122,2-1',
  '2-hydroxy-3-keto-butyric acid|C4H6O4|13696364|3d|14|13|O -0.1243 1.7972 0.0742|O -1.0779 -1.3527 0.6968|O 1.4993 -1.3084 -0.6203|O 2.18 0.5005 0.5798|C -0.0236 0.4884 -0.4505,0-1|C -1.2103 -0.3061 0.063,1-2,4-1|C -2.5794 0.2465 -0.2427,5-1|C 1.3362 -0.0654 -0.1003,2-1,3-2,4-1|H -0.0968 0.5463 -1.5426,4-1|H -2.6698 0.4319 -1.316,6-1|H -3.3419 -0.4811 0.0493,6-1|H -2.7402 1.1714 0.3159,6-1|H 0.3944 2.3853 -0.5011,0-1|H 2.3737 -1.6893 -0.3908,2-1',
  '2-hydroxy-3-keto-propionic acid|C3H4O4|1122|3d|11|10|O 0.6581 -1.4698 0.3818|O -1.6416 1.2896 0.2089|O -1.7496 -0.8101 -0.6471|O 2.3214 0.3318 -0.5405|C 0.2292 -0.1369 0.5851,0-1|C -1.1393 0.0501 -0.0262,1-1,2-2,4-1|C 1.3218 0.7453 0.0379,3-2,4-1|H 0.1553 0.0244 1.6647,4-1|H 1.179 1.8277 0.1997,6-1|H 0.7155 -1.626 -0.5767,0-1|H -2.5344 1.4025 -0.1816,1-1',
  '2-hydroxy-3-methoxy-propionaldehyde|C4H8O3|10419143|3d|15|14|O 1.3484 -0.3236 -0.3359|O -0.8775 1.3138 -0.7761|O -2.0192 -1.0892 -0.3983|C -0.6596 0.7154 0.4878,1-1|C 0.835 0.5182 0.6865,0-1,3-1|C -1.377 -0.6177 0.535,2-2,3-1|C 2.75 -0.5169 -0.199,0-1|H -1.0705 1.3652 1.2667,3-1|H 1.0311 0.0652 1.6655,4-1|H 1.3417 1.489 0.6321,4-1|H -1.3027 -1.1591 1.4941,5-1|H 3.2788 0.4378 -0.2793,6-1|H 3.0874 -1.1714 -1.0071,6-1|H 2.9795 -0.9964 0.7575,6-1|H -1.8261 1.5167 -0.8448,1-1',
  '2-hydroxy-3-methoxy-propionic acid|C4H8O4|12256008|3d|16|15|O -1.568 0.082 -0.4819|O 0.4312 -1.8742 -0.026|O 1.3977 1.5178 0.6027|O 1.8903 0.1172 -1.1205|C 0.4238 -0.6374 0.6719,1-1|C -1.0077 -0.1359 0.8084,0-1,4-1|C 1.3225 0.3361 -0.0599,2-1,3-2,4-1|C -2.8898 0.5943 -0.3946,0-1|H 0.8604 -0.8228 1.6588,4-1|H -1.6109 -0.8913 1.3258,5-1|H -1.0348 0.7968 1.3834,5-1|H -0.0313 -1.7418 -0.8714,1-1|H -3.2724 0.734 -1.4092,7-1|H -2.8934 1.5626 0.1153,7-1|H -3.5416 -0.1109 0.13,7-1|H 1.9653 2.1654 0.133,2-1',
  '2-hydroxy-3-methoxy-propionitrile|C4H7NO2|14715186|3d|14|13|O 1.5512 -0.3658 -0.3304|O -1.3948 1.7072 0.1756|N -1.8316 -1.6505 0.1787|C 0.7603 0.6825 0.2115,0-1|C -0.6443 0.6301 -0.3773,1-1,3-1|C 2.8669 -0.3592 0.2076,0-1|C -1.3076 -0.6444 -0.0656,2-3,4-1|H 1.2192 1.6528 -0.0166,3-1|H 0.7216 0.5893 1.305,3-1|H -0.6027 0.7621 -1.4638,4-1|H 3.3728 0.5821 -0.0276,5-1|H 3.4283 -1.1801 -0.2466,5-1|H 2.8391 -0.5127 1.2908,5-1|H -1.3956 1.6127 1.1438,1-1',
  '2-hydroxy-4-imino-butyraldehyde|C4H7NO2|22257019|3d|14|13|O -0.5131 -1.4076 0.0384|O -2.7464 0.0506 -0.3719|N 2.913 -0.2238 -0.3248|C -0.4687 -0.0546 0.4535,0-1|C 0.6433 0.6652 -0.3006,3-1|C 1.9709 0.3609 0.3341,2-2,4-1|C -1.7989 0.6094 0.1713,1-2,3-1|H -0.303 -0.0287 1.5362,3-1|H 0.5104 1.7517 -0.2493,4-1|H 0.6667 0.3668 -1.3548,4-1|H 2.1241 0.6616 1.3836,5-1|H -1.8845 1.6578 0.5062,6-1|H -1.169 -1.8631 0.5936,0-1|H 3.7335 -0.3351 0.2813,2-1',
  '2-hydroxy-4-keto-butyric acid|C4H6O4|178239|3d|14|13|O 0.0911 1.5324 -0.3366|O -2.0247 -1.3674 -0.153|O -2.316 0.7654 0.5684|O 3.1009 0.0404 0.4378|C -0.2248 0.1578 -0.5114,0-1|C 0.806 -0.6736 0.2451,4-1|C -1.6222 -0.0822 0.0222,1-1,2-2,4-1|C 2.1897 -0.3726 -0.2724,3-2,5-1|H -0.2069 -0.0569 -1.5855,4-1|H 0.7845 -0.4386 1.3157,5-1|H 0.6225 -1.7463 0.1271,5-1|H 2.355 -0.5734 -1.3449,7-1|H -0.5113 2.0451 -0.9024,0-1|H -2.9259 -1.5202 0.2033,1-1',
  '2-hydroxy-N\'-methyl-acetohydrazide|C3H8N2O2|18335665|3d|15|14|O 2.8289 0.1041 0.2335|O 0.5765 -1.3592 0.0562|N -0.7288 0.5279 -0.3308|N -1.9061 -0.1958 -0.4225,2-1|C 0.4567 -0.1453 -0.0897,1-2,2-1|C 1.6321 0.8064 -0.0258,0-1,4-1|C -2.8594 0.2619 0.5792,3-1|H 1.4651 1.5334 0.7753,5-1|H 1.7256 1.3288 -0.983,5-1|H -0.7678 1.534 -0.4639,2-1|H -2.2865 -0.0247 -1.3527,3-1|H -2.472 0.1078 1.5919,6-1|H -3.7876 -0.3106 0.4889,6-1|H -3.1022 1.3221 0.4495,6-1|H 3.5466 0.7595 0.2629,0-1',
  '2-hydroxy-N\'-methyl-malonamide|C4H8N2O3|20183136|3d|17|16|O 0.9625 1.6343 0.8566|O -1.1269 1.2595 -0.8544|O 2.2293 0.0551 -0.9747|N -1.7227 -0.6251 0.3668|N 1.5818 -1.7921 0.2311|C 0.4815 0.3145 0.6757,0-1|C -0.8626 0.3863 -0.0307,1-2,3-1,5-1|C 1.519 -0.4607 -0.1151,2-2,4-1,5-1|C -3.0621 -0.7718 -0.1552,3-1|H 0.3635 -0.1221 1.6731,5-1|H -1.399 -1.3228 1.0301,3-1|H -3.7216 -1.0608 0.6665,8-1|H -3.0498 -1.5631 -0.9087,8-1|H -3.4122 0.1603 -0.6052,8-1|H 1.0728 2.0384 -0.0214,0-1|H 0.9807 -2.1998 0.94,4-1|H 2.2372 -2.4185 -0.2245,4-1',
  '2-hydroxy-N,N-dimethyl-acetamide|C4H9NO2|12874682|3d|16|15|O -2.5937 0.1976 -0.0243|O -0.6054 -1.4684 0.0068|N 1.0823 0.1262 0.0037|C -0.2507 -0.2856 0.0122,1-2,2-1|C 2.1415 -0.8752 -0.0123,2-1|C 1.5401 1.5134 -0.0054,2-1|C -1.3142 0.7921 0.0193,0-1,3-1|H 1.7427 -1.8926 -0.0035,4-1|H 2.7723 -0.735 0.8705,4-1|H 2.7417 -0.7381 -0.9166,4-1|H 0.7185 2.2285 0.0392,5-1|H 2.1082 1.6861 -0.9242,5-1|H 2.1902 1.6728 0.86,5-1|H -1.2348 1.3996 0.9252,6-1|H -1.2045 1.4241 -0.8661,6-1|H -2.7186 -0.2913 0.807,0-1',
  '2-hydroxy-N,N-dimethyl-ethanamine oxide|C4H11NO2|139167|3d|18|17|O 0.9882 0.2705 1.3493|O -2.8311 -0.2333 -0.112|N 0.8808 -0.0188 0.0134,0-1|C -0.4723 -0.6116 -0.2579,2-1|C 1.0483 1.244 -0.7822,2-1|C 1.9497 -1.0024 -0.3681,2-1|C -1.5635 0.3516 0.1576,1-1,3-1|H -0.5264 -0.8553 -1.3252,3-1|H -0.5366 -1.5454 0.3131,3-1|H 2.0996 1.5379 -0.7057,4-1|H 0.7808 1.0385 -1.8216,4-1|H 0.4329 2.0308 -0.3412,4-1|H 1.7924 -1.9083 0.2237,5-1|H 1.8593 -1.2035 -1.4386,5-1|H 2.9167 -0.5526 -0.1266,5-1|H -1.518 0.584 1.2261,6-1|H -1.5305 1.2886 -0.4031,6-1|H -3.5075 0.4055 0.1712,1-1',
  '2-hydroxy-N,N-dimethylol-acetamide|C4H9NO4|19756498|3d|18|17|O -0.9946 2.3323 0.5252|O -2.174 -1.5633 -0.6274|O 3.0539 -0.0593 -0.1776|O 0.9771 -1.5128 0.585|N -0.6215 0.0724 0.0154|C -0.9815 1.3818 -0.5291,0-1,4-1|C -1.7281 -0.7687 0.4609,1-1,4-1|C 0.6884 -0.4059 0.1236,3-2,4-1|C 1.7804 0.5236 -0.3758,2-1,7-1|H -0.2646 1.7071 -1.2853,5-1|H -1.9741 1.3289 -0.9882,5-1|H -1.3953 -1.4361 1.2617,6-1|H -2.5483 -0.1447 0.8297,6-1|H 1.7436 1.4802 0.1525,8-1|H 1.6588 0.6861 -1.4499,8-1|H -1.2474 3.1865 0.1355,0-1|H -2.9102 -2.1076 -0.2999,1-1|H 3.1967 -0.1291 0.7818,2-1',
  '2-hydroxy-N-(1-hydroxyethyl)acetamide|C4H9NO3|20499301|3d|17|16|O -2.5986 -1.0071 0.4348|O 3.1957 -0.0746 -0.1166|O 0.9516 1.1422 0.7416|N -0.4088 -0.5062 -0.1727|C -1.6816 0.0585 0.2304,0-1,3-1|C -2.2367 1.0052 -0.8219,4-1|C 0.8068 0.0921 0.1217,2-2,3-1|C 1.9715 -0.7101 -0.4173,1-1,6-1|H -1.5564 0.5919 1.1789,4-1|H -0.4246 -1.3695 -0.7074,3-1|H -2.395 0.4826 -1.7721,5-1|H -1.5576 1.8443 -1.0022,5-1|H -3.2094 1.3989 -0.5091,5-1|H 1.8752 -0.8015 -1.5037,7-1|H 1.9651 -1.7054 0.0379,7-1|H -2.1525 -1.6534 1.0081,0-1|H 3.9054 -0.6295 -0.4825,1-1',
  '2-hydroxy-N-(2-hydroxyethyl)acetamide|C4H9NO3|94967|3d|17|16|O -2.7908 1.0396 -0.466|O 3.1443 0.3799 -0.3854|O 1.0349 -1.2906 -0.4646|N -0.3116 0.1978 0.7109|C -1.514 -0.6034 0.7294,3-1|C -2.3887 -0.324 -0.4791,0-1,4-1|C 0.8664 -0.2191 0.1111,2-2,3-1|C 1.9596 0.8198 0.2437,1-1,6-1|H -2.0447 -0.3452 1.6517,4-1|H -1.242 -1.6632 0.7635,4-1|H -3.2855 -0.9505 -0.4515,5-1|H -1.8484 -0.5163 -1.4117,5-1|H -0.3459 1.1119 1.1532,3-1|H 1.6357 1.748 -0.2365,7-1|H 2.1641 1.0164 1.3006,7-1|H -3.3513 1.179 -1.2482,0-1|H 3.4671 -0.3941 0.1071,1-1',
  '2-hydroxy-N-(2-hydroxyethyl)ethanamine oxide|C4H11NO3|22481142|3d|19|18|O 0.136 0.9966 -1.2133|O -2.3321 -1.3486 -0.0441|O 2.3417 -1.292 -0.2319|N -0.0156 0.3066 -0.0476,0-1|C -1.2737 0.6862 0.6398,3-1|C 1.1713 0.5019 0.8362,3-1|C -2.4649 0.0669 -0.0594,1-1,4-1|C 2.4373 0.0823 0.1203,2-1,5-1|H -0.0746 -0.7161 -0.2183,3-1|H -1.1955 0.2853 1.6559,4-1|H -1.3175 1.7795 0.6643,4-1|H 1.1924 1.5598 1.1162,5-1|H 0.9916 -0.1299 1.7122,5-1|H -3.3911 0.3358 0.4573,6-1|H -2.5314 0.3956 -1.1012,6-1|H 2.6286 0.666 -0.7855,7-1|H 3.2987 0.1996 0.7847,7-1|H -3.1136 -1.7131 -0.4936,1-1|H 1.7036 -1.3636 -0.9617,2-1',
  '2-hydroxy-N-(methylcarbamoyl)acetamide|C4H8N2O3|43558898|3d|17|16|O 3.6151 0.2658 -0.0073|O 1.4268 -1.3053 0.0023|O -1.3899 -1.3486 -9.0E-4|N -0.012 0.5335 0.0013|N -2.3028 0.7853 -4.0E-4|C 1.2348 -0.0927 0.0025,1-2,3-1|C 2.3627 0.9172 0.0046,0-1,5-1|C -1.2491 -0.1267 -3.0E-4,2-2,3-1,4-1|C -3.6856 0.3714 -0.0018,4-1|H -0.0344 1.5499 0.0025,3-1|H 2.2824 1.5504 -0.8844,6-1|H 2.2912 1.5355 0.9048,6-1|H -2.0944 1.7779 -0.0448,4-1|H -3.9999 0.2233 -1.038,8-1|H -4.285 1.1614 0.4564,8-1|H -3.8063 -0.5616 0.5545,8-1|H 4.2989 0.957 -0.0039,0-1',
  '2-hydroxy-N-methyl-acetamide|C3H7NO2|223579|3d|13|12|O 2.3973 0.0072 0.0061|O 0.0563 1.3362 -0.0024|N -1.1753 -0.637 2.0E-4|C 1.2214 -0.774 -0.0048,0-1|C -0.0076 0.1098 -0.0026,1-2,2-1,3-1|C -2.4921 -0.0422 0.0034,2-1|H 1.2152 -1.404 0.8897,3-1|H 1.2217 -1.4138 -0.8926,3-1|H -1.1162 -1.651 0.0188,2-1|H -3.0984 -0.5486 -0.7515,5-1|H -2.4448 1.0276 -0.2133,5-1|H -2.9349 -0.2002 0.9899,5-1|H 2.4325 0.4947 -0.8345,0-1',
  '2-hydroxy-N-methyl-acetohydrazide|C3H8N2O2|23508223|3d|15|14|O -2.5941 -0.1628 0.0028|O -0.5311 1.5132 -7.0E-4|N 1.0828 -0.1441 -1.0E-4|N 1.346 -1.512 8.0E-4,2-1|C -0.2287 0.3176 -8.0E-4,1-2,2-1|C -1.3096 -0.7538 -0.0029,0-1,4-1|C 2.2348 0.7418 9.0E-4,2-1|H -1.2149 -1.3681 -0.9035,5-1|H -1.2114 -1.376 0.8918,5-1|H 2.8328 0.5501 0.8969,6-1|H 1.9234 1.7897 -8.0E-4,6-1|H 2.836 0.5482 -0.8926,6-1|H 1.9231 -1.7107 -0.8154,3-1|H 1.9219 -1.7098 0.818,3-1|H -3.2435 -0.8865 2.0E-4,0-1',
  '2-hydroxy-N-methyl-acrylamide|C4H7NO2|21834996|3d|14|13|O 1.2935 -1.5421 -9.0E-4|O -0.4801 1.5878 -8.0E-4|N -1.2243 -0.6084 0.0015|C -0.256 0.3806 0.0015,1-2,2-1|C -2.6398 -0.3189 -0.0012,2-1|C 1.1333 -0.1716 1.0E-4,0-1,3-1|C 2.1734 0.6727 -1.0E-4,5-2|H -0.9431 -1.5844 0.0265,2-1|H -3.0068 -0.3981 1.0252,4-1|H -3.1419 -1.0608 -0.6266,4-1|H -2.8335 0.6856 -0.3851,4-1|H 3.1922 0.2982 -0.0011,6-1|H 2.0491 1.7503 8.0E-4,6-1|H 2.2468 -1.7361 -0.0017,0-1',
  '2-hydroxy-N-methyl-propionamide|C4H9NO2|547067|3d|16|15|O -2.0873 0.7562 -0.1932|O 0.414 1.4618 0.4013|N 1.2891 -0.5856 -0.2533|C -1.1015 -0.2422 -0.3973,0-1|C 0.264 0.3201 -0.0286,1-2,2-1,3-1|C -1.4527 -1.4419 0.4683,3-1|C 2.6744 -0.2684 0.0028,2-1|H -1.1061 -0.5233 -1.456,3-1|H -2.4783 -1.7707 0.268,5-1|H -1.4055 -1.1824 1.5322,5-1|H -0.781 -2.288 0.2959,5-1|H 1.081 -1.4867 -0.6727,2-1|H 2.7599 0.4458 0.8257,6-1|H 3.1014 0.1653 -0.9049,6-1|H 3.2011 -1.1923 0.2523,6-1|H -1.9094 1.4756 -0.8231,0-1',
  '2-hydroxy-N-methylol-acetamide|C3H7NO3|285173|3d|14|13|O -2.639 0.1441 0.7366|O 2.8052 0.0707 0.2528|O 0.4597 1.3082 -0.2145|N -0.7052 -0.7032 -0.2569|C 0.43 0.0832 -0.1331,2-2,3-1|C -2.0172 -0.1503 -0.5025,0-1,3-1|C 1.6664 -0.7527 0.1176,1-1,4-1|H -0.6275 -1.7104 -0.1503,3-1|H -1.942 0.768 -1.091,5-1|H -2.614 -0.8904 -1.0418,5-1|H 1.5325 -1.3291 1.0382,6-1|H 1.8175 -1.4347 -0.7249,6-1|H -2.5424 -0.6473 1.293,0-1|H 3.5661 -0.514 0.4099,1-1',
  '2-hydroxy-N-methylol-propionamide|C4H9NO3|236712|3d|17|16|O 2.6466 0.4121 0.2632|O 0.3505 1.611 -0.3732|O -3.2281 -0.5964 0.1352|N -0.9257 -0.247 0.1737|C 1.4795 -0.3813 0.4001,0-1|C 0.2629 0.4481 0.0156,1-2,3-1,4-1|C 1.6214 -1.5969 -0.5018,4-1|C -2.2071 0.3504 -0.1128,2-1,3-1|H 1.3929 -0.6827 1.4489,4-1|H 0.8026 -2.3094 -0.3654,6-1|H 2.5649 -2.1157 -0.2996,6-1|H 1.6406 -1.3032 -1.5577,6-1|H -0.9145 -1.1964 0.5326,3-1|H -2.2358 0.6549 -1.1629,7-1|H -2.3501 1.2287 0.5236,7-1|H 2.7611 0.6225 -0.6794,0-1|H -3.0984 -0.9207 1.0424,2-1',
  '2-hydroxy-N-vinyl-acetamide|C4H7NO2|22709342|3d|14|13|O 2.8889 0.2081 -0.0097|O 0.7234 -1.3883 0.0026|N -0.7356 0.4304 0.0013|C 1.629 0.845 0.0075,0-1|C 0.512 -0.1781 0.0032,1-2,2-1,3-1|C -1.9128 -0.2585 -0.0015,2-1|C -3.105 0.3414 -0.0033,5-2|H 1.5522 1.4584 0.9106,3-1|H 1.5399 1.4813 -0.8785,3-1|H -0.7873 1.4463 0.0024,2-1|H -1.8462 -1.341 -0.0024,5-1|H 3.5647 0.9072 -0.0040,0-1|H -4.0152 -0.2486 -0.0056,6-1|H -3.2013 1.422 -0.0025,6-1',
  '2-hydroxyacetaldehyde|C2H4O2|756|3d|8|7|O 1.3619 0.6173 6.0E-4|O -1.3528 0.552 -8.0E-4|C 0.7455 -0.6508 -0.0012,0-1|C -0.7545 -0.5186 0.0014,1-2,2-1|H 1.0616 -1.2139 0.8809,2-1|H 1.0469 -1.1912 -0.9023,2-1|H -1.3091 -1.4725 0.0029,3-1|H 1.1476 1.0462 0.8467,0-1',
  '2-hydroxyacetamidine|C2H6N2O|412910|3d|11|10|O 1.7755 0.0229 0.4699|N -1.1167 1.1746 0.1343|N -1.061 -1.1772 0.141|C 0.9061 0.0084 -0.6456,0-1|C -0.504 -0.0287 -0.0996,1-1,2-2,3-1|H 1.1172 -0.8656 -1.2683,3-1|H 1.0667 0.9159 -1.2341,3-1|H -2.0588 1.2168 0.5077,1-1|H -0.6535 2.058 -0.0512,1-1|H 1.6993 -0.8394 0.9134,0-1|H -0.4225 -1.9439 -0.0954,2-1',
  '2-hydroxyacetic acid 1-hydroxyethyl ester|C4H8O4|21482702|3d|16|15|O 0.3917 0.586 -0.1531|O 2.0006 -1.0569 -0.7421|O -3.1467 0.0823 -0.0724|O -0.8626 -1.1879 0.6296|C 1.6155 -0.0761 0.2155,0-1,1-1|C 2.7029 0.9782 0.349,4-1|C -0.7678 -0.0838 0.1115,0-1,3-2|C -1.9337 0.7582 -0.3381,2-1,6-1|H 1.4999 -0.5652 1.191,4-1|H 2.8571 1.4917 -0.6067,5-1|H 3.6567 0.5229 0.6332,5-1|H 2.4265 1.7364 1.0883,5-1|H -1.9306 1.7034 0.2119,7-1|H -1.8585 0.9343 -1.4148,7-1|H 1.5272 -1.8762 -0.5186,1-1|H -3.8688 0.6581 -0.3767,2-1',
  '2-hydroxyacetic acid 2-aminoethyl ester|C4H9NO3|105540|3d|17|16|O -0.1472 -0.5088 0.0017|O 3.3964 -0.1266 -0.0119|O 1.176 1.3827 0.0026|N -3.7669 0.1982 0.0039|C -1.3217 0.3092 -0.0045,0-1|C -2.5454 -0.5929 -0.0073,3-1,4-1|C 1.0393 0.1668 0.0048,0-1,2-2|C 2.1695 -0.8287 0.0106,1-1,6-1|H -1.3192 0.946 0.8887,4-1|H -1.3146 0.9438 -0.8991,4-1|H -2.5293 -1.2386 -0.8923,5-1|H -2.5212 -1.2588 0.8629,5-1|H 2.1127 -1.452 -0.8854,7-1|H 2.1264 -1.4471 0.911,7-1|H -3.7973 0.7727 0.8452,3-1|H -4.5727 -0.4237 0.0535,3-1|H 3.475 0.3541 0.8299,1-1',
  '2-hydroxyacetic acid 2-hydroxyethyl ester|C4H8O4|15664038|3d|16|15|O -0.3294 -0.2086 0.2413|O -2.9295 -0.9127 -0.5348|O 3.2107 -0.47 -0.0799|O 1.265 1.3651 -0.3153|C -1.3568 0.7776 0.0984,0-1|C -2.7001 0.1392 0.3949,1-1,4-1|C 0.9419 0.2286 0.0026,0-1,3-2|C 1.8982 -0.9192 0.1926,2-1,6-1|H -1.1741 1.6012 0.7974,4-1|H -1.3396 1.155 -0.9306,4-1|H -3.5145 0.8652 0.318,5-1|H -2.7082 -0.3023 1.3959,5-1|H 1.6545 -1.7189 -0.5114,7-1|H 1.851 -1.2866 1.2211,7-1|H -2.9431 -0.5199 -1.4242,1-1|H 3.4481 0.1767 0.6066,2-1',
  '2-hydroxyacetic acid acetyl ester|C4H6O4|25029438|3d|14|13|O -0.4194 -0.662 0.0033|O 3.0987 -0.0976 -0.0137|O 0.8167 1.3045 0.0043|O -1.789 1.2162 -0.0024|C 1.9058 -0.8563 0.0088,1-1|C 0.7273 0.0844 0.0055,0-1,2-2,4-1|C -1.6111 0.0057 -6.0E-4,0-1,3-2|C -2.729 -0.9949 -0.0052,6-1|H 1.8722 -1.4874 -0.8834,4-1|H 1.8875 -1.4611 0.9194,4-1|H -2.6722 -1.6105 -0.9065,7-1|H -2.6733 -1.6176 0.8913,7-1|H -3.6876 -0.468 -0.0034,7-1|H 3.8394 -0.7276 -0.0101,1-1',
  '2-hydroxyacetic acid amino ester|C2H5NO3|22223282|3d|11|10|O -1.1232 0.747 2.0E-4|O 2.357 -0.0838 7.0E-4|O -0.0545 -1.3099 -2.0E-4|N -2.3607 -0.0196 3.0E-4,0-1|C 1.2172 0.7524 -5.0E-4,1-1|C -0.0358 -0.0861 -5.0E-4,0-1,2-2,4-1|H 1.2375 1.3721 -0.9013,4-1|H 1.2366 1.3733 0.8994,4-1|H 3.138 0.4953 1.0E-4,1-1|H -2.2483 -0.6077 0.8249,3-1|H -2.2482 -0.6082 -0.8239,3-1',
  '2-hydroxyacetic acid carbamoyl ester|C3H5NO4|21202703|3d|13|12|O -0.4217 -0.6779 -0.0032|O 3.0888 -0.0684 0.014|O 0.7894 1.3049 -0.0050|O -1.8029 1.1812 0.0028|N -2.6484 -0.95 0.0050|C 1.9054 -0.8416 -0.0086,1-1|C 0.715 0.084 -0.0060,0-1,2-2,5-1|C -1.6255 -0.0322 0.0011,0-1,3-2,4-1|H 1.8794 -1.4729 0.8836,5-1|H 1.895 -1.4468 -0.9191,5-1|H 3.8372 -0.6892 0.0106,1-1|H -3.6199 -0.6583 0.0090,4-1|H -2.4632 -1.9475 0.0040,4-1',
  '2-hydroxyacetic acid ethyl ester|C4H8O3|12184|3d|15|14|O -0.7034 0.4554 -0.0026|O 2.8523 0.2084 0.0134|O 0.6908 -1.3843 -0.0034|C -1.8458 -0.4068 0.0026,0-1|C -3.1016 0.4387 0.0048,3-1|C 0.5081 -0.1745 -0.0051,0-1,2-2|C 1.5995 0.8632 -0.0096,1-1,5-1|H -1.8284 -1.0413 -0.8905,3-1|H -1.8229 -1.038 0.898,3-1|H -3.9963 -0.19 0.0089,4-1|H -3.1245 1.0922 0.8831,4-1|H -3.1301 1.0887 -0.8759,4-1|H 1.5184 1.4835 0.8866,6-1|H 1.5335 1.4799 -0.9098,6-1|H 2.9497 -0.2685 -0.8286,1-1',
  '2-hydroxyacetic acid hydrazino ester|C2H6N2O3|20617653|3d|13|12|O -0.6918 0.5671 0.1075|O 2.8506 0.1177 -0.0868|O 0.5888 -1.3621 -0.0243|N -1.8223 -0.3482 0.1164,0-1|N -3.0301 0.3465 -0.1645,3-1|C 1.6306 0.8234 0.0219,1-1|C 0.4741 -0.1445 0.0299,0-1,2-2,5-1|H 1.5359 1.4931 -0.8375,5-1|H 1.634 1.3896 0.9574,5-1|H -1.8361 -0.6194 1.1,3-1|H 3.5649 0.7774 -0.0869,1-1|H -3.144 1.1029 0.5088,4-1|H -3.8176 -0.2837 -0.02,4-1',
  '2-hydroxyacetic acid methyl ester|C3H6O3|66774|3d|12|11|O -1.1312 0.6991 8.0E-4|O 2.3515 -0.0585 0.0112|O -0.0171 -1.3226 -0.0049|C 1.2064 0.7703 -0.0089,1-1|C -0.0234 -0.0991 -0.0044,0-1,2-2,3-1|C -2.3861 0.0108 0.0062,0-1|H 1.2169 1.3942 0.8885,3-1|H 1.229 1.3917 -0.908,3-1|H -2.4849 -0.6037 -0.8937,5-1|H -3.1838 0.7584 0.01,5-1|H -2.4768 -0.6042 0.9067,5-1|H 2.3781 -0.5429 -0.8317,1-1',
  '2-hydroxyacetic acid methylol ester|C3H6O4|22892553|3d|13|12|O -0.6521 -0.8359 0.1664|O 2.7494 0.1901 -0.2321|O -2.5279 0.3407 -0.687|O 0.3245 1.2503 0.3335|C 1.6598 -0.7082 -0.1695,1-1|C 0.3914 0.044 0.1403,0-1,3-2,4-1|C -1.945 -0.2809 0.4483,0-1,2-1|H 1.5588 -1.2042 -1.1388,4-1|H 1.8499 -1.4376 0.6227,4-1|H -2.5935 -1.1105 0.7439,6-1|H -1.9039 0.4226 1.2881,6-1|H 3.5431 -0.3348 -0.4319,1-1|H -2.2053 1.2576 -0.7076,2-1',
  '2-hydroxyacetic acid vinyl ester|C4H6O3|17820764|3d|13|12|O 0.6678 -0.6697 -0.2326|O -2.8196 0.0061 0.2037|O -0.4857 1.3435 -0.0533|C -1.6528 -0.7754 0.0412,1-1|C -0.4453 0.1205 -0.0862,0-1,2-2,3-1|C 1.8482 0.0374 -0.3522,0-1|C 2.8873 -0.0623 0.4795,5-2|H -1.7554 -1.3747 -0.8677,3-1|H -1.5356 -1.417 0.9191,3-1|H 1.8487 0.685 -1.2192,5-1|H -3.5686 -0.6091 0.2814,1-1|H 3.7847 0.5228 0.3133,6-1|H 2.8561 -0.7272 1.3354,6-1',
  '2-hydroxyacetimidic acid ethyl ester|C4H9NO2|12383661|3d|16|15|O -0.8007 0.5596 -6.0E-4|O 2.5733 -0.8487 -0.0078|N 1.2483 1.5375 -0.0028|C -1.6381 -0.6079 -0.0063,0-1|C -3.0885 -0.1744 8.0E-4,3-1|C 0.5444 0.4541 0.0071,0-1,2-2|C 1.1613 -0.9203 0.0097,1-1,5-1|H -1.4404 -1.1962 -0.9081,3-1|H -1.4356 -1.2101 0.8851,3-1|H -3.756 -1.0405 -0.0039,4-1|H -3.3045 0.4339 0.8853,4-1|H -3.3092 0.447 -0.8735,4-1|H 0.8584 -1.4535 0.9147,6-1|H 0.8395 -1.4673 -0.8804,6-1|H 2.2478 1.307 -0.0017,2-1|H 2.9077 -1.7617 -0.0019,1-1',
  '2-hydroxyacetohydrazide|C2H6N2O2|350536|3d|12|11|O -2.3906 0.0693 0.0035|O -0.0133 1.2896 -0.0017|N 1.2075 -0.6416 7.0E-4|N 2.4316 -0.0041 0.0015,2-1|C -1.2539 -0.771 -0.0031,0-1|C 0.0187 0.0577 -9.0E-4,1-2,2-1,4-1|H -1.277 -1.3873 -0.9063,4-1|H -1.2756 -1.4213 0.8763,4-1|H 1.2141 -1.6572 8.0E-4,2-1|H 2.9411 -0.3432 0.8165,3-1|H 2.9429 -0.3447 -0.8117,3-1|H -2.3969 0.5452 0.8516,0-1',
  '2-hydroxyacetyl chloride|C2H3ClO2|14976555|3d|8|7|Cl -1.9849 -0.6174 -0.0177|O 1.945 -0.1224 -0.0241|O -0.2411 1.3822 0.0032|C 0.715 -0.8119 0.0254,1-1|C -0.4341 0.1695 0.0132,0-1,2-2,3-1|H 0.6763 -1.4016 0.9459,3-1|H 0.6446 -1.4664 -0.8482,3-1|H 2.6509 -0.791 -0.0080,1-1',
  '2-hydroxyacrolein|C3H4O2|17803147|3d|9|8|O -0.5766 -1.3776 0|O 1.8599 -0.0304 -2.0E-4|C -0.5143 -0.0038 1.0E-4,0-1|C 0.8242 0.6244 2.0E-4,1-2,2-1|C -1.5932 0.7873 -2.0E-4,2-2|H 0.8415 1.7274 1.0E-4,3-1|H -2.5896 0.3574 -3.0E-4,4-1|H -1.5172 1.8694 -2.0E-4,4-1|H 0.3363 -1.7137 1.0E-4,0-1',
  '2-hydroxyacrylamide|C3H5NO2|22677203|3d|11|10|O -1.3429 1.2166 3.0E-4|O 1.3901 -1.1263 3.0E-4|N 1.3504 1.169 -1.0E-4|C -0.7314 -0.0201 -2.0E-4,0-1|C 0.7596 -0.0735 -2.0E-4,1-2,2-1,3-1|C -1.4258 -1.1657 -1.0E-4,3-2|H 0.8117 2.0296 -4.0E-4,2-1|H 2.3604 1.2655 -1.0E-4,2-1|H -2.5111 -1.1569 1.0E-4,5-1|H -0.9448 -2.138 -3.0E-4,5-1|H -2.3059 1.0787 4.0E-4,0-1',
  '2-hydroxyacrylic acid amino ester|C3H5NO3|21850987|3d|12|11|O 1.1224 0.7392 -3.0E-4|O -1.3513 1.4849 1.0E-4|O 0.6308 -1.5232 1.0E-4|N 2.5085 0.2979 -1.0E-4,0-1|C -1.111 0.1267 1.0E-4,1-1|C 0.2983 -0.3463 3.0E-4,0-1,2-2,4-1|C -2.0977 -0.7792 -3.0E-4,4-2|H -3.1375 -0.4676 -6.0E-4,6-1|H -1.9071 -1.8471 -5.0E-4,6-1|H 2.8622 0.7934 -0.8171,3-1|H 2.8622 0.7943 0.8164,3-1|H -2.3144 1.6224 0,1-1',
  '2-hydroxyacrylic acid methyl ester|C4H6O3|12721322|3d|13|12|O -1.1472 0.6731 4.0E-4|O 1.3012 1.513 -2.0E-4|O -0.5773 -1.561 0|C -0.2796 -0.3755 6.0E-4,0-1,2-2|C 1.1103 0.1471 4.0E-4,1-1,3-1|C -2.5361 0.3262 -7.0E-4,0-1|C 2.1286 -0.7229 -6.0E-4,4-2|H -2.7844 -0.2447 0.8992,5-1|H -2.7833 -0.244 -0.9012,5-1|H -3.1176 1.2519 -7.0E-4,5-1|H 3.1566 -0.3745 -0.0013,6-1|H 1.9759 -1.7968 -6.0E-4,6-1|H 2.2586 1.6852 -7.0E-4,1-1',
  '2-hydroxyacrylic acid|C3H4O3|37873|3d|10|9|O 1.2739 1.2378 2.0E-4|O -1.3318 1.1389 0|O -1.3896 -1.1325 2.0E-4|C 0.7217 -0.0285 -3.0E-4,0-1|C -0.7583 -0.0852 -2.0E-4,1-1,2-2,3-1|C 1.4841 -1.1305 0,3-2|H 2.5671 -1.0625 3.0E-4,5-1|H 1.0507 -2.125 0,5-1|H 2.2425 1.1477 4.0E-4,0-1|H -2.3114 1.0863 3.0E-4,1-1',
  '2-hydroxyacrylonitrile|C3H3NO|21834977|3d|8|7|O 1.1994 1.1899 -1.0E-4|N -2.0518 0.0039 -1.0E-4|C 0.5306 -0.0178 1.0E-4,0-1|C 1.2133 -1.1679 -1.0E-4,2-2|C -0.8915 -0.0082 1.0E-4,1-3,2-1|H 2.2985 -1.1809 -2.0E-4,3-1|H 0.7088 -2.1293 0,3-1|H 2.1562 1.0145 -1.0E-4,0-1',
  '2-hydroxybut-1-ene-1,3-dione|C4H4O3|19807672|3d|11|10|O 0.2018 1.8314 -3.0E-4|O -0.9496 -1.5949 -3.0E-4|O 2.4714 -0.5816 0|C -1.0116 -0.3655 1.0E-4,1-2|C -2.342 0.3403 2.0E-4,3-1|C 0.226 0.4578 2.0E-4,0-1,3-1|C 1.404 -0.0875 1.0E-4,2-2,5-2|H -2.438 0.9508 -0.9015,4-1|H -2.4314 0.9639 0.8936,4-1|H -3.149 -0.3982 0.0090,4-1|H 1.1147 2.1683 -3.0E-4,0-1',
  '2-hydroxybut-3-enal|C4H6O2|10057444|3d|12|11|O -0.3985 1.5473 -0.061|O -2.1668 -0.4931 -0.2455|C 0.0345 0.2854 0.4078,0-1|C 1.1937 -0.1646 -0.4214,2-1|C -1.0671 -0.7374 0.2411,1-2,2-1|C 2.4042 -0.4376 0.079,3-2|H 0.2837 0.3652 1.4709,2-1|H 1.0441 -0.2634 -1.4943,3-1|H -0.8399 -1.7477 0.6256,4-1|H -1.1127 1.8486 0.5264,0-1|H 3.2097 -0.755 -0.5741,5-1|H 2.6125 -0.3507 1.1396,5-1',
  '2-hydroxybut-3-enamide|C4H7NO2|21835817|3d|14|13|O 0.1907 -1.7734 -0.4433|O -1.7741 -0.3574 0.8376|N -1.3665 1.4265 -0.5557|C 0.264 -0.3583 -0.4682,0-1|C -1.0583 0.2111 0.0162,1-2,2-1,3-1|C 1.3307 0.077 0.488,3-1|C 2.4136 0.7744 0.1254,5-2|H 0.4727 -0.0402 -1.4955,3-1|H 1.2236 -0.2036 1.5333,5-1|H -0.4586 -2.0442 -1.1149,0-1|H -0.7573 1.8829 -1.227,2-1|H -2.2238 1.913 -0.315,2-1|H 3.1577 1.0559 0.8624,6-1|H 2.5761 1.0753 -0.9036,6-1',
  '2-hydroxybut-3-enenitrile|C4H5NO|22060|3d|11|10|O -0.0064 -1.7547 0.1006|N -2.234 0.8008 0.0946|C 0.0598 -0.4035 -0.3473,0-1|C 1.1542 0.2834 0.4115,2-1|C 2.2463 0.8035 -0.1611,3-2|C -1.2199 0.2705 -0.0982,1-3,2-1|H 0.2756 -0.4198 -1.4215,2-1|H 1.0616 0.3465 1.4937,3-1|H 3.0089 1.2814 0.4441,4-1|H 2.3987 0.7631 -1.234,4-1|H -0.6734 -2.2116 -0.4404,0-1',
  '2-hydroxybut-3-enoic acid|C4H6O3|160534|3d|13|12|O -0.0658 -1.8372 -0.1624|O 0.9571 1.6175 -0.2366|O 2.0827 -0.2505 0.3797|C -0.2261 -0.4499 -0.395,0-1|C -1.3473 0.0405 0.4686,3-1|C 1.0633 0.2757 -0.0473,1-1,2-2,3-1|C -2.4639 0.6038 -0.0070,4-2|H -0.4293 -0.3063 -1.462,3-1|H -1.2458 -0.0785 1.5448,4-1|H 0.5986 -2.1655 -0.7922,0-1|H -3.2432 0.9358 0.6702,6-1|H -2.6195 0.7436 -1.071,6-1|H 1.7852 2.0867 0.0012,1-1',
  '2-hydroxybut-3-ynoic acid|C4H4O3|170267|3d|11|10|O 0.1242 -1.8182 0.1646|O -1.1383 1.539 0.3934|O -1.9083 -0.2962 -0.697|C 0.173 -0.4515 0.5455,0-1|C -1.0582 0.2403 0.0018,1-1,2-2,3-1|C 1.4004 0.1481 0.0124,3-1|C 2.4072 0.6386 -0.4206,5-3|H 0.1508 -0.4054 1.6391,3-1|H -0.6351 -2.2222 0.6187,0-1|H -1.9437 1.9769 0.0444,1-1|H 3.3 1.0739 -0.8048,6-1',
  '2-hydroxybutyraldehyde|C4H8O2|10154000|3d|14|13|O -0.1593 -1.4327 -0.6017|O -1.8859 0.6491 -0.386|C 1.3952 -0.0071 0.5709|C -0.0151 -0.5944 0.5274,0-1,2-1|C 1.7262 0.8849 -0.6205,2-1|C -1.0611 0.5001 0.5099,1-2,3-1|H 1.5263 0.5739 1.4915,2-1|H 2.1227 -0.8274 0.5926,2-1|H -0.1834 -1.2004 1.4244,3-1|H 1.6247 0.3409 -1.5647,4-1|H 1.076 1.7643 -0.6567,4-1|H 2.7598 1.2386 -0.5466,4-1|H -1.0546 1.1738 1.3844,5-1|H -1.0254 -1.8699 -0.5343,0-1',
  '2-hydroxybutyramide|C4H9NO2|10197643|3d|16|15|O -0.6024 -1.6899 -0.2028|O 1.5853 -0.5766 0.8813|N 1.4612 1.293 -0.4485|C -0.246 -0.4091 -0.6953,0-1|C -1.4202 0.5538 -0.4967,3-1|C -1.8013 0.7631 0.9647,4-1|C 1.0233 0.0657 -0.0027,1-2,2-1,3-1|H -0.0377 -0.5074 -1.7672,3-1|H -1.2063 1.5274 -0.951,4-1|H -2.2979 0.1462 -1.0137,4-1|H -2.0627 -0.1834 1.448,5-1|H -0.986 1.2255 1.5292,5-1|H -2.6708 1.425 1.0329,5-1|H 0.1069 -2.307 -0.4514,0-1|H 0.9999 1.8011 -1.1959,2-1|H 2.2923 1.7221 -0.0553,2-1',
  '2-hydroxybutyramidine|C4H10N2O|21705535|3d|17|16|O -0.0424 1.9429 0.155|N -1.6534 -0.9297 0.8952|N -1.1679 -0.2778 -1.3174|C 0.2523 0.5845 0.4544,0-1|C 1.576 0.1911 -0.202,3-1|C 1.9545 -1.2586 0.0576,4-1|C -0.9191 -0.2524 -0.0428,1-1,2-2,3-1|H 0.3431 0.4932 1.5428,3-1|H 2.3694 0.8494 0.173,4-1|H 1.533 0.3692 -1.2838,4-1|H 2.9386 -1.472 -0.3718,5-1|H 1.2378 -1.9505 -0.395,5-1|H 2.0029 -1.4646 1.1317,5-1|H -0.8153 2.1987 0.687,0-1|H -1.4325 -0.8869 1.8844,1-1|H -2.4467 -1.5017 0.6264,1-1|H -1.9824 -0.8796 -1.4816,2-1',
  '2-hydroxybutyric acid amino ester|C4H9NO3|20432731|3d|17|16|O -1.5239 -1.4612 -0.18|O 1.3859 0.5949 -0.5702|O 0.9279 -1.1526 0.8797|N 2.6877 0.6025 0.0777,1-1|C -0.7557 -0.3825 -0.6896,0-1|C -1.5236 0.9248 -0.4849,4-1|C -1.8013 1.251 0.9783,5-1|C 0.603 -0.377 -0.011,1-1,2-2,4-1|H -0.6053 -0.5643 -1.7598,4-1|H -2.4886 0.8527 -1.0013,5-1|H -0.9752 1.7598 -0.936,5-1|H -0.8725 1.3926 1.5394,6-1|H -2.3792 0.4569 1.4613,6-1|H -2.3794 2.1779 1.0514,6-1|H -1.0734 -2.286 -0.4303,0-1|H 3.2993 0.5036 -0.7313,3-1|H 2.7456 1.5774 0.3683,3-1',
  '2-hydroxybutyric acid|C4H8O3|11266|3d|15|14|O 0.5008 1.5678 -0.2054|O -1.5044 -1.4038 -0.2513|O -1.9812 0.7088 0.4437|C 1.2437 -0.642 0.3869|C 0.2386 0.1889 -0.4127,0-1,3-1|C 2.6994 -0.3188 0.0687,3-1|C -1.197 -0.101 -0.0299,1-1,2-2,4-1|H 1.0707 -1.7098 0.2083,3-1|H 1.0853 -0.4748 1.46,3-1|H 0.3455 -7.0E-4 -1.4862,4-1|H 3.3646 -0.9725 0.6416,5-1|H 2.9433 0.7167 0.3255,5-1|H 2.9073 -0.4693 -0.9954,5-1|H 0.4676 1.7396 0.7513,0-1|H -2.4281 -1.6109 0.0062,1-1',
  '2-hydroxybutyrohydrazide|C4H10N2O2|534009|3d|18|17|O 1.5748 -1.4188 0.2246|O -0.8533 -1.2291 -0.8752|N -1.4659 0.5568 0.4786|N -2.741 0.6252 -0.0442,2-1|C 0.7605 -0.3596 0.699,0-1|C 1.486 0.9725 0.4877,4-1|C 1.8323 1.2572 -0.9697,5-1|C -0.5935 -0.4043 -8.0E-4,1-2,2-1,4-1|H 0.5981 -0.5151 1.7722,4-1|H 0.8979 1.807 0.8845,5-1|H 2.427 0.9493 1.0515,5-1|H 0.9314 1.3357 -1.5857,6-1|H 2.4707 0.4736 -1.3893,6-1|H 2.3734 2.2059 -1.0468,6-1|H -1.2227 1.1978 1.2269,2-1|H 1.1474 -2.2539 0.4807,0-1|H -3.387 0.5328 0.7387,3-1|H -2.864 1.5722 -0.4001,3-1',
  '2-hydroxybutyronitrile|C4H7NO|20553|3d|13|12|O -0.3849 1.8643 -0.0783|N -1.8817 -1.1485 -0.1453|C 1.3429 0.2129 -0.3402|C 0.0349 0.5765 0.368,0-1,2-1|C 1.9239 -1.1178 0.116,2-1|C -1.0352 -0.3873 0.0799,1-3,3-1|H 1.1899 0.1902 -1.427,2-1|H 2.0779 1.0079 -0.1617,2-1|H 0.2082 0.6406 1.4481,3-1|H 2.8891 -1.2917 -0.3706,4-1|H 1.2676 -1.9548 -0.1407,4-1|H 2.0858 -1.1238 1.1986,4-1|H -1.1619 2.1205 0.4479,0-1',
  '2-hydroxyethanehydroxamic acid|C2H5NO3|21201335|3d|11|10|O 2.3827 0.0865 -0.0088|O -0.0128 1.2827 0.0038|O -2.4094 0.0119 -0.0071|N -1.1877 -0.67 0.0013,2-1|C 1.2533 -0.7624 0.0045,0-1|C -0.0259 0.0514 0.0063,1-2,3-1,4-1|H 1.2715 -1.399 -0.8853,4-1|H 1.2818 -1.3852 0.9037,4-1|H -1.2366 -1.6808 -0.0687,3-1|H 3.1704 -0.4836 -0.0082,0-1|H -2.9229 -0.5555 -0.6065,2-1',
  '2-hydroxyethenone|C2H2O2|15214551|3d|6|5|O -1.657 0.4 0|O 1.7104 0.2358 0|C -0.6432 -0.5146 0,0-1|C 0.5898 -0.1213 0,1-2,2-2|H -0.9664 -1.5437 -2.0E-4,2-1|H -2.4903 -0.1027 -1.0E-4,0-1',
  '2-hydroxyethoxymethanediol|C3H8O4|5231673|3d|15|14|O -0.2918 -0.0308 -0.8209|O 3.0688 0.0256 0.5575|O -1.9774 -1.1614 0.446|O -1.9498 1.1969 0.3871|C 0.7029 0.0030 0.1929,0-1|C 2.0729 -0.0288 -0.4567,1-1,4-1|C -1.6255 -0.0045 -0.3059,0-1,2-1,3-1|H 0.6004 0.9107 0.7989,4-1|H 0.5992 -0.8579 0.8631,4-1|H 2.2013 0.8232 -1.1326,5-1|H 2.2037 -0.945 -1.0418,5-1|H -2.2679 -0.0351 -1.192,6-1|H 3.9318 0.0036 0.11,1-1|H -1.5478 -1.0768 1.3133,2-1|H -2.6397 1.655 -0.1222,3-1',
  '2-hydroxyethyl(methanidyl)ammonium|C3H9NO|23378678|3d|14|13|O -1.8583 -0.739 0.1846|N 0.9212 -0.3367 -0.3085|C 0.0454 0.7213 0.2553,1-1|C -1.3694 0.5226 -0.2514,0-1,2-1|C 2.2612 -0.1682 0.12,1-1|H 0.0838 0.6275 1.3468,2-1|H 0.4368 1.6953 -0.0583,2-1|H 0.8772 -0.3175 -1.3372,1-1|H 0.5739 -1.265 -0.0288,1-1|H -2.0251 1.3035 0.1461,3-1|H -1.4077 0.5547 -1.3454,3-1|H 2.6047 -0.6546 1.0249,4-1|H 2.9473 0.4266 -0.4709,4-1|H -2.7656 -0.8257 -0.1544,0-1',
  '2-hydroxyethyl(methanidyl)oxonium|C3H8O2|21059566|3d|13|12|O -0.899 0.2752 0.3068|O 1.8343 0.7536 -0.1631|C -0.0703 -0.7082 -0.2561,0-1|C 1.3592 -0.5296 0.2253,1-1,2-1|C -2.2242 0.209 -0.1128,0-1|H -0.4331 -1.7032 0.0259,2-1|H -0.0995 -0.6135 -1.3491,2-1|H 1.4195 -0.6033 1.3163,3-1|H 2.0083 -1.2909 -0.2182,3-1|H -0.5272 1.1863 0.1812,0-1|H -2.8474 -0.4586 0.4589,4-1|H -2.4328 0.6829 -1.0581,4-1|H 2.7488 0.8281 0.1588,1-1',
  '2-hydroxyethyl(methyl)carbamic acid|C4H9NO3|22019447|3d|17|16|O -3.1605 -0.3941 -0.0891|O 1.0 -1.6874 0.2128|O 2.5402 -0.1552 -0.3846|N 0.3903 0.5384 0.2022|C -0.9596 0.1958 0.638,3-1|C -1.8644 -0.0479 -0.5592,0-1,4-1|C 0.659 1.9541 -0.0019,3-1|C 1.395 -0.4038 -0.0183,1-1,2-2,3-1|H -1.3555 0.9975 1.2727,4-1|H -0.9318 -0.7025 1.2654,4-1|H -1.4869 -0.8675 -1.1794,5-1|H -1.948 0.8483 -1.1822,5-1|H -0.0348 2.3468 -0.7504,6-1|H 1.6828 2.1223 -0.3461,6-1|H 0.5141 2.4811 0.9458,6-1|H -3.7169 -0.5447 -0.8723,0-1|H 1.7259 -2.3267 0.0498,1-1',
  '2-hydroxyethyl(oxido)ammonium|C2H7NO2|18706137|3d|12|11|O -1.6704 0.6789 -0.3504|O 1.6768 0.6 0.4111|N 1.0646 -0.0762 -0.5855,1-1|C 0.0189 -0.9937 -0.0717,2-1|C -1.0899 -0.209 0.5964,0-1,3-1|H -0.3361 -1.52 -0.9628,3-1|H 0.52 -1.6876 0.6089,3-1|H -1.8681 -0.8888 0.9565,4-1|H -0.719 0.3796 1.4411,4-1|H 0.6204 0.5515 -1.2837,2-1|H 1.7343 -0.6498 -1.1333,2-1|H -2.3831 1.157 0.107,0-1',
  '2-hydroxyethyl-methanidyl-methyl-ammonium|C4H11NO|23378680|3d|17|16|O 2.0346 -0.4078 0.7277|N -0.7546 -0.0487 0.2141|C 0.2616 -0.1998 -0.8768,1-1|C 1.5943 0.3408 -0.3976,0-1,2-1|C -1.9171 -0.9834 0.0721,1-1|C -1.2189 1.2989 0.2605,1-1|H -0.3007 -0.2771 1.1101,1-1|H 0.3547 -1.2744 -1.0726,2-1|H -0.0992 0.2993 -1.7837,2-1|H 2.3425 0.2353 -1.1897,3-1|H 1.5365 1.3976 -0.1185,3-1|H -2.409 -0.8028 -0.8889,4-1|H -1.5331 -2.0065 0.1202,4-1|H -2.605 -0.8132 0.9063,4-1|H -1.0107 1.9059 1.1338,5-1|H -1.7827 1.7203 -0.5645,5-1|H 2.8945 -0.041 0.9955,0-1',
  '2-hydroxyethylcarbamic acid|C3H7NO3|14274741|3d|14|13|O -2.4332 0.8161 -0.4525|O 2.1843 1.0359 -0.1018|O 1.6017 -1.1173 -0.5012|N 0.1647 0.3437 0.605|C -0.939 -0.5607 0.8286,3-1|C -1.906 -0.5 -0.3416,0-1,4-1|C 1.3275 -0.0177 -0.0366,1-1,2-2,3-1|H -1.4291 -0.2381 1.7526,4-1|H -0.5576 -1.5783 0.9587,4-1|H -2.7414 -1.1879 -0.1819,5-1|H -1.4196 -0.7597 -1.2875,5-1|H 0.0782 1.2997 0.9364,3-1|H -1.6846 1.4181 -0.6029,0-1|H 3.0207 0.7987 -0.5564,1-1',
  '2-hydroxyethylcyanamide|C3H6N2O|19762774|3d|12|11|O 2.2181 -0.7763 0.3563|N -0.3935 0.3326 0.6644|N -2.5558 -0.4375 -0.3374|C 0.6761 1.0022 -0.1107,1-1|C 1.6088 -0.0414 -0.6975,0-1,3-1|C -1.5537 -0.0797 0.1249,1-1,2-3|H 1.2234 1.6551 0.5782,3-1|H 0.2397 1.6202 -0.9022,3-1|H 2.397 0.4422 -1.2829,4-1|H 1.0683 -0.7424 -1.3418,4-1|H -0.0599 -0.0549 1.5574,1-1|H 2.8111 -1.4274 -0.056,0-1',
  '2-hydroxyethylurea|C3H8N2O2|73984|3d|15|14|O -2.4281 0.8275 -0.4518|O 1.567 -1.1398 -0.4906|N 0.1674 0.3568 0.6069|N 2.2329 1.0246 -0.1139|C -0.9487 -0.5511 0.8258,2-1|C -1.922 -0.4963 -0.3408,0-1,4-1|C 1.3315 -0.0218 -0.0355,1-2,2-1,3-1|H -1.4366 -0.2252 1.7501,4-1|H -0.5683 -1.5684 0.9602,4-1|H -2.7602 -1.1786 -0.1706,5-1|H -1.4296 -0.7602 -1.2823,5-1|H 0.0783 1.3145 0.9319,2-1|H -3.05 0.833 -1.1993,0-1|H 2.0215 1.9405 0.2674,3-1|H 3.1375 0.9063 -0.5578,3-1',
  '2-hydroxyguanidine|CH5N3O|80668|3d|10|9|O -1.818 -0.0652 0|N 1.6426 0.6163 0|N 0.4639 -1.3419 0|N -0.6876 0.7582 0,0-1|C 0.3991 0.0326 0,1-1,2-1,3-2|H 1.7484 1.6249 -2.0E-4,1-1|H 2.4896 0.0586 -2.0E-4,1-1|H 1.3529 -1.83 -3.0E-4,2-1|H -0.3787 -1.9064 -2.0E-4,2-1|H -2.5364 0.5898 2.0E-4,0-1',
  '2-hydroxymalonaldehyde|C3H4O3|4451502|3d|10|9|O 2.0E-4 -1.4185 0.0071|O 2.125 0.1697 -0.5241|O -2.125 0.1696 -0.5241|C 1.0E-4 -0.14 0.596,0-1|C 1.2565 0.6097 0.2225,1-2,3-1|C -1.2567 0.6095 0.2226,2-2,3-1|H -0.0095 -0.26 1.6848,3-1|H 1.3681 1.6056 0.6854,4-1|H -1.3687 1.605 0.6861,5-1|H 0.6411 -1.9664 0.4917,0-1',
  '2-hydroxymalonamide|C3H6N2O3|17801761|3d|14|13|O 0.0466 1.5728 0.9442|O -1.809 0.6602 -0.8821|O 1.8164 0.6374 -0.8722|N -1.7812 -1.3735 0.1923|N 1.7382 -1.4135 0.1653|C -0.0013 0.1882 0.6557,0-1|C -1.2778 -0.1251 -0.1015,1-2,3-1,5-1|C 1.2679 -0.1466 -0.1017,2-2,4-1,5-1|H 0.0036 -0.3407 1.6164,5-1|H -0.6007 1.7483 1.6485,0-1|H -1.3232 -2.0085 0.8382,3-1|H -2.6353 -1.7059 -0.2428,3-1|H 1.2648 -2.0486 0.7999,4-1|H 2.5828 -1.7596 -0.2779,4-1',
  '2-hydroxymalononitrile|C3H2N2O|22753628|3d|8|7|O -5.0E-4 1.7323 -0.255|N -2.1965 -0.8424 -0.1714|N 2.1968 -0.8421 -0.1712|C 0 0.4751 0.42,0-1|C -1.2262 -0.2616 0.089,1-3,3-1|C 1.2264 -0.2612 0.0887,2-3,3-1|H 0 0.6981 1.4924,3-1|H -4.0E-4 1.5625 -1.2131,0-1',
  '2-hydroxyperacetic acid|C2H4O4|9793699|3d|10|9|O 2.3312 -0.1245 0.0099|O -1.1164 0.7815 0.0013|O -0.0878 -1.2879 -0.0049|O -2.3049 -0.0557 0.0054,1-1|C 1.2217 0.7517 -0.0080,0-1|C -0.0438 -0.0651 -0.0036,1-1,2-2,4-1|H 1.2541 1.3811 0.8855,4-1|H 1.2626 1.3571 -0.9175,4-1|H 3.1322 0.4268 0.0056,0-1|H -2.4825 0.0181 -0.948,3-1',
  '2-hydroxyperoxypropionic acid|C3H6O4|10219395|3d|13|12|O -1.9985 0.8687 -0.1625|O 1.1996 -0.7365 -0.2949|O 0.5787 1.3819 0.3823|O 2.5137 -0.2178 0.0472,1-1|C -1.0927 -0.1989 -0.394,0-1|C -1.509 -1.3693 0.4796,4-1|C 0.3081 0.2718 -0.0577,1-1,2-2,4-1|H -1.1407 -0.4631 -1.4554,4-1|H -1.4419 -1.108 1.542,5-1|H -0.8806 -2.2483 0.3061,5-1|H -2.5515 -1.6428 0.2847,5-1|H -1.7869 1.5749 -0.7969,0-1|H 2.781 -0.0128 -0.8652,3-1',
  '2-hydroxypropanehydroxamic acid|C3H7NO3|410673|3d|14|13|O -1.7391 0.9521 0.7507|O 0.4462 -0.959 1.0194|O 2.6273 0.1152 -0.1604|N 1.3329 0.4836 -0.5506,2-1|C -1.0629 0.3486 -0.3397,0-1|C -1.9094 -0.8101 -0.8418,4-1|C 0.3051 -0.1305 0.1224,1-2,3-1,4-1|H -0.9692 1.096 -1.135,4-1|H -2.0837 -1.5454 -0.0482,5-1|H -1.4248 -1.3203 -1.6801,5-1|H -2.8937 -0.4549 -1.1652,5-1|H 1.2513 1.0766 -1.3684,3-1|H -1.243 1.7521 0.9952,0-1|H 2.8274 0.8299 0.4677,2-1',
  '2-hydroxypropionaldehyde|C3H6O2|855|3d|11|10|O -0.4664 -1.3421 0.0753|O 1.7836 0.0319 0.2903|C -0.5336 -0.0198 -0.4315,0-1|C -1.6188 0.7352 0.313,2-1|C 0.8352 0.5947 -0.2471,1-2,2-1|H -0.7593 -0.0609 -1.5017,2-1|H -1.4066 0.7656 1.3878,3-1|H -2.5872 0.2389 0.192,3-1|H -1.7009 1.7658 -0.0459,3-1|H 0.9468 1.6176 -0.6468,4-1|H 0.1403 -1.8453 -0.4946,0-1',
  '2-hydroxypropionamidine|C3H8N2O|4659740|3d|14|13|O -1.4086 -0.9812 0.5131|N 1.7205 0.8152 0.4468|N 0.9865 -1.1084 -0.7038|C -0.6935 0.235 0.3939,0-1|C -1.3572 1.0952 -0.6686,3-1|C 0.7523 -0.0557 0.0187,1-1,2-2,3-1|H -0.7213 0.7422 1.3636,3-1|H -1.3507 0.5964 -1.6445,4-1|H -2.4059 1.2801 -0.4132,4-1|H -0.8462 2.0571 -0.7773,4-1|H -1.4506 -1.3957 -0.3657,0-1|H 1.4948 1.6343 1.0011,1-1|H 2.6974 0.6689 0.2166,1-1|H 1.9952 -1.1685 -0.8811,2-1',
  '2-hydroxypropionic acid amino ester|C3H7NO3|6382179|3d|14|13|O -2.0185 -0.8397 -0.1682|O 1.2089 0.7065 -0.2878|O 0.5417 -1.4069 0.3864|N 2.5444 0.2325 0.0382,1-1|C -1.0902 0.2097 -0.3945,0-1|C -1.4871 1.3871 0.4789,4-1|C 0.3008 -0.2892 -0.0531,1-1,2-2,4-1|H -1.1287 0.4761 -1.4559,4-1|H -1.4286 1.1234 1.5412,5-1|H -0.8416 2.2542 0.3085,5-1|H -2.5236 1.6806 0.2809,5-1|H -1.8181 -1.5495 -0.8022,0-1|H 3.0288 0.4217 -0.838,3-1|H 2.8422 0.9514 0.6959,3-1',
  '2-hydroxypropionic acid formyl ester|C4H6O4|19743053|3d|14|13|O -2.3287 -0.9362 -0.1489|O 0.7817 0.8259 -0.3388|O 0.2821 -1.3555 0.2726|O 2.5975 -0.4116 0.2513|C -1.4807 0.1804 -0.369,0-1|C -1.9128 1.293 0.5701,4-1|C -0.0461 -0.2391 -0.108,1-1,2-2,4-1|C 2.107 0.6431 -0.1292,1-1,3-2|H -1.572 0.4761 -1.4193,4-1|H -1.8002 0.9872 1.6166,5-1|H -1.3247 2.2034 0.4179,5-1|H -2.9705 1.5353 0.4217,5-1|H -3.2183 -0.6943 -0.4584,0-1|H 2.6601 1.5679 -0.3478,7-1',
  '2-hydroxypropionic acid methyl ester|C4H8O3|11040|3d|15|14|O -2.0391 0.8047 0.2028|O 1.2321 -0.6471 0.2742|O 0.4992 1.4307 -0.4075|C -1.0838 -0.2272 0.3943,0-1|C -1.4765 -1.4028 -0.4832,3-1|C 0.2859 0.3054 0.0248,1-1,2-2,3-1|C 2.5823 -0.2636 -0.0054,1-1|H -1.0899 -0.4955 1.4551,3-1|H -0.813 -2.2593 -0.3285,4-1|H -2.5045 -1.7155 -0.271,4-1|H -1.4374 -1.1334 -1.5449,4-1|H -2.0827 1.0057 -0.7478,0-1|H 2.8701 0.5895 0.6163,6-1|H 2.6958 -0.0248 -1.0671,6-1|H 3.2326 -1.1087 0.2356,6-1',
  '2-hydroxypropionohydrazide|C3H8N2O2|312043|3d|15|14|O -2.0635 -0.7782 0.1907|O 0.4469 -1.4495 -0.3992|N 1.2885 0.614 0.258|N 2.5955 0.2607 -0.0077,2-1|C -1.0917 0.2335 0.3966,0-1|C -1.4584 1.4287 -0.4688,4-1|C 0.2828 -0.3092 0.0304,1-2,2-1,4-1|H -1.1021 0.5142 1.4554,4-1|H -0.7997 2.2843 -0.2936,5-1|H -1.4045 1.171 -1.5329,5-1|H -2.4892 1.7421 -0.2711,5-1|H 1.113 1.5357 0.6448,2-1|H -1.8768 -1.4953 0.8205,0-1|H 2.9619 0.9528 -0.66,3-1|H 3.1179 0.3864 0.8583,3-1',
  '2-hydroxypropionyl chloride|C3H5ClO2|18362554|3d|11|10|Cl -1.9177 -0.9311 0.2416|O 1.6304 0.8355 0.2466|O -0.8727 1.4165 -0.4032|C 0.7 -0.2258 0.401,1-1|C 1.1423 -1.3705 -0.4949,3-1|C -0.6824 0.2754 0.0088,0-1,2-2,3-1|H 0.6973 -0.5193 1.4551,3-1|H 1.0606 -1.098 -1.5535,4-1|H 2.1939 -1.6167 -0.3111,4-1|H 0.5478 -2.2743 -0.3321,4-1|H 1.6862 1.0547 -0.6993,1-1',
  '2-hydroxypropyl(methanidyl)ammonium|C4H11NO|20723317|3d|17|16|O -1.407 1.1996 -0.3804|N 1.1968 -0.083 -0.4332|C 0.3571 0.0573 0.7824,1-1|C -1.1262 0.0589 0.4273,0-1,2-1|C -1.5958 -1.2006 -0.2889,3-1|C 2.5751 -0.0322 -0.1072,1-1|H 0.5961 -0.7749 1.4548,2-1|H 0.6308 1.0085 1.2548,2-1|H -1.6981 0.1717 1.3557,3-1|H 0.9646 0.6608 -1.1064,1-1|H 0.9899 -0.9713 -0.91,1-1|H -1.1783 -1.2717 -1.2986,4-1|H -2.6845 -1.1787 -0.4117,4-1|H -1.3313 -2.1011 0.2733,4-1|H 3.1087 -0.9447 0.1297,5-1|H 3.0989 0.916 -0.1195,5-1|H -2.3611 1.1988 -0.5682,0-1',
  '2-hydroxypropylcarbamic acid|C4H9NO3|23201983|3d|17|16|O 1.3777 1.3149 0.381|O -2.7714 -0.3951 0.5929|O -1.6066 1.1243 -0.6194|N -0.6585 -0.9108 0.0017|C 1.6203 -0.0904 0.3678,0-1|C 0.6387 -0.7442 -0.5988,3-1,4-1|C 3.0602 -0.3334 -0.0629,4-1|C -1.6605 0.0348 -0.0624,1-1,2-2,3-1|H 1.4734 -0.4697 1.3857,4-1|H 0.5302 -0.148 -1.5118,5-1|H 0.9756 -1.7494 -0.8735,5-1|H 3.2465 0.083 -1.0592,6-1|H 3.7547 0.1661 0.6213,6-1|H 3.2971 -1.4017 -0.0779,6-1|H -0.8465 -1.7706 0.5085,3-1|H 2.0019 1.7143 1.0107,0-1|H -3.4951 0.2662 0.5574,1-1',
  '2-hydroxypropylurea|C4H10N2O2|11528340|3d|18|17|O 1.846 1.3243 0.4574|O -1.7678 -1.2775 0.4745|N -0.6349 0.4429 -0.6072|N -2.7894 0.7515 0.1434|C 1.5796 -0.0685 0.3062,0-1|C 0.6009 -0.254 -0.8484,2-1,4-1|C 2.8925 -0.7904 0.0353,4-1|C -1.7268 -0.1282 0.0388,1-2,2-1,3-1|H 1.1438 -0.4249 1.2457,4-1|H 1.0108 0.1602 -1.7763,5-1|H 0.3891 -1.317 -1.0065,5-1|H 3.5986 -0.6152 0.8541,6-1|H 2.7382 -1.8688 -0.068,6-1|H 3.37 -0.4151 -0.8766,6-1|H -0.7089 1.4079 -0.9144,2-1|H 2.2386 1.6472 -0.3717,0-1|H -2.737 1.6962 -0.2223,3-1|H -3.657 0.4762 0.5914,3-1',
  '2-hydroxysuccinaldehyde|C4H6O3|4474778|3d|13|12|O -0.2784 -1.2817 -0.283|O -2.6896 -0.0765 -0.2326|O 2.4425 -0.5322 0.2886|C -0.3474 -0.0415 0.3963,0-1|C 0.5981 0.9503 -0.2704,3-1|C -1.7652 0.4857 0.3459,1-2,3-1|C 2.0401 0.4959 -0.2448,2-2,4-1|H -0.0724 -0.2016 1.4443,3-1|H 0.5447 1.9297 0.2171,4-1|H 0.3302 1.0813 -1.3257,4-1|H -1.9366 1.4315 0.8888,5-1|H 2.7483 1.1751 -0.7504,6-1|H -0.8208 -1.9183 0.2134,0-1',
  '2-hydroxysuccinamide|C4H8N2O3|295974|3d|17|16|O 0.362 1.6277 -0.1812|O 2.7223 0.4699 -0.621|O -2.243 0.8603 0.6826|N 2.1777 -1.4219 0.5646|N -2.9161 -0.9408 -0.5767|C 0.5055 0.3162 0.3435,0-1|C -0.5527 -0.6064 -0.263,5-1|C 1.9128 -0.1755 0.0406,1-2,3-1,5-1|C -1.9685 -0.1295 0.0105,2-2,4-1,6-1|H 0.3796 0.3734 1.4313,5-1|H -0.4605 -1.6278 0.1225,6-1|H -0.4253 -0.6476 -1.3526,6-1|H 0.9727 2.2065 0.3064,0-1|H 1.5084 -1.9312 1.1324,3-1|H 3.0798 -1.864 0.4224,3-1|H -3.9062 -0.7439 -0.476,4-1|H -2.6666 -1.7566 -1.1268,4-1',
  '2-hydroxysuccinohydrazide|C4H10N4O3|96026|3d|21|20|O 0.1314 -1.8261 0.0995|O 2.5916 -1.0571 0.7745|O -2.1135 -0.427 -1.246|N 2.4232 0.947 -0.3903|N -2.7904 0.6783 0.6867|N 3.7 1.3478 -0.0554,3-1|N -4.1317 0.4627 0.4475,4-1|C 0.5269 -0.5466 -0.3711,0-1|C -0.434 0.4971 0.1989,7-1|C 1.9579 -0.2719 0.0721,1-2,3-1,7-1|C -1.8613 0.1957 -0.2164,2-2,4-1,8-1|H 0.492 -0.5574 -1.4669,7-1|H -0.3736 0.4942 1.2946,8-1|H -0.1943 1.508 -0.1471,8-1|H 0.6893 -2.4863 -0.3463,0-1|H 1.8761 1.5531 -0.9931,3-1|H -2.5289 1.1921 1.5222,4-1|H 4.1955 1.5184 -0.9294,5-1|H 3.6148 2.2549 0.4012,5-1|H -4.5035 -0.022 1.2634,6-1|H -4.5808 1.3774 0.435,6-1',
  '2-hydroxysuccinonitrile|C4H4N2O|21253562|3d|11|10|O -0.5165 1.5541 -0.8915|N -1.9779 -1.4129 -0.0954|N 2.2775 -0.9078 -0.5197|C -0.6714 0.8307 0.3276,0-1|C 0.7051 0.6024 0.9577,3-1|C -1.4003 -0.4237 0.0908,1-3,3-1|C 1.5836 -0.2429 0.1304,2-3,4-1|H -1.2561 1.4657 1.0035,3-1|H 0.59 0.1399 1.9453,4-1|H 1.1986 1.5708 1.1052,4-1|H -1.406 1.7612 -1.2263,0-1',
  '2-imino-2-(2-ketoethoxy)acetic acid|C4H5NO4|22916880|3d|14|13|O -0.4986 0.0116 0.0011|O 3.0021 0.0015 -0.0037|O 1.5017 1.7299 4.0E-4|O -3.0089 1.075 -7.0E-4|N 1.0144 -1.7893 0.0021|C -1.6075 -0.8963 -0.0021,0-1|C 0.7339 -0.5314 -8.0E-4,0-1,4-2|C -2.9142 -0.1478 5.0E-4,3-2,5-1|C 1.7772 0.5468 0.0031,1-1,2-2,6-1|H -1.587 -1.5184 0.899,5-1|H -1.5865 -1.5132 -0.9066,5-1|H -3.8176 -0.7813 0.0022,7-1|H 0.1793 -2.3764 0.0021,4-1|H 3.7107 0.6798 -0.0069,1-1',
  '2-imino-2-methoxy-acetic acid|C3H5NO3|21661495|3d|12|11|O -1.1671 0.6833 9.0E-4|O 2.0209 -0.7626 -0.0035|O 1.3621 1.4292 1.0E-4|N -0.5265 -1.5799 0.0024|C -0.2661 -0.3177 -7.0E-4,0-1,3-2|C -2.551 0.3105 -0.0022,0-1|C 1.1278 0.2373 0.0030,1-1,2-2,4-1|H -3.1428 1.2303 -0.0050,5-1|H -2.8002 -0.252 0.9027,5-1|H -2.7958 -0.2545 -0.9069,5-1|H -1.5294 -1.7713 0.0027,3-1|H 2.9455 -0.4349 -0.0069,1-1',
  '2-imino-3-keto-butyric acid|C4H5NO3|21249027|3d|13|12|O 2.0887 -0.2532 0.8647|O -1.0987 1.3651 0.7914|O -2.3688 -0.1096 -0.4277|N -0.1764 -1.8167 -0.1226|C 1.3171 0.0638 -0.0272,0-2|C -0.0593 -0.5337 -0.0253,3-2,4-1|C 1.6245 1.0289 -1.1299,4-1|C -1.327 0.2553 0.0767,1-1,2-2,5-1|H 1.0539 1.9498 -0.9909,6-1|H 2.6919 1.2664 -1.1167,6-1|H 1.3832 0.5765 -2.0952,6-1|H 0.7468 -2.2587 -0.1887,3-1|H -1.9035 1.9175 0.8879,1-1',
  '2-imino-3-keto-butyronitrile|C4H4N2O|20358748|3d|11|10|O 2.0928 -0.4468 0.437|N -0.2758 -1.7342 -0.3336|N -2.5045 0.6526 0.209|C 1.1408 0.2046 0.0334,0-2|C 1.2008 1.6524 -0.3481,3-1|C -0.1854 -0.4745 -0.0779,1-2,3-1|C -1.4686 0.146 0.0801,2-3,5-1|H 0.6452 2.2525 0.3764,4-1|H 2.2437 1.9821 -0.3535,4-1|H 0.7912 1.7902 -1.3521,4-1|H -1.2471 -2.0602 -0.3786,1-1',
  '2-imino-N,N-dimethyl-acetamide|C4H8N2O|21442305|3d|15|14|O -0.4612 -1.6496 0.0969|N 1.016 0.1751 -0.0040|N -2.3574 0.4356 -0.4511|C 2.2403 -0.5762 -0.2372,1-1|C 1.1622 1.6256 0.0698,1-1|C -0.217 -0.4501 0.1396,0-2,1-1|C -1.3829 0.4396 0.386,2-2,5-1|H 2.6616 -0.2782 -1.2015,3-1|H 2.0407 -1.651 -0.2507,3-1|H 2.9513 -0.3522 0.5629,3-1|H 1.6635 1.8714 1.0106,4-1|H 0.2145 2.1628 0.0197,4-1|H 1.7841 1.9599 -0.7666,4-1|H -1.3621 1.0483 1.3033,6-1|H -3.0822 1.0883 -0.1329,2-1',
  '2-imino-N-methyl-acetamide|C3H6N2O|23525525|3d|12|11|O -0.0313 1.4462 -0.0036|N -1.0587 -0.6622 -0.0622|N 2.245 -0.3226 0.4236|C -2.4214 -0.2602 0.1974,1-1|C -0.0173 0.2331 -0.1336,0-2,1-1|C 1.2837 -0.4343 -0.4216,2-2,4-1|H -0.8763 -1.6524 -0.1977,1-1|H -2.762 -0.7716 1.101,3-1|H -3.0369 -0.5735 -0.6494,3-1|H -2.4975 0.8215 0.3316,3-1|H 1.3525 -1.0006 -1.3633,5-1|H 3.0631 -0.8367 0.0786,2-1',
  '2-iminoacetaldehyde|C2H3NO|5287405|3d|7|6|O 1.7178 -0.1409 1.0E-4|N -1.7472 0.1554 1.0E-4|C -0.6013 -0.4242 -1.0E-4,1-2|C 0.6307 0.4097 -1.0E-4,0-2,2-1|H -0.4631 -1.5162 0,2-1|H 0.4739 1.4997 3.0E-4,3-1|H -2.4881 -0.5543 2.0E-4,1-1',
  '2-iminoacetamide|C2H4N2O|11701026|3d|9|8|O -0.579 -1.302 -0.0298|N -1.5528 0.8067 0.1159|N 1.8614 -0.0046 0.1764|C -0.5235 -0.0837 -0.0325,0-2,1-1|C 0.7939 0.5837 -0.23,2-2,3-1|H 0.7928 1.5617 -0.7363,4-1|H -1.4125 1.8119 0.0983,1-1|H -2.5052 0.4846 0.2531,1-1|H 2.6763 0.58 -0.04,2-1',
  '2-iminoacetamidine|C2H5N3|18363766|3d|10|9|N 0.6024 1.3752 -2.0E-4|N 1.5459 -0.8003 -1.0E-4|N -1.8779 0.0639 1.0E-4|C 0.5366 0.0099 4.0E-4,0-1,1-2|C -0.807 -0.6486 -3.0E-4,2-2,3-1|H -0.8199 -1.7503 -0.0011,4-1|H -0.2338 1.9499 3.0E-4,0-1|H 1.4942 1.8583 2.0E-4,0-1|H 2.4117 -0.2498 -2.0E-4,1-1|H -2.6975 -0.5534 -5.0E-4,2-1',
  '2-iminoacetic acid ethyl ester|C4H7NO2|11274975|3d|14|13|O 0.6615 0.4224 -0.0648|O -0.7015 -1.4603 -0.0235|N -2.7534 0.4353 0.269|C 1.8401 -0.3783 0.0628,0-1|C 3.0526 0.528 0.0777,3-1|C -0.495 -0.2654 -0.0909,0-1,1-2|C -1.6043 0.7182 -0.2303,2-2,5-1|H 1.794 -0.9507 0.9962,3-1|H 1.9053 -1.0705 -0.7842,3-1|H 3.974 -0.0531 0.1744,4-1|H 3.1028 1.1198 -0.8422,4-1|H 2.9931 1.2377 0.9094,4-1|H -1.3893 1.6433 -0.7875,6-1|H -3.4068 1.2027 0.0769,2-1',
  '2-iminoacetic acid methyl ester|C3H5NO2|20205362|3d|11|10|O -0.9792 0.7295 0.0605|O -0.1514 -1.4422 0.012|N 2.2244 0.2658 -0.4196|C -2.3083 0.272 -0.2052,0-1|C -0.0471 -0.2384 0.1346,0-1,1-2|C 1.2616 0.4133 0.4177,2-2,4-1|H -2.9676 1.1434 -0.2412,3-1|H -2.6476 -0.3925 0.5953,3-1|H -2.3473 -0.2382 -1.1725,3-1|H 1.334 0.9946 1.3496,5-1|H 3.0506 0.771 -0.0809,2-1',
  '2-iminoacetic acid|C2H3NO2|3080609|3d|8|7|O -1.4546 -0.8687 0.1143|O -0.6753 1.2897 -0.0256|N 1.8564 0.055 0.1676|C -0.5266 0.0858 -0.0324,0-1,1-2|C 0.8002 -0.5618 -0.224,2-2,3-1|H 0.8129 -1.5426 -0.7242,4-1|H -2.3534 -0.4972 0.2423,0-1|H 2.6828 -0.5138 -0.0471,2-1',
  '2-iminoacetimidic acid (2-iminoacetimidoyl) ester|C4H6N4O|18956440|3d|15|14|O 0 -0.4539 0|N 1.341 1.497 0.2309|N -1.3412 1.497 -0.2308|N 3.2453 -0.7423 -0.4305|N -3.2451 -0.7424 0.4305|C 1.1497 0.2244 0.1957,0-1,1-2|C -1.1497 0.2244 -0.1957,0-1,2-2|C 2.251 -0.752 0.3831,3-2,5-1|C -2.251 -0.752 -0.3832,4-2,6-1|H 2.153 -1.451 1.2278,7-1|H -2.1531 -1.4509 -1.2279,8-1|H 2.3316 1.7031 0.4,1-1|H -2.3317 1.703 -0.3999,2-1|H 3.9114 -1.4754 -0.1628,3-1|H -3.9114 -1.4754 0.1628,4-1',
  '2-iminoacetonitrile|C2HN2|6326780|2d|5|4|N 4.5981 0|N 2.0 0.5|C 3.732 -0.5,0-2|C 2.866 0,1-3,2-1|H 5.135 -0.31,0-1',
  '2-iminobutane-1,1,1,4-tetrol|C4H9NO4|23221843|3d|18|17|O -0.9259 1.5658 -0.4309|O -1.8769 -0.4173 -1.2257|O -2.0541 0.1242 1.0401|O 2.7313 -0.2169 -0.7157|N 0.116 -1.8027 0.1025|C 1.1271 0.2292 1.0204|C 0.0143 -0.5287 0.3123,4-2,5-1|C -1.2466 0.2203 -0.1318,0-1,1-1,2-1,6-1|C 2.1148 0.8261 0.0289,3-1,5-1|H 1.6461 -0.469 1.6875,5-1|H 0.6854 1.0153 1.6411,5-1|H 2.8953 1.3774 0.5624,8-1|H 1.6254 1.504 -0.6758,8-1|H 1.01 -2.1568 0.4583,4-1|H -1.764 2.0574 -0.4452,0-1|H -2.758 -0.0167 -1.3136,1-1|H -2.8732 0.6136 0.855,2-1|H 3.3606 0.2026 -1.3269,3-1',
  '2-iminobutyric acid|C4H7NO2|18454345|3d|14|13|O -1.5128 0.9281 0.898|O -1.6186 -0.0626 -1.1716|N 0.3457 -1.7373 0.2975|C 1.4049 0.4574 0.5441|C 0.2417 -0.4514 0.2614,2-2,3-1|C 2.2122 0.6998 -0.7178,3-1|C -1.073 0.1661 -0.1115,0-1,1-2,4-1|H 1.0449 1.4094 0.9468,3-1|H 2.0391 -0.0026 1.3098,3-1|H 2.5984 -0.2406 -1.125,5-1|H 1.5977 1.1699 -1.4928,5-1|H 3.0615 1.3569 -0.5077,5-1|H 1.3008 -2.0123 0.5502,2-1|H -2.3814 1.3397 0.7022,0-1',
  '2-iminobutyronitrile|C4H6N2|13954993|3d|12|11|N 0.0571 -1.6827 -0.2298|N -2.2237 0.7742 -0.0931|C 1.2643 0.2677 0.6565|C 2.0537 0.8651 -0.4943,2-1|C 0.0553 -0.4501 0.1466,0-2,2-1|C -1.2068 0.2258 0.014,1-3,4-1|H 0.9569 1.056 1.352,2-1|H 1.8907 -0.4426 1.2069,2-1|H 2.9436 1.38 -0.1196,3-1|H 2.3767 0.0884 -1.1956,3-1|H 1.4498 1.5873 -1.0536,3-1|H -0.8661 -1.9864 -0.557,0-1',
  '2-iminoethanol|C2H5NO|19364540|3d|9|8|O -1.6505 -0.3952 0.0783|N 1.6742 -0.1518 0.2755|C -0.6349 0.5879 0.0927,0-1|C 0.6113 -0.0409 -0.4465,1-2,2-1|H -0.4825 0.9453 1.1145,2-1|H -0.9245 1.415 -0.5608,2-1|H 0.5978 -0.4058 -1.4866,3-1|H -2.4714 0.0363 0.3706,0-1|H 2.4129 -0.6049 -0.274,1-1',
  '2-iminoethenol|C2H3NO|18533247|3d|7|6|O 1.6571 -0.3993 0|N -1.7079 -0.2357 0|C 0.642 0.5145 0,0-1|C -0.5911 0.1205 0,1-2,2-2|H 0.965 1.5438 -3.0E-4,2-1|H 2.4898 0.1043 -1.0E-4,0-1|H -1.7778 -1.2595 1.0E-4,1-1',
  '2-iminoethenylideneamine|C2H2N2|18186064|3d|6|5|N 1.7724 1.0E-4 -3.0E-4|N -1.7724 0 2.0E-4|C 0.6002 -3.0E-4 8.0E-4,0-2|C -0.6002 2.0E-4 -6.0E-4,1-2,2-2|H 2.1522 -0.348 0.8872,0-1|H -2.1519 0.3481 -0.8876,1-1',
  '2-iminoethyl(methyl)amine|C3H8N2|23588590|3d|13|12|N -1.0709 -0.4843 0.0283|N 2.2485 -0.0135 -0.4082|C -0.0489 0.5437 0.1699,0-1|C -2.3821 0.1112 -0.1907,0-1|C 1.2535 -0.1571 0.4007,1-2,2-1|H 0.02 1.1725 -0.7241,2-1|H -0.2466 1.1719 1.0446,2-1|H -0.8446 -1.0832 -0.766,0-1|H -2.6764 0.742 0.6544,3-1|H -3.1311 -0.6811 -0.2863,3-1|H -2.4039 0.7082 -1.1083,3-1|H 1.3505 -0.7945 1.2957,4-1|H 3.0438 -0.567 -0.0707,1-1',
  '2-iminoethylamine|C2H6N2|4471892|3d|10|9|N 1.6786 0.3927 -0.0894|N -1.6858 0.1432 -0.2757|C 0.6211 -0.6048 -0.0734,0-1|C -0.6139 0.0688 0.4385,1-2,2-1|H 0.454 -1.0151 -1.0734,2-1|H 0.8814 -1.4152 0.613,2-1|H -0.5924 0.492 1.457,3-1|H 1.4563 1.1191 -0.7695,0-1|H 2.5437 -0.0386 -0.4126,0-1|H -2.4149 0.6327 0.255,1-1',
  '2-iminoethylideneamine|C2H4N2|438531|3d|8|7|N -1.761 0.1461 2.0E-4|N 1.7609 -0.1461 2.0E-4|C -0.6091 -0.4224 -2.0E-4,0-2|C 0.6091 0.4225 -2.0E-4,1-2,2-1|H -0.4642 -1.5137 -5.0E-4,2-1|H 0.4642 1.5138 -3.0E-4,3-1|H -2.4949 -0.5708 1.0E-4,0-1|H 2.4949 0.5708 3.0E-4,1-1',
  '2-iminomalononitrile|C3HN3|6857584|3d|7|6|N 0.0309 -1.6651 -1.0E-4|N -2.3276 0.7583 -1.0E-4|N 2.3104 0.7809 -1.0E-4|C -0.0021 -0.3801 2.0E-4,0-2|C -1.2858 0.2475 0,1-3,3-1|C 1.2742 0.2586 1.0E-4,2-3,3-1|H 0.9899 -2.0288 -1.0E-4,0-1',
  '2-iminopropan-1-ol|C3H7NO|20580277|3d|12|11|O 1.8569 0.1175 -0.3773|N -1.3833 -0.9706 -0.2376|C -0.5073 -0.078 0.0918,1-2|C 0.902 -0.4474 0.493,0-1,2-1|C -0.8682 1.3785 0.0301,2-1|H 1.0128 -1.5361 0.4866,3-1|H 1.0809 -0.0777 1.5075,3-1|H -0.4047 1.8262 -0.8533,4-1|H -1.9509 1.5186 -0.0256,4-1|H -0.4949 1.8854 0.9242,4-1|H -2.2728 -0.534 -0.4994,1-1|H 2.7354 -0.1216 -0.0359,0-1',
  '2-iminopropionic acid methyl ester|C4H7NO2|16184516|3d|14|13|O -1.0938 0.655 0.3518|O -0.6418 -1.3684 -0.694|N 1.8285 -0.7323 0.79|C 1.1127 0.0427 0.0479,2-2|C 1.6227 1.2952 -0.5927,3-1|C -0.3247 -0.3225 -0.1624,0-1,1-2,3-1|C -2.5035 0.4302 0.2594,0-1|H 1.2642 2.1621 -0.0313,4-1|H 2.7158 1.3044 -0.6023,4-1|H 1.2599 1.3571 -1.6223,4-1|H -3.015 1.2862 0.7076,6-1|H -2.7804 -0.473 0.8117,6-1|H -2.8066 0.3494 -0.7889,6-1|H 2.785 -0.3707 0.8659,2-1',
  '2-iminopropionic acid|C3H5NO2|5288980|3d|11|10|O -1.1534 -1.2331 -0.3465|O -1.5136 0.935 0.3144|N 1.2381 1.2595 -0.3032|C 0.7024 0.1249 -0.0021,2-2|C 1.5189 -1.0881 0.3117,3-1|C -0.7924 0.0018 0.0256,0-1,1-2,3-1|H 1.4924 -1.7764 -0.5375,4-1|H 2.5589 -0.8147 0.5096,4-1|H 1.1174 -1.5881 1.1976,4-1|H 2.261 1.192 -0.2889,2-1|H -2.1274 -1.3483 -0.3583,0-1',
  '2-iminopropionitrile|C3H4N2|18354292|3d|9|8|N -1.0037 1.2665 2.0E-4|N 2.048 -0.1312 0|C -1.3933 -1.1571 2.0E-4|C -0.542 0.0639 -6.0E-4,0-2,2-1|C 0.891 -0.0421 2.0E-4,1-3,3-1|H -1.2129 -1.7261 0.9167,2-1|H -2.4535 -0.8964 -0.0531,2-1|H -1.1377 -1.7831 -0.8595,2-1|H -2.0289 1.2587 0.0010,0-1',
  '2-iminopropylamine|C3H8N2|20668458|3d|13|12|N 1.8194 0.1196 0.4781|N -0.9752 -1.2472 0.1617|C 0.9145 0.0295 -0.6571,0-1|C -0.4864 -0.0814 -0.1138,1-2,2-1|C -1.2722 1.1795 0.1311,3-1|H 1.0003 0.9124 -1.297,2-1|H 1.1458 -0.8594 -1.2521,2-1|H -1.3216 1.7596 -0.7944,4-1|H -2.2891 0.9533 0.4616,4-1|H -0.7719 1.7744 0.8997,4-1|H 1.6484 0.9861 0.9873,0-1|H 2.779 0.1792 0.1394,0-1|H -1.9265 -1.163 0.5342,1-1',
  '2-iminopropylidene(methyl)amine|C4H8N2|18721442|3d|14|13|N 1.3418 0.3139 -0.2062|N -1.2834 1.3103 0.0354|C -1.0308 0.0445 0.0436,1-2|C -2.0811 -1.0109 -0.112,2-1|C 0.3802 -0.4192 0.2204,0-2,2-1|C 2.6732 -0.2387 0.0188,0-1|H -2.1412 -1.6005 0.8069,3-1|H -1.816 -1.6685 -0.9445,3-1|H -3.0579 -0.5629 -0.3115,3-1|H 0.4957 -1.3979 0.7156,4-1|H 3.1672 -0.4028 -0.9439,5-1|H 2.6755 -1.1875 0.5668,5-1|H 3.2719 0.4785 0.5889,5-1|H -2.2873 1.4753 -0.0916,1-1',
  '2-iminosuccinaldehyde|C4H5NO2|21987783|3d|12|11|O 1.9484 0.7699 0.8396|O -2.4047 0.7307 0.1784|N -0.7069 -1.3812 0.719|C 0.8865 -0.5132 -0.9165|C -0.4042 -0.4803 -0.1545,2-2,3-1|C 2.024 0.2125 -0.2504,0-2,3-1|C -1.3431 0.6616 -0.4157,1-2,4-1|H 1.1954 -1.5541 -1.0604,3-1|H 0.7363 -0.0716 -1.9067,3-1|H 2.9729 0.2121 -0.8137,5-1|H -0.9967 1.3986 -1.1569,6-1|H 0.0398 -2.0805 0.7878,2-1',
  '2-iminosuccinic acid|C4H5NO4|796|3d|14|13|O -2.9381 0.2601 0.5802|O 1.0125 1.6419 -0.0295|O -1.6436 0.2212 -1.2863|O 2.8227 0.2384 0.0491|N 0.9288 -1.8184 -0.326|C -0.6745 -0.3891 0.8533|C 0.6349 -0.6656 0.174,4-2,5-1|C -1.7694 0.0562 -0.0807,0-1,2-2,5-1|C 1.6268 0.4554 0.0658,1-1,3-2,6-1|H -0.5304 0.3764 1.6227,5-1|H -1.0055 -1.3103 1.3465,5-1|H 0.1566 -2.4779 -0.1844,4-1|H -3.654 0.5509 -0.0242,0-1|H 1.6482 2.3844 -0.1118,1-1',
  '2-iminosuccinonitrile|C4H3N3|20392119|3d|10|9|N -0.7166 1.6745 -0.5153|N 2.63 -0.6886 -0.5511|N -2.369 -1.2171 -0.1129|C 0.7168 0.3121 0.9448|C -0.5068 0.579 0.1308,0-2,3-1|C 1.7842 -0.2462 0.1086,1-3,3-1|C -1.5386 -0.4138 -0.0050,2-3,4-1|H 0.4697 -0.3782 1.7583,3-1|H 1.0486 1.253 1.3974,3-1|H -1.609 1.6586 -1.0203,0-1',
  '2-iminovinylamine|C2H4N2|17937397|3d|8|7|N 1.6646 -0.3868 0|N -1.715 -0.2279 0|C 0.6443 0.4992 0,0-1|C -0.594 0.1155 0,1-2,2-2|H 0.9351 1.5415 0,2-1|H 2.6188 -0.0491 -7.0E-4,0-1|H 1.481 -1.3825 -6.0E-4,0-1|H -1.7964 -1.2508 0,1-1',
  '2-isocyanato-2-keto-acetonitrile|C3N2O2|20283241|3d|7|6|O -0.157 -1.5032 1.0E-4|O 2.8409 0.0732 -1.0E-4|N 0.5788 0.7105 1.0E-4|N -2.856 0.4851 0|C -0.366 -0.2939 -2.0E-4,0-2,2-1|C -1.7486 0.1388 -1.0E-4,3-3,4-1|C 1.7079 0.3895 0,1-2,2-2',
  '2-isocyanatoacetaldehyde|C3H3NO2|20140741|3d|9|8|O -2.2963 -0.7128 -0.0040|O 2.6993 -0.0036 -0.0080|N 0.3761 -0.3751 0.0109|C -0.4334 0.8376 0.0041,2-1|C -1.8834 0.4423 -0.0043,0-2,3-1|C 1.5376 -0.1885 0.0014,1-2,2-2|H -0.2486 1.4437 -0.8908,3-1|H -0.2587 1.4454 0.8997,3-1|H -2.5949 1.2861 -0.0101,4-1',
  '2-isocyanatoacetamide|C3H4N2O2|21569890|3d|11|10|O -1.7206 1.2302 0.0029|O 3.0825 -0.2762 0.0025|N -2.5193 -0.9257 -0.0012|N 0.8502 0.4641 -0.0049|C -0.1429 -0.6061 0.0026,3-1|C -1.5159 0.0197 -7.0E-4,0-2,2-1,4-1|C 1.966 0.0939 -0.0012,1-2,3-2|H -0.0488 -1.2294 0.9014,4-1|H -0.0492 -1.2412 -0.8879,4-1|H -2.3266 -1.9222 -0.0023,2-1|H -3.4957 -0.65 -0.0015,2-1',
  '2-isocyanatoacetic acid methyl ester|C4H5NO3|2769479|3d|13|12|O -2.0244 -0.7951 1.0E-4|O -1.1973 1.3583 1.0E-4|O 3.536 -0.382 -0.0094|N 1.3432 0.4674 0.0030|C 0.2984 -0.5539 0.0159,3-1|C -1.0337 0.1459 0.0047,0-1,1-2,4-1|C -3.361 -0.2832 -0.0112,0-1|C 2.4389 0.0425 -0.0032,2-2,3-2|H 0.3616 -1.19 -0.8756,4-1|H 0.3595 -1.165 0.9247,4-1|H -3.5447 0.3155 0.8861,6-1|H -4.0501 -1.132 -0.0138,6-1|H -3.5315 0.3104 -0.9144,6-1',
  '2-isocyanatoacetic acid|C3H3NO3|21886416|3d|10|9|O 2.466 -0.9416 -0.0085|O 1.7571 1.2207 -0.0019|O -3.0773 -0.2673 -0.0070|N -0.844 0.4687 0.0037|C 0.1472 -0.6047 0.0151,3-1|C 1.511 0.0237 3.0E-4,0-1,1-2,4-1|C -1.96 0.1004 -0.0017,2-2,3-2|H 0.0495 -1.2378 -0.8754,4-1|H 0.0569 -1.2115 0.9244,4-1|H 3.3703 -0.5613 -0.0174,0-1',
  '2-isocyanatoacetonitrile|C3H2N2O|22757824|3d|8|7|O 2.7988 -0.0978 -0.0055|N 0.5148 0.4634 0.0063|N -2.8301 0.278 -0.0043|C -0.3906 -0.6817 0.0035,1-1|C -1.7494 -0.1446 -3.0E-4,2-3,3-1|C 1.6564 0.1827 4.0E-4,0-2,1-2|H -0.2406 -1.3062 0.8932,3-1|H -0.2361 -1.3064 -0.8853,3-1',
  '2-isocyanatoacetyl chloride|C3H2ClNO2|13229176|3d|9|8|Cl 2.7822 -1.0377 0.0018|O 1.6129 1.3397 0.0012|O -3.1028 -0.3673 0.0020|N -0.9035 0.4641 -0.0014|C 0.1334 -0.5663 -0.0030,3-1|C 1.4801 0.1198 -8.0E-4,0-1,1-2,4-1|C -2.0022 0.0479 3.0E-4,2-2,3-2|H 0.0613 -1.1946 0.8937,4-1|H 0.0624 -1.1906 -0.9027,4-1',
  '2-isocyanatoacrylic acid|C4H3NO3|20146649|3d|11|10|O -0.9152 -1.6096 0.3436|O -2.3696 -0.1163 -0.5647|O 2.5605 -0.4602 -0.7466|N 0.9392 0.1822 0.8267|C -0.219 0.6153 0.2423,3-1|C -1.2925 -0.3688 -0.0481,0-1,1-2,4-1|C -0.4466 1.8938 -0.0892,4-2|C 1.7432 -0.1364 0.0359,2-2,3-2|H 0.3016 2.6575 0.1019,6-1|H -1.3706 2.2228 -0.5529,6-1|H -1.6093 -2.2787 0.162,0-1',
  '2-isocyanatoethane-1,1,1-triol|C3H5NO4|44147233|3d|13|12|O 2.2335 -1.1375 0.0455|O 1.4981 0.7039 -1.2076|O 1.5211 0.8072 1.1505|O -3.2925 -0.2809 0.0258|N -1.0632 0.4592 -0.029|C 1.3461 -0.0227 0.0067,0-1,1-1,2-1|C -0.0676 -0.6163 0.0097,4-1,5-1|C -2.1754 0.087 -0.0015,3-2,4-2|H -0.1892 -1.279 -0.8591,6-1|H -0.2016 -1.2264 0.9143,6-1|H 3.135 -0.7746 0.0263,0-1|H 2.4066 1.0492 -1.2124,1-1|H 2.4309 1.1466 1.1101,2-1',
  '2-isocyanatoethane-1,1,2-triol|C3H5NO4|17798940|3d|13|12|O 0.3211 -1.8871 -0.3737|O 1.4708 1.5559 -0.5552|O 2.0521 -0.1088 0.9945|O -2.9766 0.3562 -0.0956|N -0.7295 0.1451 0.5598|C 0.1591 -0.4676 -0.4506,0-1,4-1|C 1.5546 0.1566 -0.3099,1-1,2-1,5-1|C -1.8516 0.2497 0.2307,3-2,4-2|H -0.2039 -0.2402 -1.4638,5-1|H 2.2348 -0.2996 -1.0393,6-1|H -0.5723 -2.2701 -0.3691,0-1|H 2.3504 1.8467 -0.8502,1-1|H 3.0223 -0.0715 0.9439,2-1',
  '2-isocyanatoethanol|C3H5NO2|13834982|3d|11|10|O -2.288 -0.7932 -0.2224|O 2.6803 -0.0625 -0.2018|N 0.4114 -0.252 0.3787|C -0.4567 0.7562 -0.2358,2-1|C -1.8908 0.5069 0.1938,0-1,3-1|C 1.5438 -0.1554 0.0874,1-2,2-2|H -0.1581 1.7679 0.0667,3-1|H -0.3932 0.686 -1.3301,3-1|H -2.5645 1.2359 -0.2657,4-1|H -2.0002 0.5691 1.2814,4-1|H -1.6764 -1.4297 0.1857,0-1',
  '2-isocyanatoprop-1-ene|C4H5NO|12963026|3d|11|10|O 2.216 0.0504 -0.5161|N 0.2916 -0.0411 0.8264|C -1.4824 1.2638 -0.2443|C -0.8628 -0.0602 0.091,1-1,2-1|C -1.4091 -1.2177 -0.3067,3-2|C 1.2468 0.0047 0.1498,0-2,1-2|H -2.425 1.151 -0.7906,2-1|H -1.6954 1.8249 0.6718,2-1|H -0.8078 1.8616 -0.8661,2-1|H -0.9562 -2.172 -0.0566,4-1|H -2.3237 -1.2399 -0.8899,4-1',
  '2-isocyanatopropane|C4H7NO|61277|3d|13|12|O -2.4261 0 -0.3614|N -0.3078 0 0.6541|C 0.8154 0 -0.2892,1-1|C 1.6412 1.2595 -0.0739,2-1|C 1.6413 -1.2595 -0.0739,2-1|C -1.364 0 0.1443,0-2,1-2|H 0.4744 -1.0E-4 -1.3358,2-1|H 2.4955 1.2899 -0.7581,3-1|H 1.0355 2.1557 -0.2472,3-1|H 2.0233 1.3137 0.9515,3-1|H 2.4956 -1.2899 -0.7581,4-1|H 1.0357 -2.1557 -0.2471,4-1|H 2.0235 -1.3135 0.9515,4-1',
  '2-isocyanatopropionaldehyde|C4H5NO2|20140755|3d|12|11|O -1.639 -1.5148 -0.236|O 2.6402 -0.3368 0.3251|N 0.5154 0.055 -0.6021|C -0.4819 0.5373 0.3518,2-1|C -1.0143 1.8775 -0.119,3-1|C -1.5971 -0.4777 0.4184,0-2,3-1|C 1.5768 -0.1405 -0.1381,1-2,2-2|H -0.0859 0.6418 1.3721,3-1|H -1.4614 1.8001 -1.1168,4-1|H -1.7873 2.2533 0.5599,4-1|H -0.2121 2.6213 -0.1701,4-1|H -2.4084 -0.2373 1.1279,5-1',
  '2-isocyanatopropionic acid|C4H5NO3|18517488|3d|13|12|O 2.437 -0.3672 0.72|O 1.6148 1.4081 -0.4367|O -3.026 0.1638 0.4806|N -0.8835 0.3975 -0.4554|C 0.1442 -0.4406 0.1686,3-1|C 0.2185 -1.7587 -0.5818,4-1|C 1.4474 0.3181 0.0911,0-1,1-2,4-1|C -1.9524 0.279 0.0136,2-2,3-2|H -0.067 -0.6124 1.2342,4-1|H 0.4729 -1.601 -1.6363,5-1|H 0.9841 -2.4152 -0.1547,5-1|H -0.7371 -2.2927 -0.5462,5-1|H 3.2912 0.1142 0.6902,0-1',
  '2-isocyano-N-methyl-acetamide|C4H6N2O|21785500|3d|13|12|O 0.3234 1.2751 0.0030|N 1.7181 -0.5848 -6.0E-4|N -1.9105 -0.2512 -6.0E-4|C -0.6545 -0.9244 0.0031,2-1|C 0.4897 0.0583 0.0024,0-2,1-1,3-1|C 2.9769 0.1243 -0.0036,1-1|C -2.943 0.3027 -0.0036,2-3|H -0.5876 -1.5559 0.8954,3-1|H -0.5853 -1.5607 -0.8855,3-1|H 1.748 -1.5999 -0.0262,1-1|H 3.3894 0.0827 -1.0146,5-1|H 3.6565 -0.3797 0.6875,5-1|H 2.8433 1.166 0.2977,5-1',
  '2-isocyanoacetamide|C3H4N2O|20664916|3d|10|9|O 0.7894 1.3189 -0.0018|N 2.2276 -0.4767 0.0037|N -1.4077 -0.2786 -3.0E-4|C -0.1308 -0.9115 -0.0038,2-1|C 0.9791 0.1061 -6.0E-4,0-2,1-1,3-1|C -2.4575 0.2419 0.0029,2-3|H -0.0426 -1.5395 -0.8967,3-1|H -0.0416 -1.5467 0.8839,3-1|H 2.3567 -1.4836 0.0043,1-1|H 3.0685 0.091 0.0060,1-1',
  '2-isocyanoacetic acid methyl ester|C4H5NO2|547815|3d|12|11|O -1.6823 -0.6401 -0.0017|O -0.3838 1.268 0.0038|N 1.887 -0.2394 -4.0E-4|C 0.6371 -0.926 0.0044,2-1|C -0.5043 0.0505 0.0022,0-1,1-2,3-1|C -2.8672 0.1629 -0.0038,0-1|C 2.9134 0.3241 -0.0045,2-3|H 0.5754 -1.555 -0.8891,3-1|H 0.5778 -1.5478 0.903,3-1|H -2.9061 0.7828 0.897,5-1|H -3.7315 -0.5065 -0.0068,5-1|H -2.9014 0.7848 -0.9034,5-1',
  '2-isocyanoacetic acid|C3H3NO2|15430234|3d|9|8|O -2.1833 0.4998 0.0037|O -0.8216 -1.3248 -0.0018|N 1.4018 0.2746 -3.0E-4|C 0.125 0.9093 -0.0039,2-1|C -0.9721 -0.1121 -5.0E-4,0-1,1-2,3-1|C 2.4503 -0.2469 0.0029,2-3|H 0.0378 1.5353 0.8895,3-1|H 0.0388 1.5283 -0.9023,3-1|H -2.9205 -0.1475 0.0058,0-1',
  '2-isocyanoacetimidic acid methyl ester|C4H6N2O|23566090|3d|13|12|O -1.6915 0.6409 -0.0022|N 1.9004 0.2409 -5.0E-4|N -0.396 -1.3104 0.0048|C 0.6509 0.9256 0.0057,1-1|C -0.5053 -0.0236 0.0033,0-1,2-2,3-1|C -2.8868 -0.1512 -0.0050,0-1|C 2.9283 -0.3222 -0.0059,1-3|H 0.5919 1.5552 0.8995,3-1|H 0.5885 1.5644 -0.8815,3-1|H -3.7382 0.5355 -0.0086,5-1|H -2.9478 -0.7611 0.9014,5-1|H -2.9419 -0.7635 -0.9103,5-1|H -1.2976 -1.7873 0.0020,2-1',
  '2-isocyanoacetohydrazide|C3H5N3O|21786083|3d|12|11|O 0.3443 -1.2683 0.0028|N 1.727 0.6016 -0.0016|N 2.8865 -0.1463 -0.0023,1-1|N -1.8956 0.2476 -2.0E-4|C -0.6429 0.9269 0.0035,3-1|C 0.5062 -0.0503 0.0011,0-2,1-1,4-1|C -2.9255 -0.3113 -0.0033,3-3|H -0.5786 1.5579 0.8964,4-1|H -0.5771 1.5646 -0.8845,4-1|H 1.8079 1.6137 -0.0023,1-1|H 3.425 0.1437 -0.8175,2-1|H 3.4275 0.1461 0.8105,2-1',
  '2-isocyanoacetonitrile|C3H2N2|11388797|3d|7|6|N -1.1658 -0.1073 -1.0E-4|N 2.1195 0.5716 1.0E-4|C -0.0157 -0.949 1.0E-4,0-1|C 1.1732 -0.1 -2.0E-4,1-3,2-1|C -2.1113 0.5846 1.0E-4,0-3|H -0.0387 -1.5907 -0.8863,2-1|H -0.0387 -1.5901 0.8869,2-1',
  '2-isocyanoacetyl chloride|C3H2ClNO|20729532|3d|8|7|Cl 2.5241 -0.5002 0.0032|O 0.6528 1.3774 -0.0012|N -1.444 -0.3181 -2.0E-4|C -0.1389 -0.8926 -0.0033,2-1|C 0.9218 0.18 -0.0012,0-1,1-2,3-1|C -2.5158 0.1534 0.0027,2-3|H -0.0256 -1.5173 0.8886,3-1|H -0.0271 -1.5118 -0.8991,3-1',
  '2-isocyanoacrylonitrile|C4H2N2|23514901|3d|8|7|N -1.2312 -0.2692 0|N 2.2166 -0.8785 0|C 0.0207 0.4728 0,0-1|C 9.0E-4 1.8086 0,2-2|C 1.2294 -0.2686 0,1-3,2-1|C -2.2364 -0.8651 0,0-3|H -0.9375 2.3538 0,3-1|H 0.916 2.3924 -1.0E-4,3-1',
  '2-isocyanoethane-1,1,2-triol|C3H5NO3|20481390|3d|12|11|O 0.353 -1.8919 -0.1452|O -1.4296 1.2592 -0.6662|O -1.2735 -0.0658 1.2646|N 1.2379 0.2994 -0.0641|C 0.2 -0.5455 -0.5816,0-1,3-1|C -1.1795 -0.0449 -0.1535,1-1,2-1,4-1|C 2.0915 0.9896 0.3461,3-3|H 0.2729 -0.5305 -1.6754,4-1|H -1.9394 -0.7298 -0.5494,5-1|H 1.2814 -2.132 -0.3056,0-1|H -2.3941 1.357 -0.7403,1-1|H -2.2145 -0.1641 1.4885,2-1',
  '2-isocyanoethanol|C3H5NO|12975164|3d|10|9|O 1.5636 0.9324 -0.1985|N -1.0349 -0.1464 -0.0505|C 0.112 -0.9739 -0.2552,1-1|C 1.3318 -0.3419 0.3877,0-1,2-1|C -1.9724 0.5298 0.1165,1-3|H 0.2632 -1.0811 -1.3351,2-1|H -0.0767 -1.9647 0.17,2-1|H 1.1926 -0.2061 1.465,3-1|H 2.2185 -0.9614 0.2259,3-1|H 0.7651 1.4689 -0.0552,0-1',
  '2-isocyanoethyl(methanidyl)ammonium|C4H8N2|20723319|3d|14|13|N 1.2849 -0.3089 -0.3841|N -1.5602 -0.0331 -0.0243|C 0.6737 0.8224 0.3556,0-1|C -0.71 1.1018 -0.197,1-1,2-1|C 2.5673 -0.6211 0.1326,0-1|C -2.2558 -0.961 0.1171,1-3|H 1.3218 1.6974 0.2329,2-1|H 0.6215 0.5425 1.4145,2-1|H 1.3546 -0.0777 -1.3851,0-1|H 0.6726 -1.135 -0.3276,0-1|H -0.6632 1.3518 -1.263,3-1|H -1.1546 1.9554 0.3262,3-1|H 2.668 -1.3572 0.921,4-1|H 3.4473 -0.1414 -0.2786,4-1',
  '2-isocyanoethyl(methyl)amine|C4H8N2|20802912|3d|14|13|N 1.831 0.4377 -0.0021|N -1.8454 0.0675 -0.0042|C 0.5466 -0.2491 0.0264,0-1|C -0.5942 0.7562 -0.0020,1-1,2-1|C 2.9314 -0.5165 -0.0123,0-1|C -2.8693 -0.4958 -0.0058,1-3|H 0.4632 -0.8705 0.9268,2-1|H 0.4557 -0.9165 -0.8397,2-1|H -0.5576 1.4152 0.8733,3-1|H -0.5393 1.3843 -0.8989,3-1|H 1.9146 1.043 0.8141,0-1|H 2.8923 -1.1578 -0.8988,4-1|H 2.9276 -1.144 0.8849,4-1|H 3.8822 0.0247 -0.0403,4-1',
  '2-isocyanoethylamine|C3H6N2|22735055|3d|11|10|N 2.4403 7.0E-4 -0.0118|N -1.2522 0.1368 -5.0E-4|C 1.074 -0.5044 0.0119,0-1|C 0.0815 0.6479 0.0067,1-1,2-1|C -2.3436 -0.281 -0.0063,1-3|H 0.9265 -1.1266 0.9019,2-1|H 0.9111 -1.1451 -0.8617,2-1|H 0.2107 1.2802 0.8928,3-1|H 0.2192 1.278 -0.8797,3-1|H 3.0912 -0.7814 0.0445,0-1|H 2.6096 0.5734 0.8142,0-1',
  '2-isocyanoethylhydrazine|C3H7N3|21304159|3d|13|12|N 1.8409 0.4467 -0.0157|N 2.878 -0.5341 0.0051,0-1|N -1.8347 0.0683 0.0010|C 0.5581 -0.2435 0.0059,0-1|C -0.5849 0.7596 0.0103,2-1,3-1|C -2.8574 -0.4971 -0.0066,2-3|H 0.4772 -0.8863 0.8926,3-1|H 0.459 -0.892 -0.8746,3-1|H -0.5431 1.3974 0.9009,4-1|H -0.5383 1.4091 -0.8716,4-1|H 1.9243 1.0342 0.8134,0-1|H 2.8826 -1.038 -0.8813,1-1|H 3.7781 -0.0588 0.0576,1-1',
  '2-isocyanoethynol|C3HNO|11788257|3d|6|5|O 2.5978 9.0E-4 -2.0E-4|N -1.3835 -3.0E-4 0|C 0.0697 -6.0E-4 2.0E-4,1-1|C 1.2697 -7.0E-4 1.0E-4,0-1,2-3|C -2.5537 7.0E-4 -1.0E-4,1-3|H 2.9383 -0.4448 -0.7942,0-1',
  '2-isocyanoguanidine|C2H4N4|20826075|3d|10|9|N -2.2243 -0.4505 2.0E-4|N -0.8232 1.3571 -2.0E-4|N 0.0777 -0.853 -3.0E-4|N 1.4072 -0.2489 -1.0E-4,2-1|C -0.9227 -0.0136 1.0E-4,0-1,1-1,2-2|C 2.4852 0.2089 3.0E-4,3-3|H -2.4453 -1.4403 -5.0E-4,0-1|H -3.0016 0.2007 -4.0E-4,0-1|H 0.0807 1.8172 -4.0E-4,1-1|H -1.6474 1.9479 4.0E-4,1-1',
  '2-isocyanomalononitrile|C4HN3|22964134|3d|8|7|N -0.0013 1.3126 0.1052|N -2.1986 -1.1768 -0.2916|N 2.2006 -1.1734 -0.2915|C 2.0E-4 -0.0352 0.5783,0-1|C -1.2259 -0.6722 0.0909,1-3,3-1|C 1.2272 -0.67 0.0907,2-3,3-1|C -0.0021 2.415 -0.282,0-3|H 3.0E-4 -0.0172 1.6739,3-1',
  '2-isocyanoprop-1-ene|C4H5N|20693533|3d|10|9|N -0.9108 0.0148 -2.0E-4|C 1.3085 1.2301 2.0E-4|C 0.5478 -0.0545 -5.0E-4,0-1,1-1|C 1.1276 -1.2604 2.0E-4,2-2|C -2.0731 0.0699 2.0E-4,0-3|H 1.056 1.8184 -0.8876,1-1|H 1.0545 1.8184 0.8876,1-1|H 2.3913 1.0683 0.0012,1-1|H 0.535 -2.1692 3.0E-4,3-1|H 2.2072 -1.3664 7.0E-4,3-1',
  '2-isocyanoprop-1-enylideneamine|C4H4N2|23399037|3d|10|9|N -1.2027 -0.2781 0.0022|N 2.1353 -0.9393 -0.0050|C 0.0552 1.9207 -0.0061|C 0.0745 0.4283 0.0109,0-1,2-1|C 1.1592 -0.2901 0.0025,1-2,3-2|C -2.2215 -0.8416 -0.0045,0-3|H -0.3064 2.2823 -0.9738,2-1|H -0.6114 2.3009 0.7745,2-1|H 1.0512 2.3415 0.1663,2-1|H 2.978 -0.3537 0.0051,1-1',
  '2-isocyanoprop-2-en-1-ol|C4H5NO|21301253|3d|11|10|O -1.6432 -1.2107 -0.3962|N 1.1175 -0.2144 0.0377|C -1.3728 -0.1519 0.5119,0-1|C -0.1258 0.5516 0.0845,1-1,2-1|C -0.0825 1.8497 -0.238,3-2|C 2.1068 -0.8242 2.0E-4,1-3|H -2.2378 0.5191 0.5279,2-1|H -1.241 -0.5738 1.5134,2-1|H 0.8465 2.3244 -0.5359,4-1|H -0.9744 2.4667 -0.2123,4-1|H -2.4476 -1.6578 -0.0822,0-1',
  '2-isocyanopropane|C4H7N|150783|3d|12|11|N 0.866 2.0E-4 -0.0993|C -0.5336 0 -0.3963,0-1|C -1.1694 -1.2576 0.1763,1-1|C -1.1696 1.2574 0.1763,1-1|C 2.0066 -1.0E-4 0.143,0-3|H -0.6526 0 -1.4862,1-1|H -2.2397 -1.2938 -0.0506,2-1|H -0.7017 -2.1537 -0.2458,2-1|H -1.0478 -1.3049 1.2641,2-1|H -2.24 1.2935 -0.0506,3-1|H -0.7021 2.1536 -0.2457,3-1|H -1.048 1.3047 1.2641,3-1',
  '2-isocyanopropionic acid|C4H5NO2|19804984|3d|12|11|O -2.2182 0.1588 0.284|O -0.8507 -1.5101 -0.4113|N 1.4021 -0.0747 0.1781|C 0.137 0.5628 0.3751,2-1|C 0.0934 1.8313 -0.4623,3-1|C -0.9973 -0.3731 0.0193,0-1,1-2,3-1|C 2.4337 -0.5949 0.017,2-3|H 0.0488 0.8066 1.4405,3-1|H 0.1584 1.6005 -1.5317,4-1|H 0.9299 2.4928 -0.2127,4-1|H -0.8372 2.3844 -0.2985,4-1|H -2.9434 -0.4673 0.0733,0-1',
  '2-isocyanopropionitrile|C4H4N2|22964135|3d|10|9|N 1.1509 -0.2881 0.1018|N -2.1354 -0.8576 -0.1867|C 0.0164 0.5051 0.4556,0-1|C 0.0742 1.8336 -0.2792,2-1|C -1.1841 -0.2559 0.0958,1-3,2-1|C 2.0781 -0.937 -0.1873,0-3|H 0.0384 0.6824 1.5367,2-1|H 0.0792 1.6921 -1.3664,3-1|H -0.7878 2.4614 -0.0281,3-1|H 0.9845 2.3828 -0.0152,3-1',
  '2-isopropoxyguanidine|C4H11N3O|23036908|3d|19|18|O 0.47 -0.4036 0.0734|N -0.5343 0.4766 -0.3563,0-1|N -2.8585 0.6964 -0.3488|N -1.9689 -1.1683 0.6291|C 1.7255 0.1445 -0.2979,0-1|C 2.1209 1.216 0.7066,4-1|C 2.7568 -0.9711 -0.3722,4-1|C -1.7114 0.0095 -0.0339,1-2,2-1,3-1|H 1.6514 0.5937 -1.2975,4-1|H 2.1559 0.8054 1.7218,5-1|H 3.1008 1.6408 0.4677,5-1|H 1.3895 2.0309 0.7224,5-1|H 2.8546 -1.4781 0.5942,6-1|H 3.7382 -0.5888 -0.669,6-1|H 2.4439 -1.7318 -1.0956,6-1|H -2.8205 1.5832 -0.8395,2-1|H -3.7748 0.3389 -0.1018,2-1|H -1.2148 -1.779 0.9242,3-1|H -2.9165 -1.4596 0.8427,3-1',
  '2-isopropylguanidine|C4H11N3|11491919|3d|18|17|N -0.0341 0.5915 0.3009|N -2.3439 0.6561 0.4444|N -1.4321 -1.0266 -0.7935|C 1.1542 -0.0844 -0.231,0-1|C 2.2502 0.9469 -0.4548,3-1|C 1.5879 -1.1647 0.7485,3-1|C -1.1822 0.0812 -0.0144,0-2,1-1,2-1|H 0.9724 -0.5354 -1.2129,3-1|H 3.1558 0.4783 -0.8539,4-1|H 1.9214 1.713 -1.1653,4-1|H 2.5126 1.456 0.4792,4-1|H 2.4903 -1.6731 0.3934,5-1|H 0.8069 -1.9207 0.88,5-1|H 1.8039 -0.7407 1.7356,5-1|H -2.3225 1.4821 1.0324,1-1|H -3.2535 0.2736 0.2107,1-1|H -2.3848 -1.325 -0.9746,2-1|H -0.7011 -1.6061 -1.1877,2-1',
  '2-isopropylisourea|C4H10N2O|10420256|3d|17|16|O -0.0117 0.6915 0.1159|N 2.1331 0.7658 -0.6341|N 1.4348 -1.0133 0.7644|C -1.1663 -0.131 0.2546,0-1|C -2.4083 0.7471 0.2644,3-1|C -1.1979 -1.1449 -0.8789,3-1|C 1.2164 0.0849 0.1137,0-1,1-1,2-2|H -1.1524 -0.6409 1.2243,3-1|H -3.3183 0.1522 0.3884,4-1|H -2.3534 1.4769 1.0794,4-1|H -2.4879 1.3208 -0.6655,4-1|H -2.1329 -1.7149 -0.8644,5-1|H -0.3789 -1.8672 -0.8257,5-1|H -1.1157 -0.645 -1.8507,5-1|H 1.8865 1.6221 -1.1183,1-1|H 3.0869 0.4345 -0.7287,1-1|H 0.6184 -1.3353 1.2824,2-1',
  '2-keto-2-(N\'-ketohydrazino)acetic acid|C2H2N2O4|21314966|3d|10|9|O -2.5881 0.4163 8.0E-4|O -0.3287 1.6662 0|O -1.509 -1.5989 1.0E-4|O 3.0979 -0.5324 4.0E-4|N 0.8906 -0.3247 -6.0E-4|N 2.1948 0.3101 4.0E-4,3-2,4-1|C -0.2463 0.4475 -8.0E-4,1-2,4-1|C -1.5113 -0.384 -4.0E-4,0-1,2-2,6-1|H 0.8832 -1.3392 -9.0E-4,4-1|H -2.4011 1.3796 4.0E-4,0-1',
  '2-keto-2-(N\'-methylenehydrazino)acetic acid|C3H4N2O3|21048708|3d|12|11|O 2.5763 0.4138 5.0E-4|O 0.3156 1.6661 0|O 1.4946 -1.6002 2.0E-4|N -0.9053 -0.3215 -3.0E-4|N -2.1076 0.2968 8.0E-4,3-1|C 0.2349 0.4475 -7.0E-4,1-2,3-1|C 1.4987 -0.3854 -3.0E-4,0-1,2-2,5-1|C -3.1072 -0.5171 -2.0E-4,4-2|H -0.8827 -1.3368 -7.0E-4,3-1|H 2.3904 1.3773 1.0E-4,0-1|H -4.1328 -0.1162 5.0E-4,7-1|H -3.0067 -1.6164 -0.0019,7-1',
  '2-keto-2-(N\'-methylhydrazino)acetic acid|C3H6N2O3|20446340|3d|14|13|O -0.2074 1.6344 -0.0090|O -2.5218 0.5134 -0.2431|O -1.5856 -1.5516 0.0474|N 0.87 -0.4159 0.3016|N 2.1313 0.1399 0.434,3-1|C -0.205 0.4165 0.0867,0-2,3-1|C 3.0277 -0.3943 -0.5822,4-1|C -1.5093 -0.3422 -0.0354,1-1,2-2,5-1|H 0.7733 -1.4237 0.3821,3-1|H 2.4745 -0.1222 1.3574,4-1|H 2.6765 -0.1442 -1.589,6-1|H 3.1264 -1.4822 -0.5006,6-1|H 4.0223 0.0451 -0.4596,6-1|H -2.2746 1.4621 -0.2822,1-1',
  '2-keto-2-(methoxyamino)acetic acid methyl ester|C4H7NO4|15007505|3d|16|15|O -2.5403 -0.2967 0.2116|O 2.1211 -0.5189 -0.0857|O -0.1802 -1.6553 -0.0113|O 1.1214 1.5584 0.1026|N -1.3025 0.371 0.1758,0-1|C -0.2053 -0.4368 0.0639,2-2,4-1|C 1.0918 0.3445 0.031,1-1,3-2,5-1|C -3.5261 0.5542 -0.357,0-1|C 3.4201 0.0796 -0.131,1-1|H -1.3007 1.385 0.2008,4-1|H -3.2629 0.8137 -1.3875,7-1|H -3.6429 1.4611 0.2448,7-1|H -4.479 0.0182 -0.3658,7-1|H 4.1599 -0.7196 -0.2258,8-1|H 3.6156 0.6315 0.7935,8-1|H 3.5029 0.7398 -0.9997,8-1',
  '2-keto-2-(methoxyamino)acetic acid|C3H5NO4|15285706|3d|13|12|O 2.1172 -0.0996 -0.4558|O -2.492 -0.5895 0.2149|O -0.1239 -1.6007 -0.0058|O -1.646 1.5203 -0.0265|N 0.8553 0.4921 -0.2636,0-1|C -0.1784 -0.3829 -0.0788,2-2,4-1|C 2.9841 0.3462 0.5779,0-1|C -1.5164 0.3142 0.0376,1-1,3-2,5-1|H 0.7867 1.4976 -0.374,4-1|H 3.1062 1.4332 0.5336,6-1|H 3.9621 -0.1205 0.4325,6-1|H 2.5978 0.0488 1.5581,6-1|H -3.3757 -0.171 0.294,1-1',
  '2-keto-2-(methylamino)acetic acid methyl ester|C4H7NO3|12572713|3d|15|14|O 1.6578 0.61 -2.0E-4|O -0.7275 1.5562 3.0E-4|O 0.822 -1.5467 3.0E-4|N -1.7011 -0.5671 0|C -0.66 0.3367 5.0E-4,1-2,3-1|C -3.0905 -0.171 -6.0E-4,3-1|C 0.6974 -0.3367 2.0E-4,0-1,2-2,4-1|C 3.0017 0.1186 -4.0E-4,0-1|H -1.4944 -1.5616 -3.0E-4,3-1|H -3.5655 -0.5915 0.8891,5-1|H -3.5632 -0.5867 -0.8937,5-1|H -3.1937 0.9166 0.0022,5-1|H 3.1883 -0.4751 0.8997,7-1|H 3.678 0.9776 -7.0E-4,7-1|H 3.1878 -0.4754 -0.9004,7-1',
  '2-keto-2-(methylamino)acetic acid|C3H5NO3|185684|3d|12|11|O -2.0639 0.7001 9.0E-4|O 0.3709 1.5604 -2.0E-4|O -1.331 -1.465 1.0E-4|N 1.2505 -0.6041 -4.0E-4|C 0.2512 0.3451 -9.0E-4,1-2,3-1|C 2.6559 -0.27 9.0E-4,3-1|C -1.1336 -0.2664 -4.0E-4,0-1,2-2,4-1|H 0.9998 -1.5886 -2.0E-4,3-1|H 3.1127 -0.7126 -0.8876,5-1|H 3.1091 -0.7048 0.8951,5-1|H 2.8073 0.812 -0.0034,5-1|H -2.9755 0.3378 0.0020,0-1',
  '2-keto-2-(methylamino)acetimidic acid methyl ester|C4H8N2O2|19391257|3d|16|15|O 1.4064 0.628 -0.5199|O -1.0118 -1.0825 -1.1148|N -1.488 0.5747 0.4799|N 1.1793 -1.0319 1.1425|C -0.7019 -0.3066 -0.2253,1-2,2-1|C 0.7228 -0.2749 0.2065,0-1,3-2,4-1|C -2.9064 0.7191 0.2497,2-1|C 2.7995 0.7741 -0.2185,0-1|H -1.065 1.1533 1.1998,2-1|H -3.1048 1.7598 -0.0179,6-1|H -3.4292 0.4784 1.1785,6-1|H -3.2475 0.058 -0.5506,6-1|H 3.2059 1.5399 -0.8853,7-1|H 3.3341 -0.1618 -0.4076,7-1|H 2.9366 1.1121 0.8132,7-1|H 2.1762 -0.8828 1.3082,3-1',
  '2-keto-2-(methylamino)acetyl chloride|C3H4ClNO2|22717562|3d|11|10|Cl 1.9002 1.3079 -0.4706|O -0.4862 -0.8557 -1.2981|O 1.5591 -0.9242 0.9573|N -1.1917 0.3933 0.5613|C -2.6169 0.372 0.3287,3-1|C -0.2881 -0.2207 -0.2749,1-2,3-1|C 1.1237 -0.0726 0.1963,0-1,2-2,5-1|H -0.8549 0.8809 1.3865,3-1|H -2.9683 1.4049 0.2673,4-1|H -3.0941 -0.1227 1.1781,4-1|H -2.86 -0.159 -0.5948,4-1',
  '2-keto-2-(methylaminomethoxy)acetic acid|C4H7NO4|17769093|3d|16|15|O -0.3276 -0.3263 -0.0068|O 0.8111 1.6893 0.0011|O 3.0888 0.3835 0.0063|O 1.9601 -1.6065 -0.0017|N -2.6957 -0.6207 0.0081|C -1.6005 0.3459 -0.0094,0-1,4-1|C -3.9875 0.0524 0.0033,4-1|C 0.7566 0.475 -0.0016,0-1,1-2|C 1.9946 -0.3926 8.0E-4,2-1,3-2,7-1|H -1.6605 0.9696 -0.9095,5-1|H -1.6535 0.9834 0.8811,5-1|H -2.6237 -1.2187 -0.8144,4-1|H -4.1076 0.6849 0.8887,6-1|H -4.7874 -0.6943 0.0212,6-1|H -4.1182 0.6646 -0.895,6-1|H 2.9243 1.3509 0.0077,2-1',
  '2-keto-2-(methylaminooxy)acetic acid|C3H5NO4|17824494|3d|13|12|O -0.8313 -0.3856 -0.0882|O 2.5579 0.4264 0.075|O 0.2513 1.6688 0.0188|O 1.4887 -1.5932 -0.029|N -2.0632 0.3894 -0.1148,0-1|C -3.1158 -0.5799 0.1507,4-1|C 0.2251 0.4533 -0.0193,0-1,2-2|C 1.4873 -0.3793 0.0068,1-1,3-2,6-1|H -2.1086 0.6466 -1.1014,4-1|H -3.0263 -0.9803 1.1654,5-1|H -3.0874 -1.4099 -0.5631,5-1|H -4.0924 -0.0937 0.0672,5-1|H 2.3657 1.3885 0.0957,1-1',
  '2-keto-2-(methylcarbamoylamino)acetic acid|C4H6N2O4|443075|3d|16|15|O 1.7522 1.3832 6.0E-4|O -1.0806 1.6123 -7.0E-4|O -3.3106 0.3086 4.0E-4|O -2.1825 -1.6797 2.0E-4|N 0.1964 -0.3532 0|N 2.4508 -0.8301 -5.0E-4|C 1.4919 0.1809 6.0E-4,0-2,4-1,5-1|C -0.9701 0.3961 -6.0E-4,1-2,4-1|C 3.8674 -0.5528 -1.0E-4,5-1|C -2.2148 -0.4653 0,2-1,3-2,7-1|H 0.1139 -1.3664 -3.0E-4,4-1|H 2.1462 -1.7975 0.0442,5-1|H 4.3878 -1.4026 -0.4478,8-1|H 4.1932 -0.4235 1.035,8-1|H 4.0786 0.3574 -0.567,8-1|H -4.1376 -0.219 7.0E-4,2-1',
  '2-keto-2-(methylolamino)acetic acid methyl ester|C4H7NO4|22477328|3d|16|15|O -2.0492 0.6131 -0.0893|O 3.2445 -0.0079 -0.8228|O 0.3268 1.55 0.1865|O -1.2273 -1.5469 0.0122|N 1.2841 -0.5741 0.2995|C 2.6551 -0.1546 0.4545,1-1,4-1|C 0.2511 0.331 0.1803,2-2,4-1|C -1.0992 -0.3374 0.0245,0-1,3-2,6-1|C -3.3858 0.1269 -0.2454,0-1|H 1.087 -1.5698 0.259,4-1|H 3.1877 -0.9275 1.015,5-1|H 2.7018 0.7993 0.988,5-1|H -4.0541 0.9884 -0.3258,8-1|H -3.6784 -0.4643 0.6277,8-1|H -3.4683 -0.4682 -1.16,8-1|H 4.1688 0.2594 -0.6824,1-1',
  '2-keto-2-(vinylamino)acetic acid|C4H5NO3|18755740|3d|13|12|O -2.6133 -0.3768 0.0012|O -0.3845 -1.678 -3.0E-4|O -1.488 1.6132 -3.0E-4|N 0.8877 0.2871 -6.0E-4|C -0.2718 -0.4616 -9.0E-4,1-2,3-1|C 2.1371 -0.259 2.0E-4,3-1|C -1.5182 0.3986 0,0-1,2-2,4-1|C 3.2509 0.4765 7.0E-4,5-2|H 0.8181 1.3018 -7.0E-4,3-1|H 2.1967 -1.342 5.0E-4,5-1|H 4.2239 -0.0027 0.0014,7-1|H 3.2198 1.5609 5.0E-4,7-1|H -2.4483 -1.344 0.0013,0-1',
  '2-keto-2-[methoxy(methyl)amino]acetic acid|C4H7NO4|22385711|3d|16|15|O -1.4566 -0.801 0.4609|O 0.9576 1.7681 -0.2713|O 2.571 -0.1252 -0.1395|O 0.8753 -1.6036 0.334|N -0.922 0.4716 0.1868,0-1|C -1.9285 1.5148 0.1559,4-1|C 0.4105 0.701 -0.0283,1-2,4-1|C -1.8087 -1.4276 -0.7689,0-1|C 1.3014 -0.4982 0.0704,2-1,3-2,6-1|H -2.6178 1.3273 -0.6714,5-1|H -1.4666 2.4963 0.0209,5-1|H -2.481 1.498 1.0995,5-1|H -1.9615 -2.493 -0.5751,7-1|H -1.0271 -1.3232 -1.5287,7-1|H -2.7477 -1.0111 -1.1452,7-1|H 3.1959 -0.8781 -0.0704,2-1',
  '2-keto-2-methoxy-acetic acid|C3H4O4|425440|3d|11|10|O -1.1658 -0.676 2.0E-4|O 2.0169 0.7547 -1.0E-4|O -0.489 1.5382 -1.0E-4|O 1.3446 -1.4316 -2.0E-4|C -0.2802 0.3406 2.0E-4,0-1,2-2|C -2.5426 -0.2868 -2.0E-4,0-1|C 1.1161 -0.2391 3.0E-4,1-1,3-2,4-1|H -2.7728 0.2913 -0.9003,5-1|H -2.7732 0.2918 0.8996,5-1|H -3.1528 -1.194 -1.0E-4,5-1|H 2.939 0.4199 -6.0E-4,1-1',
  '2-keto-2-nitroso-acetic acid|C2HNO4|19073382|3d|8|7|O -2.0037 0.8189 -3.0E-4|O -1.4476 -1.4009 -3.0E-4|O 0.5271 1.462 -2.0E-4|O 2.471 -0.2114 -1.0E-4|N 1.3433 -0.7177 -2.0E-4,3-2|C -1.1576 -0.2215 6.0E-4,0-1,1-2|C 0.2675 0.2706 5.0E-4,2-2,4-1,5-1|H -1.5851 1.7065 3.0E-4,0-1',
  '2-keto-2-oxonio-acetate|C2H2O4|3819775|3d|8|7|O 1.4849 -1.0645 0.0016|O 1.1563 1.2495 -2.0E-4|O -1.4343 1.0141 0.0015|O -1.1773 -1.2497 -5.0E-4|C 0.7278 0.106 -0.0017,0-1,1-2|C -0.7574 -0.0554 -8.0E-4,2-1,3-2,4-1|H 2.011 -1.1537 0.8368,0-1|H 2.0654 -1.1229 -0.7995,0-1',
  '2-keto-2-phosphino-acetaldehyde|C2H3O2P|20441111|3d|8|7|P -2.0301 0.6612 0.0018|O -0.3339 -1.3502 5.0E-4|O 1.9265 0.1337 0.0022|C -0.4041 -0.1337 -0.0027,0-1,1-2|C 0.8416 0.689 -0.0018,2-2,3-1|H -2.7193 -0.2387 0.8486,0-1|H -1.7637 1.73 0.8903,0-1|H 0.7006 1.7811 -0.0058,4-1',
  '2-keto-2-semicarbazido-acetamide|C3H6N4O3|21557148|3d|16|15|O -0.7113 1.1912 -1.0869|O 2.0699 -1.2267 -0.6221|O -3.1677 0.5746 0.2523|N 0.0385 0.0117 0.7952|N 1.3193 0.4972 0.7411,3-1|N 3.5072 0.4318 0.0529|N -2.2369 -1.5402 -0.039|C -0.8664 0.4221 -0.1517,0-2,3-1|C 2.2721 -0.1887 0.0067,1-2,4-1,5-1|C -2.2248 -0.1731 0.0515,2-2,6-1,7-1|H -0.1798 -0.6283 1.5515,3-1|H 1.5162 1.3483 1.2559,4-1|H 3.652 1.2879 0.5774,5-1|H 4.3077 0.0476 -0.4378,5-1|H -1.3956 -2.0791 -0.2187,6-1|H -3.0985 -2.0642 0.072,6-1',
  '2-keto-2-ureido-acetic acid|C3H4N2O4|456|3d|13|12|O 2.8424 -0.5333 -3.0E-4|O 0.4927 -1.6067 3.0E-4|O -2.3106 -1.0904 1.0E-4|O 1.9195 1.5582 5.0E-4|N -0.5805 0.4769 -2.0E-4|N -2.7793 1.1592 -1.0E-4|C 0.5049 -0.3856 1.0E-4,1-2,4-1|C -1.9187 0.0751 -2.0E-4,2-2,4-1,5-1|C 1.8297 0.3467 -4.0E-4,0-1,3-2,6-1|H -0.3985 1.477 -4.0E-4,4-1|H -3.7855 1.0303 1.0E-4,5-1|H -2.4357 2.1136 -2.0E-4,5-1|H 3.7181 -0.0914 0,0-1',
  '2-keto-2-vinyloxy-acetic acid|C4H4O4|21742004|3d|12|11|O -0.8053 -0.4446 0.1342|O 2.5481 0.494 -0.1113|O 0.2042 1.6541 -0.0046|O 1.555 -1.5623 0.0174|C 0.2178 0.4382 0.0343,0-1,2-2|C 1.5087 -0.3495 -0.0197,1-1,3-2,4-1|C -2.047 0.1544 0.2009,0-1|C -3.1815 -0.3843 -0.2512,6-2|H -2.0496 1.1093 0.71,6-1|H -4.1244 0.1389 -0.1391,7-1|H -3.1843 -1.3527 -0.7387,7-1|H 2.321 1.4485 -0.1286,1-1',
  '2-keto-3-methoxy-propionaldehyde|C4H6O3|18728307|3d|13|12|O -1.8636 -0.332 -0.013|O 0.6471 -1.3467 0.0073|O 2.8595 0.185 0.0229|C -0.7968 0.5912 0.0068,0-1|C 0.5216 -0.1317 -0.0244,1-2,3-1|C -3.131 0.3188 0.0157,0-1|C 1.7632 0.7154 -0.0154,2-2,4-1|H -0.8393 1.1896 0.9233,3-1|H -0.8528 1.2422 -0.8723,3-1|H -3.9107 -0.4473 -0.0012,5-1|H -3.2505 0.9608 -0.8623,5-1|H -3.2371 0.9074 0.932,5-1|H 1.5937 1.803 -0.0438,6-1',
  '2-keto-3-methoxy-propionic acid|C4H6O4|20511974|3d|14|13|O -2.1192 -0.335 -9.0E-4|O 0.2931 -1.5899 -0.0093|O 2.5926 -0.5367 -0.0046|O 1.6636 1.5613 -0.0131|C -0.9697 0.4876 0.0070,0-1|C 0.2698 -0.3684 0.0104,1-2,4-1|C -3.3191 0.4317 -0.0044,0-1|C 1.589 0.3495 0.0149,2-1,3-2,5-1|H -0.9653 1.1097 0.9083,4-1|H -0.9572 1.1147 -0.8908,4-1|H -4.1675 -0.2578 -0.0104,6-1|H -3.3699 1.0578 -0.9004,6-1|H -3.3783 1.0528 0.8945,6-1|H 3.4719 -0.1025 -0.027,2-1',
  '2-keto-3-methoxy-propionitrile|C4H5NO2|21552514|3d|12|11|O -1.8851 -0.2241 0.0035|O 0.452 -1.6031 -8.0E-4|N 2.838 0.7898 0.0016|C -0.6847 0.5366 -0.0044,0-1|C 0.5118 -0.381 -8.0E-4,1-2,3-1|C -3.0335 0.6133 4.0E-4,0-1|C 1.8016 0.2684 6.0E-4,2-3,4-1|H -0.6477 1.1568 -0.9071,3-1|H -0.6439 1.1691 0.8894,3-1|H -3.9231 -0.0223 0.0067,5-1|H -3.0535 1.2333 -0.9011,5-1|H -3.0495 1.2455 0.8934,5-1',
  '2-keto-N,N-dimethyl-acetamide|C4H7NO2|11564467|3d|14|13|O 0.4687 1.65 0.0967|O 2.3129 -0.4378 -0.4403|N -1.0103 -0.1733 -0.0010|C -1.1573 -1.6237 0.0736,2-1|C -2.2343 0.5792 -0.2322,2-1|C 0.2233 0.4508 0.1401,0-2,2-1|C 1.3969 -0.4451 0.363,1-2,5-1|H -1.6666 -1.8682 1.0106,3-1|H -0.2096 -2.1618 0.0325,3-1|H -1.7725 -1.9586 -0.7675,3-1|H -2.9436 0.357 0.57,4-1|H -2.6582 0.2803 -1.195,4-1|H -2.0335 1.6537 -0.2475,4-1|H 1.3722 -1.0395 1.2901,6-1',
  '2-keto-N-methoxy-N-methyl-acetamide|C4H7NO3|11194320|3d|15|14|O -1.3482 -0.8108 -0.576|O 1.1727 1.6212 0.2534|O 2.211 -1.0355 0.3268|N -0.7653 0.4025 -0.1658,0-1|C -1.7463 1.4161 0.1691,3-1|C 0.5859 0.6046 -0.0909,1-2,3-1|C -1.5455 -1.6361 0.5683,0-1|C 1.4356 -0.5619 -0.485,2-2,5-1|H -2.4237 1.5442 -0.6798,4-1|H -1.2588 2.3685 0.3933,4-1|H -2.3174 1.0941 1.0435,4-1|H -1.8584 -2.6248 0.2211,6-1|H -2.3388 -1.2314 1.2033,6-1|H -0.6232 -1.7524 1.1459,6-1|H 1.3001 -0.9185 -1.5181,7-1',
  '2-keto-N-methoxy-acetamide|C3H5NO3|23034827|3d|12|11|O 1.8502 0.3211 -0.0753|O -0.626 1.4951 0.1863|O -2.5122 -0.6662 0.4928|N 0.6613 -0.3708 -0.3709,0-1|C -0.4879 0.3334 -0.1607,1-2,3-1|C 2.8282 -0.6232 0.3385,0-1|C -1.7135 -0.4894 -0.4106,2-2,4-1|H 0.7246 -1.3502 -0.6271,3-1|H 3.7389 -0.0802 0.6051,5-1|H 3.0623 -1.3151 -0.477,5-1|H 2.4823 -1.1758 1.2181,5-1|H -1.8103 -0.8926 -1.4309,6-1',
  '2-keto-N-methoxy-acetohydrazide|C3H6N2O3|21278644|3d|14|13|O -1.3157 -0.8277 -0.5776|O 1.1535 1.6261 0.2391|O 2.1721 -1.0363 0.3242|N -0.8012 0.4142 -0.1597,0-1|N -1.6703 1.433 0.1806,3-1|C 0.5535 0.6116 -0.0907,1-2,3-1|C -1.4837 -1.6568 0.5679,0-1|C 1.3919 -0.564 -0.4837,2-2,5-1|H -1.8167 -2.6411 0.2271,6-1|H -2.2532 -1.2446 1.2284,6-1|H -0.5466 -1.7835 1.1182,6-1|H -1.939 1.2813 1.152,4-1|H -2.5165 1.2921 -0.3696,4-1|H 1.2492 -0.9247 -1.5145,7-1',
  '2-keto-N-methoxy-propionamide|C4H7NO3|18722199|3d|15|14|O 2.1238 -0.1322 0.2656|O -2.1586 -0.314 -1.0642|O -0.1681 -1.6219 0.5117|N 0.8488 0.4283 0.0637,0-1|C -1.5276 0.1673 -0.1345,1-2|C -0.1947 -0.442 0.1969,2-2,3-1,4-1|C -1.9829 1.3329 0.6918,4-1|C 3.0593 0.5816 -0.531,0-1|H -1.413 2.2257 0.4249,6-1|H -1.8559 1.1058 1.7535,6-1|H -3.0445 1.517 0.5041,6-1|H 0.7905 1.3893 -0.2555,3-1|H 4.0423 0.1204 -0.4026,7-1|H 3.1203 1.6257 -0.2076,7-1|H 2.7848 0.5272 -1.5894,7-1',
  '2-keto-N-methyl-2-semicarbazido-acetamide|C4H8N4O3|21557144|3d|19|18|O -0.1674 -1.4739 1.0655|O -2.6884 -1.2367 -0.2523|O 2.1906 1.3657 0.6469|N 0.3735 -0.1501 -0.7922|N -2.1012 1.0116 0.083|N 1.7155 -0.4262 -0.7522,3-1|N 3.8693 -0.028 -0.0686|C -0.4485 -0.7196 0.1477,0-2,3-1|C -1.8857 -0.3423 -0.0385,1-2,4-1,7-1|C -3.4092 1.6126 -0.0341,4-1|C 2.5515 0.3869 -0.0053,2-2,5-1,6-1|H 0.0512 0.4633 -1.5333,3-1|H -1.3142 1.6256 0.2718,4-1|H 2.0423 -1.2238 -1.2862,5-1|H -3.3719 2.3589 -0.8312,9-1|H -3.6444 2.1053 0.9124,9-1|H -4.1709 0.863 -0.2618,9-1|H 4.1452 -0.8387 -0.6124,6-1|H 4.6015 0.468 0.4284,6-1',
  '2-keto-N-methyl-acetamide|C3H5NO2|15239355|3d|11|10|O -0.0273 -1.447 0.0035|O 2.2092 0.3233 -0.4067|N -1.0534 0.6616 0.0613|C -2.4189 0.2592 -0.1845,2-1|C -0.011 -0.2331 0.1281,0-2,2-1|C 1.3014 0.436 0.3983,1-2,4-1|H -0.8692 1.6525 0.1888,2-1|H -3.0292 0.589 0.6597,3-1|H -2.4986 -0.8244 -0.2997,3-1|H -2.7624 0.756 -1.0951,3-1|H 1.3559 1.0027 1.3411,5-1',
  '2-keto-N-methyl-propionamide|C4H7NO2|186044|3d|14|13|O -0.506 1.4121 -0.6726|O 1.8263 0.6614 0.7891|N -1.1878 -0.6049 0.3086|C -0.2878 0.3299 -0.1503,0-2,2-1|C 1.1446 -0.0605 0.0765,1-2,3-1|C -2.6181 -0.4198 0.2293,2-1|C 1.6287 -1.3181 -0.5804,4-1|H -0.8474 -1.4532 0.7512,2-1|H -3.053 -1.3093 -0.2328,5-1|H -2.8709 0.4666 -0.3575,5-1|H -3.0052 -0.3136 1.2456,5-1|H 2.722 -1.3371 -0.5625,6-1|H 1.3029 -1.3409 -1.6236,6-1|H 1.2474 -2.1911 -0.046,6-1',
  '2-ketoacetamidine|C2H4N2O|413676|3d|9|8|O 1.842 0.0064 4.0E-4|N -1.6559 0.7206 2.0E-4|N -0.4718 -1.3363 -1.0E-4|C -0.5232 -0.0436 1.0E-4,1-1,2-2|C 0.8089 0.6529 -5.0E-4,0-2,3-1|H -2.5753 0.2922 6.0E-4,1-1|H -1.6201 1.7345 4.0E-4,1-1|H 0.7656 1.7536 -0.0023,4-1|H 0.4985 -1.6682 -5.0E-4,2-1',
  '2-ketoacetic acid (ethoxyamino) ester|C4H7NO4|20083749|3d|16|15|O -1.5549 0.4161 0.1195|O 0.6969 0.5757 -0.513|O 0.9791 -1.6656 0.0453|O 3.0907 1.0497 0.3668|N -0.6242 0.1825 -0.9737,0-1,1-1|C -2.821 -0.0865 -0.2824,0-1|C -3.8182 0.1398 0.8338,5-1|C 1.3416 -0.5068 -0.0372,1-1,2-2|C 2.7099 -0.1049 0.4409,3-2,7-1|H -3.1603 0.4329 -1.1864,5-1|H -2.745 -1.1597 -0.4942,5-1|H -3.4919 -0.3628 1.7504,6-1|H -3.8996 1.2065 1.0678,6-1|H -4.8068 -0.2372 0.5575,6-1|H -0.8322 0.9742 -1.5819,4-1|H 3.3136 -0.9304 0.8502,8-1',
  '2-ketoacetic acid (methoxyamino) ester|C3H5NO4|19774861|3d|13|12|O -1.9768 -0.4515 -0.5062|O 0.1798 -0.613 0.3988|O 0.4782 1.6619 0.0106|O 2.6762 -0.9957 -0.1933|N -1.1978 -0.269 0.7086,0-1,1-1|C -3.2949 0.0062 -0.2414,0-1|C 0.8542 0.5061 0.0722,1-1,2-2|C 2.2811 0.1551 -0.2493,3-2,6-1|H -3.8886 -0.1127 -1.1521,5-1|H -3.2881 1.0667 0.0312,5-1|H -3.7585 -0.5872 0.5535,5-1|H -1.463 -1.0987 1.239,4-1|H 2.9123 1.0129 -0.5302,7-1',
  '2-ketoacetic acid 2-hydroxyethyl ester|C4H6O4|20349001|3d|14|13|O -0.0548 0.2676 -0.0027|O 3.5736 0.0592 0.0103|O -1.1468 -1.7777 3.0E-4|O -2.3779 1.452 0.0024|C 1.218 -0.3676 -0.0052,0-1|C 2.3009 0.6942 -0.0078,1-1,4-1|C -1.1184 -0.5618 -1.0E-4,0-1,2-2|C -2.3945 0.2341 0.0028,3-2,6-1|H 1.3223 -1.0044 0.8819,4-1|H 1.3194 -1.0058 -0.8915,4-1|H 2.21 1.3429 0.8698,5-1|H 2.2244 1.3238 -0.9005,5-1|H 4.2432 0.7643 0.0081,1-1|H -3.3137 -0.3728 0.0051,7-1',
  '2-ketoacetic acid acetyl ester|C4H4O4|19922994|3d|12|11|O 0.1377 0.4711 2.0E-4|O 1.946 -0.9872 -0.0010|O -0.5901 -1.7432 7.0E-4|O -2.3365 1.2357 -4.0E-4|C 2.2824 1.3926 9.0E-4|C 1.4621 0.1367 -7.0E-4,0-1,1-2,4-1|C -0.7549 -0.5381 8.0E-4,0-1,2-2|C -2.1468 0.0325 -5.0E-4,3-2,6-1|H 2.0649 1.9789 -0.8954,4-1|H 3.3448 1.1321 -0.0034,4-1|H 2.0703 1.973 0.9023,4-1|H -2.951 -0.7203 -9.0E-4,7-1',
  '2-ketoacetic acid amino ester|C2H3NO3|22052962|3d|9|8|O -0.6103 0.8145 -2.0E-4|O -0.6376 -1.5124 -1.0E-4|O 1.983 0.7389 1.0E-4|N -2.0614 0.7238 1.0E-4,0-1|C -0.0877 -0.4267 2.0E-4,0-1,1-2|C 1.414 -0.338 -1.0E-4,2-2,4-1|H 1.9309 -1.3107 -1.0E-4,5-1|H -2.2461 0.1558 0.8257,3-1|H -2.2465 0.1552 -0.8252,3-1',
  '2-ketoacetic acid ethyl ester|C4H6O3|70211|3d|13|12|O 0.4442 0.2882 -2.0E-4|O -0.5999 -1.7817 0|O -1.8944 1.4231 0|C 1.7366 -0.3253 1.0E-4,0-1|C 2.7959 0.7562 1.0E-4,3-1|C -0.5955 -0.5655 -1.0E-4,0-1,1-2|C -1.8869 0.2051 1.0E-4,2-2,5-1|H 1.8449 -0.9497 0.8941,3-1|H 1.845 -0.9499 -0.8938,3-1|H 3.7991 0.321 2.0E-4,4-1|H 2.6896 1.3997 -0.8795,4-1|H 2.6894 1.3998 0.8795,4-1|H -2.7941 -0.4198 4.0E-4,6-1',
  '2-ketoacetic acid methyl ester|C3H4O3|70205|3d|10|9|O 0.6489 0.7609 -1.0E-4|O 0.5803 -1.5565 0|O -1.9503 0.7979 0|C 2.0795 0.7528 1.0E-4,0-1|C 0.0689 -0.453 -1.0E-4,0-1,1-2|C -1.4274 -0.3022 1.0E-4,2-2,4-1|H 2.4561 0.2569 -0.8998,3-1|H 2.4557 0.257 0.9001,3-1|H 2.4258 1.7898 2.0E-4,3-1|H -1.9843 -1.2526 3.0E-4,5-1',
  '2-ketoacetimidoyl chloride|C2H2ClNO|21647466|3d|7|6|Cl 1.9153 -0.7196 0.0011|O -1.9122 -0.1182 0.0014|N 0.3887 1.3994 1.0E-4|C 0.4366 0.1132 -0.0012,0-1,2-2|C -0.8284 -0.6748 -0.0014,1-2,3-1|H -0.702 -1.7691 -0.0034,4-1|H 1.3462 1.7678 0.0013,2-1',
  '2-ketoacetohydrazide|C2H4N2O2|18449821|3d|10|9|O -0.0709 -1.4347 -0.011|O 2.1998 0.291 0.4031|N -1.0532 0.6946 -0.0529|N -2.3345 0.2432 0.1858,2-1|C -0.0325 -0.2203 -0.1273,0-2,2-1|C 1.2912 0.4262 -0.3978,1-2,4-1|H -0.9076 1.6928 -0.1676,2-1|H 1.3527 0.9991 -1.3363,5-1|H -2.6675 0.7251 1.0198,3-1|H -2.9142 0.578 -0.5826,3-1',
  '2-ketoacetyl chloride|C2HClO2|12550982|3d|6|5|Cl -1.7052 -0.957 -0.1348|O -0.5037 1.4239 -0.0337|O 1.8124 -0.2548 -0.3167|C -0.4579 0.207 0.0666,0-1,1-2|C 0.8545 -0.4191 0.4185,2-2,3-1|H 0.8642 -1.0024 1.3525,4-1',
  '2-ketobut-3-enal|C4H4O2|167605|3d|10|9|O 0.0336 1.4294 0.0109|O -2.2313 -0.3054 -0.408|C -0.0042 0.2165 0.133,0-2|C 1.1536 -0.6968 0.0506,2-1|C -1.3269 -0.4333 0.3986,1-2,2-1|C 2.3751 -0.2104 -0.1851,3-2|H 0.9904 -1.76 0.1826,3-1|H -1.3914 -1.0026 1.3392,4-1|H 3.2246 -0.8826 -0.2462,5-1|H 2.5642 0.8487 -0.3216,5-1',
  '2-ketobut-3-enamide|C4H5NO2|19738571|3d|12|11|O 0.4632 1.5337 0.0296|O -1.6925 -0.3338 1.134|N -1.7207 -0.2658 -1.1944|C 0.2541 0.332 0.0176,0-2|C -1.1667 -0.1349 0.0515,1-2,2-1,3-1|C 1.2836 -0.7281 -0.0038,3-1|C 2.5789 -0.4032 -0.0345,5-2|H 0.9661 -1.7642 0.0043,5-1|H -1.2004 -0.0676 -2.0432,2-1|H -2.682 -0.5691 -1.31,2-1|H 3.3337 -1.1823 -0.0511,6-1|H 2.9211 0.6258 -0.0442,6-1',
  '2-ketobut-3-enenitrile|C4H3NO|643203|3d|9|8|O -0.2763 1.4888 1.0E-4|N 2.4534 -0.4814 -1.0E-4|C -1.0971 -0.7499 3.0E-4|C -0.0365 0.2881 -2.0E-4,0-2,2-1|C -2.388 -0.4056 -2.0E-4,2-2|C 1.3445 -0.14 1.0E-4,1-3,3-1|H -0.8 -1.7927 8.0E-4,2-1|H -3.1543 -1.1737 1.0E-4,4-1|H -2.7161 0.6279 -8.0E-4,4-1',
  '2-ketobut-3-enoic acid|C4H4O3|162804|3d|11|10|O 2.0614 0.7334 0.0027|O -0.3851 1.5321 -0.0016|O 1.3905 -1.4503 -0.0018|C -0.2416 0.3193 -0.0021,1-2|C -1.3588 -0.6535 0.0017,3-1|C 1.1572 -0.2587 3.0E-4,0-1,2-2,3-1|C -2.6235 -0.2224 8.0E-4,4-2|H -1.1402 -1.7145 0.0049,4-1|H -3.4402 -0.9368 0.0034,6-1|H -2.8812 0.8309 -0.0025,6-1|H 2.9825 0.3958 0.0033,0-1',
  '2-ketobut-3-ynoic acid|C4H2O3|171547|3d|9|8|O 2.1891 0.3168 -7.0E-4|O 0.9602 -1.6132 3.0E-4|O 0.0157 1.7187 2.0E-4|C 1.0579 -0.4022 1.0E-4,0-1,1-2|C -0.1465 0.508 6.0E-4,2-2,3-1|C -1.4826 -0.0373 0,4-1|C -2.594 -0.4908 -5.0E-4,5-3|H 2.9897 -0.2501 -0.0012,0-1|H -3.5799 -0.8933 -0.0010,6-1',
  '2-ketobutyraldehyde|C4H6O2|145744|3d|12|11|O -0.0269 1.3089 0.0043|O -2.3682 -0.0161 -0.0059|C 1.2254 -0.7801 0.0081|C 2.5016 0.0416 -0.0101,2-1|C -0.0088 0.0879 0.0047,0-2,2-1|C -1.323 -0.6423 -0.0011,1-2,4-1|H 1.2053 -1.406 0.9064,2-1|H 1.1956 -1.4272 -0.8748,2-1|H 3.3776 -0.6142 -0.0085,3-1|H 2.5613 0.6949 0.8668,3-1|H 2.549 0.6746 -0.9025,3-1|H -1.2536 -1.7413 2.0E-4,5-1',
  '2-ketobutyramide|C4H7NO2|13378766|3d|14|13|O 0.486 -1.3494 0.6429|O -1.9037 -0.6423 -0.7495|N -1.5768 1.2232 0.5995|C 1.2659 0.723 -0.3769|C 2.686 0.231 -0.1599,3-1|C 0.2436 -0.2745 0.1145,0-2,3-1|C -1.201 0.0891 -0.0705,1-2,2-1,5-1|H 1.13 1.6687 0.1565,3-1|H 1.0956 0.8921 -1.4453,3-1|H 2.8607 -0.712 -0.6885,4-1|H 2.885 0.0606 0.9034,4-1|H 3.4056 0.9682 -0.5289,4-1|H -2.5328 1.5607 0.5569,2-1|H -0.9321 1.7608 1.1696,2-1',
  '2-ketobutyric acid hydrazino ester|C4H8N2O3|18180702|3d|17|16|O -1.0805 -0.3422 -0.3028|O 1.748 1.0549 -0.8834|O -0.5748 1.6945 0.7113|N -2.4702 -0.0268 -0.0132,0-1|N -3.2867 -1.1806 -0.1655,3-1|C 1.6824 -0.954 0.4984|C 3.1377 -1.1892 0.1351,5-1|C 1.136 0.2981 -0.145,1-2,5-1|C -0.2919 0.6453 0.1652,0-1,2-2,7-1|H 1.0852 -1.8103 0.169,5-1|H 1.5866 -0.8529 1.5844,5-1|H 3.7641 -0.3511 0.4584,6-1|H 3.2597 -1.3001 -0.9475,6-1|H 3.5086 -2.0993 0.6164,6-1|H -2.6822 0.6119 -0.7803,3-1|H -3.1657 -1.5527 -1.1064,4-1|H -4.2656 -0.9073 -0.0915,4-1',
  '2-ketobutyric acid|C4H6O3|58|3d|13|12|O -0.3863 -1.4867 -0.0143|O 2.0404 -0.7885 0.0063|O 1.4358 1.4245 -0.0151|C -1.3299 0.7615 0.0021|C -2.709 0.1263 0.0042,3-1|C -0.2316 -0.2747 0.0017,0-2,3-1|C 1.1805 0.2377 0.0151,1-1,2-2,5-1|H -1.2179 1.387 -0.8895,3-1|H -1.2164 1.3878 0.8931,3-1|H -2.8539 -0.5023 -0.8808,4-1|H -2.8505 -0.5036 0.8887,4-1|H -3.4844 0.8985 0.0062,4-1|H 2.9749 -0.4906 -0.0098,1-1',
  '2-ketobutyronitrile|C4H5NO|521151|3d|11|10|O -0.3073 -1.4713 -0.0018|N 2.475 0.442 0.0051|C -1.0343 0.8479 -0.0115|C -2.4655 0.341 0.0108,2-1|C -0.0281 -0.2802 -0.0036,0-2,2-1|C 1.3603 0.1205 0.0010,1-3,4-1|H -0.8744 1.4512 -0.9119,2-1|H -0.858 1.4789 0.8666,2-1|H -3.1675 1.1805 0.0064,3-1|H -2.6747 -0.2847 -0.8632,3-1|H -2.6558 -0.2599 0.9063,3-1',
  '2-ketoethoxycarbamic acid|C3H5NO4|18983108|3d|13|12|O -0.4283 0.0237 7.0E-4|O 3.0487 -0.5997 1.0E-4|O -2.9937 0.9291 -0.0018|O 1.9365 1.3754 0.0011|N 0.8074 -0.6477 -0.0011,0-1|C -1.4666 -0.9464 -1.0E-4,0-1|C -2.8194 -0.2849 0.0019,2-2,5-1|C 1.9154 0.1505 -7.0E-4,1-1,3-2,4-1|H -1.3992 -1.5723 0.8965,5-1|H -1.4005 -1.57 -0.8984,5-1|H 0.8151 -1.6615 -0.0014,4-1|H -3.6796 -0.9761 0.0053,6-1|H 3.8559 -0.0421 0.0014,1-1',
  '2-ketoethyl(methyl)carbamic acid|C4H7NO3|21900022|3d|15|14|O 1.0174 -1.6739 0.2516|O 2.4925 -0.1312 -0.47|O -3.0409 -0.3983 -0.2717|N 0.3675 0.5403 0.2236|C -0.9486 0.1859 0.7447,3-1|C 0.5982 1.9549 -0.0292,3-1|C 1.375 -0.3899 -0.0323,0-1,1-2,3-1|C -1.8612 -0.0878 -0.4166,2-2,4-1|H -1.344 1.0105 1.3446,4-1|H -0.8827 -0.7184 1.3556,4-1|H -0.1528 2.3191 -0.7361,5-1|H 1.5929 2.1308 -0.4468,5-1|H 0.5095 2.5006 0.9147,5-1|H -1.4277 -0.0099 -1.4284,7-1|H 1.7443 -2.3048 0.0622,0-1',
  '2-ketoethyl(methylamino)carbamic acid|C4H8N2O3|22375437|3d|17|16|O 2.2153 -0.8453 0.5762|O 0.6196 -2.0899 -0.4259|O -3.2821 -0.0090 0.1765|N 0.266 0.188 -0.0941|N 0.7478 1.3621 0.5019,3-1|C -1.0594 0.2572 -0.6841,3-1|C 1.5709 2.127 -0.428,4-1|C 0.9953 -0.9948 -0.0173,0-1,1-2,3-1|C -2.0733 0.0046 0.3949,2-2,5-1|H -1.1605 -0.5222 -1.4451,5-1|H -1.2266 1.2431 -1.1275,5-1|H 1.3065 1.0916 1.3108,4-1|H 0.9928 2.4423 -1.3029,6-1|H 2.4422 1.5576 -0.7676,6-1|H 1.934 3.0317 0.0693,6-1|H -1.6924 -0.1776 1.4145,8-1|H 2.7058 -1.6937 0.6175,0-1',
  '2-ketoethyl(methylol)carbamic acid|C4H7NO4|21640550|3d|16|15|O 1.721 -1.9723 0.3137|O 1.8339 1.0896 -0.7518|O 0.3199 2.084 0.5916|O -2.2632 0.0228 -1.0297|N 0.1712 -0.2096 0.1761|C -1.007 -0.4439 0.9989,4-1|C 0.7389 -1.3653 -0.5115,0-1,4-1|C 0.7321 1.0621 0.0505,1-1,2-2,4-1|C -2.2469 -0.2675 0.1621,3-2,5-1|H -0.9807 -1.4518 1.4224,5-1|H -1.0446 0.2903 1.8094,5-1|H 1.209 -1.0656 -1.4526,6-1|H -0.0517 -2.0899 -0.7315,6-1|H -3.195 -0.4201 0.7063,8-1|H 2.0666 -2.7404 -0.1721,0-1|H 2.211 1.9925 -0.8215,1-1',
  '2-ketoethylcarbamic acid|C3H5NO3|21878797|3d|12|11|O 2.5037 -0.5156 -0.4899|O 1.3845 1.3292 0.2024|O -2.9686 0.3025 -0.2642|N 0.3863 -0.7746 0.2221|C -0.9078 -0.399 0.7424,3-1|C 1.4076 0.1212 0.0015,0-1,1-2,3-1|C -1.8058 -0.0638 -0.4143,2-2,4-1|H -0.8113 0.4731 1.3941,4-1|H -1.3154 -1.2549 1.2853,4-1|H 0.5482 -1.7509 -0.0055,3-1|H -1.3843 -0.1756 -1.4281,6-1|H 3.2442 0.1065 -0.6543,0-1',
  '2-ketoethylcyanamide|C3H4N2O|19809504|3d|10|9|O 2.2547 -0.8337 0.0661|N -0.3494 -0.1685 -0.359|N -2.7911 -0.123 0.2256|C 0.5873 0.9176 -0.0429,1-1|C 1.9619 0.3542 0.1555,0-2,3-1|C -1.6633 -0.1466 -0.0453,1-1,2-3|H 0.6201 1.6304 -0.8718,3-1|H 0.2906 1.4368 0.8733,3-1|H -0.0301 -0.7448 -1.1504,1-1|H 2.7395 1.0995 0.3968,4-1',
  '2-ketoethyliminioazanide|C2H4N2O|20674745|3d|9|8|O 1.6452 -0.8094 -0.0236|N -0.9744 -0.1002 -0.4179|N -1.9693 -0.3976 0.2906,1-2|C -0.0407 0.9418 -0.0012,1-1|C 1.3392 0.3654 0.1522,0-2,3-1|H -0.0287 1.7107 -0.7776,3-1|H -0.3625 1.3731 0.9518,3-1|H -0.8413 -0.6012 -1.3,1-1|H 2.1116 1.096 0.45,4-1',
  '2-ketoethylphosphinous acid|C2H5O2P|21737166|3d|10|9|P -1.3144 -0.3127 -0.6762|O -1.8299 0.7127 0.4621,0-1|O 1.5962 0.8464 -0.2893|C 0.1333 -1.0186 0.2292,0-1|C 1.4148 -0.2277 0.2742,2-2,3-1|H 0.3798 -1.98 -0.2348,3-1|H -0.1584 -1.2251 1.2647,3-1|H -2.2201 -1.3697 -0.4213,0-1|H 2.2276 -0.693 0.8584,4-1|H -2.7109 1.0731 0.2249,1-1',
  '2-ketoethylurea|C3H6N2O2|19690458|3d|13|12|O 1.3516 -1.3313 -0.2108|O -2.9697 -0.3005 0.2712|N 0.3819 0.7828 -0.2266|N 2.5445 0.4992 0.4939|C -0.9124 0.4008 -0.7427,2-1|C 1.4117 -0.1207 -0.0024,0-2,2-1,3-1|C -1.8076 0.0697 0.4173,1-2,4-1|H -0.8158 -0.4738 -1.3911,4-1|H -1.323 1.2532 -1.2889,4-1|H 0.5376 1.7596 0.0031,2-1|H -1.3847 0.189 1.4298,6-1|H 2.5756 1.4995 0.6593,3-1|H 3.3823 -0.0313 0.7081,3-1',
  '2-ketomalonaldehyde|C3H2O3|10339|3d|8|7|O 1.0E-4 1.8799 0|O 1.4044 -1.242 0|O -1.4043 -1.2421 0|C 0 0.657 1.0E-4,0-2|C 1.3331 -0.0264 -1.0E-4,1-2,3-1|C -1.3333 -0.0264 -1.0E-4,2-2,3-1|H 2.2036 0.6484 -4.0E-4,4-1|H -2.2039 0.6483 -2.0E-4,5-1',
  '2-ketomalonaldoxime|C3H4N2O3|6399789|3d|12|11|O 0.3306 -1.9136 -0.0099|O -3.2592 0.7939 0.0779|O 3.0249 1.1696 -0.0283|N -1.8672 0.7753 -0.0352,1-1|N 2.2117 0.0707 0.2578,2-1|C -0.0138 -0.7425 -0.0605,0-2|C -1.4724 -0.4464 0.033,3-2,5-1|C 1.0454 0.293 -0.2348,4-2,5-1|H -2.1359 -1.3186 0.1591,6-1|H 0.755 1.1975 -0.7942,7-1|H -3.4477 1.7455 0.0149,1-1|H 3.8655 0.9024 0.3804,2-1',
  '2-ketomalonamide|C3H4N2O3|20216719|3d|12|11|O -3.0E-4 -1.7453 0.0018|O 2.1392 -0.0274 0.8256|O -2.1402 -0.0292 -0.8246|N 1.4609 0.9888 -1.1534|N -1.4594 0.9923 1.1511|C -2.0E-4 -0.5226 0,0-2|C 1.327 0.1714 -0.0628,1-2,3-1,5-1|C -1.3269 0.1721 0.0623,2-2,4-1,5-1|H 0.7264 1.0966 -1.8458,3-1|H 2.3119 1.5193 -1.3073,3-1|H -0.7241 1.1016 1.8423,4-1|H -2.3102 1.5234 1.3047,4-1',
  '2-ketomalonyl dichloride|C3Cl2O3|19873349|3d|8|7|Cl -1.603 1.12 1.3319|Cl 1.6017 1.1305 -1.3237|O 3.0E-4 -1.7858 -0.0060|O -2.0466 -0.0793 -1.0099|O 2.0473 -0.0864 1.0087|C 2.0E-4 -0.5634 -0.0017,2-2|C -1.3255 0.1323 -0.0461,0-1,3-2,5-1|C 1.3256 0.1321 0.0468,1-1,4-2,5-1',
  '2-ketoperacetic acid ethyl ester|C4H6O4|18324539|3d|14|13|O -1.1975 -0.2812 -0.2078|O 0.0841 0.4102 -0.14,0-1|O 0.9046 -1.7511 0.0651|O 2.5172 1.3053 0.0137|C -2.1724 0.6994 0.1188,0-1|C -3.5456 0.0638 0.0726,4-1|C 1.0254 -0.5426 0,1-1,2-2|C 2.3843 0.0962 0.0777,3-2,6-1|H -1.9728 1.0895 1.1227,4-1|H -2.1151 1.5223 -0.6017,4-1|H -3.7483 -0.3447 -0.923,5-1|H -3.6078 -0.7716 0.7778,5-1|H -4.3222 0.793 0.3197,5-1|H 3.2188 -0.6132 0.1939,7-1',
  '2-ketoperacetic acid methyl ester|C3H4O4|19380858|3d|11|10|O -1.7123 -0.2362 -0.1702|O -0.4157 0.4282 -0.1221,0-1|O 0.363 -1.7501 0.0661|O 2.0377 1.2724 -0.0064|C -2.6613 0.7636 0.1737,0-1|C 0.5077 -0.5441 0.0011,1-1,2-2|C 1.8808 0.0662 0.0578,3-2,5-1|H -3.6591 0.3184 0.1529,4-1|H -2.6222 1.5829 -0.55,4-1|H -2.461 1.1404 1.1809,4-1|H 2.7022 -0.6606 0.1584,6-1',
  '2-ketoperacetic acid|C2H2O4|19935886|3d|8|7|O 0.5923 -0.8403 0|O 2.0397 -0.7081 0,0-1|O 0.68 1.4783 0|O -2.0023 -0.7015 0|C 0.0966 0.4109 0,0-1,2-2|C -1.4063 0.3608 0,3-2,4-1|H -1.898 1.3464 9.0E-4,5-1|H 2.1551 -0.8676 0.9525,1-1',
  '2-ketoperoxypropionic acid aminomethyl ester|C4H7NO4|19096818|3d|16|15|O -1.5575 -0.3642 0.1079|O -0.2975 0.3342 0.3323,0-1|O 2.8132 -0.3501 0.7916|O 0.6 -1.5832 -0.6248|N -3.8902 0.0817 -0.0522|C -2.5646 0.6437 0.1585,0-1,4-1|C 2.0005 0.2017 0.0652,2-2|C 2.2226 1.5068 -0.6378,6-1|C 0.6734 -0.4705 -0.1407,1-1,3-2,6-1|H -2.3576 1.3936 -0.6126,5-1|H -2.5307 1.1281 1.1399,5-1|H 1.5948 2.2817 -0.1918,7-1|H 3.272 1.7981 -0.539,7-1|H 1.9919 1.3974 -1.7005,7-1|H -3.9299 -0.3466 -0.976,4-1|H -4.5795 0.8322 -0.056,4-1',
  '2-ketoperoxypropionic acid|C3H4O4|22251328|3d|11|10|O 1.0547 0.7206 -0.4134|O -1.772 -0.7835 -0.7271|O 0.7143 -1.3022 0.6763|O 2.4535 0.3924 -0.1947,0-1|C -1.1214 0.0061 -0.0589,1-2|C -1.6694 1.2455 0.5811,4-1|C 0.3404 -0.2789 0.1367,0-1,2-2,4-1|H -1.2784 2.1307 0.0741,5-1|H -1.3987 1.2647 1.6399,5-1|H -2.7602 1.2429 0.5022,5-1|H 2.6153 0.0423 -1.0876,3-1',
  '2-ketopropanehydroxamic acid|C3H5NO3|21818334|3d|12|11|O 1.801 -0.7326 0.7502|O -2.5297 0.3894 0.21|O -0.592 -1.3498 -0.6805|N -1.1625 0.6613 0.351,1-1|C 1.1361 0.0349 0.0693,0-2|C -0.3161 -0.2913 -0.137,2-2,3-1,4-1|C 1.6633 1.2881 -0.563,4-1|H 1.3155 2.162 -0.0077,6-1|H 2.7567 1.2677 -0.5499,6-1|H 1.3336 1.3449 -1.6037,6-1|H -0.9076 1.5588 0.7465,3-1|H -2.7328 0.0619 1.1026,1-1',
  '2-ketopropionaldehyde|C3H4O2|880|3d|9|8|O -0.4619 1.3215 1.0E-4|O 1.8689 -0.0412 5.0E-4|C -1.7332 -0.7303 5.0E-4|C -0.4876 0.1006 -7.0E-4,0-2,2-1|C 0.8137 -0.6506 -4.0E-4,1-2,3-1|H -1.7575 -1.3608 -0.8919,2-1|H -1.7647 -1.3471 0.9021,2-1|H -2.6085 -0.0749 -0.0085,2-1|H 0.726 -1.7483 -1.0E-4,4-1',
  '2-ketopropionaldoxime|C3H5NO2|6399213|3d|11|10|O -1.242 -1.2676 0.0507|O 2.5613 0.2848 0.042|N 1.3472 -0.3498 -0.2298,1-1|C -2.0476 1.0051 -0.1073|C -1.0145 -0.0682 0.0364,0-2,3-1|C 0.3955 0.3955 0.2079,2-2,4-1|H -2.1109 1.5833 0.8178,3-1|H -1.7887 1.6576 -0.9451,3-1|H -3.0209 0.549 -0.3086,3-1|H 0.5297 1.3658 0.7147,5-1|H 3.2002 -0.3508 -0.3226,1-1',
  '2-ketopropionamidine|C3H6N2O|13487164|3d|12|11|O -1.2167 -1.2198 -0.1366|N 1.4178 0.1777 -1.1566|N 1.2823 -0.044 1.2095|C -0.7337 -0.1043 -0.0213,0-2|C 0.7598 0.018 0.0289,1-1,2-2,3-1|C -1.5095 1.1724 0.0761,3-1|H -1.2959 1.664 1.0284,5-1|H -1.2468 1.8296 -0.7565,5-1|H -2.5795 0.9522 0.0262,5-1|H 2.4278 0.2653 -1.1887,1-1|H 0.9236 0.2157 -2.0419,1-1|H 2.3006 0.0489 1.1261,2-1',
  '2-ketopropionic acid chloro ester|C3H3ClO3|20310801|3d|10|9|Cl -2.6975 -0.4064 0.2054|O -1.0511 -0.6641 0.3711,0-1|O 1.828 0.7104 0.7618|O -0.6036 1.3668 -0.672|C 1.1551 -0.0364 0.0676,2-2|C 1.6586 -1.2868 -0.5876,4-1|C -0.2894 0.3164 -0.1464,1-1,3-2,4-1|H 1.4013 -1.2762 -1.6497,5-1|H 2.7474 -1.3316 -0.4953,5-1|H 1.224 -2.1632 -0.1014,5-1',
  '2-ketopropionic acid methyl ester|C4H6O3|11748|3d|13|12|O 1.0903 -0.6651 0.3369|O -1.7852 0.711 0.7796|O 0.6378 1.3743 -0.6743|C -1.1233 -0.0298 0.0684,1-2|C -1.6393 -1.2706 -0.595,3-1|C 0.3198 0.3206 -0.1583,0-1,2-2,3-1|C 2.4999 -0.4404 0.2426,0-1|H -1.3969 -1.2474 -1.6605,4-1|H -1.1999 -2.154 -0.1259,4-1|H -2.7267 -1.3142 -0.4878,4-1|H 3.012 -1.3041 0.6749,6-1|H 2.7801 0.4535 0.8083,6-1|H 2.7989 -0.3432 -0.8055,6-1',
  '2-ketopropionic acid methylol ester|C4H6O4|18356686|3d|14|13|O -0.6901 -0.7475 0.1521|O -2.7722 0.2821 0.6343|O 1.9893 0.889 0.8601|O -0.2078 1.2035 -1.0097|C 1.4944 0.0275 0.149,2-2|C 0.0871 0.2386 -0.3318,0-1,3-2,4-1|C -2.0837 -0.6606 -0.1735,0-1,1-1|C 2.1829 -1.2325 -0.2806,4-1|H -2.2155 -0.3914 -1.2274,6-1|H -2.5304 -1.6494 -0.0277,6-1|H 2.1122 -1.3401 -1.3659,7-1|H 1.7284 -2.0931 0.2157,7-1|H 3.24 -1.1803 -0.0055,7-1|H -3.0286 -0.1752 1.4531,1-1',
  '2-ketopropionohydrazide|C3H6N2O2|125042|3d|13|12|O -1.8069 0.6971 0.7713|O 0.5538 1.3841 -0.6761|N 1.1809 -0.6378 0.3303|N 2.5368 -0.4081 0.2216,2-1|C -1.1339 -0.0465 0.0726,0-2|C 0.309 0.3117 -0.1447,1-2,2-1,4-1|C -1.6397 -1.3005 -0.575,4-1|H -1.3143 -1.3363 -1.618,6-1|H -2.7332 -1.3011 -0.5568,6-1|H -1.2729 -2.1757 -0.034,6-1|H 0.8736 -1.4951 0.7784,2-1|H 2.9229 -0.465 1.1631,3-1|H 2.9299 -1.1959 -0.2916,3-1',
  '2-ketopropionyl chloride|C3H3ClO2|521791|3d|9|8|Cl -1.5931 1.1829 0.5395|O 1.3275 -0.8781 0.7361|O -1.1693 -1.1955 -0.5907|C 1.4191 1.1016 -0.6454|C 0.752 -0.0446 0.0526,1-2,3-1|C -0.7363 -0.1663 -0.0922,0-1,2-2,4-1|H 1.2672 2.0245 -0.0813,3-1|H 1.0189 1.2057 -1.6573,3-1|H 2.4916 0.9016 -0.722,3-1',
  '2-ketosuccinaldehyde|C4H4O3|19784777|3d|11|10|O -0.268 -1.2081 0.0025|O 2.4244 -0.6823 0.0011|O -2.758 -0.2014 -0.0051|C 0.6993 1.0278 0.0076|C -0.4048 0.0050 0.0040,0-2,3-1|C 2.1107 0.5027 -0.0097,1-2,3-1|C -1.8037 0.5562 -3.0E-4,2-2,4-1|H 0.5948 1.6447 0.9061,3-1|H 0.5821 1.6614 -0.8778,3-1|H 2.8927 1.2817 -0.0282,5-1|H -1.8794 1.6548 0.0020,6-1',
  '2-ketosuccinamide|C4H6N2O3|559381|3d|15|14|O 0.3971 -1.1221 -1.1277|O -2.1005 -1.1205 0.4698|O 2.4673 -0.7576 0.8044|N -2.9973 0.9285 -0.0578|N 2.3719 1.3461 -0.1802|C -0.5962 0.7296 0.0986|C 0.5165 -0.1794 -0.3587,0-2,5-1|C -1.9525 0.0658 0.1866,1-2,3-1,5-1|C 1.8936 0.1096 0.1651,2-2,4-1,6-1|H -0.3628 1.1021 1.1025,5-1|H -0.6325 1.5827 -0.5874,5-1|H -3.9585 0.6055 -0.0228,3-1|H -2.8552 1.9093 -0.2766,3-1|H 1.8329 2.003 -0.7353,4-1|H 3.297 1.6471 0.1079,4-1',
  '2-ketovinyl(methyl)carbamic acid|C4H5NO3|23070202|3d|13|12|O 2.4575 0.8062 -2.0E-4|O 1.9335 -1.3842 -2.0E-4|O -3.1669 6.0E-4 0|N 0.2239 0.2134 4.0E-4|C -0.1645 1.6248 -2.0E-4,3-1|C 1.5549 -0.2155 3.0E-4,0-1,1-2,3-1|C -0.7984 -0.7092 -1.0E-4,3-1|C -2.04 -0.336 -1.0E-4,2-2,6-2|H -0.7482 1.8487 0.8993,4-1|H -0.7466 1.8484 -0.9008,4-1|H 0.7065 2.285 5.0E-4,4-1|H -0.5351 -1.7601 -1.0E-4,6-1|H 3.3812 0.4758 -5.0E-4,0-1',
  '2-methoxy-1,1-dimethyl-hydrazine|C3H10N2O|22590192|3d|16|15|O 1.3968 0.1778 0.4597|N -0.9862 0.0079 0.3376|N 0.2669 -0.5153 -0.1509,0-1,1-1|C -1.1785 1.3452 -0.2266,1-1|C -2.0541 -0.8845 -0.1164,1-1|C 2.5552 -0.131 -0.3034,0-1|H -0.4091 2.0391 0.1312,3-1|H -2.1402 1.7596 0.0974,3-1|H -1.1589 1.3464 -1.3234,3-1|H -1.9275 -1.8872 0.3086,4-1|H -2.091 -0.977 -1.2089,4-1|H -3.0283 -0.5204 0.2296,4-1|H 0.3949 -1.4439 0.2534,2-1|H 3.4064 0.3952 0.1374,5-1|H 2.4365 0.2072 -1.338,5-1|H 2.7607 -1.206 -0.2764,5-1',
  '2-methoxy-2-ureido-acetic acid|C4H8N2O4|325890|3d|18|17|O -1.09 -1.5507 -0.2156|O -1.0451 1.9938 -0.114|O -2.8241 0.6016 0.0702|O 2.0842 0.2351 1.2806|N 0.6022 0.0292 -0.4985|N 2.798 0.5918 -0.8728|C -0.5767 -0.3202 0.2708,0-1,4-1|C -1.6113 0.7689 0.0457,1-1,2-2,6-1|C 1.8416 0.279 0.0758,3-2,4-1,5-1|C -0.1787 -2.6283 -0.0423,0-1|H -0.3599 -0.3812 1.3428,6-1|H 0.513 0.0982 -1.5076,4-1|H -0.7013 -3.5561 -0.2917,9-1|H 0.1588 -2.6919 0.997,9-1|H 0.6774 -2.534 -0.7165,9-1|H 2.5771 0.622 -1.8625,5-1|H 3.7543 0.8002 -0.6058,5-1|H -1.7201 2.6969 -0.2247,1-1',
  '2-methoxy-N\'-methyl-acetohydrazide|C4H10N2O2|345054|3d|18|17|O -2.3261 0.2425 0.1434|O 0.0648 1.4787 0.1043|N 1.1866 -0.5057 -0.3633|N 2.4322 0.0994 -0.3853,2-1|C -1.198 -0.5612 -0.1294,0-1|C 0.0675 0.2692 -0.1101,1-2,2-1,4-1|C 3.3062 -0.5085 0.6088,3-1|C -3.5331 -0.5143 0.1317,0-1|H -1.1084 -1.3482 0.6287,4-1|H -1.2969 -1.0195 -1.1203,4-1|H 1.1292 -1.5015 -0.5546,2-1|H 2.82 -0.0562 -1.3152,3-1|H 3.4458 -1.5787 0.4219,6-1|H 2.9073 -0.3738 1.6198,6-1|H 4.289 -0.0286 0.5738,6-1|H -3.6931 -0.9627 -0.8535,7-1|H -4.3644 0.1618 0.3483,7-1|H -3.5037 -1.292 0.901,7-1',
  '2-methoxy-N-methyl-acetamide|C4H9NO2|14872190|3d|16|15|O -1.8632 0.3233 -0.0047|O 0.6069 1.3934 0.0020|N 1.6196 -0.7007 -1.0E-4|C -0.778 -0.5795 0.0061,0-1|C 0.5389 0.1672 0.0028,1-2,2-1,3-1|C 2.9927 -0.2506 -0.0042,2-1|C -3.117 -0.3531 -0.0019,0-1|H -0.8166 -1.2196 -0.8831,3-1|H -0.8203 -1.2035 0.9065,3-1|H 1.4523 -1.7025 -0.0178,2-1|H 3.5408 -0.8168 0.7526,5-1|H 3.0605 0.8187 0.2091,5-1|H 3.4163 -0.4584 -0.9898,5-1|H -3.22 -0.963 0.9007,6-1|H -3.2155 -0.9786 -0.8943,6-1|H -3.912 0.3973 -0.0104,6-1',
  '2-methoxyacetaldehyde|C3H6O2|91563|3d|11|10|O 0.8663 -0.4198 -0.0014|O -1.8424 -0.6744 0.0010|C 0.0947 0.7738 9.0E-4,0-1|C 2.2597 -0.1403 6.0E-4,0-1|C -1.3783 0.4608 -0.0012,1-2,2-1|H 0.3141 1.3656 -0.8939,2-1|H 0.3126 1.3617 0.8986,2-1|H 2.539 0.423 -0.895,3-1|H 2.8015 -1.09 -0.0012,3-1|H 2.5372 0.4187 0.8995,3-1|H -2.0446 1.3404 -0.0033,4-1',
  '2-methoxyacetamide|C3H7NO2|140060|3d|13|12|O 1.3321 0.3723 -0.0015|O -1.1955 1.2638 4.0E-4|N -2.064 -0.8673 -0.0015|C 0.3239 -0.6161 0.0022,0-1|C -1.0333 0.0471 7.0E-4,1-2,2-1,3-1|C 2.6368 -0.1999 -3.0E-4,0-1|H 0.409 -1.2446 -0.8917,3-1|H 0.4096 -1.2386 0.9002,3-1|H 2.7867 -0.8104 -0.8959,5-1|H 2.7876 -0.8044 0.8992,5-1|H 3.3681 0.6126 -0.0033,5-1|H -3.0318 -0.5627 -0.0030,2-1|H -1.9008 -1.8692 -0.0014,2-1',
  '2-methoxyacetamidine|C3H8N2O|4361833|3d|14|13|O -1.258 -0.0024 -0.4404|N 1.6239 1.1857 -0.1436|N 1.5977 -1.1667 -0.1512|C -0.3732 -0.0064 0.6632,0-1|C 1.0296 -0.0255 0.0978,1-1,2-2,3-1|C -2.6199 0.0154 -0.0258,0-1|H -0.538 -0.8933 1.2849,3-1|H -0.5154 0.8944 1.2704,3-1|H -3.251 0.018 -0.9185,5-1|H -2.8305 0.9184 0.5553,5-1|H -2.851 -0.8763 0.5647,5-1|H 2.5602 1.2398 -0.5299,1-1|H 1.152 2.063 0.0483,1-1|H 0.9726 -1.9421 0.0923,2-1',
  '2-methoxyacetic acid amino ester|C3H7NO3|22564119|3d|14|13|O 1.8227 -0.3516 4.0E-4|O -1.5644 0.8015 3.0E-4|O -0.693 -1.3464 -1.0E-4|N -2.8683 0.1542 4.0E-4,1-1|C 0.7662 0.5876 -8.0E-4,0-1|C -0.5598 -0.1298 -6.0E-4,1-1,2-2,4-1|C 3.0967 0.2845 3.0E-4,0-1|H 0.8254 1.2075 -0.9019,4-1|H 0.8249 1.209 0.8994,4-1|H 3.8677 -0.4906 0.0012,6-1|H 3.2168 0.8996 0.8973,6-1|H 3.2174 0.8981 -0.8976,6-1|H -2.8115 -0.4417 0.8251,3-1|H -2.8114 -0.4425 -0.8236,3-1',
  '2-methoxyacetic acid carbamoyl ester|C4H7NO4|21202702|3d|16|15|O 2.6032 0.2601 0.0099|O -0.84 -0.656 -0.0044|O 0.1918 1.4258 -0.0051|O -2.3795 1.0743 0.0051|N -3.0341 -1.1231 0.0058|C 1.4925 -0.6142 -0.0123,0-1|C 0.2253 0.203 -0.0074,1-1,2-2,5-1|C 3.8367 -0.4511 0.0066,0-1|C -2.0959 -0.1188 0.0019,1-1,3-2,4-1|H 1.5041 -1.25 0.8793,5-1|H 1.5153 -1.2207 -0.9239,5-1|H 4.6528 0.276 0.0241,7-1|H 3.9261 -1.0567 -0.9004,7-1|H 3.9139 -1.0863 0.8943,7-1|H -4.0276 -0.9179 0.0111,4-1|H -2.7618 -2.1003 0.0034,4-1',
  '2-methoxyacetic acid formamido ester|C4H7NO4|20136560|3d|16|15|O -2.7768 -0.085 0.013|O 0.7843 0.2439 -0.0049|O -0.5587 -1.6368 -0.0022|O 3.3643 1.1594 0.0023|N 1.8828 -0.6327 0.0033,1-1|C -1.5314 0.583 -0.0162,0-1|C -0.4086 -0.4224 -0.0073,1-1,2-2,5-1|C -3.8683 0.8296 0.0057,0-1|C 3.1123 -0.039 0.0062,3-2,4-1|H -1.4347 1.2196 0.8699,5-1|H -1.4542 1.1809 -0.9308,5-1|H -4.798 0.2551 0.0292,7-1|H -3.8532 1.4352 -0.9055,7-1|H -3.8324 1.4745 0.889,7-1|H 1.7055 -1.6311 0.0067,4-1|H 3.9126 -0.7969 0.0127,8-1',
  '2-methoxyacetic acid methyl ester|C4H8O3|80507|3d|15|14|O 1.8192 -0.3386 0.0085|O -1.5726 0.7565 6.0E-4|O -0.6619 -1.3646 -0.0043|C 0.7607 0.5983 -0.0113,0-1|C -0.5483 -0.1464 -0.0049,1-1,2-2,3-1|C 3.0918 0.3003 0.0036,0-1|C -2.8889 0.1944 0.0078,1-1|H 0.8095 1.2316 0.8808,3-1|H 0.8163 1.2032 -0.9226,3-1|H 3.2145 0.9004 -0.9032,5-1|H 3.8646 -0.4729 0.0194,5-1|H 3.2069 0.9294 0.8915,5-1|H -3.0482 -0.4081 -0.8915,6-1|H -3.6096 1.0164 0.0118,6-1|H -3.0384 -0.4081 0.9089,6-1',
  '2-methoxyacetic acid|C3H6O3|12251|3d|12|11|O -1.3357 -0.3878 -0.0091|O 2.01 0.8923 -0.0081|O 1.2451 -1.253 0.0029|C -0.3197 0.6057 0.0124,0-1|C 1.0334 -0.0496 0.0026,1-1,2-2,3-1|C -2.6331 0.1924 -7.0E-4,0-1|H -0.4081 1.2382 -0.8773,3-1|H -0.4107 1.2045 0.9248,3-1|H -2.7828 0.7837 0.9079,5-1|H -3.3711 -0.614 -0.0177,5-1|H -2.7791 0.8183 -0.8863,5-1|H 2.9053 0.4914 -0.0152,1-1',
  '2-methoxyacetimidic acid methyl ester|C4H9NO2|15937952|3d|16|15|O 1.7585 0.224 -0.0059|O -1.8916 0.015 -9.0E-4|N -0.4766 1.7905 -0.0037|C 0.52 -0.4578 0.0113,0-1|C -0.6358 0.5083 0.0072,1-1,2-2,3-1|C 2.8596 -0.6789 -0.0023,0-1|C -2.1341 -1.4011 -0.0057,1-1|H 0.4598 -1.0699 0.9172,3-1|H 0.4496 -1.0918 -0.8787,3-1|H 3.7832 -0.0941 -0.0157,5-1|H 2.8353 -1.3156 -0.8919,5-1|H 2.8474 -1.2935 0.903,5-1|H -1.7155 -1.8647 0.8916,6-1|H -1.7303 -1.8544 -0.9149,6-1|H -3.2171 -1.5528 0.0024,6-1|H -1.4002 2.2372 -0.011,2-1',
  '2-methoxyacetohydrazide|C3H8N2O2|2759532|3d|15|14|O 1.853 0.3367 -0.0030|O -0.6256 1.3352 0.0016|N -1.6653 -0.6994 -7.0E-4|N -2.9424 -0.1761 -0.0018,2-1|C 0.7976 -0.6037 0.0036,0-1|C -0.5451 0.1055 0.0010,1-2,2-1,4-1|C 3.1277 -0.2981 -7.0E-4,0-1|H 0.8539 -1.2284 0.9022,4-1|H 0.8523 -1.2389 -0.8877,4-1|H -1.5792 -1.7114 -7.0E-4,2-1|H 3.2496 -0.9071 0.9002,6-1|H 3.898 0.4777 -0.0060,6-1|H 3.2476 -0.9175 -0.8948,6-1|H -3.4187 -0.5606 -0.8166,3-1|H -3.4205 -0.5614 0.8115,3-1',
  '2-methoxyacetonitrile|C3H5NO|74442|3d|10|9|O 1.0493 -0.4689 0|N -2.337 -0.2606 0|C 0.1344 0.6187 0,0-1|C 2.3968 -0.0171 0,0-1|C -1.2436 0.1279 0,1-3,2-1|H 0.3042 1.2374 -0.8886,2-1|H 0.3043 1.2375 0.8886,2-1|H 2.6037 0.574 -0.8973,3-1|H 3.0529 -0.8918 0,3-1|H 2.6037 0.574 0.8974,3-1',
  '2-methoxyacetyl chloride|C3H5ClO2|96623|3d|11|10|Cl -2.36 0.9276 0.0195|O 1.4056 -0.3316 0.0192|O -1.04 -1.3739 -0.0014|C 0.3258 0.5913 -0.0294,1-1|C 2.6614 0.3336 0.0053,1-1|C -0.9927 -0.147 -0.0132,0-1,2-2,3-1|H 0.3853 1.1787 -0.9521,3-1|H 0.3706 1.2509 0.8442,3-1|H 2.7775 0.9144 -0.9149,4-1|H 3.4512 -0.4214 0.0434,4-1|H 2.7595 0.9861 0.8782,4-1',
  '2-methoxyacrolein|C4H6O2|11389356|3d|12|11|O -0.7856 -0.6522 0.52|O 1.936 -0.8049 -0.0467|C -0.0722 0.4514 0.1149,0-1|C -1.8369 -0.9359 -0.3851,0-1|C 1.3692 0.2751 -0.1637,1-2,2-1|C -0.6105 1.6665 -0.0394,2-2|H -2.2373 -1.9235 -0.1354,3-1|H -1.4821 -0.974 -1.4217,3-1|H -2.6563 -0.2162 -0.2868,3-1|H 1.9141 1.178 -0.4871,4-1|H -1.6591 1.8515 0.1678,5-1|H -0.0196 2.5176 -0.3626,5-1',
  '2-methoxyacrylamide|C4H7NO2|22641182|3d|14|13|O 1.3823 0.2171 -0.5367|O -2.0715 -0.3324 0.3167|N -0.9142 1.583 -0.1955|C 0.2608 -0.5067 -0.1877,0-1|C -1.0238 0.2266 0.0069,1-2,2-1,3-1|C 2.0802 0.6479 0.6156,0-1|C 0.2861 -1.8355 -0.0194,3-2|H 2.9189 1.2716 0.2917,5-1|H 2.4907 -0.2053 1.1672,5-1|H 1.4504 1.2504 1.2791,5-1|H 1.2099 -2.3885 -0.1576,6-1|H -0.5941 -2.4065 0.255,6-1|H -0.045 2.0303 -0.4686,2-1|H -1.7203 2.1901 -0.09,2-1',
  '2-methoxyacrylic acid|C4H6O3|11007830|3d|13|12|O 1.2493 0.5293 0.4551|O -1.1439 1.4958 0.0848|O -2.0695 -0.547 -0.2792|C 0.2635 -0.3988 0.1808,0-1|C 2.2678 0.4814 -0.5241,0-1|C -1.0962 0.1498 -0.0294,1-1,2-2,3-1|C 0.5289 -1.7105 0.112,3-2|H 2.9151 -0.3916 -0.3902,4-1|H 2.8935 1.3711 -0.4004,4-1|H 1.86 0.5043 -1.5417,4-1|H 1.5249 -2.1021 0.2878,6-1|H -0.2485 -2.4356 -0.1052,6-1|H -2.0496 1.8453 -0.0567,1-1',
  '2-methoxyacrylonitrile|C4H5NO|13244249|3d|11|10|O 1.2704 0.2024 -0.4937|N -2.1194 0.6847 0.0094|C 1.4983 1.2973 0.3717,0-1|C 0.1638 -0.5178 -0.0907,0-1|C 0.2813 -1.8089 0.2381,3-2|C -1.0945 0.1424 -0.0348,1-3,3-1|H 2.4804 1.7169 0.1319,2-1|H 1.5176 0.9889 1.4237,2-1|H 0.758 2.0899 0.2191,2-1|H 1.2442 -2.3076 0.1937,4-1|H -0.5719 -2.3986 0.5583,4-1',
  '2-methoxyallyloxyphosphine|C4H9O2P|20793657|3d|16|15|P 3.1033 -0.3374 0.0683|O -1.2536 -0.6492 -0.5599|O 1.5687 -0.1177 -0.407,0-1|C 0.666 0.3406 0.5906,2-1|C -0.6965 0.4897 -0.0101,1-1,3-1|C -1.3644 1.6481 -0.0488,4-2|C -2.0236 -1.3741 0.3668,1-1|H 0.6162 -0.3791 1.4182,3-1|H 1.0125 1.3011 0.9957,3-1|H -2.3478 1.7112 -0.503,5-1|H -0.9452 2.5567 0.3695,5-1|H -2.4341 -2.2533 -0.139,6-1|H -2.8642 -0.7794 0.7411,6-1|H -1.4133 -1.7248 1.206,6-1|H 2.9206 -1.5415 0.7892,0-1|H 3.5835 -0.9747 -1.1001,0-1',
  '2-methoxyethane-1,1-diol|C3H8O3|20698416|3d|14|13|O -1.3666 0.3138 -0.261|O 2.0534 -0.8867 0.0857|O 1.221 1.2956 0.2096|C -0.3053 -0.5327 0.1595,0-1|C 1.0281 0.0014 -0.3415,1-1,2-1,3-1|C -2.6305 -0.1915 0.1477,0-1|H -0.2985 -0.5788 1.2559,3-1|H -0.4615 -1.5508 -0.2176,3-1|H 1.021 0.0746 -1.4349,4-1|H -3.4048 0.5 -0.1953,5-1|H -2.6821 -0.26 1.2387,5-1|H -2.8151 -1.1722 -0.3012,5-1|H 2.8052 -0.7648 -0.5186,1-1|H 1.8452 1.7633 -0.3708,2-1',
  '2-methoxyethanehydroxamic acid|C3H7NO3|21391665|3d|14|13|O 1.8451 -0.3438 0.0052|O -0.6465 -1.3239 -0.0030|O -2.9217 0.1534 0.0092|N -1.6446 0.7249 -0.0015,2-1|C 0.7951 0.6015 -0.0077,0-1|C -0.551 -0.0963 -0.0070,1-2,3-1,4-1|C 3.1235 0.2841 0.0049,0-1|H 0.8523 1.2398 0.8813,4-1|H 0.859 1.2234 -0.9079,4-1|H 3.8894 -0.4959 0.015,6-1|H 3.244 0.9056 0.8974,6-1|H 3.2515 0.8897 -0.8976,6-1|H -1.6041 1.7362 0.0671,3-1|H -3.3815 0.7625 0.6113,2-1',
  '2-methoxyethanol|C3H8O2|8019|3d|13|12|O -1.179 0.4719 0.0089|O 2.367 -0.325 0.0038|C -0.0268 -0.3622 5.0E-4,0-1|C 1.2147 0.5089 -0.0083,1-1,2-1|C -2.3758 -0.2936 -0.0049,0-1|H -0.0266 -1.0092 0.886,2-1|H -0.034 -1.01 -0.8845,2-1|H 1.2418 1.1753 0.8602,3-1|H 1.2433 1.1378 -0.9038,3-1|H -2.4311 -0.9031 -0.9121,4-1|H -3.2252 0.3948 0.0049,4-1|H -2.4335 -0.9318 0.8823,4-1|H 2.3409 -0.8488 0.8226,1-1',
  '2-methoxyethenone|C3H4O2|12576279|3d|9|8|O 1.0449 0.4881 0|O -2.3043 0.1829 0|C 2.3484 -0.0838 0,0-1|C 0.0801 -0.4629 0,0-1|C -1.1691 -0.1243 0,1-2,3-2|H 3.077 0.7323 0,2-1|H 2.5113 -0.687 -0.9,2-1|H 2.5113 -0.6872 0.8999,2-1|H 0.4019 -1.4931 -0.0014,3-1',
  '2-methoxyethoxymethanol|C4H10O3|18720532|3d|17|16|O -1.2089 0.7711 0.1618|O 2.1766 -0.4862 -0.2463|O -2.8973 -0.8906 0.2806|C -0.1861 -0.1039 -0.2984,0-1|C 1.1559 0.3999 0.1968,1-1,3-1|C -2.5026 0.3594 -0.2664,0-1,2-1|C 3.4624 -0.0497 0.1718,1-1|H -0.3558 -1.1216 0.0725,3-1|H -0.1886 -0.1445 -1.3943,3-1|H 1.1542 0.4545 1.2923,4-1|H 1.3391 1.4111 -0.1866,4-1|H -2.5295 0.291 -1.3592,5-1|H -3.2266 1.1218 0.038,5-1|H 4.2043 -0.7657 -0.1919,6-1|H 3.5187 -0.0131 1.2641,6-1|H 3.69 0.9337 -0.2508,6-1|H -3.2823 -0.7117 1.1551,2-1',
  '2-methoxyethoxymethylamine|C4H11NO2|22956620|3d|18|17|O 1.1823 -0.3127 -9.0E-4|O -2.3721 0.4411 0.0126|N 3.5612 -0.3832 0.0066|C 0.0209 0.507 -0.0068,0-1|C -1.21 -0.379 -0.0021,1-1,3-1|C 2.3775 0.4653 -0.0049,0-1,2-1|C -3.5597 -0.3386 -0.0047,1-1|H 0.0145 1.1593 0.8749,3-1|H 0.0153 1.1493 -0.8958,3-1|H -1.1983 -1.0314 0.8794,4-1|H -1.2105 -1.0211 -0.8913,4-1|H 2.4011 1.0961 -0.9001,5-1|H 2.3964 1.113 0.8784,5-1|H -4.4171 0.3396 0.0107,6-1|H -3.6084 -0.9832 0.8783,6-1|H -3.6088 -0.9427 -0.9158,6-1|H 3.5293 -0.988 0.8263,2-1|H 3.534 -1.0035 -0.8015,2-1',
  '2-methoxyethyl(methyl)amine|C4H11NO|300977|3d|17|16|O 1.7652 0.4966 -0.0050|N -1.7734 -0.5108 0.0063|C -0.6238 0.3815 0.02,1-1|C 0.6724 -0.4126 -0.0020,0-1,2-1|C -3.0519 0.2315 -0.0152,1-1|C 3.0115 -0.1861 -0.0042,0-1|H -0.6411 1.0251 0.9083,2-1|H -0.6457 1.0496 -0.85,2-1|H 0.7192 -1.04 -0.9005,3-1|H 0.7373 -1.0584 0.8823,3-1|H -1.753 -1.1098 0.8313,1-1|H -3.1227 0.8551 -0.9116,4-1|H -3.156 0.8589 0.8754,4-1|H -3.8811 -0.4819 -0.034,4-1|H 3.8119 0.5586 -0.0098,5-1|H 3.1084 -0.8094 -0.8984,5-1|H 3.1125 -0.7998 0.8962,5-1',
  '2-methoxyethyl(methylene)amine|C4H9NO|15836775|3d|15|14|O -1.3548 0.3704 -0.2861|N 1.4167 0.3755 0.2541|C -0.7179 -0.7876 0.238,0-1|C 0.7255 -0.8227 -0.2295,1-1,2-1|C -2.7246 0.4264 0.0878,0-1|C 2.6552 0.438 -0.0644,1-2|H -0.7591 -0.7594 1.3333,2-1|H -1.2382 -1.6863 -0.1129,2-1|H 0.7512 -0.8399 -1.3259,3-1|H 1.2113 -1.7286 0.1513,3-1|H -3.2662 -0.438 -0.3084,4-1|H -3.1603 1.335 -0.3363,4-1|H -2.8238 0.4671 1.1768,4-1|H 3.2631 1.2998 0.2517,5-1|H 3.169 -0.3399 -0.6542,5-1',
  '2-methoxyethylamine|C3H9NO|8018|3d|14|13|O 1.1866 0.4695 -0.0080|N -2.4082 -0.3144 -0.0029|C 0.039 -0.3695 -0.0013,0-1|C -1.2051 0.5043 0.0074,1-1,2-1|C 2.3877 -0.2899 0.0048,0-1|H 0.0511 -1.007 -0.8938,2-1|H 0.0585 -1.0099 0.8891,2-1|H -1.2017 1.1475 0.8945,3-1|H -1.1989 1.1733 -0.8609,3-1|H -2.4279 -0.8869 -0.8459,1-1|H -3.2282 0.289 -0.0484,1-1|H 3.2332 0.4033 -0.0039,4-1|H 2.449 -0.9263 -0.8833,4-1|H 2.4464 -0.9002 0.9112,4-1',
  '2-methoxyethylcarbamic acid|C4H9NO3|17872364|3d|17|16|O -2.1092 0.3965 0.2775|O 2.4931 1.2224 0.189|O 2.0665 -0.6464 -1.0197|N 0.6894 -0.0096 0.7482|C -0.2649 -1.0837 0.6851,3-1|C -1.4276 -0.7436 -0.2293,0-1,4-1|C -3.2129 0.752 -0.5441,0-1|C 1.7657 0.1125 -0.1067,1-1,2-2,3-1|H -0.6202 -1.2468 1.7079,4-1|H 0.2365 -1.9926 0.3368,4-1|H -2.1185 -1.5933 -0.2714,5-1|H -1.0661 -0.5323 -1.2428,5-1|H 0.561 0.7057 1.4574,3-1|H -3.6979 1.6295 -0.1081,6-1|H -3.9401 -0.0647 -0.5847,6-1|H -2.8739 1.006 -1.5531,6-1|H 3.2631 1.3244 -0.4101,1-1',
  '2-methoxyethylcyanamide|C4H8N2O|12295223|3d|15|14|O -1.8382 0.115 0.4148|N 0.9534 -0.4314 0.6461|N 2.8874 0.8335 -0.3193|C 0.0364 -1.268 -0.1615,1-1|C -1.1053 -0.4145 -0.6826,0-1,3-1|C -2.9249 0.9187 -0.0235,0-1|C 1.9913 0.2466 0.1261,1-1,2-3|H -0.3492 -2.0592 0.4908,3-1|H 0.5804 -1.735 -0.9892,3-1|H -1.7682 -1.0325 -1.299,4-1|H -0.7202 0.4081 -1.297,4-1|H 0.5595 -0.1721 1.5608,1-1|H -3.451 1.2961 0.8574,5-1|H -3.6246 0.3259 -0.6206,5-1|H -2.5614 1.7717 -0.6047,5-1',
  '2-methoxyethylhydrazine|C3H10N2O|542451|3d|16|15|O 1.7471 0.4976 -0.0062|N -1.7858 -0.5296 0.0014|N -2.9765 0.2585 -0.0076,1-1|C -0.6413 0.3692 0.0138,1-1|C 0.6594 -0.4177 -0.0018,0-1,3-1|C 2.9972 -0.178 3.0E-4,0-1|H -0.6577 1.0083 0.9066,3-1|H -0.6579 1.0447 -0.8521,3-1|H 0.7133 -1.0481 -0.8978,4-1|H 0.7247 -1.0598 0.8852,4-1|H -1.7622 -1.1124 -0.8347,1-1|H 3.7934 0.5712 -0.0063,5-1|H 3.0999 -0.8041 -0.8913,5-1|H 3.0994 -0.7876 0.9034,5-1|H -3.0607 0.7367 -0.9044,2-1|H -3.7819 -0.3631 0.053,2-1',
  '2-methoxyethylidene(methyl)amine|C4H9NO|22960349|3d|15|14|O -1.5901 0.4927 -0.0427|N 1.6343 -0.2616 0.4031|C -0.6962 -0.5959 -0.1605,0-1|C 0.6705 -0.0344 -0.4177,1-2,2-1|C -2.9237 0.0584 0.2043,0-1|C 2.9052 0.3408 0.0134,1-1|H -0.974 -1.2199 -1.0161,2-1|H -0.6924 -1.1946 0.7564,2-1|H 0.7974 0.567 -1.3356,3-1|H -3.5639 0.9412 0.2817,4-1|H -2.9761 -0.4966 1.1459,4-1|H -3.2819 -0.5636 -0.6216,4-1|H 2.9851 1.3533 0.4211,5-1|H 3.0444 0.3786 -1.0728,5-1|H 3.7248 -0.2557 0.4258,5-1',
  '2-methoxyethylideneamine|C3H7NO|17884461|3d|12|11|O -1.0594 -0.4639 -0.0611|N 2.2257 -0.0483 0.4141|C -0.0655 0.5491 -0.1385,0-1|C -2.3437 0.0842 0.2032,0-1|C 1.2429 -0.1211 -0.4178,1-2,2-1|H -0.0115 1.1062 0.8025,2-1|H -0.2869 1.2277 -0.9685,2-1|H -3.0655 -0.7356 0.2487,3-1|H -2.6409 0.7677 -0.598,3-1|H -2.3467 0.6065 1.1649,3-1|H 1.3462 -0.6797 -1.3623,4-1|H 3.0271 -0.5687 0.0403,1-1',
  '2-methoxyethylphosphine|C3H9OP|20482024|3d|14|13|P -2.1262 0.8508 0.1371|O 0.9207 0.3058 -0.3268|C 0.1836 -0.7409 0.2936,1-1|C -1.2484 -0.741 -0.22,0-1,2-1|C 2.2704 0.3252 0.1162,1-1|H 0.6506 -1.7041 0.0565,2-1|H 0.2016 -0.606 1.3823,2-1|H -1.807 -1.5683 0.2289,3-1|H -1.2517 -0.8777 -1.3068,3-1|H -2.2818 0.6599 1.5306,0-1|H -3.4285 0.4163 -0.206,0-1|H 2.787 1.145 -0.3902,4-1|H 2.7719 -0.6134 -0.1385,4-1|H 2.3176 0.4974 1.1958,4-1',
  '2-methoxyethylurea|C4H10N2O2|186068|3d|18|17|O -2.1133 0.4006 0.2791|O 2.0408 -0.6714 -1.0147|N 0.6837 -0.0097 0.7558|N 2.5352 1.2301 0.173|C -0.2713 -1.0827 0.6863,2-1|C -1.4313 -0.7382 -0.23,0-1,4-1|C 1.7704 0.1113 -0.1054,1-2,2-1,3-1|C -3.2143 0.76 -0.5441,0-1|H -0.6299 -1.2481 1.7076,4-1|H 0.2295 -1.9916 0.3375,4-1|H -2.1229 -1.5872 -0.2769,5-1|H -1.0669 -0.5237 -1.2418,5-1|H 0.5506 0.7053 1.4645,2-1|H -3.6997 1.6363 -0.1063,7-1|H -3.9421 -0.0559 -0.5896,7-1|H -2.8724 1.0174 -1.5513,7-1|H 2.2962 1.8645 0.9276,3-1|H 3.3618 1.4503 -0.3724,3-1',
  '2-methoxyguanidine|C2H7N3O|13301057|3d|13|12|O -1.2752 -0.41 -2.0E-4|N 2.029 0.8347 -1.0E-4|N 1.1877 -1.2905 1.0E-4|N -0.2929 0.5915 2.0E-4,0-1|C 0.8985 0.0546 0,1-1,2-1,3-2|C -2.5472 0.2197 0,0-1|H 1.9674 1.847 2.0E-4,1-1|H 2.9562 0.424 5.0E-4,1-1|H 2.1446 -1.6264 -3.0E-4,2-1|H 0.4489 -1.9854 0,2-1|H -2.6676 0.8344 0.8975,5-1|H -3.3177 -0.5558 0,5-1|H -2.6676 0.8347 -0.8972,5-1',
  '2-methoxymalonaldehyde|C4H6O3|21301831|3d|13|12|O -0.196 1.0231 -0.3347|O -1.7239 -1.2014 -0.5252|O 2.3318 0.0683 -0.4754|C 0.128 -0.0449 0.5231,0-1|C -0.8257 -1.1963 0.3105,1-2,3-1|C 1.5725 -0.4453 0.3401,2-2,3-1|C -1.2867 1.7965 0.1616,0-1|H 0.0388 0.2686 1.5713,3-1|H -0.6787 -2.0618 0.9797,4-1|H 1.9309 -1.2441 1.0126,5-1|H -1.5018 2.5831 -0.5671,6-1|H -1.0143 2.2721 1.1089,6-1|H -2.1884 1.1919 0.2911,6-1',
  '2-methoxymalonamide|C4H8N2O3|78719|3d|17|16|O -0.3193 -1.5186 0.0357|O -0.9853 1.0001 1.4036|O 2.157 -0.8147 0.511|N -1.7103 1.4392 -0.7348|N 1.9541 1.2029 -0.5737|C 0.0111 -0.224 -0.4305,0-1|C -0.9262 0.7915 0.1949,1-2,3-1,5-1|C 1.4744 -6.0E-4 -0.1057,2-2,4-1,5-1|C -1.6555 -1.8757 -0.3006,0-1|H -0.0707 -0.2135 -1.5254,5-1|H -1.852 -1.7202 -1.3662,8-1|H -2.3794 -1.3279 0.3094,8-1|H -1.7808 -2.9407 -0.0838,8-1|H -2.3843 2.1406 -0.4464,3-1|H -1.6532 1.2497 -1.7302,3-1|H 2.9199 1.4739 -0.4217,4-1|H 1.3725 1.8574 -1.0873,4-1',
  '2-methoxymalonohydrazide|C4H10N4O3|21115392|3d|21|20|O 0.2471 -1.9213 -0.0546|O -1.806 -0.6416 1.1972|O 1.7003 -0.0569 1.2947|N -1.9588 0.7848 -0.6314|N 1.4796 1.3604 -0.5339|N -3.2096 1.2457 -0.2753,3-1|N 2.4912 2.1992 -0.1137,4-1|C 0.0271 -0.5579 -0.3686,0-1|C -1.3379 -0.1584 0.168,1-2,3-1,7-1|C 1.157 0.2585 0.2376,2-2,4-1,7-1|C 1.2098 -2.5124 -0.92,0-1|H 0.0169 -0.4362 -1.4601,7-1|H -1.5304 1.1642 -1.4698,3-1|H 0.9983 1.5867 -1.3985,4-1|H 1.3462 -3.5535 -0.6148,10-1|H 2.1756 -2.0038 -0.8475,10-1|H 0.8537 -2.5023 -1.9549,10-1|H -3.137 2.2583 -0.1854,5-1|H -3.8242 1.0773 -1.0707,5-1|H 3.1736 2.2412 -0.8696,6-1|H 2.0907 3.1338 -0.0443,6-1',
  '2-methoxymalononitrile|C4H4N2O|10855383|3d|11|10|O 0.4757 -1.284 -0.3068|N 1.2648 2.0008 -0.1656|N -2.6477 0.0026 -0.1475|C -0.0831 -0.1843 0.3991,0-1|C 1.8368 -1.4925 0.0451,0-1|C 0.6687 1.0366 0.083,1-3,3-1|C -1.5152 -0.0791 0.0927,2-3,3-1|H 0.0049 -0.3874 1.4746,3-1|H 2.4874 -0.7323 -0.3971,4-1|H 2.1417 -2.4599 -0.3654,4-1|H 1.9699 -1.5311 1.1312,4-1',
  '2-methoxyperacetic acid methyl ester|C4H8O4|18949762|3d|16|15|O 2.3115 0.2525 -0.0493|O -1.1487 -0.5819 0.1485|O -2.3264 0.2777 0.1407,1-1|O -0.0852 1.4611 -0.0502|C 1.1872 -0.6 0.0413,0-1|C -0.0621 0.2409 0.0382,1-1,3-2,4-1|C 3.5324 -0.4804 -0.0514,0-1|C -3.4087 -0.5699 -0.2178,2-1|H 1.2269 -1.1676 0.977,4-1|H 1.16 -1.2728 -0.8222,4-1|H 4.3598 0.2305 -0.1231,6-1|H 3.5726 -1.1533 -0.9133,6-1|H 3.6382 -1.0491 0.8774,6-1|H -4.3249 0.0254 -0.2391,7-1|H -3.5206 -1.3685 0.5212,7-1|H -3.2385 -0.9963 -1.2105,7-1',
  '2-methoxyperacetic acid|C3H6O4|16113394|3d|13|12|O 1.7939 -0.3271 0.0070|O -1.5794 0.8251 0.0012|O -0.7026 -1.3131 -0.0046|O -2.8252 0.0757 0.0071,1-1|C 0.7504 0.6268 -0.0103,0-1|C -0.5706 -0.0967 -0.0041,1-1,2-2,4-1|C 3.1333 0.2092 0.0037,0-1|H 0.8176 1.2569 0.8821,4-1|H 0.8225 1.2315 -0.9197,4-1|H 3.8355 -0.6277 0.0181,6-1|H 3.2849 0.8263 0.8934,6-1|H 3.2908 0.8004 -0.9026,6-1|H -2.9885 0.1608 0.9621,3-1',
  '2-methoxyprop-1-en-1-one|C4H6O2|14572168|3d|12|11|O -1.0739 -0.4038 -0.6082|O 2.1912 -0.6026 0.1005|C -0.0611 0.3993 -0.13,0-1|C -0.4429 1.8002 0.1937,2-1|C -1.7346 -1.0666 0.4528,0-1|C 1.1213 -0.1264 -0.0089,1-2,2-2|H -0.6748 1.8956 1.2592,3-1|H 0.3699 2.4942 -0.0443,3-1|H -1.3239 2.1105 -0.3775,3-1|H -2.1871 -0.3519 1.1491,4-1|H -1.0551 -1.7374 0.9906,4-1|H -2.5382 -1.6747 0.0264,4-1',
  '2-methoxyprop-1-ene|C4H8O|8300|3d|13|12|O 0.828 0.0056 -0.613|C -0.4536 -0.0636 -0.1023,0-1|C -1.1431 1.2422 0.13,1-1|C 1.7797 0.0678 0.4306,0-1|C -1.0111 -1.252 0.1548,1-2|H -2.1743 1.1053 0.4721,2-1|H -0.6152 1.8303 0.8867,2-1|H -1.1734 1.8219 -0.7982,2-1|H 2.7759 0.1124 -0.0201,3-1|H 1.739 -0.825 1.0647,3-1|H 1.648 0.9683 1.0401,3-1|H -0.4723 -2.1749 -0.0325,4-1|H -2.0159 -1.3292 0.5559,4-1',
  '2-methoxypropan-1-ol|C4H10O2|14846|3d|16|15|O -0.6678 0.7498 -0.3316|O 2.0887 0.7665 0.1467|C -0.0256 -0.3571 0.2994,0-1|C 1.408 -0.4318 -0.2104,1-1,2-1|C -0.7991 -1.6258 -0.0262,2-1|C -2.0042 0.8984 0.1222,0-1|H -0.0090 -0.1849 1.383,2-1|H 1.9495 -1.2818 0.216,3-1|H 1.4349 -0.5061 -1.3023,3-1|H -0.2361 -2.514 0.2801,4-1|H -1.7591 -1.6659 0.4986,4-1|H -1.0082 -1.7014 -1.099,4-1|H -2.0777 0.8158 1.2114,5-1|H -2.6697 0.1831 -0.3695,5-1|H -2.3421 1.8996 -0.1621,5-1|H 2.092 0.8232 1.1175,1-1',
  '2-methoxypropan-2-ol|C4H10O2|10887827|3d|16|15|O 0.8366 -0.6044 0.4502|O -0.5294 -0.1101 -1.4327|C -0.3673 0.0149 -0.0195,0-1,1-1|C -0.4676 1.4837 0.398,2-1|C -1.5137 -0.7727 0.6158,2-1|C 2.0413 -0.0113 -0.0117,0-1|H -1.4479 1.8998 0.1411,3-1|H -0.2957 1.6047 1.4725,3-1|H 0.2724 2.0982 -0.1264,3-1|H -1.4623 -1.8279 0.3218,4-1|H -2.4891 -0.3953 0.29,4-1|H -1.463 -0.7397 1.7095,4-1|H -0.1049 0.6546 -1.8565,1-1|H 2.8728 -0.6519 0.2956,5-1|H 2.1907 0.9718 0.4424,5-1|H 2.0532 0.0653 -1.1025,5-1',
  '2-methoxypropane-1,2-diol|C4H10O3|21850718|3d|17|16|O -0.699 0.8515 -0.398|O 0.0227 -0.4773 1.4382|O 2.0583 0.8787 0.019|C -0.0254 -0.3448 0.0165,0-1,1-1|C 1.4082 -0.2667 -0.5252,2-1,3-1|C -0.7058 -1.5937 -0.5493,3-1|C -2.059 0.9523 -0.0012,0-1|H 1.9895 -1.1471 -0.2321,4-1|H 1.4128 -0.166 -1.6156,4-1|H -1.6963 -1.7525 -0.1089,5-1|H -0.1244 -2.4947 -0.3237,5-1|H -0.8374 -1.5164 -1.6337,5-1|H -0.7805 -0.9353 1.737,1-1|H -2.4085 1.9581 -0.2514,6-1|H -2.172 0.8116 1.0772,6-1|H -2.6804 0.2389 -0.5488,6-1|H 2.9595 0.8946 -0.3461,2-1',
  '2-methoxypropane-1,3-diol|C4H10O3|11170931|3d|17|16|O -0.5551 -1.2236 -0.2674|O -2.1975 0.9619 0.1953|O 1.9994 1.3449 0.1944|C -0.0018 -0.0034 0.2311,0-1|C -0.8657 1.145 -0.2733,1-1,3-1|C 1.4347 0.1207 -0.2638,2-1,3-1|C 0.1861 -2.3454 0.1837,0-1|H -0.0424 -0.0112 1.328,3-1|H -0.9022 1.1702 -1.3676,4-1|H -0.5099 2.1132 0.0899,4-1|H 1.4794 0.0947 -1.3584,5-1|H 2.0763 -0.6793 0.1149,5-1|H -0.4506 -3.2287 0.0736,6-1|H 0.4619 -2.2619 1.24,6-1|H 1.0681 -2.5096 -0.4418,6-1|H -2.5039 0.0971 -0.1276,1-1|H 2.9063 1.3885 -0.1537,2-1',
  '2-methoxypropane|C4H10O|11721|3d|15|14|O -0.6741 -0.6723 0.2616|C 0.4291 0.0059 -0.3314,0-1|C 0.4366 1.4535 0.1355,1-1|C 1.7169 -0.7151 0.037,1-1|C -1.9085 -0.072 -0.1027,0-1|H 0.3266 -0.0286 -1.4234,1-1|H 1.3676 1.9519 -0.155,2-1|H -0.3814 2.0311 -0.3069,2-1|H 0.3337 1.5203 1.2242,2-1|H 2.5882 -0.2366 -0.4203,3-1|H 1.6774 -1.7586 -0.2933,3-1|H 1.8562 -0.7345 1.1235,3-1|H -2.095 0.8321 0.4838,4-1|H -2.7063 -0.7816 0.1367,4-1|H -1.9579 0.1407 -1.1755,4-1',
  '2-methoxypropionaldehyde|C4H8O2|110788|3d|14|13|O 0.6571 -0.7813 -0.0974|O -1.9803 -0.7087 -0.286|C 0.0618 0.3939 0.4263,0-1|C 0.6195 1.5961 -0.3125,2-1|C -1.4329 0.2467 0.255,1-2,2-1|C 2.0748 -0.7468 0.0146,0-1|H 0.2559 0.4667 1.5028,2-1|H 0.6182 1.4353 -1.3967,3-1|H 1.6467 1.8246 -0.0108,3-1|H 0.0192 2.4892 -0.1075,3-1|H -2.0359 1.0739 0.6685,4-1|H 2.5178 -0.1282 -0.7711,5-1|H 2.4436 -1.7667 -0.131,5-1|H 2.3946 -0.4106 1.0062,5-1',
  '2-methoxypropionamide|C4H9NO2|4227872|3d|16|15|O -1.5005 0.081 -0.1345|O 0.8551 -0.9662 -1.0911|N 1.9171 -0.2614 0.8209|C -0.2797 0.6298 0.3329,0-1|C -0.1149 2.013 -0.2761,3-1|C 0.8642 -0.2873 -0.0672,1-2,2-1,3-1|C -1.7413 -1.2087 0.4152,0-1|H -0.3247 0.7257 1.4249,3-1|H 0.8121 2.4884 0.0593,4-1|H -0.0925 1.9583 -1.3706,4-1|H -0.9595 2.6558 -0.0066,4-1|H -2.7858 -1.4644 0.2127,6-1|H -1.5989 -1.2128 1.5008,6-1|H -1.1241 -1.9783 -0.0544,6-1|H 1.9118 0.3163 1.6553,2-1|H 2.7452 -0.8261 0.6637,2-1',
  '2-methoxypropionamidine|C4H10N2O|15657909|3d|17|16|O -1.4648 -0.0284 0.2276|N 1.2628 0.1549 1.3071|N 1.5732 0.8618 -0.9214|C -0.3378 -0.5405 -0.4597,0-1|C -0.2089 -2.0245 -0.1589,3-1|C 0.9134 0.2043 -0.0176,1-1,2-2,3-1|C -1.7379 1.3724 0.023,0-1|H -0.4841 -0.4055 -1.5383,3-1|H -0.1726 -2.2182 0.9188,4-1|H -1.0825 -2.5643 -0.5402,4-1|H 0.6907 -2.4482 -0.6164,4-1|H -0.9733 1.9879 0.5037,6-1|H -2.7038 1.5952 0.4838,6-1|H -1.7944 1.5924 -1.0468,6-1|H 0.7048 -0.3451 1.9909,1-1|H 2.0846 0.6401 1.6506,1-1|H 2.3795 1.3142 -0.4767,2-1',
  '2-methoxypropionic acid|C4H8O3|92209|3d|15|14|O -1.201 0.71 -0.0078|O 2.085 -0.6881 0.3949|O 1.3827 1.3142 -0.4112|C -0.2703 -0.3133 0.313,0-1|C -0.5825 -1.5202 -0.5544,3-1|C 1.1261 0.2082 0.0468,1-1,2-2,3-1|C -2.54 0.2891 0.2186,0-1|H -0.3384 -0.5494 1.3815,3-1|H -0.7181 -1.2333 -1.6036,4-1|H -1.4941 -2.0334 -0.2313,4-1|H 0.2231 -2.2612 -0.514,4-1|H -3.1677 1.1848 0.2496,6-1|H -2.6473 -0.2303 1.1764,6-1|H -2.904 -0.3299 -0.6064,6-1|H 2.9874 -0.3414 0.2284,1-1',
  '2-methoxypropionitrile|C4H7NO|141829|3d|13|12|O -1.295 0.0171 0.3117|N 1.9802 0.8819 0.1422|C -0.1725 -0.536 -0.3695,0-1|C -0.0033 -1.975 0.0917,2-1|C -1.5388 1.356 -0.0934,0-1|C 1.0293 0.256 -0.0827,1-3,2-1|H -0.3762 -0.5395 -1.4473,2-1|H -0.9104 -2.5529 -0.1165,3-1|H 0.8422 -2.4602 -0.4071,3-1|H 0.1612 -2.0272 1.1745,3-1|H -2.5168 1.6503 0.2994,4-1|H -1.5731 1.4449 -1.1841,4-1|H -0.7989 2.0436 0.3267,4-1',
  '2-methoxypropionohydrazide|C4H10N2O2|16641311|3d|18|17|O -1.8519 0.2326 -0.1751|O 0.6101 0.5721 -1.3292|N 1.5961 -0.1251 0.6558|N 2.849 0.3212 0.2891,2-1|C -0.7629 -0.5224 0.3292,0-1|C -0.9522 -1.9706 -0.0936,4-1|C 0.5385 0.0451 -0.2206,1-2,2-1,4-1|C -2.0267 1.4472 0.5443,0-1|H -0.7583 -0.4844 1.4262,4-1|H -0.9839 -2.0581 -1.1857,5-1|H -0.1384 -2.6034 0.2742,5-1|H -1.9027 -2.3615 0.2849,5-1|H 1.4943 -0.5773 1.5589,2-1|H -2.8668 1.9877 0.0996,7-1|H -1.1365 2.0797 0.4771,7-1|H -2.2663 1.242 1.5923,7-1|H 3.1589 0.9635 1.0172,3-1|H 3.4748 -0.4818 0.3375,3-1',
  '2-methoxypropoxyphosphine|C4H11O2P|20780635|3d|18|17|P 3.1693 0.2756 -0.0959|O -1.1006 0.7167 -0.4549|O 1.5904 0.4051 0.2442,0-1|C -0.6608 -0.4236 0.2813,1-1|C 0.7835 -0.7143 -0.1059,2-1,3-1|C -1.5711 -1.5988 -0.0413,3-1|C -2.2108 1.3394 0.1724,1-1|H -0.6884 -0.2034 1.3565,3-1|H 1.1349 -1.6124 0.4189,4-1|H 0.846 -0.8816 -1.1899,4-1|H -1.6465 -1.7515 -1.1237,5-1|H -1.1996 -2.5215 0.416,5-1|H -2.5881 -1.4356 0.3274,5-1|H -2.4524 2.2443 -0.3927,6-1|H -1.9677 1.6365 1.1975,6-1|H -3.0933 0.6948 0.1619,6-1|H 3.0918 0.4764 -1.4946,0-1|H 3.5443 1.6094 0.1911,0-1',
  '2-methoxypropylamine|C4H11NO|12609719|3d|17|16|O 1.1603 -0.6823 0.2504|N -2.4532 -0.0195 -0.2322|C 0.0248 0.0237 -0.249,0-1|C -1.2439 -0.6677 0.2563,1-1,2-1|C 0.1419 1.4706 0.2132,2-1|C 2.3701 -0.1249 -0.2386,0-1|H 0.032 -0.0174 -1.3464,2-1|H -1.2517 -0.6773 1.3526,3-1|H -1.2365 -1.7185 -0.0567,3-1|H 0.9483 2.0033 -0.3014,4-1|H 0.3459 1.5283 1.2883,4-1|H -0.7727 2.0356 0.0072,4-1|H -3.2686 -0.5479 0.0749,1-1|H -2.4657 -0.0399 -1.2511,1-1|H 3.1592 -0.8693 -0.0942,5-1|H 2.6582 0.7597 0.3365,5-1|H 2.3169 0.102 -1.3084,5-1',
  '2-methoxypropylphosphine|C4H11OP|17930297|3d|17|16|P 2.466 -0.7634 -0.2516|O -0.8244 -0.6267 0.5161|C -0.1147 0.359 -0.2327,1-1|C 1.2892 0.5413 0.3455,0-1,2-1|C -0.9117 1.6539 -0.1459,2-1|C -1.9045 -1.1641 -0.2314,1-1|H -0.0439 0.0627 -1.2882,2-1|H 1.2656 0.5094 1.4402,3-1|H 1.7113 1.5042 0.0385,3-1|H -1.1116 1.9223 0.8975,4-1|H -0.373 2.4809 -0.6202,4-1|H -1.882 1.572 -0.6443,4-1|H 1.9331 -1.8384 0.4985,0-1|H 3.5192 -0.4771 0.649,0-1|H -2.3455 -1.9762 0.3542,5-1|H -1.5572 -1.5844 -1.1805,5-1|H -2.6861 -0.4208 -0.4064,5-1',
  '2-methyl-1,1-dinitro-propane|C4H8N2O4|23423891|3d|18|17|O -1.214 1.9273 -0.9499|O -1.1336 -1.9365 -0.9802|O -1.0283 1.3468 1.1639|O -1.0054 -1.4093 1.1518|N -0.8011 1.1914 -0.043,0-1,2-2|N -0.7618 -1.2132 -0.0468,1-1,3-2|C 1.4177 0.0246 0.288|C 0.0525 0.0033 -0.4203,4-1,5-1,6-1|C 2.2212 1.2779 -0.0888,6-1|C 2.2527 -1.2123 -0.0748,6-1|H 1.2851 0.0281 1.378,6-1|H 0.1558 0.0099 -1.512,7-1|H 2.372 1.341 -1.172,8-1|H 3.2069 1.2655 0.389,8-1|H 1.7148 2.1914 0.2382,8-1|H 2.402 -1.2858 -1.1575,9-1|H 3.2392 -1.1676 0.3996,9-1|H 1.7719 -2.1345 0.2662,9-1',
  '2-methyl-1,2-dinitro-propane|C4H8N2O4|11182687|3d|18|17|O -2.2614 1.12 0.4863|O -2.2829 -1.0874 0.5082|O 2.5025 -1.0843 0.1477|O 2.4302 1.122 0.1286|N -1.7836 0.0095 0.2783,0-1,1-2|N 1.9473 0.0034 0.3286,2-1,3-2|C -0.4226 -0.0159 -0.3334,4-1|C 0.5627 -0.0316 0.835,5-1,6-1|C -0.3277 1.2471 -1.1903,6-1|C -0.3644 -1.2829 -1.1891,6-1|H 0.4635 -0.9318 1.454,7-1|H 0.4411 0.835 1.4968,7-1|H -0.2877 2.164 -0.5896,8-1|H -1.1726 1.336 -1.8853,8-1|H 0.5762 1.233 -1.8102,8-1|H -0.3635 -2.1997 -0.5871,9-1|H -1.2044 -1.3416 -1.8928,9-1|H 0.5491 -1.3019 -1.7945,9-1',
  '2-methyl-1,3-dinitro-propane|C4H8N2O4|12022331|3d|18|17|O -2.3304 -0.6802 1.1423|O 2.9747 -0.414 -0.8805|O -2.7237 -0.7551 -1.0243|O 2.2062 -0.8098 1.1461|N -2.214 -0.241 -0.0142,0-1,2-2|N 2.0526 -0.548 -0.0586,1-1,3-2|C 0.0041 0.7509 0.2738|C -1.4308 0.9942 -0.202,4-1,6-1|C 0.6718 -0.3617 -0.5428,5-1,6-1|C 0.7894 2.0648 0.1601,6-1|H -0.0131 0.4727 1.3365,6-1|H -1.932 1.7713 0.3848,7-1|H -1.4712 1.2694 -1.2615,7-1|H 0.7148 -0.1159 -1.6094,8-1|H 0.1815 -1.3326 -0.4217,8-1|H 0.2658 2.872 0.6844,9-1|H 1.7849 1.9886 0.6082,9-1|H 0.9076 2.3672 -0.8862,9-1',
  '2-methyl-1-(methylamino)guanidine|C3H10N4|12393159|3d|17|16|N 0.8136 0.6689 -0.2138|N 1.6928 -0.362 -0.5034,0-1|N -1.0029 -0.832 -0.0717|N -1.252 1.5373 0.166|C -0.5289 0.3794 -0.0404,0-1,2-2,3-1|C 2.7138 -0.3944 0.5353,1-1|C -2.4366 -0.9972 0.128,2-1|H 1.1605 1.6226 -0.2087,0-1|H 2.1316 -0.1683 -1.4029,1-1|H 3.4234 -1.2 0.3224,5-1|H 2.2745 -0.5945 1.5187,5-1|H 3.2761 0.5448 0.5807,5-1|H -2.2547 1.53 0.3148,3-1|H -0.7957 2.4432 0.1761,3-1|H -3.0121 -0.4894 -0.653,6-1|H -2.7485 -0.6393 1.1147,6-1|H -2.682 -2.0625 0.0743,6-1',
  '2-methyl-1-(methylaminomethyl)guanidine|C4H12N4|20802975|3d|20|19|N -0.2325 1.1013 0.2507|N -2.0902 -0.6827 0.2833|N 1.12 -0.8234 0.2752|N 1.882 1.2824 -0.5776|C -1.4159 0.4967 0.8506,0-1,1-1|C 0.9552 0.4357 -0.0058,0-1,2-2,3-1|C -2.6325 -0.3951 -1.0379,1-1|C 2.4138 -1.4149 -0.0386,2-1|H -2.1666 1.2892 0.9634,4-1|H -1.1474 0.2293 1.88,4-1|H -0.3008 2.0872 0.0141,0-1|H -1.417 -1.4452 0.2134,1-1|H -3.3665 0.4161 -0.9972,6-1|H -3.1452 -1.2831 -1.4207,6-1|H -1.8445 -0.1307 -1.7503,6-1|H 2.8115 0.9709 -0.8358,3-1|H 1.6602 2.2551 -0.7607,3-1|H 3.2227 -0.9301 0.5177,7-1|H 2.6232 -1.3758 -1.1125,7-1|H 2.4023 -2.4695 0.254,7-1',
  '2-methyl-1-methylene-guanidine|C3H7N3|18740823|3d|13|12|N 1.1705 0.5697 -0.1738|N -1.0023 1.5601 -0.0089|N -0.5542 -0.7296 0.4471|C -0.102 0.5177 0.0623,0-2,1-1,2-1|C 1.9349 -0.6593 -0.0071,0-1|C -1.4469 -1.2585 -0.3196,2-2|H 1.6247 -1.4358 -0.7149,4-1|H 1.8915 -1.0376 1.0202,4-1|H 2.9877 -0.4436 -0.2179,4-1|H -1.9823 1.4294 0.2171,1-1|H -0.7044 2.4914 -0.2781,1-1|H -1.8578 -2.2497 -0.0725,5-1|H -1.8309 -0.7751 -1.2343,5-1',
  '2-methyl-1-nitro-guanidine|C2H6N4O2|20237|3d|14|13|O 2.7317 0.334 9.0E-4|O 1.3127 -1.3483 -7.0E-4|N 0.5875 0.7871 -8.0E-4|N -1.2399 -0.7584 0|N -1.5308 1.6077 0|N 1.5932 -0.1457 2.0E-4,0-1,1-2,2-1|C -0.7683 0.4528 -2.0E-4,2-1,3-2,4-1|C -2.6861 -0.9292 5.0E-4,3-1|H 0.8039 1.7811 -6.0E-4,2-1|H -2.5442 1.5864 6.0E-4,4-1|H -1.0969 2.5245 2.0E-4,4-1|H -2.9169 -1.9992 5.0E-4,7-1|H -3.1422 -0.4969 -0.8961,7-1|H -3.1415 -0.4971 0.8976,7-1',
  '2-methyl-1-nitro-prop-1-ene|C4H7NO2|96830|3d|14|13|O -1.7768 -0.0781 -1.1016|O -1.7784 -0.075 1.101|N -1.2597 0.1682 -3.0E-4,0-1,1-2|C 1.1222 0.0126 1.0E-4|C 2.4699 0.6889 -8.0E-4,3-1|C 1.2019 -1.491 0.0018,3-1|C 0.0208 0.7744 -2.0E-4,2-1,3-2|H 3.0399 0.4001 0.8885,4-1|H 2.3874 1.7813 -0.0019,4-1|H 3.0395 0.3983 -0.8897,4-1|H 1.7381 -1.8409 -0.8865,5-1|H 0.2202 -1.9727 0.0030,5-1|H 1.7392 -1.8389 0.8903,5-1|H -0.0369 1.853 -0.0013,6-1',
  '2-methyl-1-nitro-prop-2-en-1-one|C4H5NO3|21654042|3d|13|12|O -0.0686 1.8305 -0.1195|O -1.138 -1.2661 0.7411|O -2.3009 0.2147 -0.4176|N -1.2733 -0.2036 0.1255,1-1,2-2|C 1.231 -0.1539 -0.0495|C 1.2948 -1.4948 -0.7119,4-1|C -0.0593 0.6066 -0.0072,0-2,3-1,4-1|C 2.3144 0.4667 0.4392,4-2|H 1.0281 -2.2956 -0.016,5-1|H 2.3057 -1.7057 -1.0789,5-1|H 0.6287 -1.5385 -1.58,5-1|H 3.2891 -0.0099 0.4065,7-1|H 2.2673 1.4516 0.8919,7-1',
  '2-methyl-1-nitro-propan-1-ol|C4H9NO3|21611803|3d|17|16|O 0.0333 1.8628 0.0374|O 2.0294 -0.5492 0.9021|O 1.5531 -0.1141 -1.203|N 1.2969 -0.1061 0.0076,1-1,2-2|C -1.1773 -0.2327 -0.291|C -0.0227 0.4943 0.417,0-1,3-1,4-1|C -2.5245 0.3782 0.1139,4-1|C -1.1882 -1.7333 0.016,4-1|H -1.0868 -0.1043 -1.378,4-1|H -0.0948 0.4275 1.5077,5-1|H -2.689 0.2934 1.1935,6-1|H -2.5736 1.4384 -0.155,6-1|H -3.3507 -0.1293 -0.3954,6-1|H -1.2411 -1.9157 1.0948,7-1|H -0.2945 -2.2326 -0.3707,7-1|H -2.0539 -2.2173 -0.4494,7-1|H 0.0465 1.908 -0.934,0-1',
  '2-methyl-1-nitro-propan-2-ol|C4H9NO3|95101|3d|17|16|O -0.9686 1.0578 -0.9664|O 1.925 1.0827 -0.2025|O 1.9086 -1.1098 0.0147|N 1.4213 0.0185 0.193,1-1,2-2|C -1.0332 4.0E-4 -0.0057,0-1|C 0.1578 0.1003 0.9517,3-1,4-1|C -2.3345 0.1754 0.7855,4-1|C -1.0762 -1.3254 -0.7703,4-1|H 0.1753 1.064 1.4738,5-1|H 0.1638 -0.7029 1.6964,5-1|H -3.2064 0.155 0.1214,6-1|H -2.4557 -0.6089 1.5399,6-1|H -2.3549 1.1487 1.2892,6-1|H -0.2569 -1.4049 -1.4925,7-1|H -1.9965 -1.4022 -1.3619,7-1|H -1.0372 -2.1836 -0.0915,7-1|H -1.7413 0.9822 -1.5519,0-1',
  '2-methyl-1-nitro-propane-1,1-diol|C4H9NO4|23166179|3d|18|17|O 0.3763 1.1317 1.4609|O 0.3172 -1.1995 1.4192|O 1.4766 1.1027 -0.8952|O 1.4486 -1.0938 -0.9407|N 1.0899 3.0E-4 -0.4842,2-1,3-2|C -1.3579 0.0125 0.1256|C 0.0924 -0.0121 0.6626,0-1,1-1,4-1,5-1|C -1.7101 1.2851 -0.653,5-1|C -1.7329 -1.227 -0.6952,5-1|H -2.015 0.0079 1.0074,5-1|H -2.7808 1.3073 -0.8848,7-1|H -1.168 1.343 -1.6021,7-1|H -1.4823 2.1835 -0.0707,7-1|H -1.1894 -1.2643 -1.6446,8-1|H -1.5285 -2.1505 -0.1447,8-1|H -2.8029 -1.218 -0.9312,8-1|H 1.3404 1.2513 1.4986,0-1|H -0.4839 -1.383 1.938,1-1',
  '2-methyl-1-nitro-propane|C4H9NO2|69367|3d|16|15|O -1.5872 1.0627 0.3115|O -1.487 -1.1383 0.3298|N -1.1172 -0.0218 -0.0723,0-1,1-2|C 1.3039 0.0319 -0.4016|C -0.0571 0.015 -1.0961,2-1,3-1|C 1.5305 -1.2245 0.4449,3-1|C 1.4141 1.275 0.4838,3-1|H 2.0795 0.078 -1.1757,3-1|H -0.2164 0.908 -1.71,4-1|H -0.1793 -0.8678 -1.7325,4-1|H 0.9024 -1.2532 1.3407,5-1|H 2.5715 -1.2602 0.7859,5-1|H 1.346 -2.1309 -0.1412,5-1|H 1.155 2.1832 -0.0706,6-1|H 0.7887 1.2197 1.3805,6-1|H 2.4479 1.3908 0.8298,6-1',
  '2-methyl-1-nitroso-guanidine|C2H6N4O|95720|3d|13|12|O 2.8723 0.1699 -1.0E-4|N 0.843 -0.4536 -3.0E-4|N -1.1416 0.8186 2.0E-4|N -1.139 -1.5774 2.0E-4|N 1.7021 0.5651 2.0E-4,0-2,1-1|C -0.5383 -0.3346 -2.0E-4,1-1,2-2,3-1|C -2.5986 0.8119 -2.0E-4,2-1|H 1.2539 -1.3827 -5.0E-4,1-1|H -2.9982 0.3272 0.8967,6-1|H -2.9978 0.3264 -0.8968,6-1|H -2.9583 1.8456 -8.0E-4,6-1|H -2.1463 -1.6908 3.0E-4,3-1|H -0.5849 -2.4269 -4.0E-4,3-1',
  '2-methyl-1-nitroso-propane|C4H9NO|12175966|3d|15|14|O 2.3011 0.1984 -0.3832|N 1.5201 -0.2388 0.4652,0-2|C -0.9585 -0.0089 0.343|C 0.2743 -0.7709 -0.1512,1-1,2-1|C -0.9106 1.471 -0.0493,2-1|C -2.2264 -0.6508 -0.2245,2-1|H -1.0067 -0.0682 1.4384,2-1|H 0.2218 -1.8251 0.1411,3-1|H 0.3602 -0.7241 -1.2432,3-1|H -1.8244 1.9845 0.2692,4-1|H -0.8181 1.5912 -1.1342,4-1|H -0.0683 1.986 0.4235,4-1|H -3.121 -0.139 0.1457,5-1|H -2.2964 -1.7021 0.0743,5-1|H -2.2395 -0.6074 -1.319,5-1',
  '2-methyl-1-phosphino-prop-2-en-1-one|C4H7OP|18712774|3d|13|12|P -1.9086 1.0713 -0.3048|O -1.148 -1.3218 0.3277|C 0.7932 0.0484 -0.0138|C 1.3394 1.4066 0.3015,2-1|C -0.6691 -0.2315 0.0458,0-1,1-2,2-1|C 1.5931 -0.973 -0.3564,2-2|H 1.0656 2.1268 -0.4757,3-1|H 0.9528 1.7613 1.2626,3-1|H 2.4326 1.4004 0.374,3-1|H 2.669 -0.8441 -0.4189,5-1|H 1.206 -1.9596 -0.5894,5-1|H -2.8786 0.2777 -0.9615,0-1|H -1.2738 1.6967 -1.4041,0-1',
  '2-methyl-1-phosphino-propan-1-one|C4H9OP|18723065|3d|15|14|P 2.1523 0.696 -0.4753|O 0.8347 -1.2148 0.7177|C -0.7171 0.3017 -0.3827|C -1.2206 1.2955 0.658,2-1|C -1.6932 -0.8592 -0.5503,2-1|C 0.6439 -0.2192 0.0326,0-1,1-2,2-1|H -0.6217 0.8053 -1.352,2-1|H -1.3 0.8301 1.6469,3-1|H -0.5421 2.1498 0.7519,3-1|H -2.2079 1.6809 0.3826,3-1|H -1.8559 -1.3888 0.3951,4-1|H -1.3119 -1.5866 -1.2752,4-1|H -2.6641 -0.5011 -0.9085,4-1|H 2.9061 0.5474 0.7129,0-1|H 1.6713 2.0193 -0.3365,0-1',
  '2-methyl-1-phosphoroso-propan-2-ol|C4H9O2P|21400539|3d|16|15|P 1.8642 0.5552 -0.1451|O -1.1037 0.3182 -1.3744|O 2.9612 -0.3707 0.1106,0-2|C -0.9455 -0.0197 0.0055,1-1|C 0.4626 -0.5949 0.2415,0-1,3-1|C -1.986 -1.1057 0.3065,3-1|C -1.2528 1.2176 0.8554,3-1|H 0.5618 -0.9224 1.2834,4-1|H 0.5989 -1.4779 -0.3959,4-1|H -1.8341 -1.9809 -0.3358,5-1|H -1.9394 -1.4301 1.3513,5-1|H -3.0018 -0.7479 0.1015,5-1|H -0.637 2.0738 0.5614,6-1|H -1.0978 1.0211 1.9214,6-1|H -2.2919 1.5383 0.7146,6-1|H -1.9985 0.6787 -1.4978,1-1',
  '2-methyl-1-phosphoroso-propane|C4H9OP|23280659|3d|15|14|P 1.6997 0.4851 0.3481|O 2.7498 -0.3331 -0.2476,0-2|C -1.099 7.0E-4 0.3384|C 0.2524 -0.5723 -0.1163,0-1,2-1|C -1.3774 1.3801 -0.2683,2-1|C -2.2254 -0.9605 -0.0543,2-1|H -1.1036 0.1005 1.4317,2-1|H 0.3956 -1.5642 0.3291,3-1|H 0.2521 -0.7051 -1.2053,3-1|H -1.2991 1.357 -1.3608,4-1|H -0.6902 2.1428 0.1093,4-1|H -2.3895 1.7145 -0.0139,4-1|H -2.2826 -1.0851 -1.1411,5-1|H -3.1944 -0.5889 0.2957,5-1|H -2.0668 -1.9475 0.3927,5-1',
  '2-methyl-1-phosphorosooxy-propane|C4H9O2P|14904535|3d|16|15|P 2.2788 0.5777 0.3177|O 0.8693 -0.062 -0.1649,0-1|O 3.1618 -0.4495 -0.2279,0-2|C -1.5429 -0.0542 -0.336|C -0.2982 0.6698 0.1846,1-1,3-1|C -1.672 -1.4507 0.2758,3-1|C -2.7969 0.7689 -0.0493,3-1|H -1.4447 -0.1798 -1.4218,3-1|H -0.2525 1.6726 -0.2617,4-1|H -0.363 0.7785 1.2762,4-1|H -2.5672 -1.9572 -0.1006,5-1|H -1.7462 -1.4002 1.3675,5-1|H -0.8092 -2.0754 0.0231,5-1|H -3.688 0.2713 -0.4466,6-1|H -2.7298 1.7564 -0.5181,6-1|H -2.9413 0.9133 1.0268,6-1',
  '2-methyl-2-(trioxidanyl)propane|C4H10O3|11116005|3d|17|16|O 0.413 -0.71 -9.0E-4|O 1.4256 0.33 5.0E-4,0-1|O 2.7533 -0.2544 -1.0E-4,1-1|C -0.8329 -0.0118 0,0-1|C -0.9029 0.8593 -1.2535,3-1|C -1.9461 -1.0572 -0.0093,3-1|C -0.9101 0.8441 1.2633,3-1|H -0.1633 1.6675 -1.2451,4-1|H -0.7069 0.2639 -2.1527,4-1|H -1.89 1.323 -1.3567,4-1|H -1.8702 -1.7147 0.8644,5-1|H -1.8657 -1.7038 -0.8906,5-1|H -2.9379 -0.5936 -0.0090,5-1|H -0.1671 1.6492 1.2704,6-1|H -1.8964 1.3099 1.3647,6-1|H -0.7229 0.2371 2.1566,6-1|H 2.8381 -0.3 0.9671,2-1',
  '2-methyl-2-nitro-propan-1-ol|C4H9NO3|6442|3d|17|16|O -1.844 -1.2622 0.1203|O 1.3195 -0.8406 -1.0812|O 1.425 -0.6415 1.1105|N 0.9359 -0.3895 0.0037,1-1,2-2|C -0.2079 0.5633 -0.025,3-1|C -1.3917 -0.1669 -0.6684,0-1,4-1|C 0.2337 1.7516 -0.8788,4-1|C -0.4705 0.9858 1.4189,4-1|H -2.2385 0.5177 -0.7968,5-1|H -1.1484 -0.5559 -1.6636,5-1|H -0.5437 2.524 -0.8957,6-1|H 1.1489 2.2123 -0.4881,6-1|H 0.4288 1.466 -1.9193,6-1|H -0.7046 0.1452 2.0828,7-1|H -1.3301 1.666 1.4579,7-1|H 0.378 1.53 1.8528,7-1|H -2.2885 -0.8983 0.9042,0-1',
  '2-methyl-2-nitro-propane-1,1-diol|C4H9NO4|20193750|3d|18|17|O -1.703 -1.0449 0.6666|O -1.5297 1.2891 0.5668|O 1.414 1.1161 0.8555|O 1.2502 -1.0687 1.0877|N 0.9986 0.0012 0.5243,2-1,3-2|C 0.0887 -0.0589 -0.6554,4-1|C -1.3615 0.0704 -0.1498,0-1,1-1,5-1|C 0.4925 1.1019 -1.5658,5-1|C 0.3501 -1.4064 -1.3298,5-1|H -2.0381 0.0812 -1.0135,6-1|H 1.5519 1.0524 -1.8471,7-1|H 0.3109 2.0866 -1.1194,7-1|H -0.0881 1.0699 -2.4956,7-1|H 0.0792 -2.2678 -0.7084,8-1|H -0.2408 -1.4871 -2.2501,8-1|H 1.4038 -1.5216 -1.6134,8-1|H -2.6671 -1.1561 0.6102,0-1|H -2.4671 1.5365 0.4939,1-1',
  '2-methyl-2-nitro-propane-1,3-diol|C4H9NO4|6480|3d|18|17|O -2.4323 0.4228 -0.0887|O 2.4394 0.402 -0.0993|O -0.0025 -1.6236 1.0449|O -0.0246 -1.4865 -1.154|N -0.0021 -0.998 -0.0199,2-1,3-2|C 0.0041 0.4906 0.0698,4-1|C -1.2544 0.9871 -0.654,0-1,5-1|C 1.2637 0.9765 -0.6596,1-1,5-1|C 0.0086 0.829 1.5607,5-1|H -1.3298 2.0774 -0.5711,6-1|H -1.2413 0.7359 -1.7211,6-1|H 1.3538 2.0673 -0.6001,7-1|H 1.2487 0.7131 -1.7233,7-1|H 0.0348 1.9177 1.692,8-1|H 0.8787 0.4294 2.0952,8-1|H -0.8925 0.4759 2.0774,8-1|H -3.1878 0.7879 -0.58,0-1|H 2.5915 0.8222 0.7638,1-1',
  '2-methyl-2-nitro-propane|C4H9NO2|11672|3d|16|15|O 1.4424 1.1056 9.0E-4|O 1.4447 -1.0977 0.0040|N 0.8805 0.0034 -0.0050,0-1,1-2|C -0.6058 -0.0011 -6.0E-4,2-1|C -1.0646 1.4538 0.0106,3-1|C -1.0478 -0.7244 -1.2681,3-1|C -1.0494 -0.7396 1.2582,3-1|H -0.7283 2.0067 -0.8753,4-1|H -2.1604 1.5028 0.013,4-1|H -0.7247 1.9942 0.9028,4-1|H -0.7246 -1.7719 -1.2845,5-1|H -0.6466 -0.2433 -2.1682,5-1|H -2.1407 -0.7222 -1.3522,5-1|H -0.6449 -0.2719 2.1639,6-1|H -2.1421 -0.7347 1.3436,6-1|H -0.7299 -1.7884 1.2604,6-1',
  '2-methyl-2-nitro-propionaldehyde|C4H7NO3|22107481|3d|15|14|O -0.6833 -1.6799 0.2355|O -2.0902 -0.0894 -0.352|O 2.2389 -0.6563 -0.2586|N -0.9685 -0.5033 -0.0275,0-1,1-2|C 0.1182 0.5 0.0753,3-1|C -0.3019 1.5165 1.1259,4-1|C 0.2994 1.121 -1.3019,4-1|C 1.3874 -0.2087 0.5033,2-2,4-1|H -1.1979 2.0751 0.8311,5-1|H -0.5125 1.0396 2.0912,5-1|H 0.4969 2.2478 1.2974,5-1|H -0.588 1.6785 -1.6239,6-1|H 1.1427 1.8218 -1.3049,6-1|H 0.5053 0.3636 -2.0683,6-1|H 1.4963 -0.371 1.5912,7-1',
  '2-methyl-2-nitro-propionic acid|C4H7NO4|23422945|3d|16|15|O -2.3681 -0.1757 0.0357|O -1.0493 1.6136 0.4922|O 1.3665 1.2089 -0.7963|O 2.0528 -0.1042 0.8344|N 1.2362 0.2529 -0.0229,2-1,3-2|C -0.0273 -0.5272 -0.1154,4-1|C -0.1003 -1.0767 -1.5353,5-1|C 0.0528 -1.6299 0.9341,5-1|C -1.1633 0.4381 0.1735,0-1,1-2,5-1|H 0.8025 -1.6398 -1.8004,6-1|H -0.2282 -0.2807 -2.2791,6-1|H -0.9548 -1.7539 -1.6493,6-1|H 0.9043 -2.3035 0.7768,7-1|H 0.1046 -1.2313 1.9553,7-1|H -0.8484 -2.2545 0.8983,7-1|H -3.1127 0.4357 0.2207,0-1',
  '2-methyl-2-nitro-propionitrile|C4H6N2O2|87884|3d|14|13|O -0.5814 -1.7333 -0.0092|O -2.1446 -0.1806 0.0052|N -0.9662 -0.5576 -0.0083,0-1,1-2|N 2.4787 -0.5819 0.0075|C 0.0793 0.499 -0.0012,2-1|C -0.153 1.3234 1.2626,4-1|C -0.1328 1.3372 -1.2602,4-1|C 1.4199 -0.1063 0.0036,3-3,4-1|H -0.0923 0.7045 2.1669,5-1|H 0.6061 2.1093 1.36,5-1|H -1.131 1.8194 1.268,5-1|H -0.0551 0.7275 -2.1695,6-1|H 0.6248 2.1269 -1.336,6-1|H -1.1132 1.8279 -1.2768,6-1',
  '2-methyl-2-nitroso-propan-1-ol|C4H9NO2|23273374|3d|16|15|O 1.9844 -0.7837 -0.0226|O -1.3118 -1.4653 -0.0401|N -0.8386 -0.6074 -0.7781,1-2|C -0.1211 0.4532 0.0154,2-1|C 1.0127 -0.1908 0.8319,0-1,3-1|C -1.1403 1.0958 0.9634,3-1|C 0.4147 1.4982 -0.9699,3-1|H 1.5216 0.5685 1.4369,4-1|H 0.6415 -0.9655 1.5129,4-1|H -1.5277 0.3839 1.702,5-1|H -0.6845 1.923 1.5201,5-1|H -2.0002 1.5012 0.4164,5-1|H 1.0947 1.0539 -1.7061,6-1|H 0.9616 2.2888 -0.444,6-1|H -0.3995 1.9736 -1.5302,6-1|H 2.6764 -1.158 0.5489,0-1',
  '2-methyl-2-nitroso-propane|C4H9NO|23272|3d|15|14|O 1.8773 0.0013 -0.0348|N 0.9 0.3011 -0.7146,0-2|C -0.3809 -0.0056 0.0108,1-1|C -0.4004 0.8049 1.3094,2-1|C -1.5498 0.4031 -0.8899,2-1|C -0.4462 -1.5048 0.319,2-1|H -0.2962 1.8793 1.1149,3-1|H -1.3449 0.6572 1.8461,3-1|H 0.4077 0.5157 1.9919,3-1|H -1.5378 -0.1496 -1.837,4-1|H -1.513 1.4712 -1.1354,4-1|H -2.5113 0.2069 -0.4021,4-1|H 0.3642 -1.8253 0.9844,5-1|H -1.3917 -1.7618 0.8103,5-1|H -0.3739 -2.1045 -0.5962,5-1',
  '2-methyl-2-nitroso-propionamide|C4H8N2O2|21116095|3d|16|15|O 1.4436 1.4934 0.0017|O -2.3648 0.4872 -0.0203|N -1.2027 0.8806 -0.0269,1-2|N 2.1783 -0.6704 -0.0174|C -0.2395 -0.2766 0.0076,2-1|C -0.4974 -1.1361 -1.2326,4-1|C -0.5059 -1.0679 1.2905,4-1|C 1.1883 0.2897 -0.0028,0-2,3-1,4-1|H -1.5257 -1.5147 -1.2738,5-1|H -0.3167 -0.5683 -2.1537,5-1|H 0.1614 -2.0112 -1.2615,5-1|H -1.529 -1.4592 1.3371,6-1|H 0.1675 -1.9281 1.3774,6-1|H -0.3474 -0.4466 2.1807,6-1|H 1.982 -1.6656 -0.0119,3-1|H 3.1573 -0.4041 -0.0261,3-1',
  '2-methyl-2-nitroso-propionic acid|C4H7NO3|19977522|3d|15|14|O -2.1079 0.6803 0.0288|O -1.4615 -1.4926 -0.0098|O 2.3592 -0.4957 0.0112|N 1.1938 -0.8814 0.0208,2-2|C 0.2376 0.2789 -0.0093,3-1|C 0.4848 1.1255 1.24,4-1|C 0.4645 1.0893 -1.2869,4-1|C -1.1706 -0.3043 0.0052,0-1,1-2,4-1|H 1.5016 1.5341 1.2727,5-1|H 0.3314 0.5413 2.1559,5-1|H -0.2044 1.977 1.2847,5-1|H 1.4799 1.4987 -1.343,6-1|H -0.2299 1.9352 -1.3494,6-1|H 0.3049 0.4748 -2.1814,6-1|H -3.019 0.3168 0.0343,0-1',
  '2-methyl-2-nitroso-propionitrile|C4H6N2O|142660|3d|13|12|O -2.0968 0.7136 -0.0214|N -0.8959 0.9786 -0.0244,0-2|N 2.4455 0.5392 -0.0090|C -0.0613 -0.2648 0.0030,1-1|C -0.3571 -1.119 -1.2305,3-1|C -0.3732 -1.0358 1.2855,3-1|C 1.3389 0.1883 -0.0033,2-3,3-1|H -1.3953 -1.4715 -1.248,4-1|H -0.1851 -0.5607 -2.1594,4-1|H 0.2899 -2.0041 -1.2604,4-1|H -1.4113 -1.3879 1.3147,5-1|H -0.2101 -0.4206 2.1797,5-1|H 0.2724 -1.9176 1.3797,5-1',
  '2-methyl-2-phosphino-propane-1,1-diol|C4H11O2P|18625022|3d|18|17|P -0.8414 -0.0057 -1.787|O 1.5479 1.1712 -0.0557|O 1.5459 -1.1737 -0.0397|C -0.5986 0.0025 0.0968,0-1|C 0.9124 0.0026 0.4523,1-1,2-1,3-1|C -1.2831 1.2582 0.6686,3-1|C -1.283 -1.2551 0.6647,3-1|H 1.0163 0.0096 1.545,4-1|H -0.8661 2.1816 0.25,5-1|H -2.3593 1.2627 0.4575,5-1|H -1.1628 1.3045 1.757,5-1|H -0.8658 -2.1782 0.2456,6-1|H -2.3594 -1.2595 0.4539,6-1|H -1.1631 -1.3032 1.7532,6-1|H 0.0666 -1.0537 -2.0699,0-1|H 0.0634 1.0427 -2.0783,0-1|H 2.3119 1.3537 0.5171,1-1|H 2.3098 -1.3496 0.5354,2-1',
  '2-methyl-2-phosphino-propane-1,3-diol|C4H11O2P|18407878|3d|18|17|P -0.0091 0.8303 -1.7079|O 2.1084 -0.9065 -0.1222|O -2.1411 -0.8707 -0.1057|C 8.0E-4 0.3277 0.125,0-1|C 1.4673 0.153 0.5798,1-1,3-1|C -0.7793 -0.9952 0.2904,2-1,3-1|C -0.647 1.4615 0.9407,3-1|H 2.049 1.0684 0.4181,4-1|H 1.5061 -0.0857 1.649,4-1|H -0.3362 -1.8016 -0.3055,5-1|H -0.7658 -1.3102 1.3403,5-1|H -1.6766 1.6607 0.6212,6-1|H -0.0874 2.3995 0.8435,6-1|H -0.6765 1.2044 2.0058,6-1|H -1.3942 0.6412 -1.9286,0-1|H 0.3886 -0.4221 -2.2332,0-1|H 3.017 -0.9659 0.219,1-1|H -2.5609 -1.7357 0.0394,2-1',
  '2-methyl-2-phosphino-propionic acid|C4H9O2P|19801378|3d|16|15|P -1.7526 1.3451 -0.0060|O 1.7445 -0.8503 -0.0168|O 1.3547 1.3791 -0.0030|C -0.5626 -0.1406 0.0036,0-1|C -0.865 -0.9863 -1.2486,3-1|C -0.8431 -0.9792 1.2615,3-1|C 0.9241 0.2323 0.0093,1-1,2-2,3-1|H -1.9185 -1.2875 -1.294,4-1|H -0.2648 -1.9035 -1.2697,4-1|H -0.6345 -0.4324 -2.1668,4-1|H -1.8948 -1.2839 1.3221,5-1|H -0.6058 -0.4188 2.1743,5-1|H -0.2397 -1.8943 1.2815,5-1|H -1.1241 2.054 -1.0571,0-1|H -1.1262 2.0658 1.0384,0-1|H 2.6906 -0.5916 -0.0333,1-1',
  '2-methyl-2-phosphoroso-propane|C4H9OP|12869886|3d|15|14|P 1.1507 0.9558 1.0E-4|O 2.0333 -0.2005 1.0E-4,0-2|C -0.4708 0.0012 -1.0E-4,0-1|C -0.5372 -0.8794 1.2557,2-1|C -1.6374 0.9991 0.0021,2-1|C -0.5387 -0.8762 -1.2578,2-1|H -0.4509 -0.2849 2.1732,3-1|H -1.4934 -1.414 1.3026,3-1|H 0.2542 -1.6377 1.2767,3-1|H -1.6167 1.6484 -0.8816,4-1|H -1.6156 1.646 0.8873,4-1|H -2.6005 0.4757 0.0020,4-1|H 0.2529 -1.6341 -1.282,5-1|H -1.4948 -1.4111 -1.3048,5-1|H -0.4541 -0.2794 -2.1741,5-1',
  '2-methyl-2-phosphorosooxy-propane|C4H9O2P|11094593|3d|16|15|P 1.6431 0.534 4.0E-4|O 0.4463 -0.5556 -3.0E-4,0-1|O 2.7613 -0.405 0,0-2|C -0.8784 -0.0222 0,1-1|C -1.0588 0.832 -1.2541,3-1|C -1.8491 -1.2011 -0.0086,3-1|C -1.0645 0.8178 1.2627,3-1|H -0.733 0.2931 -2.1519,4-1|H -2.1145 1.096 -1.389,4-1|H -0.511 1.7802 -1.226,4-1|H -1.6896 -1.8427 0.8657,5-1|H -1.6862 -1.8326 -0.8896,5-1|H -2.8924 -0.8692 -0.0088,5-1|H -0.513 1.7642 1.249,6-1|H -2.1202 1.0832 1.3946,6-1|H -0.7449 0.2676 2.1558,6-1',
  '2-methyl-3-nitro-prop-1-ene|C4H7NO2|259637|3d|14|13|O -1.6716 -1.113 -0.221|O -1.6726 1.0856 -0.3646|N -1.215 0.0096 0.0594,0-1,1-2|C -0.0643 0.0727 0.9751,2-1|C 1.1714 0.0508 0.128,3-1|C 1.6879 -1.2928 -0.3051,4-1|C 1.7642 1.1871 -0.2718,4-2|H -0.1142 -0.7786 1.6609,3-1|H -0.1596 0.9919 1.5633,3-1|H 1.9169 -1.9089 0.5705,5-1|H 0.9463 -1.8172 -0.9153,5-1|H 2.6047 -1.209 -0.8984,5-1|H 1.3791 2.1576 0.0235,6-1|H 2.6467 1.1732 -0.9025,6-1',
  '2-methyl-3-nitro-propan-1-ol|C4H9NO3|22000480|3d|17|16|O 2.5109 -1.1317 0.5138|O -1.8698 -1.1769 -0.514|O -2.2488 0.4312 0.9436|N -1.6437 -0.0565 -0.0263,1-1,2-2|C 0.7375 0.4726 0.1253|C -0.5638 0.7471 -0.6276,3-1,4-1|C 1.3414 -0.887 -0.258,0-1,4-1|C 1.7364 1.6012 -0.1568,4-1|H 0.5598 0.4768 1.2095,4-1|H -0.4991 0.4901 -1.6902,5-1|H -0.8743 1.7946 -0.544,5-1|H 0.6433 -1.7044 -0.0583,6-1|H 1.6142 -0.9114 -1.3185,6-1|H 1.9902 1.6479 -1.2214,7-1|H 1.3188 2.5711 0.1345,7-1|H 2.6641 1.4619 0.4076,7-1|H 2.8609 -1.9951 0.2353,0-1',
  '2-methyl-3-nitro-propionaldehyde|C4H7NO3|18672030|3d|15|14|O -1.0973 -1.8191 -0.1101|O 1.6955 -1.1079 -0.1999|O 2.1648 0.9185 0.5264|N 1.4507 0.1039 -0.0811,1-1,2-2|C -0.9097 0.5816 0.2835|C 0.2297 0.6218 -0.7283,3-1,4-1|C -2.0389 1.5117 -0.1542,4-1|C -1.4948 -0.8106 0.4637,0-2,4-1|H -0.5629 0.9047 1.2734,4-1|H 0.0383 0.013 -1.6183,5-1|H 0.458 1.6441 -1.0499,5-1|H -2.4439 1.2126 -1.1276,6-1|H -1.6866 2.5456 -0.2323,6-1|H -2.8652 1.4923 0.565,6-1|H -2.3211 -0.8795 1.1933,7-1',
  '2-methyl-3-nitroso-isourea|C2H5N3O2|11105323|3d|12|11|O -1.8245 -0.0133 1.0E-4|O 2.655 0.7007 0|N -0.4995 -1.8301 0|N 0.4557 0.3846 -3.0E-4|N 1.7959 -0.1868 2.0E-4,1-2,3-1|C -0.5301 -0.4592 -2.0E-4,0-1,2-1,3-2|C -2.0525 1.4041 1.0E-4,0-1|H -1.6284 1.856 0.9017,6-1|H -3.133 1.5713 3.0E-4,6-1|H -1.6288 1.8559 -0.9017,6-1|H -1.3587 -2.3694 1.0E-4,2-1|H 0.3701 -2.3517 -2.0E-4,2-1',
  '2-methyl-3-phosphinooxy-propionaldehyde|C4H9O2P|20871300|3d|16|15|P -2.9642 -0.1306 -0.1677|O -1.4502 0.0254 0.389,0-1|O 0.6758 1.8173 -0.3311|C 0.8991 -0.5039 0.38|C -0.4626 -0.7673 -0.26,1-1,3-1|C 1.9734 -1.3874 -0.2449,3-1|C 1.3288 0.9464 0.2347,2-2,3-1|H 0.8381 -0.6963 1.458,3-1|H -0.7124 -1.8317 -0.1549,4-1|H -0.4279 -0.5187 -1.3298,4-1|H 2.0826 -1.1838 -1.316,5-1|H 1.7289 -2.4473 -0.1204,5-1|H 2.9477 -1.2094 0.2235,5-1|H 2.2952 1.1976 0.7064,6-1|H -3.2624 -1.3885 0.4082,0-1|H -3.6233 0.6155 0.8376,0-1',
  '2-methyl-3-phosphoroso-propan-1-ol|C4H9O2P|20461768|3d|16|15|P 2.0223 -0.5955 -0.4722|O -2.602 -1.0403 -0.1003|O 3.1952 -0.1312 0.2598,0-2|C -0.6409 0.3721 -0.2792|C 0.7958 0.6116 0.212,0-1,3-1|C -1.2855 -0.8454 0.4025,1-1,3-1|C -1.4848 1.6287 -0.0227,3-1|H -0.6473 0.207 -1.3651,3-1|H 1.129 1.6105 -0.0952,4-1|H 0.8274 0.5861 1.308,4-1|H -1.3489 -0.6998 1.4863,5-1|H -0.7161 -1.7587 0.2069,5-1|H -1.5544 1.8466 1.0486,6-1|H -1.0433 2.5005 -0.5176,6-1|H -2.5012 1.5132 -0.4129,6-1|H -2.9716 -1.813 0.3601,1-1',
  '2-methyl-N-nitroso-propionamide|C4H8N2O2|20206777|3d|16|15|O -0.2513 1.4225 -0.6863|O 3.1731 -0.4872 0.2662|N 0.9619 -0.3192 0.2476|N 2.2511 0.2428 -0.1111,1-2,2-1|C -1.4516 -0.3997 0.3691|C -2.5793 0.5698 0.7146,4-1|C -1.9026 -1.379 -0.7128,4-1|C -0.2013 0.35 -0.0874,0-2,2-1,4-1|H -1.2076 -0.9667 1.2764,4-1|H -2.9004 1.1419 -0.1629,5-1|H -2.2533 1.2873 1.4754,5-1|H -3.4494 0.0321 1.1059,5-1|H -2.1498 -0.8555 -1.643,6-1|H -2.7853 -1.9405 -0.3898,6-1|H -1.1092 -2.0984 -0.9427,6-1|H 0.9815 -1.2072 0.7377,2-1',
  '2-methylacrolein|C4H6O|6562|3d|11|10|O 1.8659 -0.0517 -1.0E-4|C -0.515 0.0248 -1.0E-4|C -0.6385 -1.4632 0,1-1|C 0.8425 0.6223 1.0E-4,0-2,1-1|C -1.5549 0.8678 0,1-2|H -0.1597 -1.8871 -0.8886,2-1|H -1.6852 -1.7854 2.0E-4,2-1|H -0.1595 -1.887 0.8887,2-1|H 0.8855 1.7248 3.0E-4,3-1|H -2.5738 0.494 0,4-1|H -1.4274 1.9454 0,4-1',
  '2-methylacrylaldoxime|C4H7NO|336686|3d|13|12|O 2.5886 -0.2571 5.0E-4|N 1.3752 0.4358 -3.0E-4,0-1|C -1.0384 -0.0773 -1.0E-4|C -1.3828 1.3773 2.0E-4,2-1|C 0.4089 -0.4216 -5.0E-4,1-2,2-1|C -1.9514 -1.0572 3.0E-4,2-2|H -0.9755 1.8696 0.8895,3-1|H -2.4662 1.5386 7.0E-4,3-1|H -0.9762 1.8699 -0.8892,3-1|H 0.6295 -1.5058 -3.0E-4,4-1|H -3.0131 -0.8327 7.0E-4,5-1|H -1.667 -2.1043 1.0E-4,5-1|H 3.2305 0.4731 6.0E-4,0-1',
  '2-methylacrylamidine|C4H8N2|18544196|3d|14|13|N -1.6356 -1.0031 0|N -1.2209 1.2832 -1.0E-4|C 0.7406 -0.117 -2.0E-4|C 1.5898 1.1209 1.0E-4,2-1|C -0.7589 0.0584 1.0E-4,0-1,1-2,2-1|C 1.2851 -1.3423 0,2-2|H 1.3876 1.7258 -0.8899,3-1|H 2.6594 0.8848 3.0E-4,3-1|H 1.3873 1.7258 0.8902,3-1|H 2.364 -1.4672 1.0E-4,5-1|H 0.7037 -2.2558 1.0E-4,5-1|H -1.3339 -1.9702 2.0E-4,0-1|H -2.6382 -0.8468 1.0E-4,0-1|H -2.2461 1.2468 0,1-1',
  '2-methylacrylic acid amino ester|C4H7NO2|13035004|3d|14|13|O 1.1994 0.7336 -8.0E-4|O 0.5849 -1.4934 6.0E-4|N 2.5574 0.2125 -4.0E-4,0-1|C -1.0964 0.1964 4.0E-4|C -2.1665 -0.8551 -0.0011,3-1|C 0.3122 -0.2991 7.0E-4,0-1,1-2,3-1|C -1.3911 1.5051 5.0E-4,3-2|H -2.081 -1.4888 0.8878,4-1|H -2.0793 -1.488 -0.8905,4-1|H -3.1716 -0.4199 -0.0019,4-1|H -2.424 1.84 -1.0E-4,6-1|H -0.6369 2.2839 0.0014,6-1|H 2.9393 0.6883 0.8157,2-1|H 2.939 0.6861 -0.8177,2-1',
  '2-methylacrylic acid nitro ester|C4H5NO4|22672252|3d|14|13|O -0.5173 0.5294 -0.0999|O 0.255 -1.6351 0.2673|O -2.1778 -1.0125 0.1339|O -2.6354 1.1354 -0.2261|N -1.8896 0.1694 -0.058,0-1,2-1,3-2|C 1.7776 0.1942 -0.0148|C 1.9753 1.6187 0.4065,5-1|C 0.4277 -0.4408 0.0729,0-1,1-2,5-1|C 2.7845 -0.5587 -0.4818,5-2|H 1.454 2.2988 -0.2748,6-1|H 1.5869 1.7729 1.4186,6-1|H 3.0335 1.9011 0.4135,6-1|H 3.7886 -0.1564 -0.5711,8-1|H 2.6412 -1.5886 -0.7924,8-1',
  '2-methylacrylic acid nitroso ester|C4H5NO3|17841396|3d|13|12|O 0.8692 -0.4267 2.0E-4|O -0.1505 1.6529 -2.0E-4|O 3.1412 -0.5009 4.0E-4|N 2.083 0.3149 -2.0E-4,0-1,2-2|C -1.4855 -0.3209 0|C -2.7321 0.5141 6.0E-4,4-1|C -0.1922 0.4281 -4.0E-4,0-1,1-2,4-1|C -1.5331 -1.6615 -3.0E-4,4-2|H -2.7645 1.1522 0.8899,5-1|H -3.6391 -0.0999 7.0E-4,5-1|H -2.7651 1.1526 -0.8884,5-1|H -2.4863 -2.1816 -1.0E-4,7-1|H -0.6482 -2.2877 -8.0E-4,7-1',
  '2-methylacrylohydrazide|C4H8N2O|12243027|3d|15|14|O -0.5859 -1.5443 -5.0E-4|N -1.2289 0.6754 4.0E-4|N -2.5733 0.3529 -1.0E-4,1-1|C 1.1299 0.1168 3.0E-4|C -0.2994 -0.3476 2.0E-4,0-2,1-1,3-1|C 1.4746 1.5752 -5.0E-4,3-1|C 2.0829 -0.8285 2.0E-4,3-2|H 1.0723 2.0671 -0.8921,5-1|H 2.5578 1.7394 -0.0011,5-1|H 1.073 2.068 0.891,5-1|H -0.9887 1.6607 9.0E-4,1-1|H 3.1346 -0.5585 -2.0E-4,6-1|H 1.8598 -1.8899 4.0E-4,6-1|H -2.9857 0.8068 0.8139,2-1|H -2.9851 0.8072 -0.8142,2-1',
  '2-methylallylamine|C4H9N|76141|3d|14|13|N -1.9133 -0.0661 0.3677|C -0.8679 0.4761 -0.4953,0-1|C 0.5159 0.0538 -0.0702,1-1|C 0.8028 -1.4207 -0.0314,2-1|C 1.4625 0.957 0.2291,2-2|H -0.9612 1.5681 -0.5184,1-1|H -1.0405 0.1248 -1.5193,1-1|H 0.19 -1.9154 0.7287,3-1|H 0.5868 -1.8748 -1.004,3-1|H 1.8521 -1.6291 0.2039,3-1|H -2.8251 0.2013 -0.0016,0-1|H -1.849 0.3646 1.2896,0-1|H 1.2602 2.0221 0.189,4-1|H 2.4616 0.6525 0.5228,4-1',
  '2-methylallylhydrazine|C4H10N2|16637058|3d|16|15|N -1.3609 -0.2543 0.4087|N -2.6642 0.1147 -0.0389,0-1|C -0.3814 0.3792 -0.4694,0-1|C 1.0409 0.0751 -0.0711,2-1|C 1.4536 -1.3695 -0.0461,3-1|C 1.912 1.0548 0.2168,3-2|H -0.5426 1.466 -0.4843,2-1|H -0.5201 0.0261 -1.5003,2-1|H 0.8989 -1.9181 0.7216,4-1|H 1.2598 -1.8362 -1.0174,4-1|H 2.5209 -1.4883 0.1697,4-1|H -1.2356 0.0984 1.3576,0-1|H 1.6197 2.0991 0.1868,5-1|H 2.9385 0.8352 0.4909,5-1|H -2.8524 -0.3345 -0.9347,1-1|H -3.3537 -0.263 0.6099,1-1',
  '2-methylallyloxy(phosphino)phosphine|C4H10OP2|21045236|3d|17|16|P -2.1466 -0.7704 0.4441|P -3.5474 0.7135 -0.568,0-1|O -0.7414 -0.0876 0.0114,0-1|C 0.4362 -0.7373 0.4708,2-1|C 1.6454 0.0132 -0.011,3-1|C 1.788 1.4354 0.4489,4-1|C 2.5659 -0.5668 -0.7963,4-2|H 0.4558 -1.7743 0.1085,3-1|H 0.4533 -0.7616 1.569,3-1|H 1.7917 1.4817 1.5428,5-1|H 0.9576 2.0445 0.0778,5-1|H 2.7184 1.8917 0.0945,5-1|H 2.4649 -1.5972 -1.1202,6-1|H 3.4421 -0.024 -1.135,6-1|H -2.2265 -0.2656 1.7637,0-1|H -4.7021 0.4649 0.2111,1-1|H -3.1588 1.8737 0.1428,1-1',
  '2-methylallylphosphine|C4H9P|10772932|3d|14|13|P -2.046 -0.0595 0.5197|C -0.7944 -0.0716 -0.8196,0-1|C 0.5159 0.0628 -0.0933,1-1|C 1.2799 -1.1993 0.2109,2-1|C 1.0445 1.2676 0.1823,2-2|H -0.834 -0.9946 -1.4059,1-1|H -0.9618 0.7657 -1.5052,1-1|H 1.4818 -1.7506 -0.7134,3-1|H 2.2423 -0.9932 0.6913,3-1|H 0.7076 -1.8466 0.8823,3-1|H -1.6024 1.0839 1.2268,0-1|H -1.4557 -1.0141 1.3819,0-1|H 0.5238 2.1847 -0.0738,4-1|H 2.0093 1.3645 0.669,4-1',
  '2-methylazoethanol|C3H8N2O|321357|3d|14|13|O 2.1737 0.9521 0.2262|N -0.4705 0.0502 -0.1693|N -1.5775 -0.3642 0.2302,1-2|C 0.6102 -0.8666 0.1894,1-1|C 1.922 -0.3241 -0.3473,0-1,3-1|C -2.658 0.5526 -0.1293,2-1|H 0.6682 -0.9503 1.2817,3-1|H 0.4251 -1.8629 -0.2286,3-1|H 1.8821 -0.2111 -1.4356,4-1|H 2.7477 -0.9937 -0.0878,4-1|H 3.0198 1.2657 -0.1364,0-1|H -2.7339 0.6637 -1.2161,5-1|H -2.5047 1.5377 0.3237,5-1|H -3.6077 0.1536 0.2386,5-1',
  '2-methylenemalonaldehyde|C4H4O2|19830152|3d|10|9|O 1.269 -1.4164 -4.0E-4|O 1.2671 1.418 4.0E-4|C -0.647 -4.0E-4 1.0E-4|C 0.0488 -1.3076 4.0E-4,0-2,2-1|C 0.0472 1.3076 -5.0E-4,1-2,2-1|C -1.985 -0.0012 0,2-2|H -0.6017 -2.1987 8.0E-4,3-1|H -0.6044 2.198 -0.0011,4-1|H -2.558 0.921 -4.0E-4,5-1|H -2.5568 -0.924 2.0E-4,5-1',
  '2-methylenemalonamide|C4H6N2O2|20506882|3d|14|13|O -2.3482 -0.3529 -0.4094|O 2.3484 -0.3527 0.4091|N -1.3158 1.3819 0.6788|N 1.3154 1.3821 -0.6787|C 0 -0.517 2.0E-4|C -1.3312 0.1587 0.0512,0-2,2-1,4-1|C 1.3312 0.1588 -0.0513,1-2,3-1,4-1|C 1.0E-4 -1.8588 0,4-2|H 0.9195 -2.4346 -0.0424,7-1|H -0.9192 -2.4347 0.0424,7-1|H -0.4748 1.7877 1.0767,2-1|H -2.167 1.9257 0.7751,2-1|H 0.4741 1.7878 -1.0762,3-1|H 2.1665 1.9261 -0.7751,3-1',
  '2-methylenemalonic acid|C4H4O4|5132078|3d|12|11|O 2.2846 0.5494 -0.4499|O -1.1739 -1.5049 -0.2426|O 1.4368 -1.369 0.4168|O -2.4256 0.3749 -0.0104|C -0.018 0.504 0.063|C 1.2832 -0.2148 0.046,0-1,2-2,4-1|C -1.3357 -0.1749 -0.0546,1-1,3-2,4-1|C -0.0514 1.8354 0.2317,4-2|H -0.9811 2.3949 0.2628,7-1|H 0.853 2.4228 0.3558,7-1|H 3.1396 0.0688 -0.4668,0-1|H -2.0326 -1.9709 -0.3309,1-1',
  '2-methylenemalononitrile|C4H2N2|136705|3d|8|7|N 2.2458 -0.8425 -3.0E-4|N -2.2458 -0.8425 -2.0E-4|C 0 0.4384 4.0E-4|C 1.0E-4 1.7791 -3.0E-4,2-2|C 1.2384 -0.2664 2.0E-4,0-3,2-1|C -1.2384 -0.2662 1.0E-4,1-3,2-1|H -0.9246 2.349 -5.0E-4,3-1|H 0.925 2.3489 -5.0E-4,3-1',
  '2-methylenepropane-1,1,1,3-tetrol|C4H8O4|18512429|3d|16|15|O 2.0044 -0.4368 0.4031|O 0.5559 1.322 0.9145|O 1.0185 0.7813 -1.3247|O -2.11 0.887 0.38|C 0.8355 0.2682 -0.0064,0-1,1-1,2-1|C -0.3544 -0.6928 -0.0707,4-1|C -1.6833 -0.1265 -0.5196,3-1,5-1|C -0.2665 -2.0023 0.2238,5-2|H -2.4642 -0.8938 -0.5582,6-1|H -1.5911 0.3083 -1.5202,6-1|H 0.6602 -2.4667 0.5408,7-1|H -1.1324 -2.6534 0.156,7-1|H 2.7328 0.2067 0.4007,0-1|H 1.324 1.9172 0.8967,1-1|H 1.7727 1.393 -1.2825,2-1|H -2.9545 1.2315 0.0428,3-1',
  '2-methylenepropane-1,3-diol|C4H8O2|77048|3d|14|13|O -1.7363 1.0277 0.3945|O 1.7369 1.0271 -0.3945|C -1.0E-4 -0.5678 0|C -1.1366 0.2118 -0.6027,0-1,2-1|C 1.1368 0.2113 0.6028,1-1,2-1|C -6.0E-4 -1.9101 0,2-2|H -1.9099 -0.4457 -1.0141,3-1|H -0.7724 0.8539 -1.4114,3-1|H 1.9116 -0.4373 1.0253,4-1|H 0.7749 0.8596 1.4069,4-1|H 0.8177 -2.4752 0.4338,5-1|H -0.8188 -2.4754 -0.4337,5-1|H -2.4528 1.5247 -0.0359,0-1|H 2.0863 0.439 -1.086,1-1',
  '2-methylguanidine|C2H7N3|10111|3d|12|11|N -0.6934 0.7001 0|N 1.6298 0.6808 0|N 0.5751 -1.3398 0|C 0.4193 0.0285 0,0-2,1-1,2-1|C -1.9308 -0.0696 0,0-1|H -2.0161 -0.6924 0.8965,4-1|H -2.0162 -0.6924 -0.8965,4-1|H -2.7792 0.6219 0,4-1|H 1.6788 1.6938 0,1-1|H 2.5068 0.1714 3.0E-4,1-1|H 1.4978 -1.7609 0.0010,2-1|H -0.2161 -1.9735 4.0E-4,2-1',
  '2-methyliminoacetaldehyde|C3H5NO|18720052|3d|10|9|O 2.2727 0.2973 1.0E-4|N -1.1125 -0.4662 -0.0012|C -2.3621 0.2878 0.0013,1-1|C -0.0658 0.2729 -0.0016,1-2|C 1.2677 -0.3918 0.0013,0-2,3-1|H -2.8059 0.2739 -0.9989,2-1|H -2.2483 1.3305 0.3192,2-1|H -3.0665 -0.1885 0.6905,2-1|H -0.0513 1.3757 -0.0062,3-1|H 1.2565 -1.493 0.0048,4-1',
  '2-methyliminoacetic acid methyl ester|C4H7NO2|22138582|3d|14|13|O -1.3768 0.7942 0.0644|O -0.8524 -1.4701 0.0040|N 1.7234 -0.1077 -0.401|C -0.5863 -0.2927 0.138,0-1,1-2|C 0.7983 0.1729 0.4387,2-2,3-1|C -2.753 0.5236 -0.2168,0-1|C 3.0468 0.3799 -0.0273,2-1|H 0.9197 0.7297 1.3827,4-1|H -3.2873 1.4767 -0.2513,5-1|H -3.1874 -0.0942 0.5751,5-1|H -2.8515 0.0303 -1.1887,5-1|H 3.7355 -0.4662 0.0579,6-1|H 3.068 0.9289 0.9209,6-1|H 3.4231 1.0459 -0.8099,6-1',
  '2-methyliminoacetic acid|C3H5NO2|15806821|3d|11|10|O 1.8452 1.0246 -0.1165|O 1.3706 -1.2202 0.0344|N -1.2906 -0.3482 -0.1963|C -0.349 0.4121 0.222,2-2|C -2.6339 0.1796 0.0184,2-1|C 1.0578 -0.048 0.038,0-1,1-2,3-1|H -0.4784 1.3806 0.7337,3-1|H -2.6527 1.2075 0.3977,4-1|H -3.168 -0.4569 0.7305,4-1|H -3.1835 0.1648 -0.9279,4-1|H 2.7865 0.7797 -0.2442,0-1',
  '2-methyliminoacetonitrile|C3H4N2|548976|3d|9|8|N -0.9797 -0.4211 0|N 2.3141 -0.2297 1.0E-4|C -2.3847 -0.026 0,0-1|C -0.1572 0.5572 0,0-2|C 1.2075 0.1196 -1.0E-4,1-3,3-1|H -2.5414 1.0586 2.0E-4,2-1|H -2.8784 -0.4379 0.8856,2-1|H -2.8783 -0.4376 -0.8857,2-1|H -0.3891 1.6331 0,3-1',
  '2-methyliminoethanol|C3H7NO|21030072|3d|12|11|O -2.1626 -0.5331 -0.1521|N 1.0688 0.2889 -0.3679|C -1.2953 0.559 0.0777,0-1|C 0.0638 0.0025 0.3819,1-2,2-1|C 2.3254 -0.3173 0.0604,1-1|H -1.6476 1.1219 0.9461,2-1|H -1.268 1.2013 -0.8065,2-1|H 0.1484 -0.6479 1.2708,3-1|H 2.4451 -1.3042 -0.3971,4-1|H 2.4033 -0.4139 1.1492,4-1|H 3.1571 0.3123 -0.2707,4-1|H -3.0546 -0.1684 -0.2823,0-1',
  '2-methyliminoethenol|C3H5NO|20753168|3d|10|9|O 1.8724 -0.7346 0|N -1.2166 0.5354 0|C -1.8639 -0.7787 0,1-1|C 1.251 0.4771 0,0-1|C -0.0429 0.5009 0,1-2,3-2|H -1.6011 -1.3566 0.8938,2-1|H -1.6011 -1.3567 -0.8939,2-1|H -2.95 -0.6414 0,2-1|H 1.9021 1.3358 0,3-1|H 2.8299 -0.5606 0,0-1',
  '2-methyliminopropan-1-ol|C4H9NO|18322629|3d|15|14|O 2.2275 -0.0515 -0.5614|N -1.0504 -0.7643 0.0154|C -0.0197 -0.0148 0.2114,1-2|C 1.3862 -0.5083 0.4782,0-1,2-1|C -0.2116 1.4801 0.1287,2-1|C -2.3321 -0.1413 -0.2723,1-1|H 1.7337 -0.1087 1.4351,3-1|H 1.3978 -1.6013 0.5049,3-1|H -0.4464 1.7774 -0.897,4-1|H -0.9912 1.8195 0.8151,4-1|H 0.7128 1.9901 0.4185,4-1|H -2.3015 0.4892 -1.1665,5-1|H -2.7157 0.4221 0.5841,5-1|H -3.0618 -0.9322 -0.4769,5-1|H 3.1282 -0.3545 -0.3552,0-1',
  '2-methyliminopropionitrile|C4H6N2|13758362|3d|12|11|N -0.8494 -0.8037 2.0E-4|N 2.422 -0.4112 -4.0E-4|C -0.0945 0.2363 6.0E-4,0-2|C -0.4876 1.6771 -2.0E-4,2-1|C -2.288 -0.5745 -4.0E-4,0-1|C 1.2975 -0.1241 1.0E-4,1-3,2-1|H -1.0862 1.8967 0.8882,3-1|H 0.3951 2.3226 0.0041,3-1|H -1.0782 1.8977 -0.8936,3-1|H -2.609 -0.0317 -0.8953,4-1|H -2.6101 -0.036 0.8968,4-1|H -2.8014 -1.5411 -0.0031,4-1',
  '2-methylisourea|C2H6N2O|75544|3d|11|10|O -0.6722 0.6277 -0.2491|N 1.5535 0.7719 0.1402|N 0.5274 -1.3556 -0.0313|C 0.4879 -0.0612 -0.0431,0-1,1-1,2-2|C -1.8967 0.0172 0.1833,0-1|H -1.7593 -0.5416 1.1144,4-1|H -2.2828 -0.6298 -0.6091,4-1|H -2.6219 0.815 0.366,4-1|H 1.4444 1.78 0.1176,1-1|H 2.4854 0.4072 0.3049,1-1|H -0.3943 -1.7574 -0.2169,2-1',
  '2-methylmalonaldehyde|C4H6O2|98735|3d|12|11|O -1.2423 1.3508 0.2104|O -1.2265 -1.3647 0.2104|C 0.6791 0.0039 -0.4411|C 1.9466 0.0106 0.4052,2-1|C -0.0858 1.2857 -0.1923,0-2,2-1|C -0.071 -1.2862 -0.1925,1-2,2-1|H 0.9518 0.0056 -1.5031,2-1|H 2.5622 -0.8725 0.202,3-1|H 1.7059 0.0088 1.4746,3-1|H 2.5522 0.9006 0.2027,3-1|H 0.4692 2.2123 -0.4231,4-1|H 0.4943 -2.2065 -0.4236,5-1',
  '2-methylmalonamide|C4H8N2O2|227804|3d|16|15|O 1.1664 -0.8463 1.2194|O -1.9316 0.2243 0.8991|N 2.3586 -0.2536 -0.6536|N -1.707 -1.1252 -0.9473|C 0.0515 0.4699 -0.4826|C 0.1289 1.941 -0.077,4-1|C 1.2259 -0.2805 0.1303,0-2,2-1,4-1|C -1.2926 -0.1296 -0.0883,1-2,3-1,4-1|H 0.1339 0.4201 -1.5767,4-1|H 1.054 2.4007 -0.4411,5-1|H 0.1115 2.0556 1.0129,5-1|H -0.7165 2.5045 -0.4861,5-1|H 2.3924 0.2272 -1.5467,2-1|H 3.2101 -0.7168 -0.3542,2-1|H -2.5848 -1.6108 -0.796,3-1|H -1.1599 -1.4153 -1.7514,3-1',
  '2-methylmalonamidine|C4H10N4|18334346|3d|18|17|N -1.4417 0.3389 -1.3737|N 1.7174 -1.492 0.2643|N -2.1049 -0.983 0.4603|N 1.8689 0.5858 -0.8331|C -0.0194 0.2243 0.6677|C -0.0255 1.7266 0.9426,4-1|C -1.2662 -0.1753 -0.1148,0-1,2-2,4-1|C 1.2714 -0.2254 -0.0133,1-1,3-2,4-1|H -0.0613 -0.2842 1.641,4-1|H -0.0052 2.3179 0.0206,5-1|H 0.8452 2.0158 1.5412,5-1|H -0.9276 2.014 1.4938,5-1|H -0.7624 0.9614 -1.7982,0-1|H -2.2579 0.1025 -1.9275,0-1|H 1.2193 -2.1086 0.8975,1-1|H 2.5622 -1.856 -0.163,1-1|H -2.8869 -1.1566 -0.1806,2-1|H 2.7051 0.1218 -1.2044,3-1',
  '2-methylmalonic acid|C4H6O4|487|3d|14|13|O 2.3938 -0.4259 -0.3886|O -2.3104 -0.3435 -0.7764|O 1.2617 1.4784 0.0907|O -1.4047 1.1636 0.6562|C 0.0154 -0.5934 -0.2073|C 0.073 -1.7245 0.8151,4-1|C 1.2576 0.2763 -0.1402,0-1,2-2,4-1|C -1.2864 0.1689 -0.0495,1-1,3-2,4-1|H 0.0072 -1.0131 -1.2225,4-1|H 0.1501 -1.3271 1.8335,5-1|H 0.9394 -2.3721 0.6452,5-1|H -0.8279 -2.3458 0.7675,5-1|H 3.1912 0.1444 -0.352,0-1|H -3.1363 0.1728 -0.6601,1-1',
  '2-methylmalonohydrazide|C4H10N4O2|5088252|3d|20|19|O -1.8917 -0.8865 0.9115|O 1.0913 0.3628 1.3955|N -1.8563 0.8725 -0.6062|N 2.2595 0.3145 -0.6123|N -3.0871 1.3517 -0.2078,2-1|N 3.3707 0.9334 -0.0779,3-1|C 0.0331 -0.6272 -0.5389|C 0.2527 -2.1382 -0.4807,6-1|C -1.3404 -0.254 0.0133,0-2,2-1,6-1|C 1.1682 0.0712 0.2034,1-2,3-1,6-1|H 0.0639 -0.3273 -1.595,6-1|H 0.2949 -2.4954 0.5547,7-1|H -0.5602 -2.671 -0.9855,7-1|H 1.1955 -2.4171 -0.9633,7-1|H -1.3616 1.374 -1.337,2-1|H 2.2846 0.0477 -1.5914,3-1|H -3.6737 1.3884 -1.0404,4-1|H -2.9484 2.3191 0.0813,4-1|H 4.1604 0.308 -0.2325,5-1|H 3.5509 1.7599 -0.6463,5-1',
  '2-methylmalononitrile|C4H4N2|19425|3d|10|9|N 2.1869 -0.8658 -0.1811|N -2.1864 -0.8664 -0.1811|C 0 0.4652 0.4377|C -6.0E-4 1.8268 -0.2556,2-1|C 1.2225 -0.2798 0.0901,0-3,2-1|C -1.2223 -0.2801 0.09,1-3,2-1|H 0 0.6381 1.5212,2-1|H 0.8853 2.4098 0.0218,3-1|H -7.0E-4 1.724 -1.3477,3-1|H -0.8867 2.4093 0.0219,3-1',
  '2-methylolacrolein|C4H6O2|15084311|3d|12|11|O -1.2374 -1.423 0.4191|O 1.6508 -0.952 -0.095|C -1.1481 -0.3687 -0.5298,0-1|C -0.1339 0.6289 -0.07,2-1|C 1.276 0.1981 0.1011,1-2,3-1|C -0.4075 1.9167 0.1746,3-2|H -0.854 -0.797 -1.4934,2-1|H -2.143 0.0726 -0.6497,2-1|H 1.9845 0.9803 0.4229,4-1|H -1.4153 2.3025 0.0576,5-1|H 0.3528 2.6207 0.4965,5-1|H -1.5421 -1.0391 1.2593,0-1',
  '2-methylolacrylamide|C4H7NO2|17763680|3d|14|13|O -2.0372 0.7442 0.5329|O 2.1078 -0.0406 0.2317|N 0.6498 1.6551 -0.23|C -0.1897 -0.6202 -0.1226|C -1.5725 -0.1509 -0.4685,0-1,3-1|C 0.9639 0.3329 -0.0199,1-2,2-1,3-1|C 0.0779 -1.9206 0.0764,3-2|H -2.2811 -0.9837 -0.5317,4-1|H -1.5727 0.363 -1.4357,4-1|H -0.7069 -2.6675 0.0049,6-1|H 1.07 -2.2879 0.3157,6-1|H -0.2881 1.9857 -0.4299,2-1|H 1.3704 2.368 -0.1816,2-1|H -2.9247 1.0373 0.2644,0-1',
  '2-methylolacrylic acid|C4H6O3|199534|3d|13|12|O -2.0222 -0.7011 -0.5397|O 0.5051 -1.6076 0.2476|O 2.1176 -0.082 -0.2303|C -0.1575 0.6317 0.121|C -1.5489 0.189 0.4626,0-1,3-1|C 0.9527 -0.3507 0.0201,1-1,2-2,3-1|C 0.1532 1.9208 -0.0813,3-2|H -1.5593 -0.3271 1.4285,4-1|H -2.2426 1.0345 0.5218,4-1|H -0.6065 2.6933 -0.0131,6-1|H 1.1587 2.2512 -0.3195,6-1|H -2.9171 -0.9768 -0.2771,0-1|H 1.2252 -2.2709 0.1862,1-1',
  '2-methylolacrylonitrile|C4H5NO|13651872|3d|11|10|O -1.6652 -1.1982 0.3837|N 2.0844 -0.8479 -0.0025|C -1.377 -0.1219 -0.5001,0-1|C -0.0973 0.543 -0.0786,2-1|C -0.0524 1.8471 0.2335,3-2|C 1.1076 -0.2222 -0.0361,1-3,3-1|H -1.2796 -0.5278 -1.5125,2-1|H -2.2305 0.5644 -0.4961,2-1|H -0.945 2.4638 0.2024,4-1|H 0.8725 2.3336 0.5284,4-1|H -1.7972 -0.8232 1.2715,0-1',
  '2-methylolguanidine|C2H7N3O|174875|3d|13|12|O 2.6695 0.2085 0.0014|N 0.2527 0.5487 -8.0E-4|N -2.0476 0.8706 4.0E-4|N -1.3021 -1.283 6.0E-4|C -0.9462 0.0473 -1.0E-4,1-2,2-1,3-1|C 1.3738 -0.3921 -0.0015,0-1,1-1|H 1.3263 -1.0259 -0.8942,5-1|H 1.3246 -1.0298 0.8884,5-1|H -2.9899 0.4957 2.0E-4,2-1|H -1.9472 1.8798 -1.0E-4,2-1|H -2.2769 -1.5633 0.0020,3-1|H -0.6134 -2.0268 8.0E-4,3-1|H 3.319 -0.5153 -2.0E-4,0-1',
  '2-methylolmalononitrile|C4H4N2O|20190782|3d|11|10|O 0.0874 -1.9235 0.7664|N 2.1615 1.1141 0.351|N -2.2197 1.0142 0.3664|C -0.0095 0.0465 -0.6918|C 0.0214 -1.4834 -0.5867,0-1,3-1|C 1.2044 0.644 -0.107,1-3,3-1|C -1.2454 0.5881 -0.0982,2-3,3-1|H -0.0214 0.2975 -1.7607,3-1|H -0.8756 -1.9201 -1.0406,4-1|H 0.8981 -1.8828 -1.1094,4-1|H 0.1062 -2.8955 0.7492,0-1',
  '2-methyloloxyacetic acid methyl ester|C4H8O4|88226|3d|16|15|O 1.3244 0.6535 0.125|O -1.9248 -0.8114 0.1435|O 3.095 -0.7774 -0.5463|O -1.2346 1.3464 -0.2994|C 0.3678 -0.3738 0.2924,0-1|C -1.0012 0.1849 0.0063,1-1,3-2,4-1|C 2.6562 0.2078 0.378,0-1,2-1|C -3.2828 -0.43 -0.0995,1-1|H 0.5592 -1.1878 -0.4142,4-1|H 0.3913 -0.7387 1.3245,4-1|H 2.7496 -0.1694 1.4027,6-1|H 3.3156 1.0744 0.277,6-1|H -3.5922 0.342 0.6115,7-1|H -3.9141 -1.3112 0.0424,7-1|H -3.3985 -0.0771 -1.1288,7-1|H 2.8705 -1.6458 -0.1715,2-1',
  '2-methyloloxyethanol|C3H8O3|3014716|3d|14|13|O -0.6297 0.7715 0.16|O 2.754 -0.5259 -0.1159|O -2.3393 -0.8709 0.2375|C 0.3989 -0.1193 -0.2547,0-1|C 1.7283 0.3758 0.2818,1-1,3-1|C -1.9122 0.3687 -0.3087,0-1,2-1|H 0.2055 -1.1301 0.1231,3-1|H 0.4327 -0.1737 -1.3495,3-1|H 1.7162 0.4502 1.3741,4-1|H 1.9609 1.3707 -0.1111,4-1|H -1.9286 0.3226 -1.4036,5-1|H -2.6297 1.1323 0.0046,5-1|H 2.5492 -1.393 0.2736,1-1|H -2.0469 -1.571 -0.3702,2-1',
  '2-methyloloxyethoxymethanol|C4H10O4|62511|3d|18|17|O 1.6639 0.292 -0.7304|O -1.6639 0.2919 0.7305|O 3.3108 -0.8858 0.505|O -3.3109 -0.8857 -0.5051|C 0.6926 0.3023 0.3087,0-1|C -0.6926 0.3023 -0.3087,1-1,4-1|C 2.9944 0.2914 -0.2239,0-1,2-1|C -2.9944 0.2914 0.224,1-1,3-1|H 0.8048 -0.58 0.9497,4-1|H 0.8228 1.1906 0.9383,4-1|H -0.8048 -0.5798 -0.9498,5-1|H -0.8228 1.1908 -0.9383,5-1|H 3.1744 1.1772 0.396,6-1|H 3.6711 0.3404 -1.0817,6-1|H -3.1743 1.1773 -0.3958,7-1|H -3.6711 0.3405 1.0818,7-1|H 3.0992 -0.7139 1.4382,2-1|H -3.0992 -0.7137 -1.4383,3-1',
  '2-methyloloxypropan-1-ol|C4H10O3|23169844|3d|17|16|O 0.4448 -0.0096 -0.7908|O -1.7761 -1.4953 0.0383|O 2.1134 -0.8795 0.6519|C -0.4058 0.4623 0.253,0-1|C -1.8102 -0.0725 0.0034,1-1,3-1|C -0.3818 1.9832 0.2577,3-1|C 1.8157 0.0114 -0.4135,0-1,2-1|H -0.0662 0.0763 1.222,3-1|H -2.5101 0.2789 0.7679,4-1|H -2.1729 0.2259 -0.9858,4-1|H -0.6027 2.3819 -0.7386,5-1|H -1.1153 2.3852 0.9642,5-1|H 0.5985 2.3738 0.5454,5-1|H 2.1382 1.0182 -0.1346,6-1|H 2.4093 -0.2839 -1.2848,6-1|H -2.6831 -1.8058 -0.1247,1-1|H 2.268 -1.7552 0.259,2-1',
  '2-methylolperoxyethanol|C3H8O4|20645219|3d|15|14|O -0.0167 -0.5076 0.1583|O -1.175 0.3758 0.222,0-1|O 3.493 0.3767 -0.1457|O -3.4914 0.3183 -0.1227|C 1.1074 0.3537 0.0529,0-1|C 2.3686 -0.4854 -0.0196,2-1,4-1|C -2.2858 -0.4317 -0.1452,1-1,3-1|H 1.0147 0.9768 -0.8443,4-1|H 1.1465 1.0227 0.9206,4-1|H 2.3355 -1.1616 -0.8803,5-1|H 2.4811 -1.0952 0.883,5-1|H -2.3871 -1.2518 0.5724,6-1|H -2.1393 -0.8461 -1.1484,6-1|H 4.2821 -0.1898 -0.1895,2-1|H -3.5695 0.7602 -0.9852,3-1',
  '2-methylolprop-1-ene-1,1,3-triol|C4H8O4|21863094|3d|16|15|O -1.681 -1.6713 0.609|O -1.7331 1.6198 -0.6196|O 1.9758 1.1141 0.4292|O 2.0422 -1.0595 -0.4259|C -0.0787 0.0093 0.0065|C -0.8746 -1.1921 -0.4599,0-1,4-1|C -0.9245 1.1756 0.4626,1-1,4-1|C 1.2739 0.0041 -0.0019,2-1,3-1,4-2|H -0.2334 -2.0147 -0.7912,5-1|H -1.5251 -0.9185 -1.2973,5-1|H -0.3169 2.0213 0.7985,6-1|H -1.5745 0.8788 1.2922,6-1|H -2.1898 -2.4259 0.2666,0-1|H -2.275 2.3558 -0.2877,1-1|H 2.9225 0.9135 0.3444,2-1|H 2.9749 -0.8048 -0.3313,3-1',
  '2-methylolprop-1-ene-1,3-diol|C4H8O3|23202176|3d|15|14|O -2.105 0.9626 -0.5163|O -0.512 -2.0781 0.3621|O 2.4616 0.3545 -0.1964|C 0.0856 0.2237 0.0968|C -1.2127 0.8139 0.5806,0-1,3-1|C 0.0199 -1.1321 -0.5557,1-1,3-1|C 1.2625 0.8555 0.2288,2-1,3-2|H -1.0617 1.7995 1.0337,4-1|H -1.6759 0.1618 1.328,4-1|H -0.6317 -1.0953 -1.4353,5-1|H 0.9978 -1.4978 -0.8834,5-1|H 1.3719 1.8287 0.688,6-1|H -2.9313 1.3343 -0.1634,0-1|H -0.5654 -2.9299 -0.104,1-1|H 3.1407 1.0155 0.0246,2-1',
  '2-methylolpropane-1,1,3-triol|C4H10O4|19362146|3d|18|17|O 1.6417 -0.0223 1.1647|O 1.703 -1.3261 -0.7648|O -0.162 2.4474 -0.3816|O -2.3702 -1.1561 0.0217|C -0.2788 0.0152 -0.3499|C 1.2533 -0.0982 -0.2029,0-1,1-1,4-1|C -0.8132 1.3396 0.225,2-1,4-1|C -0.9738 -1.1995 0.2878,3-1,4-1|H -0.5078 0.0026 -1.4245,4-1|H 1.7337 0.7227 -0.7481,5-1|H -0.6498 1.3926 1.3066,6-1|H -1.8872 1.4354 0.0353,6-1|H -0.59 -2.1381 -0.1236,7-1|H -0.8306 -1.2097 1.3735,7-1|H 2.5545 0.3117 1.1845,0-1|H 2.6273 -1.1952 -1.0362,1-1|H -0.5369 3.2518 0.0159,2-1|H -2.7659 -1.9367 0.4455,3-1',
  '2-methylolpropane-1,2,3-triol|C4H10O4|13536814|3d|18|17|O 0.0279 -0.0047 -1.4174|O 2.0879 -1.2421 -0.0175|O -2.1447 -1.1591 0.0036|O 0.0501 2.4319 -0.0225|C -0.0030 4.0E-4 0.0152,0-1|C 1.4464 -0.091 0.5215,1-1,4-1|C -0.7968 -1.2438 0.4396,2-1,4-1|C -0.6678 1.3084 0.4776,3-1,4-1|H 2.0375 0.7753 0.2065,5-1|H 1.4843 -0.154 1.6137,5-1|H -0.3755 -2.1573 0.0065,6-1|H -0.8039 -1.3505 1.5291,6-1|H -1.6876 1.3866 0.0868,7-1|H -0.6994 1.3688 1.5704,7-1|H 0.5193 0.7836 -1.7058,0-1|H 2.0314 -1.1793 -0.9863,1-1|H -2.1317 -1.045 -0.9621,2-1|H -0.4072 3.2279 0.298,3-1',
  '2-methylolpropane-1,3-diol|C4H10O3|78432|3d|17|16|O -2.2295 -0.9679 -0.2322|O 1.9783 -1.4119 -0.2055|O 0.2638 2.4051 -0.2285|C -0.0091 -0.0012 -0.1878|C -1.4579 0.0966 0.3095,0-1,3-1|C 0.6363 -1.3218 0.2575,1-1,3-1|C 0.8181 1.2012 0.287,2-1,3-1|H -0.0232 0.0149 -1.2861,3-1|H -1.9272 1.0379 0.0064,4-1|H -1.5059 0.0303 1.4013,4-1|H 0.0876 -2.186 -0.1306,5-1|H 0.6547 -1.3976 1.3497,5-1|H 1.8516 1.1345 -0.0669,6-1|H 0.827 1.2627 1.3806,6-1|H -2.1981 -0.8891 -1.2009,0-1|H 1.9566 -1.3501 -1.1757,1-1|H 0.8143 3.1362 0.1002,2-1',
  '2-methyloximinomalononitrile|C4H3N3O|12474891|3d|11|10|O -1.8027 0.1365 5.0E-4|N -0.5757 0.8178 -6.0E-4,0-1|N 2.7257 1.2212 5.0E-4|N 0.1119 -2.5615 2.0E-4|C -2.8431 1.102 2.0E-4,0-1|C 0.4335 0.0122 -5.0E-4,1-2|C 1.6985 0.6814 -2.0E-4,2-3,5-1|C 0.2519 -1.4096 -1.0E-4,3-3,5-1|H -3.8023 0.5776 9.0E-4,4-1|H -2.784 1.725 -0.8976,4-1|H -2.7833 1.7264 0.897,4-1',
  '2-methyloximinopropane-1,3-diol|C4H9NO3|19601814|3d|17|16|O 2.4386 0.7372 0.622|O 0.8815 -1.8893 0.4908|O -1.8335 -0.2289 -0.056|N -0.8313 0.7476 -0.0014,2-1|C 0.3209 0.2607 -0.3494,3-2|C 1.5126 1.1925 -0.3431,0-1,4-1|C 0.5692 -1.1922 -0.6981,1-1,4-1|C -3.058 0.3725 0.3352,2-1|H 1.2034 2.2124 -0.0966,5-1|H 1.9812 1.1805 -1.3315,5-1|H 1.4187 -1.2588 -1.3849,6-1|H -0.2994 -1.6498 -1.1776,6-1|H 3.2179 1.3161 0.5675,0-1|H 1.1172 -2.798 0.2375,1-1|H -3.8448 -0.3854 0.2946,7-1|H -3.3184 1.1861 -0.349,7-1|H -2.9865 0.75 1.36,7-1',
  '2-methyloximinopropionamide|C4H8N2O2|275317|3d|16|15|O 2.0344 -0.2235 0.0172|O -2.0785 0.4538 -1.1341|N 0.8183 0.4694 -0.041,0-1|N -2.0409 0.5322 1.1922|C -0.1779 -0.3572 -0.025,2-2|C -0.0944 -1.855 0.0483,4-1|C -1.5478 0.2513 -0.0545,1-2,3-1,4-1|C 3.0867 0.729 -0.0032,0-1|H 0.5296 -2.2313 -0.7669,5-1|H 0.3416 -2.1483 1.0072,5-1|H -1.0891 -2.3004 -0.039,5-1|H -1.5183 0.3331 2.0395,3-1|H -2.9563 0.9535 1.3101,3-1|H 3.0548 1.3118 -0.929,7-1|H 4.039 0.1941 0.0421,7-1|H 3.0154 1.3937 0.8634,7-1',
  '2-methylperoxyacetic acid|C3H6O4|19024186|3d|13|12|O -0.845 -0.2714 0.1219|O -2.0537 0.5431 0.1617,0-1|O 2.5669 0.7888 -0.1251|O 1.6735 -1.2996 0.0416|C 0.2288 0.654 0.0357,0-1|C 1.5365 -0.0867 -0.0117,2-1,3-2,4-1|C -3.1069 -0.3282 -0.2242,1-1|H 0.1214 1.244 -0.8802,4-1|H 0.2193 1.3009 0.9187,4-1|H -4.0449 0.2325 -0.212,6-1|H -3.1818 -1.1617 0.4801,6-1|H -2.931 -0.7045 -1.2361,6-1|H 3.434 0.3312 -0.1588,2-1',
  '2-methylperoxyacetonitrile|C3H5NO2|20577933|3d|11|10|O -0.5367 -0.271 0.1664|O -1.7938 0.4638 0.0901,0-1|N 2.8476 -0.428 6.0E-4|C 0.4767 0.6907 -0.0889,0-1|C -2.7925 -0.5217 -0.1295,1-1|C 1.7987 0.0663 -0.0389,2-3,3-1|H 0.4105 1.4867 0.6609,3-1|H 0.3089 1.1321 -1.0774,3-1|H -3.7636 -0.0249 -0.1952,4-1|H -2.8112 -1.2297 0.7042,4-1|H -2.5991 -1.0496 -1.0678,4-1',
  '2-methylperoxyacrylic acid|C4H6O3|12429658|3d|13|12|O -1.1895 -0.766 -1.0E-4|O -0.6238 1.4666 1.0E-4|O -2.5278 -0.1974 0,0-1|C 1.0974 -0.1848 1.0E-4|C 2.1455 0.8884 -2.0E-4,3-1|C -0.3198 0.2805 1.0E-4,0-1,1-2,3-1|C 1.418 -1.4873 1.0E-4,3-2|H 3.1594 0.4739 -4.0E-4,4-1|H 2.0461 1.5199 -0.8893,4-1|H 2.0464 1.52 0.8889,4-1|H 2.4573 -1.8017 -1.0E-4,6-1|H 0.6792 -2.2807 2.0E-4,6-1|H -2.6824 -0.3059 0.954,2-1',
  '2-methylperoxyprop-1-ene|C4H8O2|20032845|3d|14|13|O 0.2948 -0.5043 -0.4709|O 1.212 0.0337 0.5165,0-1|C -0.9515 -0.0415 -0.0959,0-1|C -1.1192 1.4433 -0.0536,2-1|C -1.9273 -0.9061 0.203,2-2|C 2.4913 -0.0251 -0.0992,1-1|H -0.5473 1.8814 0.7703,3-1|H -0.774 1.8897 -0.9919,3-1|H -2.1679 1.7292 0.0813,3-1|H 3.2325 0.3682 0.6011,5-1|H 2.5004 0.5865 -1.0061,5-1|H 2.7454 -1.0614 -0.3402,5-1|H -1.757 -1.9766 0.1572,4-1|H -2.9132 -0.565 0.5001,4-1',
  '2-methylperoxyprop-2-en-1-ol|C4H8O3|23524224|3d|15|14|O 0.539 -0.5031 -0.5705|O 1.434 -0.1721 0.5224,0-1|O -1.2092 1.7738 -0.3942|C -1.201 0.7581 0.6,2-1|C -0.7237 -0.5226 -0.0093,0-1,3-1|C -1.4555 -1.6419 -0.0451,4-2|C 2.6164 0.3077 -0.1032,1-1|H -0.553 1.0739 1.4233,3-1|H -2.2192 0.6607 0.992,3-1|H -1.0694 -2.5457 -0.5045,5-1|H -2.4517 -1.6801 0.3821,5-1|H 3.3369 0.5746 0.674,6-1|H 2.3916 1.197 -0.6993,6-1|H 3.0496 -0.4717 -0.7367,6-1|H -1.5201 2.5898 0.0337,2-1',
  '2-methylperoxypropan-2-ol|C4H10O3|20347882|3d|17|16|O -0.4611 -0.5391 -0.405|O 0.9345 0.1111 1.4061|O -1.4729 0.1028 0.4274,0-1|C 0.8026 0.0090 -0.0112,0-1,1-1|C 1.8669 -0.9784 -0.4838,3-1|C 1.0274 1.372 -0.6651,3-1|C -2.6974 -0.0774 -0.2684,2-1|H 1.6979 -1.9706 -0.0484,4-1|H 2.8711 -0.659 -0.1849,4-1|H 1.84 -1.101 -1.5721,4-1|H 2.0104 1.7799 -0.4076,5-1|H 0.2797 2.0911 -0.3124,5-1|H 0.9315 1.3126 -1.7541,5-1|H 1.1745 -0.7615 1.7604,1-1|H -3.4992 0.3861 0.3118,6-1|H -2.9117 -1.1439 -0.382,6-1|H -2.6456 0.4032 -1.2498,6-1',
  '2-methylperoxypropane|C4H10O2|14496912|3d|16|15|O 0.2729 -0.5682 -0.1701|O 1.3275 0.3131 0.3137,0-1|C -0.9387 -0.0071 0.3258,0-1|C -1.0946 1.4058 -0.2156,2-1|C -2.1041 -0.8991 -0.0741,2-1|C 2.5369 -0.2445 -0.1798,1-1|H -0.8854 0.0225 1.421,2-1|H -2.0668 1.8266 0.0607,3-1|H -0.3238 2.0795 0.1726,3-1|H -1.0073 1.4183 -1.3077,3-1|H -3.0533 -0.5116 0.3081,4-1|H -1.9584 -1.913 0.3137,4-1|H -2.1731 -0.9866 -1.164,4-1|H 2.523 -0.2629 -1.2734,5-1|H 2.6714 -1.2566 0.2126,5-1|H 3.3697 0.3795 0.1543,5-1',
  '2-methylperoxypropionaldehyde|C4H8O3|21355715|3d|15|14|O 0.4372 -0.407 -0.0984|O 1.7085 0.0018 0.4888,0-1|O -2.0737 -1.2209 -0.27|C -0.5174 0.524 0.383,0-1|C -0.3857 1.8128 -0.4068,3-1|C -1.8775 -0.1174 0.2288,2-2,3-1|C 2.7085 -0.5933 -0.3253,1-1|H -0.3665 0.7015 1.4544,3-1|H -0.5013 1.6254 -1.4804,4-1|H 0.6006 2.2665 -0.2662,4-1|H -1.1482 2.5384 -0.1063,4-1|H -2.7232 0.4794 0.6128,5-1|H 3.6893 -0.3193 0.0713,6-1|H 2.6245 -0.2249 -1.3519,6-1|H 2.6088 -1.6824 -0.3065,6-1',
  '2-methylperoxypropionic acid|C4H8O3|12480858|3d|15|14|O -1.2564 0.6379 0.4934|O -0.548 -1.1783 -0.7442|O -2.5534 0.1362 0.0697,0-1|C 1.0669 0.2655 0.366|C 2.017 -0.9199 0.5149,3-1|C 1.5935 1.262 -0.6599,3-1|C -0.3196 -0.2034 -0.0399,0-1,1-2,3-1|H 0.9918 0.7531 1.346,3-1|H 2.159 -1.4427 -0.4375,4-1|H 1.622 -1.6459 1.2339,4-1|H 2.9986 -0.5897 0.8702,4-1|H 1.6732 0.8057 -1.6529,5-1|H 2.5828 1.6331 -0.3731,5-1|H 0.9213 2.1225 -0.7479,5-1|H -2.669 0.7646 -0.6635,2-1',
  '2-methylphosphinoacetic acid methyl ester|C4H9O2P|20641112|3d|16|15|P 2.2682 0.3578 -0.6307|O -1.6859 0.6037 0.2976|O -0.4917 -1.1634 -0.5807|C 0.5953 0.9557 -0.0949,0-1|C -0.5592 -0.0135 -0.1687,1-1,2-2,3-1|C 2.7475 -0.5461 0.8882,0-1|C -2.8742 -0.1942 0.2893,1-1|H 0.3453 1.8023 -0.7445,3-1|H 0.6689 1.3268 0.9332,3-1|H 2.9896 1.5482 -0.3766,0-1|H 2.137 -1.4446 1.0157,5-1|H 2.6328 0.0786 1.7787,5-1|H 3.7951 -0.8548 0.827,5-1|H -3.6938 0.4126 0.6832,6-1|H -2.746 -1.0709 0.9313,6-1|H -3.1204 -0.4959 -0.7333,6-1',
  '2-methylphosphinoacetic acid|C3H7O2P|21270536|3d|13|12|P -1.5745 0.7085 0.0504|O 2.1242 -0.9771 0.0351|O 1.4814 1.2019 -0.0218|C -0.2132 -0.518 -0.0358,0-1|C -3.014 -0.4268 -0.015,0-1|C 1.1962 0.0114 -0.013,1-1,2-2,3-1|H -0.3273 -1.1125 -0.9487,3-1|H -0.3151 -1.1877 0.8259,3-1|H -1.5672 1.1175 -1.3042,0-1|H -3.0877 -1.0109 0.9068,4-1|H -2.9342 -1.119 -0.8581,4-1|H -3.9394 0.1445 -0.1315,4-1|H 3.0379 -0.6208 0.057,1-1',
  '2-methylphosphinoethanol|C3H9OP|21363171|3d|14|13|P -1.0297 0.62 -0.3987|O 2.0143 0.6905 0.3091|C 0.0928 -0.7548 0.132,0-1|C 1.5378 -0.5143 -0.2785,1-1,2-1|C -2.6153 -0.0415 0.236,0-1|H 0.0364 -0.82 1.2245,2-1|H -0.2604 -1.7036 -0.2844,2-1|H 1.635 -0.4317 -1.3665,3-1|H 2.1688 -1.3395 0.0669,3-1|H -1.1736 0.2455 -1.7557,0-1|H -2.6302 -0.0291 1.3296,4-1|H -2.7798 -1.0694 -0.1,4-1|H -3.4494 0.5687 -0.1222,4-1|H 2.9389 0.7982 0.028,1-1',
  '2-methylphosphinopropionic acid|C4H9O2P|21270540|3d|16|15|P -1.823 0.5023 0.3094|O 1.8363 -0.6711 -0.8697|O 0.8769 -1.0148 1.156|C -0.0645 0.675 -0.3304,0-1|C 0.4861 2.0356 0.0953,3-1|C 0.908 -0.4149 0.0894,1-1,2-2,3-1|C -2.2198 -1.1121 -0.4499,0-1|H -0.143 0.6453 -1.4244,3-1|H 0.5589 2.1182 1.1864,4-1|H 1.4938 2.1875 -0.3078,4-1|H -0.1425 2.8574 -0.2658,4-1|H -2.4523 1.3418 -0.6402,0-1|H -1.6831 -1.9257 0.0463,6-1|H -1.9652 -1.129 -1.5136,6-1|H -3.291 -1.3154 -0.3597,6-1|H 2.4588 -1.3781 -0.5959,1-1',
  '2-methylprop-1-en-1-ol|C4H8O|123540|3d|13|12|O -1.965 0.0186 1.0E-4|C 0.4304 0.0188 -2.0E-4|C 1.7197 0.7883 1.0E-4,1-1|C 0.5674 -1.4763 0,1-1|C -0.7525 0.6505 0,0-1,1-2|H 2.3096 0.5413 -0.8886,2-1|H 1.5546 1.8711 2.0E-4,2-1|H 2.3093 0.5411 0.8889,2-1|H 1.1163 -1.8054 0.8884,3-1|H -0.3997 -1.9885 1.0E-4,3-1|H 1.1164 -1.8056 -0.8882,3-1|H -0.8605 1.7268 0,4-1|H -2.6476 0.7122 2.0E-4,0-1',
  '2-methylprop-1-en-1-one oxime|C4H7NO|21801061|3d|13|12|O -2.3514 -0.4587 5.0E-4|N -1.4959 0.645 -2.0E-4,0-1|C 0.8898 -0.0268 -5.0E-4|C 1.3235 -1.4645 0,2-1|C 2.0024 0.9825 6.0E-4,2-1|C -0.3684 0.3225 -4.0E-4,1-2,2-2|H 1.9265 -1.681 -0.8876,3-1|H 0.4662 -2.1464 -0.0018,3-1|H 1.9231 -1.6813 0.8899,3-1|H 2.628 0.8589 0.8904,4-1|H 1.6186 2.0084 -8.0E-4,4-1|H 2.6308 0.8577 -0.8872,4-1|H -3.2244 -0.0306 6.0E-4,0-1',
  '2-methylprop-1-en-1-one|C4H6O|136395|3d|11|10|O 2.0444 -1.0E-4 -1.0E-4|C -0.4364 1.0E-4 3.0E-4|C -1.2381 1.2697 -1.0E-4,1-1|C -1.2382 -1.2697 -1.0E-4,1-1|C 0.8684 0 1.0E-4,0-2,1-2|H -1.8748 1.3181 -0.8894,2-1|H -1.8763 1.3179 0.8881,2-1|H -0.5938 2.1555 5.0E-4,2-1|H -0.5939 -2.1555 5.0E-4,3-1|H -1.8749 -1.3181 -0.8894,3-1|H -1.8764 -1.3179 0.8881,3-1',
  '2-methylprop-1-ene-1,1,3-triol|C4H8O3|21845197|3d|15|14|O -2.3691 0.4062 -0.5356|O 1.2869 1.5489 0.0356|O 2.1129 -0.6494 -0.2596|C -0.1953 -0.3009 0.1741|C -1.382 0.5813 0.4729,0-1,3-1|C -0.4989 -1.7768 0.1271,3-1|C 1.0456 0.1907 -0.0145,1-1,2-1,3-2|H -1.8169 0.3047 1.4393,4-1|H -1.1235 1.6436 0.5113,4-1|H -0.9621 -2.0958 1.0668,5-1|H -1.1894 -1.9994 -0.6928,5-1|H 0.3936 -2.3924 -0.0206,5-1|H -3.1271 0.9652 -0.2933,0-1|H 2.237 1.6764 -0.1242,1-1|H 2.9004 -0.089 -0.3613,2-1',
  '2-methylprop-1-ene-1,1-diol|C4H8O2|12322823|3d|14|13|O -1.4917 -1.1302 -0.0019|O -1.3928 1.2053 0.0037|C 0.6428 -0.0064 -0.0019|C 1.5181 1.2204 -0.0017,2-1|C 1.4321 -1.2936 0.0035,2-1|C -0.7085 0.0045 -0.0017,0-1,1-1,2-2|H 2.1763 1.2155 0.8734,3-1|H 2.1371 1.2465 -0.9045,3-1|H 0.9375 2.1475 0.0277,3-1|H 1.8106 -1.4968 1.0104,4-1|H 2.2921 -1.209 -0.671,4-1|H 0.8711 -2.165 -0.3415,4-1|H -0.9483 -1.9098 0.1871,0-1|H -2.3368 0.9691 0.0051,1-1',
  '2-methylprop-1-ene|C4H7|139898|2d|11|10|C 2.866 0.25|C 3.732 0.75,0-1|C 2.0 0.75,0-1|C 2.866 -0.75,0-2|H 4.042 0.2131,1-1|H 4.269 1.06,1-1|H 3.422 1.2869,1-1|H 2.0 1.37,2-1|H 1.4631 0.44,2-1|H 2.3291 -1.06,3-1|H 3.403 -1.06,3-1',
  '2-methylprop-1-enylamine|C4H9N|12400994|3d|14|13|N -2.0126 0.0045 -3.0E-4|C 0.4371 0.017 3.0E-4|C 1.6795 0.8637 -3.0E-4,1-1|C 0.6786 -1.4658 0,1-1|C -0.7826 0.5806 3.0E-4,0-1,1-2|H 2.2831 0.6519 0.8883,2-1|H 1.4525 1.9351 -4.0E-4,2-1|H 2.2826 0.6516 -0.8892,2-1|H 1.2499 -1.7542 -0.8886,3-1|H -0.245 -2.051 9.0E-4,3-1|H 1.2516 -1.7542 0.8874,3-1|H -0.8759 1.6624 3.0E-4,4-1|H -2.1117 -1.0019 -2.0E-4,0-1|H -2.8373 0.5918 1.0E-4,0-1',
  '2-methylprop-1-enylhydrazine|C4H10N2|534012|3d|16|15|N -1.4519 -0.3925 0.0262|N -2.658 0.2596 -0.0275,0-1|C 0.9593 0.0398 0.0013|C 2.0382 1.0868 -0.0060,2-1|C 1.4513 -1.3797 -0.0123,2-1|C -0.3388 0.386 0.0182,0-1,2-2|H 2.6788 0.9769 0.8752,3-1|H 1.6331 2.1042 0.0029,3-1|H 2.6591 0.9846 -0.9021,3-1|H 2.0466 -1.5637 -0.9127,4-1|H 0.6408 -2.1136 0.0025,4-1|H 2.0814 -1.5685 0.8633,4-1|H -0.5767 1.4486 0.034,5-1|H -1.3958 -1.3979 -0.067,0-1|H -3.3404 -0.2743 0.5092,1-1|H -2.9913 0.2514 -0.9908,1-1',
  '2-methylprop-1-enylideneamine|C4H7N|15209147|3d|12|11|N 2.0419 3.0E-4 0|C -0.4356 0 -1.0E-4|C -1.2391 1.2691 0,1-1|C -1.2367 -1.2704 0,1-1|C 0.8696 0.0010 0,0-2,1-2|H -0.5959 2.1557 -2.0E-4,2-1|H -1.8768 1.3164 -0.8886,2-1|H -1.8764 1.3165 0.889,2-1|H -1.8743 -1.3189 -0.8885,3-1|H -0.5921 -2.1559 -2.0E-4,3-1|H -1.874 -1.3189 0.8889,3-1|H 2.4196 0.9544 3.0E-4,0-1',
  '2-methylprop-1-enylphosphine|C4H9P|19826654|3d|14|13|P -2.3285 -0.0143 0.0019|C 0.5052 0.0214 0|C 1.8264 0.7484 0.0016,1-1|C 0.6402 -1.478 -6.0E-4,1-1|C -0.6433 0.7226 -0.0029,0-1,1-2|H 2.4037 0.4831 0.8936,2-1|H 1.7059 1.8369 -0.0032,2-1|H 2.4094 0.4759 -0.8843,2-1|H 1.1591 -1.8063 -0.9075,3-1|H -0.3117 -2.0113 0.0426,3-1|H 1.2277 -1.8004 0.8659,3-1|H -0.5879 1.808 0.0022,4-1|H -2.1479 -1.0006 -0.9967,0-1|H -3.0034 0.9875 -0.7349,0-1',
  '2-methylprop-2-en-1-ol|C4H8O|10557|3d|13|12|O -1.8407 0.0609 -0.3914|C 0.4989 -0.0541 0.0783|C -0.8793 -0.4655 0.5132,0-1,1-1|C 0.7831 1.4196 0.0314,1-1|C 1.438 -0.9609 -0.2315,1-2|H -1.0017 -1.553 0.5503,2-1|H -1.0946 -0.0717 1.5117,2-1|H 0.6033 1.8718 1.0121,3-1|H 0.138 1.9125 -0.7029,3-1|H 1.8217 1.63 -0.2454,3-1|H 1.2313 -2.025 -0.188,4-1|H 2.4348 -0.6604 -0.5368,4-1|H -1.6615 -0.3212 -1.2677,0-1',
  '2-methylprop-2-ene-1,1-diol|C4H8O2|5242170|3d|14|13|O 1.3556 0.0379 1.1719|O 1.3556 0.0383 -1.1719|C -0.7182 -0.0556 0|C 0.731 -0.4721 -1.0E-4,0-1,1-1,2-1|C -1.0192 1.4174 2.0E-4,2-1|C -1.7049 -0.9658 -1.0E-4,2-2|H 0.8248 -1.5648 -3.0E-4,3-1|H -0.5959 1.8961 0.8889,4-1|H -2.0962 1.6168 2.0E-4,4-1|H -0.5959 1.8964 -0.8884,4-1|H -1.4927 -2.0298 -3.0E-4,5-1|H -2.7483 -0.6685 -1.0E-4,5-1|H 2.0984 -0.5535 1.3816,0-1|H 2.0983 -0.553 -1.3818,1-1',
  '2-methylprop-2-enehydroxamic acid|C4H7NO2|179668|3d|14|13|O 0.6271 -1.5152 0.0010|O 2.5587 0.3398 -9.0E-4|N 1.2056 0.709 0,1-1|C -1.1311 0.1027 -0.0015|C -1.5042 1.5543 0.0011,3-1|C 0.307 -0.3276 9.0E-4,0-2,2-1,3-1|C -2.0631 -0.863 -7.0E-4,3-2|H -1.1232 2.0524 -0.8963,4-1|H -2.5903 1.6972 0.0159,4-1|H -1.099 2.0561 0.8859,4-1|H -3.1204 -0.6161 -5.0E-4,6-1|H -1.8161 -1.9193 -6.0E-4,6-1|H 1.0099 1.6991 -0.0868,2-1|H 2.7545 0.4044 0.9493,1-1',
  '2-methylprop-2-enylideneamine|C4H7N|12516994|3d|12|11|N -1.9482 -0.0714 1.0E-4|C 0.5297 0.0267 1.0E-4|C 0.7205 -1.4546 -1.0E-4,1-1|C -0.8423 0.5938 -1.0E-4,0-2,1-1|C 1.5404 0.9056 0,1-2|H 0.2599 -1.8987 -0.8885,2-1|H 1.7801 -1.7313 -2.0E-4,2-1|H 0.2602 -1.8989 0.8885,2-1|H -0.9066 1.6965 -4.0E-4,3-1|H 2.5717 0.5672 0,4-1|H 1.3778 1.9785 -1.0E-4,4-1|H -2.7403 0.5808 -2.0E-4,0-1',
  '2-methylpropan-1-ol|C4H10O|6560|3d|15|14|O 1.9594 0.0117 0.1234|C -0.4504 -5.0E-4 0.3254|C 0.7828 -0.6763 -0.2805,0-1,1-1|C -0.5784 1.45 -0.1446,1-1|C -1.7133 -0.785 -0.0237,1-1|H -0.3371 0.0176 1.4168,1-1|H 0.8604 -1.7134 0.0623,2-1|H 0.7368 -0.6727 -1.3749,2-1|H -1.4652 1.9218 0.2923,3-1|H -0.6678 1.5073 -1.2347,3-1|H 0.2919 2.0423 0.1559,3-1|H -2.596 -0.325 0.4329,4-1|H -1.6455 -1.8143 0.344,4-1|H -1.8724 -0.8217 -1.1068,4-1|H 2.7132 -0.4505 -0.2812,0-1',
  '2-methylpropan-2-ol|C4H10O|6386|3d|15|14|O 1.0E-4 0.0886 1.4263|C -1.0E-4 -0.0042 0.0012,0-1|C -1.274 -0.7243 -0.4388,1-1|C 0.0316 1.4186 -0.5526,1-1|C 1.2423 -0.7788 -0.4361,1-1|H -2.1666 -0.1866 -0.0991,2-1|H -1.3246 -0.8252 -1.5278,2-1|H -1.3276 -1.7245 0.0059,2-1|H 0.9155 1.9576 -0.1927,3-1|H -0.839 1.9921 -0.2141,3-1|H 0.0439 1.4248 -1.6474,3-1|H 1.2468 -1.7838 7.0E-4,4-1|H 1.2975 -0.8731 -1.5255,4-1|H 2.1543 -0.2842 -0.0826,4-1|H -0.7978 0.5741 1.6975,0-1',
  '2-methylpropane-1,1,1-triol|C4H10O3|19842910|3d|17|16|O 1.2797 1.1782 0.5065|O 0.6895 -0.0107 -1.4382|O 1.2853 -1.1674 0.5242|C -0.805 0 0.4506|C 0.6743 0 -0.0158,0-1,1-1,2-1,3-1|C -1.5619 -1.2512 -0.0137,3-1|C -1.5619 1.2511 -0.0138,3-1|H -0.8149 4.0E-4 1.5493,3-1|H -1.6099 -1.3104 -1.106,5-1|H -1.085 -2.1643 0.3564,5-1|H -2.5896 -1.2425 0.3658,5-1|H -1.6051 1.3126 -1.1063,6-1|H -1.0885 2.1644 0.3605,6-1|H -2.5912 1.2399 0.3612,6-1|H 2.2066 1.1662 0.2144,0-1|H 1.6238 -0.0106 -1.7057,1-1|H 2.2122 -1.1554 0.232,2-1',
  '2-methylpropane-1,1,2,3-tetrol|C4H10O4|18980832|3d|18|17|O 0.6318 0.5103 -1.4894|O -1.6705 1.3114 -0.0534|O -1.7838 -0.8193 0.8954|O 2.3429 0.4239 0.7264|C 0.2246 -0.1844 -0.3036,0-1|C -1.3101 -0.0549 -0.2096,1-1,2-1,4-1|C 0.9298 0.4672 0.8987,3-1,4-1|C 0.6354 -1.6542 -0.4645,4-1|H -1.7712 -0.4273 -1.1328,5-1|H 0.6573 1.524 0.9859,6-1|H 0.6776 -0.0436 1.8337,6-1|H 1.7089 -1.7465 -0.6646,7-1|H 0.1262 -2.1058 -1.3237,7-1|H 0.4007 -2.2438 0.4274,7-1|H 1.6017 0.4622 -1.5437,0-1|H -2.5798 1.4074 -0.384,1-1|H -2.7068 -1.0559 0.7031,2-1|H 2.7385 0.8453 1.5085,3-1',
  '2-methylpropane-1,1,2-triol|C4H10O3|22500679|3d|17|16|O 1.2054 -1.1761 -0.6216|O -1.502 1.223 0.0974|O -1.6016 -1.1063 -0.0445|C 0.6151 -0.0203 -0.0192,0-1|C -0.8725 0.0562 -0.4225,1-1,2-1,3-1|C 1.3915 1.2151 -0.4851,3-1|C 0.764 -0.1917 1.4954,3-1|H -0.9165 0.1103 -1.5182,4-1|H 1.3278 1.3221 -1.5739,5-1|H 2.4572 1.1223 -0.2462,5-1|H 1.0151 2.1332 -0.023,5-1|H 0.2866 -1.1166 1.8382,6-1|H 0.3279 0.649 2.0445,6-1|H 1.8204 -0.2718 1.7779,6-1|H 2.1438 -1.2046 -0.3679,0-1|H -2.2083 1.469 -0.5236,1-1|H -2.3312 -1.2077 -0.6789,2-1',
  '2-methylpropane-1,1,3-triol|C4H10O3|22255872|3d|17|16|O 0.9459 -0.8607 -1.22|O 1.9651 -0.3436 0.8215|O -2.1537 -0.8868 0.3597|C -0.2202 0.5703 0.356|C 0.7339 -0.627 0.1661,0-1,1-1,3-1|C -1.6133 0.2916 -0.2232,2-1,3-1|C 0.3424 1.8562 -0.26,3-1|H -0.3206 0.7346 1.4374,3-1|H 0.3031 -1.5273 0.6187,4-1|H -2.2921 1.1231 -0.0058,5-1|H -1.5724 0.1527 -1.3088,5-1|H 0.4624 1.7647 -1.3446,6-1|H 1.3171 2.1079 0.17,6-1|H -0.3292 2.7001 -0.0679,6-1|H 1.195 -1.7953 -1.3176,0-1|H 2.3774 -1.1974 1.0367,1-1|H -3.0336 -1.0212 -0.032,2-1',
  '2-methylpropane-1,1-diol|C4H10O2|18362353|3d|16|15|O 1.4247 -1.1674 -0.067|O 1.4376 1.1624 -0.0995|C -0.6698 0.0058 -0.3098|C 0.7287 0.0071 0.332,0-1,1-1,2-1|C -1.469 1.2498 0.0871,2-1|C -1.4523 -1.2578 0.0572,2-1|H -0.5523 0.0195 -1.4016,2-1|H 0.6442 0.022 1.4253,3-1|H -1.6044 1.303 1.1727,4-1|H -0.9648 2.1656 -0.2376,4-1|H -2.4609 1.2385 -0.3772,4-1|H -1.5766 -1.3445 1.142,5-1|H -0.9437 -2.159 -0.3,5-1|H -2.4489 -1.2427 -0.397,5-1|H 2.0977 -1.3447 0.6118,0-1|H 2.1125 1.351 0.5743,1-1',
  '2-methylpropane-1,2,3-triol|C4H10O3|345901|3d|17|16|O -0.048 0.3424 -1.424|O 2.0936 -0.9035 -0.0033|O -2.1147 -0.8534 9.0E-4|C 0.0076 0.3389 0.0058,0-1|C 1.4818 0.3048 0.4339,1-1,3-1|C -0.7881 -0.8749 0.505,2-1,3-1|C -0.6321 1.6458 0.4818,3-1|H 1.576 0.3632 1.5234,4-1|H 2.0359 1.1339 -0.0193,4-1|H -0.8338 -0.896 1.5986,5-1|H -0.3366 -1.8131 0.1655,5-1|H -0.0811 2.5115 0.096,6-1|H -0.6531 1.7086 1.5746,6-1|H -1.6569 1.7474 0.1072,6-1|H 0.3902 -0.4668 -1.7389,0-1|H 3.0201 -0.8765 0.2905,1-1|H -2.0575 -0.8137 -0.969,2-1',
  '2-methylpropane-1,2-diol|C4H10O2|68410|3d|16|15|O -0.4199 0.0607 1.4241|O 2.0274 -8.0E-4 0.0146|C -0.4018 0.0051 -0.0047,0-1|C 0.8857 0.6696 -0.5078,1-1,2-1|C -0.4392 -1.4656 -0.4237,2-1|C -1.6521 0.731 -0.5025,2-1|H 0.9462 0.6495 -1.6006,3-1|H 0.9419 1.7125 -0.1774,3-1|H -1.3584 -1.948 -0.0712,4-1|H -0.3911 -1.5755 -1.5121,4-1|H 0.3875 -2.0297 0.0222,4-1|H -1.6589 1.7712 -0.1573,5-1|H -2.5631 0.2669 -0.1077,5-1|H -1.7081 0.729 -1.5959,5-1|H -1.2261 -0.3864 1.7339,0-1|H 1.9526 0.0108 0.9841,1-1',
  '2-methylpropane-1,3-diol|C4H10O2|75103|3d|16|15|O -2.086 -0.8397 0.1299|O 2.0867 -0.8416 0.1517|C 0.0015 0.3776 0.2834|C -1.4641 0.4032 -0.1707,0-1,2-1|C 0.7566 -0.7955 -0.3481,1-1,2-1|C 0.7053 1.696 -0.0462,2-1|H 0.0312 0.2447 1.373,2-1|H -1.5384 0.5646 -1.2511,3-1|H -2.0201 1.2012 0.3322,3-1|H 0.279 -1.75 -0.1051,4-1|H 0.7985 -0.6956 -1.4382,4-1|H 1.7269 1.7138 0.3468,5-1|H 0.7532 1.8604 -1.1281,5-1|H 0.1675 2.5399 0.3991,5-1|H -2.0306 -0.969 1.0921,0-1|H 2.5269 -1.595 -0.2772,1-1',
  '2-methylpropanedihydroxamic acid|C4H8N2O4|24205105|3d|18|17|O 1.5325 -0.5611 -1.2336|O -1.5415 -0.5813 -1.2132|O 3.2326 1.1695 -0.0444|O -3.2238 1.1802 -0.0494|N 2.0564 0.7521 0.5924,2-1|N -2.0353 0.787 0.5802,3-1|C 0.0022 -0.5025 0.6453|C -0.0327 -2.0003 0.946,6-1|C 1.2724 -0.1297 -0.1126,0-2,4-1,6-1|C -1.2628 -0.1138 -0.1108,1-2,5-1,6-1|H 0.0045 0.0154 1.6134,6-1|H -0.0311 -2.5934 0.0244,7-1|H 0.8434 -2.2986 1.5316,7-1|H -0.9324 -2.2658 1.5113,7-1|H 1.9344 1.0331 1.5584,4-1|H -1.7784 1.2827 1.426,5-1|H 2.9279 2.0048 -0.4377,2-1|H -3.8511 0.5663 0.3687,3-1',
  '2-methylpropanehydroxamic acid|C4H9NO2|12735404|3d|16|15|O 0.4724 -0.1577 -1.395|O 2.6338 0.0244 0.2096|N 1.3347 0.088 0.7307,1-1|C -1.0644 0.0515 0.4683|C -1.8569 1.2529 -0.0419,3-1|C -1.8339 -1.2429 0.2125,3-1|C 0.3143 -0.0163 -0.1842,0-2,2-1,3-1|H -0.9466 0.1627 1.5536,3-1|H -2.8278 1.3238 0.459,4-1|H -2.0323 1.1856 -1.1212,4-1|H -1.3085 2.1827 0.144,4-1|H -2.8036 -1.2288 0.7207,5-1|H -1.2697 -2.1068 0.5804,5-1|H -2.0113 -1.3976 -0.8576,5-1|H 1.2456 0.3278 1.7114,2-1|H 2.8258 -0.9196 0.3413,1-1',
  '2-methylpropane|C4H9|137103|2d|13|12|C 2.866 0.25|C 3.732 0.75,0-1|C 2.0 0.75,0-1|C 2.866 -0.75,0-1|H 4.042 0.2131,1-1|H 4.269 1.06,1-1|H 3.422 1.2869,1-1|H 2.31 1.2869,2-1|H 1.4631 1.06,2-1|H 1.69 0.2131,2-1|H 2.246 -0.75,3-1|H 2.866 -1.37,3-1|H 3.486 -0.75,3-1',
  '2-methylpropionaldehyde|C4H8O|6561|3d|13|12|O -1.8077 -0.0099 0.2711|C 0.5259 -0.0067 -0.4179|C 1.5409 0.8778 0.2962,1-1|C 0.6006 -1.4431 0.0855,1-1|C -0.8597 0.5819 -0.235,0-2,1-1|H 0.7337 0.0031 -1.4943,1-1|H 1.4999 1.9047 -0.0832,2-1|H 2.5591 0.5036 0.1479,2-1|H 1.344 0.9185 1.3734,2-1|H 1.5976 -1.8636 -0.0817,3-1|H -0.1245 -2.0773 -0.4362,3-1|H 0.3807 -1.5031 1.1572,3-1|H -0.9868 1.6104 -0.6161,4-1',
  '2-methylpropionaldoxime|C4H9NO|9023|3d|15|14|O 2.5855 2.0E-4 0.2944|N 1.4399 -4.0E-4 -0.505,0-1|C -0.9888 0 -0.3193|C -1.7195 1.258 0.1325,2-1|C -1.7202 -1.2577 0.1327,2-1|C 0.4031 -1.0E-4 0.2646,1-2,2-1|H -0.9143 -2.0E-4 -1.4131,2-1|H -1.8068 1.3008 1.224,3-1|H -1.1804 2.1562 -0.1884,3-1|H -2.7279 1.2974 -0.2922,3-1|H -2.7285 -1.2966 -0.292,4-1|H -1.1816 -2.1561 -0.1881,4-1|H -1.8073 -1.3003 1.2242,4-1|H 0.4913 3.0E-4 1.3666,5-1|H 3.2907 1.0E-4 -0.3748,0-1',
  '2-methylpropionamidine|C4H10N2|415118|3d|16|15|N 1.75 -0.0020 0.9143|N 0.9853 0.0030 -1.3136|C -0.6849 -9.0E-4 0.4575|C -1.405 -1.2605 -0.0144,2-1|C -1.4057 1.26 -0.0095,2-1|C 0.7603 4.0E-4 -0.0342,0-1,1-2,2-1|H -0.6774 -0.0030 1.5547,2-1|H -2.4179 -1.3061 0.399,3-1|H -1.484 -1.2957 -1.1066,3-1|H -0.8663 -2.1587 0.3065,3-1|H -0.8677 2.1573 0.3148,4-1|H -2.4187 1.3034 0.4041,4-1|H -1.4849 1.2993 -1.1015,4-1|H 2.7291 -0.0019 0.6493,0-1|H 1.5436 -0.0045 1.9075,0-1|H 1.9994 0.0033 -1.4694,1-1',
  '2-methylpropionic acid amino ester|C4H9NO2|14420966|3d|16|15|O 1.2633 -0.6166 -0.4756|O 0.5153 1.2027 0.7482|N 2.5852 -0.1534 -0.0848,0-1|C -1.0636 -0.2743 -0.3664|C -2.0306 0.8954 -0.5307,3-1|C -1.583 -1.2721 0.6618,3-1|C 0.3134 0.2184 0.0476,0-1,1-2,3-1|H -0.9735 -0.767 -1.3426,3-1|H -3.0039 0.5477 -0.8922,4-1|H -2.1888 1.4218 0.4171,4-1|H -1.6406 1.6228 -1.251,4-1|H -0.8987 -2.1218 0.7605,5-1|H -2.5644 -1.6599 0.3699,5-1|H -1.6773 -0.8109 1.6513,5-1|H 3.0319 -0.0726 -0.997,2-1|H 2.9583 -0.9972 0.3476,2-1',
  '2-methylpropionic acid diazenyl ester|C4H8N2O2|19708618|3d|16|15|O -0.9216 0.4245 0.3181|O 0.1159 -1.3669 -0.7139|N -2.0911 -0.2178 -0.1026,0-1|N -3.1063 0.4157 0.2359,2-2|C 1.4325 0.3697 0.3689|C 2.5196 -0.6559 0.6793,4-1|C 1.896 1.3489 -0.7031,4-1|C 0.1551 -0.3183 -0.0827,0-1,1-2,4-1|H 1.2196 0.9154 1.2967,4-1|H 2.8018 -1.2246 -0.2137,5-1|H 2.1729 -1.373 1.4312,5-1|H 3.4184 -0.1651 1.0669,5-1|H 2.1103 0.834 -1.6462,6-1|H 2.8023 1.8755 -0.3867,6-1|H 1.123 2.0977 -0.9071,6-1|H -3.9637 -0.0557 -0.0729,3-1',
  '2-methylpropionic acid hydrazino ester|C4H10N2O2|10261080|3d|18|17|O 0.902 0.3848 -0.322|O -0.1818 -1.3913 0.6975|N 2.116 -0.2995 0.0948,0-1|N 3.2616 0.483 -0.2148,2-1|C -1.4521 0.3904 -0.3656|C -2.5669 -0.6029 -0.683,4-1|C -1.8864 1.3715 0.7168,4-1|C -0.1923 -0.3359 0.0762,0-1,1-2,4-1|H -1.2271 0.9389 -1.2888,4-1|H -2.8623 -1.1722 0.2054,5-1|H -2.2412 -1.322 -1.4424,5-1|H -3.4531 -0.0846 -1.0638,5-1|H -1.0929 2.0972 0.9258,6-1|H -2.112 0.8536 1.6557,6-1|H -2.779 1.9252 0.408,6-1|H 2.0069 -0.2927 1.1095,2-1|H 4.0941 -0.0025 0.1166,3-1|H 3.3551 0.5447 -1.2275,3-1',
  '2-methylpropionic acid nitro ester|C4H7NO4|14917412|3d|16|15|O 0.619 0.5742 0.2567|O -0.354 -1.4388 -0.411|O 2.1242 -1.0266 -0.3435|O 2.7849 0.9912 0.3239|N 1.9502 0.1252 0.0569,0-1,2-1,3-2|C -1.7239 0.4364 0.2908|C -2.7856 -0.5411 0.7889,5-1|C -2.1976 1.1665 -0.9603,5-1|C -0.4171 -0.2871 -0.0023,0-1,1-2,5-1|H -1.5437 1.1627 1.0933,5-1|H -2.4297 -1.0836 1.6716,6-1|H -3.704 -0.0115 1.063,6-1|H -3.0378 -1.2841 0.0242,6-1|H -1.4439 1.8845 -1.3014,7-1|H -3.1245 1.7157 -0.7657,7-1|H -2.38 0.4671 -1.7838,7-1',
  '2-methylpropionitrile oxide|C4H7NO|14703972|3d|13|12|O 2.84 0 0.159|N 1.4374 0 -0.0335,0-1|C -1.1248 0 -0.3859|C -1.7435 1.2558 0.2225,2-1|C -1.7434 -1.2559 0.2225,2-1|C 0.3343 1.0E-4 -0.1846,1-3,2-1|H -1.3308 0 -1.463,2-1|H -1.3172 2.1597 -0.2271,3-1|H -2.8258 1.2767 0.0561,3-1|H -1.5654 1.3087 1.3028,3-1|H -1.3168 -2.1598 -0.2271,4-1|H -2.8256 -1.277 0.0561,4-1|H -1.5652 -1.3087 1.3028,4-1',
  '2-methylpropionitrile|C4H6N|137863|2d|11|10|N 4.5981 1.0|C 2.866 0|C 2.0 0.5,1-1|C 2.866 -1.0,1-1|C 3.732 0.5,0-3,1-1|H 2.31 1.0369,2-1|H 1.4631 0.81,2-1|H 1.69 -0.0369,2-1|H 2.246 -1.0,3-1|H 2.866 -1.62,3-1|H 3.486 -1.0,3-1',
  '2-methylpropionohydrazide|C4H10N2O|19239|3d|17|16|O 0.434 1.2448 0.7516|N 1.3406 -0.542 -0.4205|N 2.6389 -0.1926 -0.1105,1-1|C -1.0655 -0.2914 -0.374|C -2.0676 0.8472 -0.5488,3-1|C -1.5816 -1.3049 0.6455,3-1|C 0.3012 0.239 0.0566,0-2,1-1,3-1|H -0.9565 -0.7932 -1.3439,3-1|H -1.6918 1.5872 -1.2637,4-1|H -2.2542 1.3672 0.3975,4-1|H -3.025 0.4698 -0.9228,4-1|H -2.5507 -1.7111 0.3383,5-1|H -0.8824 -2.1413 0.752,5-1|H -1.6985 -0.8479 1.6344,5-1|H 1.19 -1.3724 -0.9847,1-1|H 3.137 -0.0922 -0.994,2-1|H 3.0571 -0.995 0.3585,2-1',
  '2-methylpropylideneamine|C4H9N|17567|3d|14|13|N 2.0003 1.0E-4 0.2004|C -0.438 0 0.3167|C -1.2179 1.2575 -0.0452,1-1|C -1.2173 -1.2578 -0.0453,1-1|C 0.8729 2.0E-4 -0.4267,0-2,1-1|H -0.234 1.0E-4 1.3939,1-1|H -2.1689 1.2962 0.4958,2-1|H -0.6453 2.1561 0.2099,2-1|H -1.4336 1.3003 -1.1188,2-1|H -2.1683 -1.2969 0.4958,3-1|H -0.6444 -2.1562 0.2097,3-1|H -1.433 -1.3007 -1.1188,3-1|H 0.8465 3.0E-4 -1.5294,4-1|H 2.7679 2.0E-4 -0.4803,0-1',
  '2-methylpropylidynephosphine|C4H7P|13586904|3d|12|11|P 2.3013 2.0E-4 -0.1424|C -0.6122 0 0.3913|C -1.265 1.2548 -0.1848,1-1|C -1.2621 -1.2564 -0.1844,1-1|C 0.838 0.0013 0.1203,0-3,1-1|H -0.767 0 1.4774,1-1|H -0.8198 2.16 0.2435,2-1|H -1.142 1.3086 -1.2727,2-1|H -2.3376 1.272 0.036,2-1|H -2.3347 -1.276 0.0364,3-1|H -1.139 -1.3102 -1.2723,3-1|H -0.815 -2.1605 0.2441,3-1',
  '2-nitramidoacetamide|C2H5N3O3|23278542|3d|13|12|O -2.0312 -1.1364 -0.5562|O 2.0559 1.0453 -0.5754|O 2.6809 -0.7332 0.5828|N 0.5444 -0.434 0.0149|N 1.8509 -0.0254 0.0030,1-1,2-2,3-1|N -2.8104 0.7121 0.5634|C -0.4651 0.6146 0.0011,3-1|C -1.8255 -0.0431 -0.0335,0-2,5-1,6-1|H -0.3776 1.2486 0.891,6-1|H -0.3982 1.2434 -0.8947,6-1|H 0.425 -1.0872 0.7865,3-1|H -2.625 1.6189 0.9799,5-1|H -3.7689 0.3816 0.6017,5-1',
  '2-nitramidoacetic acid|C2H4N2O4|25184|3d|12|11|O 2.8551 -0.8063 0.1609|O 1.9859 1.2569 -0.2261|O -2.6734 0.867 0.257|O -2.0747 -1.2015 -0.2509|N -0.5492 0.417 -0.0774|N -1.8488 -0.0107 -0.0123,2-1,3-2,4-1|C 0.4787 -0.5893 0.1344,4-1|C 1.8264 0.067 0.0146,0-1,1-2,6-1|H 0.4282 -1.3743 -0.6285,6-1|H 0.3974 -1.027 1.1353,6-1|H -0.4492 1.2329 0.5227,4-1|H 3.726 -0.3657 0.0617,0-1',
  '2-nitramidopropionamide|C3H7N3O3|438268|3d|16|15|O -2.0277 -1.374 -0.0603|O 2.6142 -0.8271 -0.4695|O 2.1981 0.9108 0.8349|N 0.5829 -0.5315 0.2997|N 1.8846 -0.1203 0.2312,1-1,2-2,3-1|N -2.7683 0.7157 0.5358|C -0.4339 0.4619 -0.035,3-1|C -0.2479 0.9458 -1.4677,6-1|C -1.8018 -0.1814 0.1311,0-2,5-1,6-1|H -0.3664 1.313 0.6546,6-1|H 0.6939 1.4876 -1.6028,7-1|H -0.2713 0.1134 -2.1811,7-1|H -1.0584 1.6277 -1.7498,7-1|H 0.5013 -1.3406 -0.3156,3-1|H -2.572 1.7002 0.6855,5-1|H -3.7252 0.4151 0.689,5-1',
  '2-nitramidopropionic acid|C3H6N2O4|428908|3d|15|14|O -2.8299 -0.6132 -0.3127|O -1.9712 1.4396 0.118|O 2.6364 0.5079 0.8024|O 2.1995 -0.4998 -1.1183|N 0.5971 0.6034 -0.0255|N 1.899 0.179 -0.1309,2-1,3-2,4-1|C -0.4365 -0.3981 -0.163,4-1|C -0.291 -1.4608 0.9131,6-1|C -1.8034 0.242 -0.0832,0-1,1-2,6-1|H -0.3769 -0.8588 -1.1575,6-1|H -1.0927 -2.2048 0.8409,7-1|H 0.6549 -2.0069 0.8331,7-1|H -0.3513 -1.0264 1.9182,7-1|H 0.5192 1.0764 0.8743,4-1|H -3.6991 -0.1597 -0.2793,0-1',
  '2-nitro-1-nitroso-propane|C3H6N2O3|20140683|3d|14|13|O -1.9791 1.1047 -0.8208|O -1.8942 0.0845 1.1303|O 2.9138 0.7873 -0.1174|N -1.4527 0.34 5.0E-4,0-1,1-2|N 2.2301 -0.2277 0.0374,2-2|C -0.2033 -0.343 -0.4076,3-1|C 0.8778 0.0912 0.5696,4-1,5-1|C -0.4923 -1.837 -0.392,5-1|H 0.0253 -0.0159 -1.4296,5-1|H 0.7967 -0.4258 1.5324,6-1|H 0.8327 1.1702 0.7665,6-1|H -0.7209 -2.2077 0.6139,7-1|H 0.3725 -2.3995 -0.7597,7-1|H -1.3437 -2.083 -1.0372,7-1',
  '2-nitro-2-nitroso-propane|C3H6N2O3|145783|3d|14|13|O -1.064 -1.6185 0.0115|O -2.1583 0.2841 0.0777|O 2.2749 -0.6601 0.0269|N -1.1149 -0.3808 0.0114,0-1,1-2|N 1.303 -0.3494 0.7238,2-2|C 0.2108 0.3889 -0.0264,3-1,4-1|C 0.5383 0.6011 -1.5106,5-1|C 0.0102 1.7348 0.6858,5-1|H 1.4583 1.1837 -1.6386,6-1|H -0.2657 1.1435 -2.0226,6-1|H 0.6714 -0.3516 -2.038,6-1|H 0.9478 2.3038 0.72,7-1|H -0.7271 2.3664 0.176,7-1|H -0.3256 1.5997 1.7216,7-1',
  '2-nitroacetaldehyde|C2H3NO3|14948532|3d|9|8|O 1.3098 1.0141 0.5075|O 1.2733 -1.1488 0.0892|O -1.6763 -0.1824 0.8626|N 0.8641 0.0146 -0.0875,0-1,1-2|C -0.2299 0.2154 -1.0453,3-1|C -1.5411 0.0871 -0.3264,2-2,4-1|H -0.1349 1.2146 -1.4771,4-1|H -0.1537 -0.5428 -1.8283,4-1|H -2.4309 0.2499 -0.959,5-1',
  '2-nitroacetamide|C2H4N2O3|279256|3d|11|10|O -1.062 1.1824 0.5909|O 1.8122 0.86 -0.4793|O 1.5885 -0.8809 0.8525|N 1.2125 -0.1582 -0.0886,1-1,2-2|N -2.3408 -0.6036 -0.0831|C -0.0378 -0.5229 -0.7706,3-1|C -1.1725 0.1232 -0.0219,0-2,4-1,5-1|H 2.0E-4 -0.1466 -1.7964,5-1|H -0.1125 -1.614 -0.7758,5-1|H -2.4133 -1.4762 -0.5964,4-1|H -3.1809 -0.2799 0.3848,4-1',
  '2-nitroacetamidine|C2H5N3O2|11051592|3d|12|11|O 1.6946 -1.0807 0.262|O 1.6406 1.1214 0.3073|N 1.2054 0.0162 -0.0634,0-1,1-2|N -1.7513 1.1606 0.2568|N -1.6482 -1.1882 0.2972|C 0.0444 0.0092 -0.9665,2-1|C -1.1854 -0.0385 -0.0934,3-1,4-2,5-1|H 0.1145 -0.8693 -1.6137,5-1|H 0.074 0.9174 -1.5748,5-1|H -2.5764 1.1959 0.8457,3-1|H -1.3669 2.0467 -0.0536,3-1|H -1.0729 -1.9525 -0.0719,4-1',
  '2-nitroacetic acid ethyl ester|C4H7NO4|69379|3d|16|15|O -1.4677 -0.4529 0.0629|O -0.0604 1.3628 -0.138|O 2.628 -0.1519 -1.1195|O 2.6628 0.2059 1.0543|N 2.1329 -0.2364 0.019,2-1,3-2|C -2.6015 0.4122 -0.0584,0-1|C 0.8193 -0.8853 0.1498,4-1|C -0.2479 0.1624 0.0053,0-1,1-2,6-1|C -3.8655 -0.4167 0.0246,5-1|H -2.5876 1.1482 0.7532,5-1|H -2.5624 0.9322 -1.022,5-1|H 0.7371 -1.6341 -0.6427,6-1|H 0.7709 -1.3529 1.1367,6-1|H -4.7538 0.2146 -0.0648,8-1|H -3.8853 -1.1698 -0.7701,8-1|H -3.91 -0.9573 0.9758,8-1',
  '2-nitroacetic acid methyl ester|C3H5NO4|17206|3d|13|12|O -1.9056 -0.6517 0.0963|O -0.644 1.2595 -0.1745|O 2.1493 -0.0752 -1.124|O 2.1658 0.3571 1.0364|N 1.6672 -0.1593 0.0201,2-1,3-2|C 0.4083 -0.903 0.1815,4-1|C -0.7374 0.0537 0.0098,0-1,1-2,5-1|C -3.1035 0.1188 -0.0457,0-1|H 0.3809 -1.682 -0.5851,5-1|H 0.4007 -1.3395 1.1836,5-1|H -3.9564 -0.5595 0.0426,7-1|H -3.1333 0.5942 -1.0307,7-1|H -3.1676 0.8689 0.7484,7-1',
  '2-nitroacetic acid methylaminomethyl ester|C4H8N2O4|21122746|3d|18|17|O 0.9454 -0.5466 0.063|O -0.3849 1.3325 -0.064|O -3.12 -0.024 -1.1422|O -3.184 0.2025 1.0485|N 3.3316 -0.5545 0.0204|N -2.6424 -0.1812 -0.0040,2-1,3-2|C 2.1277 0.2724 -0.0077,0-1,4-1|C -1.3577 -0.8887 0.1096,5-1|C -0.2477 0.1201 0.0242,0-1,1-2,7-1|C 4.5321 0.2674 -0.0478,4-1|H 2.122 0.9617 0.8452,6-1|H 2.0923 0.8449 -0.942,6-1|H -1.2966 -1.6029 -0.716,7-1|H -1.3388 -1.4029 1.074,7-1|H 3.342 -1.0962 0.884,4-1|H 4.5646 0.8446 -0.9775,9-1|H 5.4165 -0.3772 -0.0296,9-1|H 4.5981 0.9537 0.8027,9-1',
  '2-nitroacetic acid|C2H3NO4|43581|3d|10|9|O -2.3998 0.4913 0.0233|O -0.9956 -1.2919 -0.0902|O 1.6944 -3.0E-4 -1.12|O 1.728 -0.2108 1.0729|N 1.2045 0.1791 0.0115,2-1,3-2|C -0.0609 0.9159 0.1044,4-1|C -1.1707 -0.0833 -0.0020,0-1,1-2,5-1|H -0.0996 1.6292 -0.7225,5-1|H -0.0908 1.4277 1.0693,5-1|H -3.1168 -0.1752 -0.0408,0-1',
  '2-nitroacetimidic acid ethyl ester|C4H8N2O3|21783068|3d|17|16|O 1.1477 0.1867 -0.3202|O -1.7004 1.658 0.0899|O -2.6943 -0.2151 0.6883|N -1.874 0.4279 0.0069,1-1,2-2|N 0.2925 -1.9011 0.3096|C 2.3921 -0.1281 0.3187,0-1|C -1.0728 -0.3145 -0.9755,3-1|C 0.1714 -0.7571 -0.2783,0-1,4-2,6-1|C 3.3378 1.0433 0.1607,5-1|H 2.225 -0.3084 1.3865,5-1|H 2.8367 -1.0124 -0.1514,5-1|H -0.8496 0.3437 -1.8195,6-1|H -1.6547 -1.172 -1.3244,6-1|H 3.5083 1.2607 -0.899,8-1|H 2.9086 1.9475 0.6049,8-1|H 4.2997 0.8373 0.6382,8-1|H 1.2071 -2.036 0.7399,4-1',
  '2-nitroacetohydrazide|C2H5N3O3|4039690|3d|13|12|O 0.6165 1.2137 -0.4853|O -2.2589 0.8646 0.3696|O -1.9812 -0.9263 -0.8834|N 1.9078 -0.5559 0.2886|N -1.648 -0.171 0.048,1-1,2-2|N 3.069 -0.0616 -0.2701,3-1|C -0.4362 -0.5167 0.8057,4-1|C 0.731 0.1531 0.1269,0-2,3-1,6-1|H -0.5448 -0.1435 1.8275,6-1|H -0.3419 -1.6063 0.8136,6-1|H 1.9585 -1.4254 0.8101,3-1|H 3.437 -0.7904 -0.8799,5-1|H 3.7429 0.0374 0.488,5-1',
  '2-nitroacetonitrile|C2H2N2O2|542681|3d|8|7|O 1.5043 1.0826 -0.3184|O 1.4587 -1.1197 -0.2692|N 1.0105 -0.0014 0.0401,0-1,1-2|N -2.3896 -0.0119 -0.4903|C -0.1762 0.0397 0.9098,2-1|C -1.4077 0.0107 0.128,3-3,4-1|H -0.1063 0.9509 1.5127,4-1|H -0.1113 -0.8177 1.5874,4-1',
  '2-nitroacetyl chloride|C2H2ClNO3|18956722|3d|9|8|Cl 2.7149 -0.5498 -0.0642|O -1.7672 -0.1852 1.1012|O -1.7771 0.277 -1.0531|O 0.9053 1.3636 0.2144|N -1.2599 -0.2164 -0.0346,1-1,2-2|C 0.0531 -0.8629 -0.1823,4-1|C 1.131 0.1736 0.0185,0-1,3-2,5-1|H 0.1234 -1.651 0.5729,5-1|H 0.1071 -1.2891 -1.1879,5-1',
  '2-nitroacrylamide|C3H4N2O3|23019756|3d|12|11|O -1.1753 1.4881 -0.292|O 2.0369 -0.1922 -0.8595|O 1.4254 1.0619 0.8446|N 1.2423 0.1613 0.0185,1-1,2-2|N -2.4191 -0.4125 -0.0133|C -0.0027 -0.5362 0.0849,3-1|C -1.233 0.2767 -0.0893,0-2,4-1,5-1|C 0.1255 -1.8474 0.3062,5-2|H 1.0921 -2.3289 0.4293,7-1|H -0.7332 -2.5048 0.383,7-1|H -2.486 -1.4104 0.1517,4-1|H -3.302 0.0757 -0.1241,4-1',
  '2-nitroacrylic acid|C3H3NO4|19764945|3d|11|10|O 2.3394 -0.4665 0.0072|O 1.2595 1.5112 -0.3028|O -2.0492 -0.2575 -0.8588|O -1.5047 1.0406 0.835|N -1.2698 0.1431 0.0155,2-1,3-2|C 0.0078 -0.4822 0.0839,4-1|C 1.2343 0.3079 -0.0928,0-1,1-2,5-1|C -0.0175 -1.7965 0.313,5-2|H -0.9462 -2.3454 0.4459,7-1|H 0.888 -2.3901 0.3865,7-1|H 3.1638 0.0525 -0.1092,0-1',
  '2-nitroacrylonitrile|C3H2N2O2|18934105|3d|9|8|O -0.7295 -1.5439 0.385|O -2.0441 0.0159 -0.4456|N -0.9591 -0.3884 -0.0018,0-1,1-2|N 2.4592 -0.4502 -0.1929|C 0.1063 0.547 0.0687,2-1|C -0.2286 1.8206 0.2616,4-2|C 1.3957 -8.0E-4 -0.0751,3-3,4-1|H -1.2487 2.1721 0.3801,5-1|H 0.5428 2.5838 0.3235,5-1',
  '2-nitrobut-1-ene|C4H7NO2|17726|3d|14|13|O 2.0131 -0.5573 0.3997|O 1.2816 1.3914 -0.3201|N 1.126 0.2113 0.0125,0-1,1-2|C -1.2665 0.7091 0.1721|C -0.201 -0.3124 -0.0564,2-1,3-1|C -2.6943 0.1795 0.1049,3-1|C -0.2589 -1.6217 -0.3126,4-2|H -1.1879 1.5079 -0.5764,3-1|H -1.1225 1.1715 1.1571,3-1|H -2.8694 -0.5899 0.8643,5-1|H -3.4053 0.9929 0.2835,5-1|H -2.9149 -0.2472 -0.8793,5-1|H 0.6032 -2.2594 -0.4811,6-1|H -1.2203 -2.1215 -0.3841,6-1',
  '2-nitrobut-2-ene|C4H7NO2|20951|3d|14|13|O -1.6405 -0.3594 1.1014|O -1.6403 -0.3607 -1.1011|N -1.1108 -0.1761 0,0-1,1-2|C 0.2392 0.2919 -1.0E-4,2-1|C 1.1579 -0.6816 2.0E-4,3-2|C 0.3541 1.7726 -6.0E-4,3-1|C 2.6402 -0.4867 2.0E-4,4-1|H 0.8432 -1.7247 6.0E-4,4-1|H -0.1245 2.1999 -0.8885,5-1|H -0.1242 2.2005 0.8872,5-1|H 1.3943 2.1087 -9.0E-4,5-1|H 2.9388 0.5639 0,6-1|H 3.0742 -0.96 0.8866,6-1|H 3.0742 -0.9604 -0.8859,6-1',
  '2-nitrobuta-1,3-diene|C4H5NO2|12591973|3d|12|11|O -1.2971 0.7083 1.1013|O -1.2978 0.7075 -1.1012|N -0.8841 0.3289 0,0-1,1-2|C 0.1684 -0.6371 1.0E-4,2-1|C 1.5511 -0.2286 -1.0E-4,3-1|C -0.2712 -1.9003 3.0E-4,3-2|C 2.0308 1.0214 -3.0E-4,4-2|H 2.2811 -1.0368 -1.0E-4,4-1|H -1.3278 -2.1534 4.0E-4,5-1|H 0.4249 -2.7341 3.0E-4,5-1|H 3.1025 1.1923 -4.0E-4,6-1|H 1.3873 1.894 -4.0E-4,6-1',
  '2-nitrobutan-1-ol|C4H9NO3|11864|3d|17|16|O -0.8891 2.1364 0.143|O -1.7119 -0.9755 0.9661|O -1.204 -0.8927 -1.1763|N -0.9735 -0.6702 0.0201,1-1,2-2|C 0.2868 0.0431 0.3435,3-1|C 1.4533 -0.8099 -0.1539,4-1|C 0.2232 1.3978 -0.3514,0-1,4-1|C 2.8153 -0.2291 0.2089,5-1|H 0.3169 0.1616 1.4332,4-1|H 1.3819 -1.8151 0.2821,5-1|H 1.412 -0.9433 -1.2427,5-1|H 1.1199 1.9921 -0.1519,6-1|H 0.1176 1.314 -1.4385,6-1|H 2.8903 -0.0475 1.2857,7-1|H 3.0058 0.7107 -0.3172,7-1|H 3.6077 -0.9304 -0.072,7-1|H -0.7639 2.2488 1.1008,0-1',
  '2-nitrobutane-1,1-diol|C4H9NO4|19816622|3d|18|17|O 2.0621 -1.0394 -0.3003|O 2.1845 1.2918 -0.0277|O -1.1892 -1.6388 -0.8736|O -0.8967 -1.177 1.2607|N -0.757 -0.9425 0.0536,2-1,3-2|C 0.0172 0.2716 -0.3121,4-1|C -0.7228 1.4843 0.2562,5-1|C 1.4347 0.1134 0.2471,0-1,1-1,5-1|C -2.1329 1.6366 -0.3038,6-1|H 0.0477 0.3231 -1.4077,5-1|H -0.1645 2.3953 0.0086,6-1|H -0.7759 1.4431 1.3514,6-1|H 1.3993 -0.0069 1.3375,7-1|H -2.7905 0.8229 0.0163,8-1|H -2.1203 1.6636 -1.3981,8-1|H -2.5748 2.5737 0.0504,8-1|H 2.7339 -1.3314 0.339,0-1|H 2.8758 1.3572 0.6527,1-1',
  '2-nitrobutane-1,3-diol|C4H9NO4|12591963|3d|18|17|O -1.5579 1.0809 0.9532|O 2.4594 0.8949 -0.2934|O 0.7866 -1.9553 -0.4509|O 0.2555 -0.9085 1.4136|N 0.4121 -0.9631 0.1871,2-1,3-2|C 0.1474 0.2795 -0.5824,4-1|C -1.3223 0.6724 -0.3928,0-1,5-1|C 1.1232 1.3332 -0.068,1-1,5-1|C -2.3042 -0.4341 -0.7664,6-1|H 0.3547 0.0461 -1.6341,5-1|H -1.5236 1.5448 -1.0263,6-1|H 1.0113 1.5583 0.9983,7-1|H 0.9871 2.2693 -0.6194,7-1|H -3.3305 -0.0518 -0.7275,8-1|H -2.1168 -0.8086 -1.7773,8-1|H -2.2667 -1.2704 -0.0607,8-1|H -2.4893 1.3524 1.0192,0-1|H 2.6615 0.2029 0.3586,1-1',
  '2-nitrobutane-1,4-diol|C4H9NO4|14981987|3d|18|17|O 1.7509 -1.9738 0.0826|O -3.5412 0.3065 -0.1131|O 1.9559 1.2368 0.9504|O 1.4104 1.0976 -1.1798|N 1.2625 0.8106 0.0164,2-1,3-2|C 0.1764 -0.1405 0.3537,4-1|C -1.1506 0.4821 -0.0777,5-1|C 0.4968 -1.4575 -0.3461,0-1,5-1|C -2.3611 -0.3618 0.3137,1-1,6-1|H 0.2063 -0.275 1.442,5-1|H -1.2612 1.4818 0.3647,6-1|H -1.1729 0.6474 -1.1635,6-1|H 0.5255 -1.3484 -1.4363,7-1|H -0.2583 -2.212 -0.1052,7-1|H -2.4142 -0.4901 1.3989,8-1|H -2.3464 -1.3496 -0.1546,8-1|H 1.8914 -2.8122 -0.3895,0-1|H -3.4995 0.3869 -1.0813,1-1',
  '2-nitrobutane|C4H9NO2|11749|3d|16|15|O -1.3251 -1.1569 0.824|O -1.0478 -0.4256 -1.2357|N -0.8154 -0.4027 -0.0179,0-1,1-2|C 0.1321 0.624 0.4711,2-1|C 1.4845 0.3922 -0.2007,3-1|C -0.4641 1.978 0.1223,3-1|C 2.0356 -1.009 0.0368,4-1|H 0.2137 0.5124 1.5584,3-1|H 1.4258 0.5676 -1.2825,4-1|H 2.2031 1.1226 0.1915,4-1|H -1.4626 2.0969 0.5583,5-1|H -0.553 2.1314 -0.9594,5-1|H 0.1673 2.7822 0.5158,5-1|H 2.0777 -1.2385 1.1064,6-1|H 1.4362 -1.777 -0.461,6-1|H 3.053 -1.0802 -0.362,6-1',
  '2-nitrobutyric acid|C4H7NO4|14593260|3d|16|15|O -2.1871 1.1656 0.4435|O -1.9371 -0.9062 -0.456|O 1.2801 -1.5021 1.0719|O 0.75 -1.3579 -1.0618|N 0.741 -0.9408 0.1063,2-1,3-2|C 0.0085 0.3174 0.3702,4-1|C 0.6643 1.438 -0.4322,5-1|C 2.1306 1.6936 -0.0962,6-1|C -1.4502 0.0924 0.0543,0-1,1-2,5-1|H 0.0944 0.5087 1.4472,5-1|H 0.5748 1.2473 -1.5097,6-1|H 0.1116 2.3692 -0.2535,6-1|H 2.2568 1.8898 0.9732,7-1|H 2.7624 0.8435 -0.3701,7-1|H 2.4939 2.5678 -0.6461,7-1|H -3.1421 1.0396 0.2583,0-1',
  '2-nitroethanol|C2H5NO3|12252|3d|11|10|O -1.7941 -0.7018 -0.4009|O 1.6249 0.657 -0.6284|O 0.9742 -1.2498 0.2631|N 0.8687 -0.0249 0.0834,1-1,2-2|C -0.2243 0.6733 0.7858,3-1|C -1.4495 0.6461 -0.103,0-1,4-1|H 0.1037 1.694 1.0022,4-1|H -0.3902 0.1387 1.727,4-1|H -1.2692 1.1632 -1.0512,5-1|H -2.3012 1.1243 0.3903,5-1|H -1.9846 -1.1482 0.4417,0-1',
  '2-nitroethenone|C2HNO3|10986153|3d|7|6|O 2.1003 0.5338 7.0E-4|O 0.8549 -1.2828 -4.0E-4|O -2.4423 -0.201 6.0E-4|N 1.0068 -0.0517 1.0E-4,0-1,1-2|C -0.1632 0.7505 -9.0E-4,3-1|C -1.3566 0.2512 -1.0E-4,2-2,4-2|H 0.0503 1.8116 -0.0013,4-1',
  '2-nitroethenylideneamine|C2H2N2O2|20194940|3d|8|7|O 0.8561 -1.2827 0|O 2.0996 0.5352 3.0E-4|N 1.0068 -0.0515 -2.0E-4,0-1,1-2|N -2.4406 -0.1999 2.0E-4|C -0.1642 0.7495 -2.0E-4,2-1|C -1.3578 0.2494 0,3-2,4-2|H 0.0487 1.8108 -2.0E-4,4-1|H -2.4234 -1.2259 3.0E-4,3-1',
  '2-nitroethylamine|C2H6N2O2|11378445|3d|12|11|O -1.585 1.1078 0.1456|O -1.5977 -1.0954 0.1309|N -1.0575 0.0046 -0.0792,0-1,1-2|N 2.6517 0.0225 -0.0303|C 0.2977 -0.0022 -0.6564,2-1|C 1.2909 -0.0374 0.4895,3-1,4-1|H 0.4 0.9007 -1.2683,4-1|H 0.3793 -0.8797 -1.3069,4-1|H 1.1682 -0.9514 1.0825,5-1|H 1.1341 0.8109 1.1658,5-1|H 2.8243 -0.7803 -0.6341,3-1|H 3.3122 -0.0537 0.742,3-1',
  '2-nitroethylcarbamic acid|C3H6N2O4|19895358|3d|15|14|O -2.6331 1.2131 0.3377|O 3.0123 0.0135 0.4702|O 1.6091 1.3443 -0.5854|O -2.4447 -0.749 -0.7802|N -0.7916 -0.0351 0.6977|N 1.9787 0.227 -0.1857,1-1,2-2|C 0.1178 -1.1432 0.5657,4-1|C 1.1377 -0.9322 -0.5353,5-1,6-1|C -1.9862 0.0616 0.0153,0-1,3-2,4-1|H 0.6055 -1.2765 1.5379,6-1|H -0.462 -2.0487 0.3554,6-1|H 1.7972 -1.7992 -0.642,7-1|H 0.6698 -0.7223 -1.5029,7-1|H -0.5395 0.7216 1.3262,4-1|H -3.486 1.2985 -0.1392,0-1',
  '2-nitroguanidine|CH4N4O2|11174|3d|11|10|O -1.6777 -0.2102 1.076|O -1.694 0.0275 -1.0897|N 2.4209 0.4471 0.0411|N 0.9733 -1.3082 -0.1297|N 0.034 0.8133 0.0794|N -1.156 0.1758 0.0185,0-1,1-2,4-1|C 1.0995 0.0548 0.0043,2-1,3-1,4-2|H 3.1759 -0.2265 -0.0264,2-1|H 2.674 1.4246 0.1364,2-1|H 0.0816 -1.7878 -0.1757,3-1|H 1.7974 -1.8974 -0.1875,3-1',
  '2-nitromalonaldehyde|C3H3NO4|313475|3d|11|10|O 2.3406 -0.0116 -0.603|O 1.2643 0.0199 1.3192|O -1.7898 1.3804 0.1928|O -1.7965 -1.374 0.2078|N 1.3012 -0.0051 0.0776,0-1,1-2|C 0.0129 -0.0057 -0.6405,4-1|C -0.6631 1.2879 -0.2841,2-2,5-1|C -0.6696 -1.2919 -0.27,3-2,5-1|H 0.2134 -0.0121 -1.7162,5-1|H -0.0919 2.2035 -0.5217,6-1|H -0.1028 -2.2128 -0.4975,7-1',
  '2-nitromalonamide|C3H5N3O4|21579692|3d|15|14|O -0.9636 1.7335 -0.7875|O 1.6804 0.7097 -1.0174|O -0.4924 -2.3145 0.5262|O -0.2832 -1.2752 -1.4053|N -0.2748 -1.3085 -0.1657,2-1,3-2|N -2.2445 0.7989 0.8739|N 2.2891 0.3845 1.173|C -0.0037 -0.0384 0.5439,4-1|C -1.0941 0.9218 0.1266,0-2,5-1,7-1|C 1.3868 0.3882 0.1323,1-2,6-1,7-1|H -0.0597 -0.233 1.6206,7-1|H -2.3378 0.1209 1.6236,5-1|H -3.0495 1.3892 0.6919,5-1|H 2.0356 0.1168 2.1184,6-1|H 3.256 0.6533 1.0228,6-1',
  '2-nitromalononitrile|C3HN3O2|22753613|3d|9|8|O -2.1684 -0.0831 0.7548|O -1.3081 -0.0284 -1.2729|N -1.2145 -0.0464 -0.0366,0-1,1-2|N 1.3354 2.2445 -0.1416|N 1.4964 -2.145 -0.1519|C 0.1482 0.0016 0.5397,2-1|C 0.8106 1.2532 0.1572,3-3,5-1|C 0.9005 -1.1964 0.1513,4-3,5-1|H 0.019 -0.0058 1.6296,5-1',
  '2-nitroprop-1-ene|C3H5NO2|78486|3d|11|10|O 1.3872 0.9377 -0.3338|O 1.1798 -1.1538 0.3243|N 0.7215 -0.051 -3.0E-4,0-1,1-2|C -0.6958 0.0929 0.0103,2-1|C -1.4534 -1.1476 -0.2781,3-1|C -1.1393 1.3219 0.2777,3-2|H -1.1451 -1.5887 -1.2324,4-1|H -2.527 -0.9405 -0.3504,4-1|H -1.3215 -1.8926 0.5138,4-1|H -0.5051 2.1749 0.4959,5-1|H -2.2088 1.5115 0.3021,5-1',
  '2-nitroprop-1-enylamine|C3H6N2O2|23278128|3d|13|12|O 1.3953 1.1588 0.6898|O 1.8371 -0.3746 -0.8284|N 1.0898 0.198 -0.0265,0-1,1-2|N -2.5428 0.4265 -0.2054|C -0.2452 -0.2937 0.0817,2-1|C -0.3399 -1.7134 0.5042,4-1|C -1.1943 0.5984 -0.2154,3-1,4-2|H 0.0945 -2.3807 -0.2478,5-1|H 0.1821 -1.8742 1.4537,5-1|H -1.3799 -2.022 0.6506,5-1|H -0.9505 1.6121 -0.5203,6-1|H -3.1468 1.1978 -0.46,3-1|H -2.9422 -0.4668 0.052,3-1',
  '2-nitroprop-2-en-1-ol|C3H5NO3|13538266|3d|12|11|O 1.9274 0.6445 0.7097|O -1.8068 0.1594 0.6754|O -0.6221 1.4652 -0.6445|N -0.8309 0.4036 -0.0447,1-1,2-2|C 1.5366 -0.1702 -0.388,0-1|C 0.1385 -0.6306 -0.1975,3-1,4-1|C -0.3427 -1.8719 -0.1104,5-2|H 2.2313 -1.0153 -0.4454,4-1|H 1.6521 0.4064 -1.3118,4-1|H -1.3896 -2.1218 0.0269,6-1|H 0.3357 -2.7161 -0.1972,6-1|H 1.8794 0.1002 1.5145,0-1',
  '2-nitropropan-1-ol|C3H7NO3|92187|3d|14|13|O 1.9103 -1.0797 0.0485|O -1.3703 -1.0935 0.8163|O -1.1365 -0.2882 -1.2212|N -0.8427 -0.345 -0.0186,1-1,2-2|C 0.2137 0.5758 0.4634,3-1|C 1.496 0.2413 -0.2834,0-1,4-1|C -0.2705 1.9894 0.1951,4-1|H 0.3302 0.3986 1.5388,4-1|H 2.2951 0.9278 0.0164,5-1|H 1.3826 0.3062 -1.3713,5-1|H -1.2368 2.1776 0.6768,6-1|H -0.3859 2.1965 -0.875,6-1|H 0.4456 2.7167 0.5931,6-1|H 2.7383 -1.248 -0.4329,0-1',
  '2-nitropropan-2-ol|C3H7NO3|23314309|3d|14|13|O -1.0221 -1.3789 0.0541|O 1.4497 1.13 -0.0229|O 1.5079 -1.0659 0.0199|N 0.9069 0.0165 -7.0E-4,1-1,2-2|C -0.6124 -0.0147 0.0048,0-1,3-1|C -1.1148 0.7188 1.2416,4-1|C -1.1153 0.5943 -1.2968,4-1|H -0.7244 0.2574 2.1565,5-1|H -2.2073 0.662 1.3069,5-1|H -0.8281 1.7758 1.2431,5-1|H -0.7274 0.0463 -2.1638,6-1|H -0.8259 1.6455 -1.4012,6-1|H -2.2081 0.5349 -1.3551,6-1|H -1.9943 -1.3986 0.07,0-1',
  '2-nitropropane-1,1-diol|C3H7NO4|19995618|3d|15|14|O -2.4144 -0.3163 -0.0594|O -1.1438 1.6597 -0.0271|O 1.9664 0.6358 -0.8663|O 1.5267 0.0475 1.211|N 1.2567 0.1138 0.0041,2-1,3-2|C -0.039 -0.4636 -0.4307,4-1|C -1.1676 0.274 0.2911,0-1,1-1,5-1|C 0.015 -1.9509 -0.1228,5-1|H -0.1103 -0.3165 -1.5155,5-1|H -1.0757 0.1924 1.3792,6-1|H 0.0572 -2.1488 0.9545,7-1|H -0.8711 -2.4607 -0.5158,7-1|H 0.8929 -2.4208 -0.5813,7-1|H -2.3881 -0.5406 -1.0048,0-1|H -0.9007 1.7523 -0.9635,1-1',
  '2-nitropropane-1,3-diol|C3H7NO4|120574|3d|15|14|O 2.4171 0.5138 0.3377|O -2.3966 0.5485 0.3463|O -0.0123 -1.7466 0.8574|O -0.0371 -1.182 -1.2722|N -0.0085 -0.9196 -0.0631,2-1,3-2|C 0.0101 0.5171 0.3146,4-1|C 1.2802 1.12 -0.2681,0-1,5-1|C -1.2529 1.1489 -0.2526,1-1,5-1|H 0.0166 0.55 1.4107,5-1|H 1.3191 2.193 -0.051,6-1|H 1.3538 0.9903 -1.3536,6-1|H -1.3319 1.0393 -1.34,7-1|H -1.2747 2.2184 -0.0174,7-1|H 3.2039 0.9371 -0.0461,0-1|H -3.1784 0.99 -0.0272,1-1',
  '2-nitropropane|C3H7NO2|398|3d|13|12|O 1.6465 -0.0346 -0.8336|O 0.9088 0.0504 1.2409|N 0.7396 -0.0052 0.0128,0-1,1-2|C -0.6545 -0.0156 -0.4794,2-1|C -1.3158 1.2668 -0.0095,3-1|C -1.3246 -1.2619 0.0687,3-1|H -0.6221 -0.0496 -1.574,3-1|H -2.3372 1.3321 -0.4,4-1|H -1.3787 1.3295 1.083,4-1|H -0.7683 2.1485 -0.3619,4-1|H -0.7853 -2.1675 -0.2317,5-1|H -2.348 -1.3423 -0.3136,5-1|H -1.383 -1.2582 1.1634,5-1',
  '2-nitropropionamide|C3H6N2O3|15731611|3d|14|13|O 1.8463 -0.5106 0.7733|O -1.9774 0.9752 -0.3868|O -1.2104 -0.2083 1.3116|N -1.1808 0.2019 0.1492,1-1,2-2|N 1.5693 1.4579 -0.3782|C -0.0675 -0.2912 -0.6895,3-1|C -0.1867 -1.8018 -0.7599,5-1|C 1.2072 0.1769 -0.0197,0-2,4-1,5-1|H -0.1643 0.1475 -1.6886,5-1|H -0.0816 -2.284 0.2192,6-1|H -1.1526 -2.1058 -1.179,6-1|H 0.6008 -2.2121 -1.4019,6-1|H 2.4034 1.8899 0.0052,4-1|H 1.0255 2.016 -1.0286,4-1',
  '2-nitropropionamidine|C3H7N3O2|42614755|3d|15|14|O -1.5162 1.4807 0.2279|O -1.7166 -0.424 -0.8612|N -1.176 0.3138 -0.0222,0-1,1-2|N 1.3519 -0.4491 -1.316|N 2.0947 0.9256 0.4458|C -0.023 -0.236 0.7211,2-1|C -0.2344 -1.729 0.8793,5-1|C 1.2195 0.118 -0.0746,3-1,4-2,5-1|H -0.0022 0.2535 1.7011,5-1|H -0.2451 -2.2802 -0.0676,6-1|H 0.5805 -2.1562 1.4753,6-1|H -1.1724 -1.9462 1.4036,6-1|H 0.646 -1.0599 -1.7125,3-1|H 2.1625 -0.2545 -1.8941,3-1|H 2.8638 1.0514 -0.2215,4-1',
  '2-nitropropionic acid methyl ester|C4H7NO4|547818|3d|16|15|O 1.9405 -0.4657 -0.3393|O 0.7616 1.3726 0.3963|O -2.3594 0.3642 -1.086|O -1.8184 0.584 1.0385|N -1.6151 0.169 -0.113,2-1,3-2|C -0.3981 -0.6411 -0.3361,4-1|C -0.4815 -1.8429 0.5839,5-1|C 0.8014 0.2313 -0.0444,0-1,1-2,5-1|C 3.169 0.2286 -0.1,0-1|H -0.3882 -0.9345 -1.3913,5-1|H -0.4029 -1.5622 1.641,6-1|H -1.4209 -2.3908 0.448,6-1|H 0.3397 -2.5391 0.3803,6-1|H 3.2216 1.1293 -0.719,8-1|H 3.9934 -0.4348 -0.3747,8-1|H 3.2604 0.4818 0.9606,8-1',
  '2-nitropropionic acid|C3H5NO4|14598772|3d|13|12|O -2.3531 -0.2284 0.4246|O -1.0712 1.484 -0.342|O 2.0141 0.2268 1.0506|O 1.4416 0.5106 -1.058|N 1.2344 0.0989 0.094,2-1,3-2|C -0.0344 -0.6201 0.3387,4-1|C -0.064 -1.8148 -0.5938,5-1|C -1.1674 0.343 0.086,0-1,1-2,5-1|H -0.0411 -0.924 1.391,5-1|H -0.934 -2.4455 -0.3796,6-1|H 0.8316 -2.4363 -0.4818,6-1|H -0.1409 -1.5177 -1.6466,6-1|H -3.1075 0.3811 0.2776,0-1',
  '2-nitropropionyl chloride|C3H4ClNO3|20040409|3d|12|11|Cl -1.7717 -1.6537 0.2977|O 1.9176 -1.1137 0.3491|O 1.299 0.2275 -1.2857|O -1.784 0.7739 -0.7601|N 1.1871 -0.2394 -0.1418,1-1,2-2|C 0.0801 0.2736 0.6941,4-1|C 0.2918 1.7636 0.8716,5-1|C -1.2198 -0.0316 -0.0249,0-1,3-2,5-1|H 0.1137 -0.2266 1.6678,5-1|H 0.2656 2.3142 -0.0762,6-1|H -0.4939 2.1859 1.5081,6-1|H 1.2562 1.9729 1.3487,6-1',
  '2-nitropropylamine|C3H8N2O2|21276889|3d|15|14|O 1.9355 -0.4759 0.8902|O 1.3764 -0.1163 -1.2104|N 1.1351 -0.1426 0.0049,0-1,1-2|N -2.5845 -0.4406 0.0872|C -0.2329 0.2361 0.4308,2-1|C -1.1942 -0.7494 -0.2306,3-1,4-1|C -0.4355 1.6888 0.0281,4-1|H -0.275 0.1432 1.5228,4-1|H -0.9715 -1.7723 0.0972,5-1|H -1.092 -0.7362 -1.3223,5-1|H -0.4378 1.8197 -1.0602,6-1|H -1.3903 2.0679 0.4073,6-1|H 0.3553 2.3284 0.4374,6-1|H -2.7217 -0.4813 1.0962,3-1|H -3.19 -1.1557 -0.3133,3-1',
  '2-nitroso-2-ureido-acetic acid|C3H5N3O4|23621291|3d|15|14|O -0.3813 1.9674 0.6478|O -2.2578 1.3513 -0.4511|O 2.0365 0.1944 -1.335|O -1.9563 -2.0922 -0.2928|N 0.7617 -0.4185 0.5131|N -1.5035 -1.278 0.5201,3-2|N 3.0527 -0.3112 0.6613|C -0.5446 -0.3245 -0.1127,4-1,5-1|C -1.1573 1.0602 0.0068,0-1,1-2,7-1|C 1.9497 -0.1488 -0.1575,2-2,4-1,6-1|H -0.4387 -0.5523 -1.1795,7-1|H 0.8119 -0.6347 1.5045,4-1|H 2.96 -0.5961 1.6305,6-1|H 3.9924 -0.1501 0.3146,6-1|H -0.81 2.8484 0.6951,0-1',
  '2-nitrosoacetaldehyde|C2H3NO2|21710983|3d|8|7|O 1.6598 -0.7768 0.0062|O -1.9096 -0.3575 -0.3375|N -0.9824 -0.1732 0.4592,1-2|C -0.0815 0.9184 0.0255,2-1|C 1.3137 0.3892 -0.1534,0-2,3-1|H -0.082 1.6782 0.8103,3-1|H -0.4282 1.3516 -0.9165,3-1|H 2.0576 1.1473 -0.4545,4-1',
  '2-nitrosoacetamide|C2H4N2O2|20270653|3d|10|9|O 1.0129 -1.3268 0.0045|O -2.33 -0.242 0.0884|N 2.022 0.7283 -0.187|N -1.3701 0.2986 -0.4705,1-2|C -0.2903 0.6432 0.4854,3-1|C 0.9555 -0.1013 0.0793,0-2,2-1,4-1|H -0.5688 0.3547 1.5033,4-1|H -0.1601 1.7276 0.4416,4-1|H 1.9618 1.739 -0.1172,2-1|H 2.9192 0.3467 -0.4679,2-1',
  '2-nitrosoacetic acid methylaminomethyl ester|C4H8N2O3|23621124|3d|17|16|O 0.6049 -0.4999 0.0884|O -0.6367 1.4421 0.0362|O -3.7533 -0.2538 -0.5895|N 2.9858 -0.6188 -0.0262|N -2.9763 0.0335 0.3266,2-2|C 1.8205 0.262 -0.0357,0-1,3-1|C 4.2197 0.1444 -0.1542,3-1|C -0.5554 0.2237 0.1114,0-1,1-2|C -1.7091 -0.7331 0.2429,4-1,7-1|H 1.7802 0.8262 -0.9751,5-1|H 1.8754 0.9593 0.8086,5-1|H 2.9123 -1.2746 -0.8032,3-1|H 4.3421 0.8423 0.6804,6-1|H 4.2511 0.7025 -1.0957,6-1|H 5.0741 -0.5393 -0.1395,6-1|H -1.6213 -1.2975 1.1746,8-1|H -1.7369 -1.4054 -0.6195,8-1',
  '2-nitrosoacetic acid|C2H3NO3|12935322|3d|9|8|O 2.0408 0.7288 -0.1562|O 1.0224 -1.3004 -0.0261|O -2.3147 0.0289 -0.4335|N -1.437 -0.1333 0.4203,2-2|C -0.2712 0.7563 0.1963,3-1|C 0.9598 -0.0804 -8.0E-4,0-1,1-2,4-1|H -0.166 1.3693 1.0949,4-1|H -0.4432 1.3815 -0.6845,4-1|H 2.8657 0.2148 -0.2888,0-1',
  '2-nitrosoacetonitrile|C2H2N2O|17922843|3d|7|6|O 2.0512 0.3704 0.3219|N 1.1467 0.1216 -0.4826,0-2|N -2.1802 0.4237 0.0276|C 0.1348 -0.8008 0.083,1-1|C -1.1525 -0.1149 0.0502,2-3,3-1|H 0.4146 -1.0859 1.1016,3-1|H 0.1307 -1.6937 -0.5478,3-1',
  '2-nitrosoacrylic acid|C3H3NO3|22708963|3d|10|9|O -1.1328 -1.495 -0.0762|O -2.0604 0.5532 0.2329|O 2.1758 -0.4753 0.4644|N 1.2849 -0.5019 -0.3886,2-2|C 0.3042 0.3699 -0.1619,3-1|C -1.0785 -0.1438 0.0205,0-1,1-2,4-1|C 0.5068 1.6928 -0.0911,4-2|H 1.495 2.1258 -0.2207,6-1|H -0.3018 2.3927 0.0945,6-1|H -2.0451 -1.8349 0.044,0-1',
  '2-nitrosobutyric acid|C4H7NO3|19418302|3d|15|14|O -1.9385 1.1887 0.5917|O -1.9553 -0.7185 -0.6362|O 1.1367 -1.9375 0.5281|N 0.6453 -1.1966 -0.3246,2-2|C 0.8986 1.2592 -0.3562|C 0.1537 0.0798 0.2717,3-1,4-1|C 2.3963 1.2058 -0.0828,4-1|C -1.3368 0.1192 0.0083,0-1,1-2,5-1|H 0.5013 2.199 0.0464,4-1|H 0.7294 1.2922 -1.4403,4-1|H 0.308 0.0434 1.3569,5-1|H 2.8718 0.3513 -0.5738,6-1|H 2.8767 2.1123 -0.4652,6-1|H 2.5984 1.1464 0.9915,6-1|H -2.905 1.2004 0.4244,0-1',
  '2-nitrosoethanol|C2H5NO2|180613|3d|10|9|O -1.872 -0.6704 0.0514|O 2.0577 -0.1069 -0.2788|N 0.9726 -0.4534 0.1936,1-2|C -1.2237 0.5232 -0.3719,0-1|C 0.0654 0.7075 0.4057,2-1,3-1|H -1.9032 1.3653 -0.2077,3-1|H -1.0328 0.4397 -1.4468,3-1|H 0.5707 1.6325 0.1106,4-1|H -0.1286 0.7349 1.4828,4-1|H -2.071 -0.5755 0.9985,0-1',
  '2-nitrosoethenylideneamine|C2H2N2O|19097267|3d|7|6|O -2.2113 -0.034 0|N -1.0673 0.4334 0,0-2|N 2.2587 0.2072 0|C -0.1126 -0.487 0,1-1|C 1.1325 -0.1195 0,2-2,3-2|H -0.3617 -1.5437 1.0E-4,3-1|H 2.3553 1.2288 0,2-1',
  '2-nitrosoguanidine|CH4N4O|12660|3d|10|9|O -2.4751 0.2343 -1.0E-4|N 2.1207 0.7539 0|N 1.1037 -1.2887 -1.0E-4|N -0.2804 0.5848 -1.0E-4|N -1.3913 -0.3586 2.0E-4,0-2,3-1|C 0.9224 0.0743 1.0E-4,1-1,2-1,3-2|H 2.1473 1.7678 3.0E-4,1-1|H 3.0084 0.2635 9.0E-4,1-1|H 0.3421 -1.957 0,2-1|H 2.039 -1.6824 2.0E-4,2-1',
  '2-nitrosomalonaldehyde|C3H3NO3|20303558|3d|10|9|O 1.649 1.3701 -0.1561|O 1.6478 -1.3715 -0.1561|O -2.5113 3.0E-4 0.1049|N -1.4436 -2.0E-4 -0.5131,2-2|C -0.2725 6.0E-4 0.4037,3-1|C 0.4658 1.2887 0.1581,0-2,4-1|C 0.4649 -1.2881 0.1586,1-2,4-1|H -0.6157 9.0E-4 1.4439,4-1|H -0.1219 2.2105 0.3203,5-1|H -0.1237 -2.2092 0.3218,6-1',
  '2-nitrosomalononitrile|C3HN3O|317729|3d|8|7|O 0.2236 2.3404 0.177|N 0.125 1.307 -0.489,0-2|N -2.3058 -1.0521 -0.1253|N 2.0833 -1.4143 -0.1229|C -0.0010 0.1017 0.3749,1-1|C -1.2869 -0.5407 0.0924,2-3,4-1|C 1.1619 -0.7419 0.0928,3-3,4-1|H 0.0245 0.4203 1.424,4-1',
  '2-nitrosooxyacetic acid ethyl ester|C4H7NO4|23544027|3d|16|15|O -1.6625 -0.4434 0.0031|O 1.8434 0.1986 -0.0043|O -0.4821 1.5403 0.0048|O 4.1177 0.0454 -0.0152|N 2.9822 -0.6586 0.0039,1-1,3-2|C -2.8939 0.286 -0.0061,0-1|C -4.0475 -0.6942 -0.0103,5-1|C 0.6715 -0.5918 0.0164,1-1|C -0.5288 0.3177 0.0077,0-1,2-2,7-1|H -2.9497 0.9195 0.8861,5-1|H -2.9391 0.9148 -0.9023,5-1|H -3.9953 -1.3472 -0.8878,6-1|H -4.0056 -1.3425 0.8712,6-1|H -5.0068 -0.1692 -0.0173,6-1|H 0.6309 -1.2274 -0.8759,7-1|H 0.6404 -1.1967 0.9302,7-1',
  '2-nitrosooxypropionic acid|C3H5NO4|23290707|3d|13|12|O 0.9194 -0.586 0.325|O -2.3592 0.5766 -0.5773|O -0.7242 1.5032 0.6956|O 2.9724 0.339 0.0039|N 1.7494 0.2059 -0.5176,0-1,3-2|C -0.3644 -0.6971 -0.2714,0-1|C -1.0542 -1.9126 0.3226,5-1|C -1.1393 0.5711 0.0191,1-1,2-2,5-1|H -0.2776 -0.8233 -1.359,5-1|H -1.1771 -1.8025 1.4063,6-1|H -0.453 -2.8137 0.1604,6-1|H -2.0443 -2.0696 -0.1164,6-1|H -2.8527 1.404 -0.3927,1-1',
  '2-nitrosopropane-1,3-diol|C3H7NO3|21430215|3d|14|13|O 2.424 0.3089 -0.2111|O -2.4142 0.3158 -0.2187|O -0.0091 -1.985 -0.2174|N -6.0E-4 -1.0246 0.5487,2-2|C -0.0030 0.2737 -0.2055,3-1|C 1.2629 1.0528 0.1446,0-1,4-1|C -1.2601 1.0584 0.1596,1-1,4-1|H -0.0084 0.0272 -1.2753,4-1|H 1.3148 1.2682 1.2181,5-1|H 1.2884 2.0025 -0.4004,5-1|H -1.2823 2.0165 -0.3705,6-1|H -1.316 1.2529 1.2367,6-1|H 3.1944 0.8523 0.0272,0-1|H -3.1892 0.8508 0.0238,1-1',
  '2-nitrosopropane|C3H7NO|79121|3d|12|11|O -1.8722 0 -0.2411|N -0.8595 0 0.4769,0-2|C 0.3858 0 -0.2984,1-1|C 1.1729 1.2595 0.0313,2-1|C 1.1729 -1.2595 0.0314,2-1|H 0.1415 0 -1.3676,2-1|H 2.1055 1.294 -0.5421,3-1|H 0.598 2.1605 -0.2123,3-1|H 1.431 1.3102 1.0958,3-1|H 2.1056 -1.294 -0.5421,4-1|H 0.5981 -2.1604 -0.2123,4-1|H 1.431 -1.3101 1.0957,4-1',
  '2-nitrosopropionamide|C3H6N2O2|23618742|3d|13|12|O 1.2637 0.9206 1.0054|O -2.1887 0.7485 -0.5337|N -1.3979 0.3785 0.3357,1-2|N 1.9329 0.0138 -0.9946|C -0.3055 -0.4619 -0.2338,2-1|C -0.3223 -1.8389 0.4081,4-1|C 1.0178 0.2393 0.0129,0-2,3-1,4-1|H -0.4753 -0.5597 -1.3134,4-1|H -0.1568 -1.7809 1.4906,5-1|H -1.2818 -2.3419 0.2437,5-1|H 0.4682 -2.4722 -0.0091,5-1|H 1.7239 -0.5625 -1.8035,3-1|H 2.8617 0.4202 -0.9541,3-1',
  '2-nitrosopropylamine|C3H8N2O|22105019|3d|14|13|O 2.1855 -0.543 0.3745|N -2.3368 -0.4342 0.252|N 1.3563 -0.1623 -0.4502,0-2|C 0.0566 0.1917 0.2038,2-1|C -1.0392 -0.725 -0.3488,1-1,3-1|C -0.2224 1.6729 -0.0313,3-1|H 0.1626 0.0227 1.2838,3-1|H -0.7853 -1.7748 -0.1576,4-1|H -1.1229 -0.6105 -1.4364,4-1|H -0.356 1.8915 -1.0971,5-1|H 0.6082 2.2909 0.3294,5-1|H -1.1246 1.9982 0.4966,5-1|H -2.2847 -0.5694 1.2608,1-1|H -3.0257 -1.1022 -0.0914,1-1',
  '2-oxonioacetate|C2H4O3|3698251|3d|9|8|O 1.7804 0.0344 0.3758|O -0.6751 1.2844 -0.0394|O -1.3804 -0.8749 0.2274|C 0.8191 -0.4718 -0.505,0-1|C -0.544 0.0279 -0.0587,1-1,2-2,3-1|H 1.0341 -0.1112 -1.5155,3-1|H 0.8732 -1.5648 -0.5014,3-1|H 2.7009 -0.1213 0.0416,0-1|H 1.6682 -0.3253 1.2933,0-1',
  '2-oxoniocarbonylpropylazanide|C4H9NO2|20731985|3d|16|15|O -2.0464 0.4047 0.9051|O -1.4465 -1.1111 -0.7353|N 2.6284 -0.3089 0.4612|C 0.2606 0.3651 0.1936|C 1.3373 -0.6951 -0.0996,2-1,3-1|C 0.4049 1.5542 -0.7557,3-1|C -1.1383 -0.209 0.0307,0-1,1-2,3-1|H 0.3687 0.7137 1.23,3-1|H 1.0247 -1.6566 0.3286,4-1|H 1.4141 -0.8648 -1.1808,4-1|H 0.2827 1.2478 -1.8008,5-1|H 1.3844 2.0317 -0.6513,5-1|H -0.3579 2.3133 -0.5491,5-1|H -2.7942 0.826 0.4096,0-1|H -2.3779 -0.234 1.5865,0-1|H 2.5514 -0.2995 1.4847,2-1',
  '2-phosphinideneacetaldehyde|C2H3OP|44717084|3d|7|6|P 2.0655 -0.155 1.0E-4|O -1.825 0.1097 1.0E-4|C 0.4827 0.4588 -1.0E-4,0-2|C -0.7232 -0.4134 -1.0E-4,1-2,2-1|H 0.2941 1.5429 -2.0E-4,2-1|H -0.5462 -1.5006 -2.0E-4,3-1|H 2.7203 1.1085 0,0-1',
  '2-phosphinideneacetic acid ethyl ester|C4H7O2P|23320745|3d|14|13|P 2.9279 0.6982 -0.4963|O -0.6598 0.3847 0.1595|O 0.5809 -1.5666 -0.0743|C -1.872 -0.3029 -0.1629,1-1|C -3.0225 0.6801 -0.1215,3-1|C 0.4484 -0.3816 0.158,1-1,2-2|C 1.5971 0.4881 0.5376,0-2,5-1|H -1.7909 -0.7362 -1.1661,3-1|H -2.0429 -1.1038 0.5652,3-1|H -3.1053 1.1349 0.8711,4-1|H -2.8575 1.4966 -0.8323,4-1|H -3.9676 0.1864 -0.3639,4-1|H 1.5328 0.9776 1.5207,6-1|H 3.6501 1.5754 0.3604,0-1',
  '2-phosphinideneacetic acid methyl ester|C3H5O2P|12165566|3d|11|10|P 2.4403 -0.5221 0.4802|O -0.8864 -0.7519 -0.1729|O -0.4163 1.4939 0.1965|C -2.2475 -0.5719 0.2289,1-1|C -0.1272 0.3602 -0.13,1-1,2-2|C 1.2371 -0.0081 -0.6026,0-2,4-1|H -2.2942 -0.2325 1.2681,3-1|H -2.7557 -1.5367 0.1517,3-1|H -2.7468 0.1422 -0.4331,3-1|H 1.4058 0.0563 -1.6873,5-1|H 3.45 -0.7299 -0.5008,0-1',
  '2-phosphinidenepropionic acid methyl ester|C4H7O2P|18724195|3d|14|13|P -1.8963 1.4577 0.1293|O 1.1073 0.1001 0.7514|O 0.6704 -0.1493 -1.5169|C -1.0977 -0.068 0.0766,0-2|C -1.6458 -1.4311 0.3978,3-1|C 0.3449 -0.044 -0.3505,1-1,2-2,3-1|C 2.5171 0.1346 0.5124,1-1|H -1.0702 -1.8719 1.2168,4-1|H -2.6962 -1.373 0.6944,4-1|H -1.5614 -2.0734 -0.4835,4-1|H 3.0227 0.2539 1.4743,6-1|H 2.7727 0.9853 -0.1267,6-1|H 2.8473 -0.8037 0.0561,6-1|H -3.1584 0.9598 0.5583,0-1',
  '2-phosphinoacetic acid ethyl ester|C4H9O2P|19610412|3d|16|15|P 3.2927 -0.223 -0.0196|O -0.7695 -0.4557 0.0033|O 0.5939 1.4047 0.0052|C -1.9245 0.3898 -0.0045,1-1|C 1.541 -0.8339 0.0166,0-1|C 0.434 0.1918 0.0075,1-1,2-2,4-1|C -3.1677 -0.4738 -0.0084,3-1|H -1.9178 1.025 0.8883,3-1|H -1.9091 1.0206 -0.9002,3-1|H 1.4272 -1.4406 0.9214,4-1|H 1.4056 -1.4808 -0.8571,4-1|H -3.1797 -1.1281 -0.8864,6-1|H -3.1882 -1.1238 0.8726,6-1|H -4.0715 0.1417 -0.0143,6-1|H 3.2985 0.2193 -1.3638,0-1|H 3.9096 -1.4689 -0.2833,0-1',
  '2-phosphinoacetic acid methyl ester|C3H7O2P|17938831|3d|13|12|P 2.7807 0.0555 -0.0158|O -1.2181 -0.6967 -0.0025|O -0.1047 1.3232 0.0076|C 1.1218 -0.7753 0.0149,0-1|C -0.1076 0.0999 0.0062,1-1,2-2,3-1|C -2.472 -0.0065 -0.0104,1-1|H 1.0853 -1.3944 0.9178,3-1|H 1.0722 -1.4316 -0.8609,3-1|H 2.7321 0.4988 -1.3587,0-1|H 3.5528 -1.1003 -0.2814,0-1|H -3.2709 -0.7528 -0.0169,5-1|H -2.5594 0.6094 -0.9105,5-1|H -2.572 0.6072 0.8899,5-1',
  '2-phosphinoacetic acid|C2H5O2P|18763741|3d|10|9|P -2.2742 -0.0697 -0.0357|O 1.7394 0.6543 -0.037|O 0.5774 -1.2981 0.012|C -0.6384 0.7876 0.0485,0-1|C 0.5958 -0.0741 0.0122,1-1,2-2,3-1|H -0.6106 1.3701 0.9752,3-1|H -0.5881 1.4795 -0.7991,3-1|H -2.0191 -1.0457 0.9568,0-1|H -1.9821 -0.9113 -1.1352,0-1|H 2.5363 0.083 -0.0677,1-1',
  '2-phosphinoacrylic acid|C3H5O2P|19873507|3d|11|10|P -1.9752 1.0188 -0.0016|O 1.6593 -0.8215 -0.0017|O 1.1285 1.3836 0.0011|C -0.6292 -0.2472 0.0018,0-1|C 0.7838 0.2107 -1.0E-4,1-1,2-2,3-1|C -0.967 -1.5444 5.0E-4,3-2|H -1.3697 1.9836 0.8381,0-1|H -2.8727 0.3962 0.8985,0-1|H -2.0047 -1.8663 -7.0E-4,5-1|H -0.23 -2.3404 4.0E-4,5-1|H 2.5907 -0.5135 -0.0023,1-1',
  '2-phosphinobutan-2-ol|C4H11OP|22913130|3d|17|16|P -0.64 -1.8018 -0.0512|O -0.4268 0.6795 -1.3275|C -0.4163 0.0708 -0.0311,0-1,1-1|C 0.9075 0.4562 0.666,2-1|C -1.5937 0.6747 0.7522,2-1|C 2.1692 -0.0795 -0.0083,3-1|H 0.9044 0.1229 1.7118,3-1|H 0.9912 1.5512 0.6822,3-1|H -1.5129 1.7678 0.7869,4-1|H -2.5511 0.457 0.2627,4-1|H -1.643 0.3038 1.7822,4-1|H 2.2005 0.1905 -1.0684,5-1|H 2.2538 -1.1662 0.0783,5-1|H 3.0545 0.3517 0.4713,5-1|H -1.7764 -1.8275 -0.8939,0-1|H 0.2906 -2.0732 -1.0818,0-1|H -1.1948 0.3187 -1.8021,1-1',
  '2-phosphinobutyric acid|C4H9O2P|13685730|3d|16|15|P 0.8433 -2.2483 0.2632|O 0.4941 1.7169 0.7354|O 1.5791 0.5985 -0.9121|C -0.0611 -0.5958 0.4378,0-1|C -1.3774 -0.658 -0.3555,3-1|C -2.2451 0.5811 -0.1732,4-1|C 0.7671 0.6055 0.0044,1-1,2-2,3-1|H -0.2698 -0.4979 1.5101,3-1|H -1.9616 -1.5321 -0.0402,4-1|H -1.1741 -0.7842 -1.4271,4-1|H -2.4245 0.7846 0.8872,5-1|H -1.7891 1.465 -0.6287,5-1|H -3.216 0.4302 -0.6564,5-1|H 2.0602 -1.8395 0.8588,0-1|H 1.2748 -2.0652 -1.0721,0-1|H 1.0238 2.4879 0.4402,1-1',
  '2-phosphinoethanol|C2H7OP|548215|3d|11|10|P -1.7341 0.5524 0.117|O 1.3784 0.7259 -0.1629|C -0.5049 -0.7743 -0.284,0-1|C 0.8605 -0.504 0.33,1-1,2-1|H -0.8883 -1.7366 0.0697,2-1|H -0.4206 -0.8229 -1.3751,2-1|H 1.5645 -1.3025 0.0749,3-1|H 0.8047 -0.4356 1.4214,3-1|H -1.9174 0.2196 1.4802,0-1|H -2.886 -0.1272 -0.3451,0-1|H 1.4427 0.6499 -1.1302,1-1',
  '2-phosphinoethylphosphine|C2H8P2|4361793|3d|12|11|P 2.2425 0.1293 -0.0051|P -2.2425 -0.1294 -0.0051|C 0.5222 -0.5553 0.0051,0-1|C -0.5222 0.5554 0.0051,1-1,2-1|H 0.4053 -1.1981 -0.8752,2-1|H 0.411 -1.192 0.8905,2-1|H -0.4128 1.1913 0.8912,3-1|H -0.4053 1.1995 -0.8742,3-1|H 2.0771 1.0682 1.0407,0-1|H 2.0688 1.0583 -1.0584,0-1|H -2.2428 -0.5929 -1.3421,1-1|H -2.9156 1.0842 -0.2817,1-1',
  '2-phosphinooxyacetaldehyde|C2H5O2P|22948996|3d|10|9|P 2.4381 -0.1588 6.0E-4|O 0.8264 -0.3772 -0.0014,0-1|O -1.8699 -0.6995 0.0010|C 0.0356 0.7901 0.0010,1-1|C -1.4303 0.4454 -0.0012,2-2,3-1|H 0.2268 1.3942 -0.8943,3-1|H 0.2251 1.3901 0.8994,3-1|H -2.1156 1.3103 -0.0034,4-1|H 2.5872 0.2217 1.3554,0-1|H 2.8193 -1.5043 0.2162,0-1',
  '2-phosphinooxyethanol|C2H7O2P|21043651|3d|12|11|P -2.5635 -0.2808 0.0018|O -1.1304 0.4764 0.0036,0-1|O 2.4121 -0.336 0.0057|C 0.0182 -0.3626 -0.0073,1-1|C 1.2635 0.5031 -0.0039,2-1,3-1|H 0.0289 -1.018 0.8742,3-1|H 0.0236 -1.0038 -0.8992,3-1|H 1.2838 1.1501 0.8794,4-1|H 1.2928 1.1441 -0.8912,4-1|H 3.1901 0.2472 0.0074,2-1|H -2.5707 -0.7024 1.3527,0-1|H -3.3851 0.8484 0.2293,0-1',
  '2-phosphinooxypropionaldehyde|C3H7O2P|23523031|3d|13|12|P 2.2892 -0.7626 0.1067|O 0.7152 -0.616 -0.2614,0-1|O -1.9158 -0.8889 -0.2589|C 0.0157 0.4304 0.3909,1-1|C 0.3517 1.7433 -0.2911,3-1|C -1.456 0.0938 0.3139,2-2,3-1|H 0.2585 0.4727 1.4617,3-1|H 0.1959 1.6741 -1.3741,4-1|H 1.3941 2.0373 -0.133,4-1|H -0.2834 2.5519 0.0862,4-1|H -2.1269 0.8036 0.8284,5-1|H 2.1429 -1.3506 1.3856,0-1|H 2.5342 -1.9884 -0.5561,0-1',
  '2-phosphinophosphinylideneacetic acid methyl ester|C3H6O2P2|21334337|3d|13|12|P -1.8894 -0.4366 -0.6966|P -3.5921 0.5576 0.2155,0-1|O 1.4637 0.8412 -0.0223|O 1.092 -1.443 0.1913|C 0.7401 -0.2807 0.1591,2-1,3-2|C -0.6815 0.1278 0.3592,0-2,4-1|C 2.8671 0.6338 -0.2062,2-1|H -0.8627 0.7948 1.2163,5-1|H 3.3407 1.6097 -0.3419,6-1|H 3.0469 0.0287 -1.1001,6-1|H 3.2984 0.1538 0.6776,6-1|H -4.5925 -0.369 -0.1622,1-1|H -3.4419 0.0579 1.5309,1-1',
  '2-phosphinopropan-1-ol|C3H9OP|17903865|3d|14|13|P -0.9195 -1.6224 -0.117|O 1.9975 -0.1067 0.1963|C -0.4075 0.1209 0.328,0-1|C 0.872 0.5182 -0.4119,1-1,2-1|C -1.5425 1.09 0.0045,2-1|H -0.2249 0.1291 1.4092,2-1|H 0.8455 0.2451 -1.4727,3-1|H 1.0318 1.5998 -0.3405,3-1|H -1.7691 1.1068 -1.068,4-1|H -2.4623 0.8209 0.5365,4-1|H -1.2762 2.1092 0.3055,4-1|H -1.8726 -1.7926 0.9152,0-1|H 0.131 -2.2885 0.5576,0-1|H 2.7849 0.1836 -0.295,1-1',
  '2-phosphinopropan-2-ol|C3H9OP|22913131|3d|14|13|P -1.8219 -0.0207 -0.0545|O 0.6567 0.0099 -1.3308|C 0.0647 -0.0011 -0.0252,0-1,1-1|C 0.5301 1.2636 0.7066,2-1|C 0.5705 -1.2516 0.7038,2-1|H 0.2028 2.1696 0.182,3-1|H 0.1571 1.3095 1.736,3-1|H 1.6253 1.3087 0.7381,3-1|H 0.2751 -2.1653 0.1739,4-1|H 0.1976 -1.3146 1.7322,4-1|H 1.6664 -1.2602 0.7373,4-1|H -1.9779 -1.3521 -0.5078,0-1|H -2.02 -0.3135 1.3158,0-1|H 0.218 0.7184 -1.8317,1-1',
  '2-phosphinopropane-1,3-diol|C3H9O2P|19858294|3d|15|14|P -0.0331 -1.9191 -0.2341|O -1.9669 0.609 -0.6074|O 2.3317 0.4226 -0.014|C 0.0545 -0.2009 0.5151,0-1|C -1.355 0.3849 0.6575,1-1,3-1|C 0.9688 0.7036 -0.317,2-1,3-1|H 0.4824 -0.3307 1.5165,3-1|H -2.0043 -0.2798 1.2387,4-1|H -1.3067 1.3459 1.1816,4-1|H 0.7984 1.7545 -0.0584,5-1|H 0.8145 0.5864 -1.3954,5-1|H -0.8741 -1.5936 -1.3249,0-1|H -1.0641 -2.4261 0.5921,0-1|H -2.8459 0.988 -0.4359,1-1|H 2.8732 1.0274 -0.5493,2-1',
  '2-phosphinopropionic acid|C3H7O2P|20434300|3d|13|12|P -2.0191 -0.9468 -0.1523|O 1.7373 0.7007 -0.2927|O 1.0327 -1.3395 0.4027|C -0.6152 0.2824 -0.3753,0-1|C -0.9124 1.5299 0.4559,3-1|C 0.7767 -0.2267 -0.0384,1-1,2-2,3-1|H -0.614 0.5401 -1.4411,3-1|H -0.8886 1.3116 1.5304,4-1|H -0.174 2.3176 0.2694,4-1|H -1.8973 1.9484 0.2186,4-1|H -1.6805 -1.36 1.1582,0-1|H -1.3982 -2.0381 -0.805,0-1|H 2.6341 0.3662 -0.0773,1-1',
  '2-phosphorosobutane|C4H9OP|23353095|3d|15|14|P 1.7455 -0.3855 -0.2601|O 2.0937 0.9516 0.2007,0-2|C -0.0335 -0.3809 0.305,0-1|C -0.8455 0.744 -0.3587,2-1|C -0.6659 -1.7411 0,2-1|C -2.2943 0.8119 0.113,3-1|H -0.0326 -0.235 1.3923,2-1|H -0.3823 1.7148 -0.1416,3-1|H -0.8343 0.6354 -1.451,3-1|H -0.7671 -1.9095 -1.0786,4-1|H -0.0628 -2.5611 0.4077,4-1|H -1.6589 -1.8309 0.4515,4-1|H -2.8744 -0.0471 -0.2361,5-1|H -2.7738 1.712 -0.2857,5-1|H -2.3513 0.8542 1.2052,5-1',
  '2-phosphorosoethanol|C2H5O2P|19371211|3d|10|9|P -1.1248 -0.5669 -0.3468|O 1.95 -0.7146 0.2609|O -2.3463 0.0106 0.2023,0-2|C 0.0495 0.7662 0.1777,0-1|C 1.4717 0.5047 -0.2941,1-1,3-1|H 0.0316 0.8172 1.2724,3-1|H -0.2935 1.7301 -0.2134,3-1|H 1.5244 0.4337 -1.3859,4-1|H 2.1309 1.3144 0.0351,4-1|H 2.8605 -0.8351 -0.0584,1-1',
  '2-phosphorosooxybutane|C4H9O2P|21951449|3d|16|15|P -1.8874 0.0742 0.5365|O -0.4978 -0.1225 -0.2724,0-1|O -2.7388 -0.7302 -0.3356,0-2|C 0.6397 0.5361 0.2775,1-1|C 1.9101 -0.1454 -0.2354,3-1|C 0.6006 2.0041 -0.1253,3-1|C 1.9735 -1.6163 0.1547,4-1|H 0.6442 0.4612 1.375,3-1|H 1.9494 -0.0826 -1.3299,4-1|H 2.795 0.3694 0.1562,4-1|H 0.5145 2.1098 -1.2127,5-1|H -0.2564 2.5263 0.3122,5-1|H 1.5062 2.5251 0.2023,5-1|H 1.9298 -1.7351 1.242,6-1|H 2.9111 -2.0585 -0.1972,6-1|H 1.1492 -2.184 -0.2879,6-1',
  '2-phosphorosooxyprop-1-ene|C3H5O2P|20596884|3d|11|10|P 1.4404 0.0060 0.6551|O 0.3076 -0.0254 -0.4821,0-1|O 2.5948 0.03 -0.2394,0-2|C -1.0194 -0.0554 -0.0999,1-1|C -1.686 1.271 0.0758,3-1|C -1.6374 -1.2263 0.0905,3-2|H -1.2196 1.8367 0.8885,4-1|H -1.6045 1.8583 -0.8445,4-1|H -2.7504 1.1655 0.3104,4-1|H -1.1165 -2.1672 -0.0534,5-1|H -2.6788 -1.2714 0.3907,5-1',
  '2-phosphorosooxypropane|C3H7O2P|10920462|3d|13|12|P 1.5247 0.4571 0.3443|O 0.2627 -0.4667 -0.0788,0-1|O 2.5766 -0.3577 -0.2576,0-2|C -1.0167 5.0E-4 0.3378,1-1|C -1.2696 1.3733 -0.2666,3-1|C -2.0777 -1.0066 -0.0791,3-1|H -1.0441 0.0703 1.4343,3-1|H -2.3155 1.6681 -0.1245,4-1|H -0.665 2.1608 0.1947,4-1|H -1.0593 1.382 -1.3424,4-1|H -3.0753 -0.6939 0.2437,5-1|H -1.862 -1.9892 0.3542,5-1|H -2.0853 -1.1377 -1.1668,5-1',
  '2-phosphorosopropan-2-ol|C3H7O2P|21532258|3d|13|12|P -1.1941 0.8972 -0.175|O 0.6898 -0.5552 1.3113|O -2.0889 -0.2264 0.0917,0-2|C 0.4561 0.0056 0.0135,0-1,1-1|C 0.5529 -1.1353 -1.0071,3-1|C 1.5841 1.0141 -0.2343,3-1|H -0.1857 -1.9193 -0.802,4-1|H 0.4075 -0.7858 -2.0355,4-1|H 1.5327 -1.6248 -0.9518,4-1|H 1.5705 1.8149 0.5154,5-1|H 1.5201 1.4734 -1.2274,5-1|H 2.5659 0.5332 -0.1473,5-1|H 1.5584 -0.9926 1.3021,1-1',
  '2-phosphorosopropane|C3H7OP|20975669|3d|12|11|P -1.002 0.8028 0.3187|O -1.9681 -0.1652 -0.1845,0-2|C 0.5348 -0.0146 -0.3392,0-1|C 1.7719 0.8122 0.0014,2-1|C 0.6634 -1.4352 0.2037,2-1|H 0.447 -0.0641 -1.4314,2-1|H 1.9153 0.9016 1.0845,3-1|H 2.6723 0.3491 -0.4171,3-1|H 1.7004 1.8253 -0.4106,3-1|H 0.7132 -1.4497 1.2988,4-1|H 1.5766 -1.9079 -0.1751,4-1|H -0.1763 -2.0691 -0.1019,4-1',
  '2-propargylguanidine|C4H7N3|10080329|3d|14|13|N -0.1894 -0.4064 -0.0054|N -2.4136 -1.0776 0.0014|N -2.0062 1.1649 0.0050|C -1.4513 -0.0954 1.0E-4,0-2,1-1,2-1|C 0.7637 0.6959 -0.0063,0-1|C 2.0988 0.1008 -1.0E-4,4-1|C 3.1981 -0.3822 0.0054,5-3|H 0.6429 1.3174 -0.901,4-1|H 0.6387 1.3239 0.8831,4-1|H -2.1597 -2.0595 -0.0023,1-1|H -3.4022 -0.8516 0.0046,1-1|H -3.0124 1.2929 0.0084,2-1|H -1.4393 2.0054 0.0038,2-1|H 4.1731 -0.8106 0.0103,6-1',
  '2-propargyloxyguanidine|C4H7N3O|19841616|3d|15|14|O -0.2795 -0.0554 -1.0E-4|N 0.8895 0.7202 2.0E-4,0-1|N 3.2112 0.4756 -2.0E-4|N 1.9467 -1.4284 1.0E-4|C 1.9433 -0.0525 0,1-2,2-1,3-1|C -1.3929 0.8248 1.0E-4,0-1|C -2.645 0.0676 -1.0E-4,5-1|C -3.6732 -0.5519 -1.0E-4,6-3|H -1.3473 1.465 0.889,5-1|H -1.3472 1.4654 -0.8884,5-1|H 3.3613 1.4787 -6.0E-4,2-1|H 4.0329 -0.1188 -9.0E-4,2-1|H 1.0797 -1.9546 0,3-1|H 2.8129 -1.9558 -7.0E-4,3-1|H -4.5853 -1.1016 0,7-1',
  '2-propoxyguanidine|C4H11N3O|13301061|3d|19|18|O 0.2151 -0.2562 -0.0019|N -0.8426 0.6655 -0.0015,0-1|N -3.1763 0.7264 0.0019|N -2.1715 -1.3267 0.0021|C 2.5937 -0.513 -0.0048|C 1.434 0.471 -0.0044,0-1,4-1|C 3.936 0.1959 0.0077,4-1|C -1.9883 0.037 8.0E-4,1-2,2-1,3-1|H 2.5147 -1.1751 0.8658,4-1|H 2.5239 -1.1634 -0.885,4-1|H 1.4788 1.1084 0.8868,5-1|H 1.4771 1.1072 -0.8964,5-1|H 4.0416 0.8206 0.9004,6-1|H 4.7509 -0.5348 0.0065,6-1|H 4.0509 0.8341 -0.8743,6-1|H -3.194 1.7405 6.0E-4,2-1|H -4.0686 0.2444 0.0027,2-1|H -3.0991 -1.7364 0.0047,3-1|H -1.3806 -1.9615 0.0017,3-1',
  '2-propylguanidine|C4H11N3|447907|3d|18|17|N -0.1169 -0.3254 0.245|N -2.2964 -1.1036 0.1193|N -1.9534 1.0964 -0.3678|C 2.2241 0.3595 0.4143|C 0.8012 0.8057 0.102,0-1,3-1|C 2.7117 -0.739 -0.5198,3-1|C -1.3703 -0.0935 0.0070,0-2,1-1,2-1|H 2.8961 1.2218 0.3362,3-1|H 2.2808 -0.0027 1.4477,3-1|H 0.5281 1.6078 0.7982,4-1|H 0.7656 1.2035 -0.9196,4-1|H 3.7535 -0.9885 -0.2943,5-1|H 2.1192 -1.6526 -0.4105,5-1|H 2.6596 -0.4166 -1.5646,5-1|H -2.0185 -2.0413 0.3878,1-1|H -3.281 -0.9432 -0.0632,1-1|H -2.953 1.1608 -0.5278,2-1|H -1.4153 1.9459 -0.4962,2-1',
  '2-propylisourea|C4H10N2O|19702084|3d|17|16|O 0.3333 -0.5376 -0.0051|N 2.5869 -0.8596 -3.0E-4|N 1.7094 1.3401 0.0041|C -2.0601 -0.566 0.0104|C -0.812 0.3032 -0.0051,0-1,3-1|C -3.3289 0.2673 -0.0039,3-1|C 1.5714 0.0525 -2.0E-4,0-1,1-1,2-2|H -2.0491 -1.2413 -0.8536,3-1|H -2.0481 -1.2116 0.8968,3-1|H -0.816 0.924 -0.9089,4-1|H -0.8085 0.9385 0.8886,4-1|H -3.3785 0.922 0.872,5-1|H -3.3793 0.8906 -0.9023,5-1|H -4.2095 -0.3825 0.0079,5-1|H 3.558 -0.5672 0.0037,1-1|H 2.3999 -1.8564 -0.0030,1-1|H 0.8261 1.8476 0.0017,2-1',
  '2-semicarbazidoacetic acid|C3H7N3O3|14476818|3d|16|15|O -3.3503 0.6776 -0.6228|O -2.5014 -1.1279 0.4642|O 2.2807 -1.1643 -0.6919|N -0.0101 -0.1529 0.5232|N 1.2125 0.4966 0.5381,3-1|N 3.4392 0.6872 0.0149|C -1.0228 0.6913 -0.0962,3-1|C -2.3462 -0.0197 -0.033,0-1,1-2,6-1|C 2.2985 -0.0879 -0.0964,2-2,4-1,5-1|H -0.7786 0.8712 -1.1487,6-1|H -1.119 1.6447 0.4351,6-1|H -0.2587 -0.3258 1.497,3-1|H 1.293 1.3766 1.0374,4-1|H 4.3177 0.3922 -0.398,5-1|H 3.434 1.5726 0.51,5-1|H -4.202 0.192 -0.5891,0-1',
  '2-semicarbazidopropionic acid|C4H9N3O3|12206170|3d|19|18|O 3.335 -0.6619 0.0032|O 2.4278 1.4131 -0.0845|O -2.369 0.7928 -1.0993|N -0.0747 0.5483 0.4681|N -1.2905 -0.0417 0.7857,3-1|N -3.5049 -0.5139 0.4081|C 0.958 -0.4533 0.3242,3-1|C 0.6041 -1.4229 -0.7907,6-1|C 2.2908 0.2017 0.0432,0-1,1-2,6-1|C -2.3767 0.1377 -0.0579,2-2,4-1,5-1|H 1.0739 -0.9995 1.2698,6-1|H 1.4155 -2.1397 -0.9614,7-1|H -0.2909 -2.0118 -0.5638,7-1|H 0.4396 -0.8998 -1.7405,7-1|H 0.1551 1.1745 1.2394,3-1|H -1.3634 -0.574 1.6468,4-1|H 4.1862 -0.2005 -0.1546,0-1|H -4.3819 -0.4757 -0.1004,5-1|H -3.4913 -1.05 1.2691,5-1',
  '2-semicarbazonoacetic acid methyl ester|C4H7N3O3|261240|3d|17|16|O 2.8492 0.7465 0.213|O 2.0531 -1.3536 -0.3875|O -2.946 -1.2162 0.4117|N -1.5812 0.5746 -0.152|N -0.4459 -0.1482 -0.027,3-1|N -3.8608 0.8316 -0.0823|C 0.6193 0.5288 -0.2735,4-2|C 1.934 -0.1663 -0.1618,0-1,1-2,6-1|C -2.7997 -0.0387 0.0867,2-2,3-1,5-1|C 4.178 0.2413 0.3726,0-1|H 0.6529 1.5877 -0.5842,6-1|H -1.511 1.5517 -0.4178,3-1|H 4.2008 -0.5255 1.153,9-1|H 4.8233 1.0701 0.6759,9-1|H 4.5466 -0.1622 -0.5755,9-1|H -4.8184 0.5271 0.0577,5-1|H -3.7169 1.7993 -0.3508,5-1',
  '2-semicarbazonoacetic acid|C3H5N3O3|95947|3d|14|13|O -3.2894 -0.8313 0.3989|O 2.4665 1.2663 0.3227|O -2.5784 1.2429 -0.293|N 1.1317 -0.5775 -0.132|N -0.0176 0.1193 0.0105,3-1|N 3.4187 -0.7724 -0.1365|C 2.3409 0.0753 0.0421,1-2,3-1,5-1|C -1.072 -0.5932 -0.175,4-2|C -2.4004 0.0704 -0.0377,0-1,2-2,7-1|H 1.079 -1.5644 -0.363,3-1|H -1.0886 -1.6625 -0.449,7-1|H 4.3719 -0.4384 -0.0413,5-1|H 3.2918 -1.7519 -0.3676,5-1|H -4.1851 -0.447 0.5096,0-1',
  '2-semicarbazonopropionic acid|C4H7N3O3|94796|3d|17|16|O 2.6832 -0.5443 1.2102|O 2.8023 -0.6989 -1.0795|O -2.56 -1.4521 0.0097|N -0.0966 -0.2307 -0.0133|N -1.253 0.4666 -0.0098,3-1|N -3.5429 0.6234 0.0042|C 1.0008 0.4565 -0.0317,3-2|C 1.1494 1.951 -0.0434,6-1|C 2.2692 -0.3449 -0.0483,0-1,1-2,6-1|C -2.4523 -0.2267 0.0020,2-2,4-1,5-1|H 2.2064 2.2313 -0.054,7-1|H 0.6717 2.3622 -0.9368,7-1|H 0.6861 2.375 0.8516,7-1|H -1.224 1.4794 -0.0183,4-1|H -4.491 0.2625 0.0125,5-1|H -3.431 1.6317 -0.0022,5-1|H 3.521 -1.053 1.2497,0-1',
  '2-silylethylsilane|C2H10Si2|4641696|3d|14|13|Si 2.3042 0.128 0.0137|Si -2.3043 -0.1278 0.0137|C 0.5521 -0.5341 -0.0137,0-1|C -0.5519 0.5338 -0.0137,1-1,2-1|H 0.4447 -1.1732 -0.8991,2-1|H 0.4295 -1.1903 0.8573,2-1|H -0.4445 1.173 -0.8991,3-1|H -0.4293 1.1901 0.8572,3-1|H 2.52 0.9463 1.234,0-1|H 2.5475 0.973 -1.183,0-1|H 3.2717 -0.9984 0.0123,0-1|H -2.5203 -0.946 1.234,1-1|H -2.5479 -0.9728 -1.183,1-1|H -3.2715 0.9989 0.0122,1-1',
  '2-silylethynylsilane|C2H6Si2|136830|3d|10|9|Si -2.4548 0.0013 1.0E-4|Si 2.4548 0.0013 2.0E-4|C -0.6 -0.0011 0,0-1|C 0.6 -0.0015 -3.0E-4,1-1,2-3|H -2.9775 -1.3386 0.3698,0-1|H -2.9754 0.3522 -1.3456,0-1|H -2.9744 0.9923 0.9763,0-1|H 2.9767 -0.8027 1.1343,1-1|H 2.9736 1.3866 0.1303,1-1|H 2.9769 -0.5775 -1.2637,1-1',
  '2-ureidoacetamide|C3H7N3O2|12385939|3d|15|14|O -1.6451 -1.1809 0.7056|O 1.5541 1.2769 0.5389|N 0.62 -0.4519 -0.7083|N -2.6035 0.8401 0.1739|N 2.7262 -0.6693 0.2089|C -0.6288 0.1781 -1.0218,2-1|C -1.6449 -0.1425 0.0501,0-2,3-1,5-1|C 1.622 0.1494 0.0527,1-2,2-1,4-1|H -0.4813 1.2593 -1.1076,5-1|H -0.9854 -0.2162 -1.9777,5-1|H 0.7762 -1.398 -1.0424,2-1|H -3.3571 0.7499 0.8473,3-1|H -2.5988 1.6825 -0.3924,3-1|H 2.7639 -1.5967 -0.2002,4-1|H 3.5352 -0.3646 0.74,4-1',
  '2-ureidoacetic acid methyl ester|C4H8N2O3|13572150|3d|17|16|O 1.2095 0.8622 -0.1882|O 2.4498 -1.0132 0.2997|O -1.8718 -0.1617 1.3452|N -0.9484 -0.4582 -0.7704|N -2.8613 0.7995 -0.4897|C 0.1664 -1.277 -0.3899,3-1|C 1.4039 -0.4785 -0.0533,0-1,1-2,5-1|C -1.8872 0.0391 0.132,2-2,3-1,4-1|C 2.339 1.6878 0.1146,0-1|H -0.1075 -1.8744 0.4849,5-1|H 0.3946 -1.931 -1.2362,5-1|H -1.0458 -0.2066 -1.7494,3-1|H 2.0468 2.7308 -0.0338,8-1|H 3.169 1.4562 -0.5596,8-1|H 2.6382 1.5521 1.1584,8-1|H -2.8574 0.9538 -1.4923,4-1|H -3.6124 1.2273 0.0415,4-1',
  '2-ureidoacetimidic acid methyl ester|C4H9N3O2|13318648|3d|18|17|O 1.4649 0.82 -0.4521|O -1.6945 1.0702 -0.7743|N -0.9373 -0.969 0.0541|N 2.1641 -1.1356 0.6323|N -2.7961 0.0539 0.9646|C 0.1821 -1.1399 -0.8227,2-1|C 1.3587 -0.5006 -0.1531,0-1,3-2,5-1|C -1.7961 0.1298 0.0117,1-2,2-1,4-1|C 2.0542 1.6713 0.5396,0-1|H -0.0083 -0.6732 -1.7936,5-1|H 0.3615 -2.2096 -0.9604,5-1|H -1.1056 -1.6793 0.7602,2-1|H 1.7588 1.3724 1.5505,8-1|H 1.6948 2.689 0.364,8-1|H 3.1422 1.6617 0.431,8-1|H 2.9068 -0.5205 0.9734,3-1|H -2.8636 -0.7303 1.6045,4-1|H -3.495 0.784 1.0519,4-1',
  '2-ureidoacrylic acid|C4H6N2O3|21885115|3d|15|14|O 1.5042 0.9307 -1.2052|O -1.2254 1.3218 0.0182|O 1.5633 1.1162 1.0597|N -0.7167 -0.9531 0.0128|N -2.9013 -0.2463 -0.0179|C 0.6445 -0.8548 0.034,3-1|C -1.5725 0.1416 0.0062,1-2,3-1,4-1|C 1.2776 0.4851 0.0536,0-1,2-2,5-1|C 1.4265 -1.9412 0.0387,5-2|H -1.1272 -1.8829 5.0E-4,3-1|H 1.0066 -2.9422 0.0254,8-1|H 2.5087 -1.8581 0.0563,8-1|H -3.1713 -1.2241 -0.0276,4-1|H -3.6484 0.44 -0.026,4-1|H 1.9232 1.8178 -1.2107,0-1',
  '2-ureidoethoxyurea|C4H10N4O3|3453655|3d|21|20|O -0.858 0.3945 -0.4191|O 3.3707 0.3775 1.0611|O -3.0193 -1.1748 -0.82|N 1.9537 -0.0688 -0.7295|N -2.0028 0.5132 0.3899,0-1|N 3.3375 -1.7096 0.1055|N -4.1229 -0.1681 0.9217|C 1.351 1.2327 -0.8356,3-1|C 0.1044 1.3416 0.0234,0-1,7-1|C 2.9215 -0.3949 0.2161,1-2,3-1,5-1|C -3.036 -0.3434 0.0866,2-2,4-1,6-1|H 1.0985 1.3745 -1.8916,7-1|H 2.0804 1.9947 -0.5427,7-1|H -0.3097 2.353 -0.0654,8-1|H 0.3512 1.1497 1.075,8-1|H 1.6473 -0.7928 -1.3723,3-1|H -2.0092 1.2016 1.1342,4-1|H 2.9552 -2.332 -0.5984,5-1|H 4.0408 -2.0922 0.7285,5-1|H -4.962 -0.7286 0.8185,6-1|H -4.1157 0.5239 1.6634,6-1',
  '2-ureidoethylurea|C4H10N4O2|74614|3d|20|19|O 3.0898 -0.7564 -0.5496|O -3.0898 -0.7563 0.5498|N 1.3039 0.1648 0.6178|N -1.3039 0.1647 -0.6179|N 3.1573 1.4224 0.1704|N -3.1574 1.4224 -0.1704|C 0.4481 -1.0166 0.6174,2-1|C -0.4481 -1.0166 -0.6174,3-1,6-1|C 2.5532 0.1858 0.0306,0-2,2-1,4-1|C -2.5531 0.1858 -0.0307,1-2,3-1,5-1|H 1.0742 -1.9145 0.6296,6-1|H -0.1435 -0.9868 1.5382,6-1|H 0.1434 -0.9869 -1.5382,7-1|H -1.0741 -1.9146 -0.6295,7-1|H 0.9552 1.0101 1.0593,2-1|H -0.9552 1.0098 -1.0594,3-1|H 2.6993 2.1885 0.6524,4-1|H 4.0817 1.6008 -0.2077,4-1|H -2.6994 2.1885 -0.6525,5-1|H -4.0817 1.6008 0.2077,5-1',
  '2-ureidooxyacetic acid methyl ester|C4H8N2O4|12491985|3d|18|17|O 0.465 0.1419 0.0017|O -2.9935 -0.72 -0.0092|O -1.9407 1.3341 0.0169|O 2.9194 1.2845 -0.0152|N 1.6374 -0.6398 0.0050,0-1|N 3.9227 -0.7791 0.0011|C -0.6548 -0.721 0.0104,0-1|C -1.9102 0.111 0.0071,1-1,2-2,6-1|C 2.8232 0.0581 -0.0027,3-2,4-1,5-1|C -4.2685 -0.0697 -0.0151,1-1|H -0.648 -1.3475 -0.8884,6-1|H -0.6453 -1.3352 0.9177,6-1|H 1.5511 -1.65 0.0146,4-1|H -4.3895 0.5346 0.889,9-1|H -5.0434 -0.8407 -0.0281,9-1|H -4.3737 0.5492 -0.9112,9-1|H 4.8669 -0.4082 -0.0049,5-1|H 3.8208 -1.7883 0.011,5-1',
  '2-ureidopropionamide|C4H9N3O2|18474146|3d|18|17|O -1.954 1.3788 -0.4329|O 2.2548 -0.9335 0.7598|N 0.6072 0.3547 -0.2595|N -2.665 -0.2515 1.0205|N 2.7877 1.0888 -0.187|C -0.5058 -0.5289 -0.0299,2-1|C -0.6756 -1.5064 -1.1822,5-1|C -1.7553 0.3183 0.155,0-2,3-1,5-1|C 1.906 0.0797 0.1562,1-2,2-1,4-1|H -0.3108 -1.092 0.8907,5-1|H -0.8637 -0.9793 -2.1246,6-1|H 0.2238 -2.1167 -1.3166,6-1|H -1.5218 -2.1786 -1.0051,6-1|H 0.446 1.214 -0.7768,2-1|H -2.496 -1.1386 1.4836,3-1|H -3.5477 0.206 1.223,3-1|H 2.4813 1.918 -0.6845,4-1|H 3.7722 1.0292 0.0504,4-1',
  '2-ureidopropionic acid|C4H8N2O3|426409|3d|17|16|O -1.6303 1.585 0.1773|O -2.8638 -0.1778 -0.5355|O 2.2505 -0.8683 -0.8506|N 0.5951 0.2968 0.2945|N 2.7786 1.0034 0.3692|C -0.5247 -0.5386 -0.0775,3-1|C -0.7178 -1.6501 0.9402,5-1|C -1.7839 0.2895 -0.1915,0-1,1-2,5-1|C 1.8962 0.06 -0.126,2-2,3-1,4-1|H -0.3195 -0.9634 -1.0667,5-1|H -1.5509 -2.303 0.6587,6-1|H 0.1828 -2.2675 1.0252,6-1|H -0.9374 -1.2438 1.9345,6-1|H 0.4279 1.0835 0.9149,3-1|H 2.4678 1.7629 0.9655,4-1|H 3.768 0.9637 0.1488,4-1|H -2.4719 2.0854 0.1172,0-1',
  '2-vinylguanidine|C3H7N3|22037678|3d|13|12|N -0.2209 -0.6963 -0.1948|N 2.1666 -0.5882 0.1962|N 0.9297 1.3131 -0.0035|C 0.9086 -0.0633 -0.0132,0-2,1-1,2-1|C -1.3513 0.0386 -0.3845,0-1|C -2.4326 -0.0039 0.3998,4-2|H 2.3171 -1.5909 0.2216,1-1|H 2.9756 0.0090 0.3277,1-1|H 0.1062 1.8921 -0.1181,2-1|H 1.8029 1.811 0.1355,2-1|H -1.3769 0.6706 -1.2691,4-1|H -3.3049 0.5976 0.1691,5-1|H -2.4647 -0.6354 1.281,5-1',
  '2-vinyloxyacetamide|C4H7NO2|20688852|3d|14|13|O 0.8271 0.2606 0.14|O -1.6416 1.2962 0.013|N -2.6254 -0.7801 -0.1181|C -0.2326 -0.6676 0.0454,0-1|C -1.5478 0.0726 -0.0189,1-2,2-1,3-1|C 2.0398 -0.3498 0.1996,0-1|C 3.1805 0.1682 -0.261,5-2|H -0.1305 -1.2744 -0.863,3-1|H -0.2552 -1.3207 0.9273,3-1|H -2.5187 -1.7892 -0.1426,2-1|H -3.5726 -0.4202 -0.1702,2-1|H 2.0246 -1.3205 0.678,5-1|H 4.1119 -0.3792 -0.17,6-1|H 3.2005 1.1434 -0.7345,6-1',
  '2-vinyloxyacetic acid|C4H6O3|19775923|3d|13|12|O 0.8462 -0.2691 -0.1439|O -2.5532 0.8054 0.1275|O -1.6699 -1.2896 -0.0084|C -0.2181 0.6579 -0.0625,0-1|C -1.5276 -0.0763 0.0181,1-1,2-2,3-1|C 1.9872 0.3321 -0.2003,0-1|C 3.1354 -0.1603 0.2696,5-2|H -0.1181 1.2732 0.8407,3-1|H -0.2494 1.2887 -0.9603,3-1|H 1.9987 1.2985 -0.688,5-1|H 4.0577 0.4019 0.1747,6-1|H 3.1728 -1.1292 0.7553,6-1|H -3.4214 0.352 0.1824,1-1',
  '2-vinyloxyacetonitrile|C4H5NO|22218878|3d|11|10|O -0.5228 0.2674 -0.1881|N 2.8621 0.4146 0.0135|C 0.487 -0.6958 0.0923,0-1|C -1.7615 -0.2801 -0.1539,0-1|C 1.8113 -0.076 0.0483,1-3,2-1|C -2.876 0.3699 0.1879,3-2|H 0.4505 -1.5041 -0.6493,2-1|H 0.3198 -1.1282 1.087,2-1|H -1.7991 -1.3205 -0.4493,3-1|H -3.8344 -0.137 0.183,5-1|H -2.8476 1.4145 0.4771,5-1',
  '2-vinyloxyethanehydroxamic acid|C4H7NO3|18922763|3d|15|14|O 1.3341 -0.2625 0.1416|O -1.1245 -1.3182 0.0423|O -3.44 0.0889 -0.0912|N -2.1812 0.6986 -0.057,2-1|C 0.2586 0.6496 0.0545,0-1|C -1.0649 -0.0887 0.0104,1-2,3-1,4-1|C 2.5372 0.3672 0.185,0-1|C 3.6808 -0.1349 -0.2857,6-2|H 0.2396 1.3103 0.9308,4-1|H 0.3413 1.2532 -0.8581,4-1|H -2.1736 1.7121 -0.0135,3-1|H 2.5122 1.3397 0.659,6-1|H 4.6043 0.4275 -0.2074,7-1|H 3.7111 -1.1119 -0.7549,7-1|H -3.9457 0.6985 0.4724,2-1',
  '2-vinyloxyethanol|C4H8O2|12995|3d|14|13|O -0.61 0.4206 0.1598|O 2.9445 -0.2864 -0.114|C 0.5572 -0.3833 0.038,0-1|C 1.7759 0.5182 -0.0126,1-1,2-1|C -1.7369 -0.3312 0.189,0-1|C -2.9307 0.0621 -0.2602,4-2|H 0.6453 -1.0657 0.894,2-1|H 0.5113 -0.9939 -0.8734,2-1|H 1.8463 1.1466 0.8813,3-1|H 1.731 1.186 -0.8788,3-1|H -1.6093 -1.3097 0.6333,4-1|H 2.9862 -0.8441 0.6815,1-1|H -3.7896 -0.5962 -0.1945,5-1|H -3.0671 1.0441 -0.6991,5-1',
  '2-vinyloxyethylamine|C4H9NO|5222844|3d|15|14|O 0.6163 0.4154 -0.161|N -2.9872 -0.2732 0.1167|C -1.7676 0.5134 0.0078,1-1|C -0.5472 -0.392 -0.0377,0-1,2-1|C 1.747 -0.3317 -0.1873,0-1|C 2.9386 0.0681 0.2614,4-2|H -1.691 1.1984 0.8597,2-1|H -1.8037 1.1391 -0.8914,2-1|H -0.6235 -1.0699 -0.8986,3-1|H -0.4894 -0.991 0.881,3-1|H -3.0762 -0.8847 -0.6939,1-1|H -3.7943 0.3485 0.0952,1-1|H 1.624 -1.3121 -0.6288,4-1|H 3.8005 -0.5866 0.1982,5-1|H 3.0704 1.0521 0.6976,5-1',
  '2-vinyloxyethylhydrazine|C4H10N2O|11434920|3d|17|16|O 1.1833 0.3862 -0.1858|N -2.3776 -0.4957 0.0953|N -3.5401 0.3327 0.0529,1-1|C -1.2042 0.3539 -0.0437,1-1|C 0.0669 -0.4801 -0.0308,0-1,3-1|C 2.3553 -0.2941 -0.1629,0-1|C 3.5165 0.1971 0.2749,5-2|H -1.1552 1.0866 0.7727,3-1|H -1.2407 0.9313 -0.9774,3-1|H 0.0402 -1.2048 -0.8558,4-1|H 0.1482 -1.0263 0.9186,4-1|H -2.4149 -1.1667 -0.6713,1-1|H -3.6521 0.713 -0.8866,2-1|H -4.362 -0.2469 0.2183,2-1|H 2.2943 -1.3015 -0.5535,5-1|H 4.4154 -0.4087 0.2537,6-1|H 3.5861 1.2083 0.6601,6-1',
  '2-vinylperoxyethanol|C4H8O3|17872584|3d|15|14|O -0.0315 0.4714 0.1721|O 3.5 -0.3275 -0.1434|O -1.1689 -0.4378 0.2233,0-1|C 1.1129 -0.3624 0.0351,0-1|C 2.354 0.507 -0.0267,1-1,3-1|C -2.2582 0.3061 -0.097,2-1|C -3.5084 -0.1569 -0.1633,5-2|H 1.1736 -1.0507 0.8862,3-1|H 1.0263 -0.9654 -0.8764,3-1|H 2.4447 1.1183 0.8773,4-1|H 2.3112 1.1834 -0.887,4-1|H 4.2755 0.258 -0.1805,1-1|H -2.0471 1.3466 -0.3061,5-1|H -4.3281 0.5019 -0.4271,6-1|H -3.7307 -1.1976 0.0442,6-1',
  '3,3,3-triaminopropan-1-ol|C3H11N3O|17902154|3d|18|17|O -2.8867 0.2607 0.0285|N 1.904 1.1058 0.0715|N 1.0941 -0.7047 -1.2404|N 1.1255 -0.8821 1.1258|C 0.9172 0.0332 0.0086,1-1,2-1,3-1|C -0.5142 0.6103 0.0336,4-1|C -1.64 -0.4233 -0.0277,0-1,5-1|H -0.6558 1.2164 0.9406,5-1|H -0.6514 1.318 -0.7973,5-1|H -1.5936 -1.1154 0.8183,6-1|H -1.6151 -0.9935 -0.9605,6-1|H 1.7634 1.6479 0.923,1-1|H 1.7535 1.7523 -0.702,1-1|H 2.055 -1.0407 -1.2893,2-1|H 0.5098 -1.5392 -1.232,2-1|H 2.0874 -1.2173 1.1055,3-1|H 1.0175 -0.3764 2.0039,3-1|H -3.5847 -0.4153 -0.0094,0-1',
  '3,3,3-triaminopropionic acid|C3H9N3O2|23129896|3d|17|16|O -1.9654 1.1684 -0.0958|O -2.0114 -1.108 -0.1055|N 1.0539 1.0934 -0.9746|N 1.1369 -1.2739 -0.7232|N 2.2923 0.1262 0.8095|C 1.0899 -0.0013 -0.0103,2-1,3-1,4-1|C -0.1382 0.0522 0.9152,5-1|C -1.4579 -0.0571 0.1847,0-1,1-2,6-1|H -0.1507 0.9791 1.506,6-1|H -0.1146 -0.7608 1.6543,6-1|H 1.879 1.0386 -1.5697,2-1|H 0.2513 0.9828 -1.5924,2-1|H 0.3323 -1.3515 -1.3435,3-1|H 1.96 -1.2876 -1.3235,3-1|H 2.3124 -0.6189 1.5047,4-1|H 2.2587 1.0008 1.3317,4-1|H -2.8256 1.1103 -0.5637,0-1',
  '3,3,3-trichloro-1,1,2-trifluoro-prop-1-ene|C3Cl3F3|18915997|3d|9|8|Cl 1.3323 -1.1273 -1.449|Cl 2.3491 1.18 -0.0255|Cl 1.3492 -1.0852 1.475|F -0.3857 1.8595 -4.0E-4|F -2.6201 0.4682 -5.0E-4|F -1.4079 -1.5238 9.0E-4|C 1.0957 -0.105 0,0-1,1-1,2-1|C -0.2795 0.5077 -4.0E-4,3-1,6-1|C -1.4331 -0.1741 -1.0E-4,4-1,5-1,7-2',
  '3,3,3-trichloro-1,1-difluoro-prop-1-ene|C3HCl3F2|18785192|3d|9|8|Cl 1.2461 -0.9801 -1.4395|Cl 2.376 1.294 0.0105|Cl 1.2172 -0.9334 1.4578|F -2.6214 0.8486 -0.0145|F -1.5228 -1.2085 0.0268|C 1.0612 0.0829 -0.0141,0-1,1-1,2-1|C -0.2834 0.7563 -0.0231,5-1|C -1.4728 0.1402 -0.0039,3-1,4-1,6-2|H -0.3037 1.8444 -0.0491,6-1',
  '3,3,3-trichloro-2-methyl-prop-1-ene|C4H5Cl3|20862|3d|12|11|Cl -1.2583 1.4628 0.7981|Cl -1.2704 -1.4245 0.8485|Cl -1.1924 -0.0654 -1.6901|C 0.9421 0.068 0.0122|C -0.5807 0.0022 -9.0E-4,0-1,1-1,2-1,3-1|C 1.6951 -1.2462 0.0444,3-1|C 1.6645 1.2031 -0.0122,3-2|H 2.7709 -1.111 -0.1145,5-1|H 1.5708 -1.7419 1.0122,5-1|H 1.3369 -1.9119 -0.7477,5-1|H 1.2132 2.1868 -0.067,6-1|H 2.75 1.1797 -6.0E-4,6-1',
  '3,3,3-trichloroprop-1-ene|C3H3Cl3|16690|3d|9|8|Cl 0.4647 0.4902 -1.7113|Cl 1.6241 0.8778 0.931|Cl 0.7218 -1.7521 0.1083|C 0.3665 -0.0065 0.0086,0-1,1-1,2-1|C -0.9833 0.3886 0.5431,3-1|C -2.1939 0.0020 0.1204,4-2|H -0.9937 1.0784 1.3875,4-1|H -3.0913 0.3699 0.6055,5-1|H -2.3092 -0.686 -0.7097,5-1',
  '3,3,3-trichloroprop-1-yne|C3HCl3|19010338|3d|7|6|Cl 0.9745 1.2737 -1.0968|Cl 0.9736 0.3132 1.6517|Cl 0.9741 -1.587 -0.5544|C 0.401 1.0E-4 0,0-1,1-1,2-1|C -1.061 1.0E-4 -2.0E-4,3-1|C -2.2622 0 -2.0E-4,4-3|H -3.3272 0 -3.0E-4,5-1',
  '3,3,3-trifluoro-2-(fluoromethyl)prop-1-ene|C4H4F4|20793151|3d|12|11|F -1.1046 -1.4543 0.0020|F -1.6479 0.3515 1.096|F -1.6876 0.3423 -1.0806|F 2.7347 -0.3141 -0.0041|C 0.4433 0.3307 -0.0035|C -0.9904 -0.1011 -0.0027,0-1,1-1,2-1,4-1|C 1.4545 -0.7792 7.0E-4,3-1,4-1|C 0.798 1.6242 -0.0077,4-2|H 1.3355 -1.4094 -0.886,6-1|H 1.3384 -1.4001 0.8942,6-1|H 0.0466 2.4072 -0.0107,7-1|H 1.8378 1.9316 -0.0082,7-1',
  '3,3,3-trifluoro-2-methyl-prop-1-ene|C4H5F3|136214|3d|12|11|F -1.0413 -1.2957 6.0E-4|F -1.1966 0.5888 -1.0785|F -1.1539 0.5847 1.098|C 0.8745 0.0863 -0.0049|C -0.619 -0.0049 -0.0022,0-1,1-1,2-1,3-1|C 1.6135 -1.2195 -0.0042,3-1|C 1.5228 1.2603 -0.0087,3-2|H 2.6996 -1.0785 -0.0066,5-1|H 1.3572 -1.8019 0.8868,5-1|H 1.3536 -1.805 -0.8923,5-1|H 0.9775 2.1984 -0.0096,6-1|H 2.6064 1.3107 -0.011,6-1',
  '3,3,3-trifluoroprop-1-ene|C3H3F3|12672|3d|9|8|F 1.3665 -0.9756 0.1015|F 0.6146 0.6247 -1.1715|F 0.6546 0.8811 0.9919|C 0.4092 -0.0184 0.0058,0-1,1-1,2-1|C -0.9549 -0.6075 0.071,3-1|C -2.0901 0.0958 0.0012,4-2|H -1.0225 -1.6862 0.1833,4-1|H -3.0517 -0.4023 0.0559,5-1|H -2.0771 1.1743 -0.1108,5-1',
  '3,3,3-trifluoroprop-1-yne|C3HF3|69578|3d|7|6|F -0.9247 1.1501 0.5216|F -0.9249 -0.1233 -1.2567|F -0.9247 -1.0267 0.7352|C -0.443 0 0,0-1,1-1,2-1|C 1.0085 0 0,3-1|C 2.2089 0 0,4-3|H 3.2739 1.0E-4 -1.0E-4,5-1',
  '3,3,4,4-tetrafluorobut-1-ene|C4H4F4|555149|3d|12|11|F -0.0189 -1.7017 0.4577|F -0.1873 -0.4636 -1.3226|F 1.0029 1.6311 -0.0125|F 2.1661 -0.2058 -0.0883|C -0.1624 -0.4147 0.0378,0-1,1-1|C 1.0639 0.3634 0.4638,2-1,3-1,4-1|C -1.4227 0.1661 0.5993,4-1|C -2.4417 0.6253 -0.1352,6-2|H 1.1985 0.3904 1.549,5-1|H -1.5102 0.2013 1.6824,6-1|H -3.3269 1.0272 0.3458,7-1|H -2.4151 0.6114 -1.2189,7-1',
  '3,3,4-trifluorobut-1-ene|C4H5F3|20793156|3d|12|11|F 0.3774 -1.4149 -0.4963|F 0.0040 -0.2677 1.3145|F 2.261 0.429 0.1145|C 0.0142 -0.1835 -0.0441,0-1,1-1|C 1.0827 0.8106 -0.4522,2-1,3-1|C -1.3297 0.185 -0.5913,3-1|C -2.4096 0.4416 0.1548,5-2|H 0.8596 1.8191 -0.0916,4-1|H 1.2296 0.8315 -1.536,4-1|H -1.4264 0.2325 -1.6731,5-1|H -3.353 0.6966 -0.3158,6-1|H -2.3767 0.4042 1.2377,6-1',
  '3,3,4-trifluorobut-1-yne|C4H3F3|22886906|3d|10|9|F 0.2816 0.9966 -1.081|F 0.2954 0.9615 1.099|F 2.2655 -0.5035 0.0068|C 0.0464 0.2085 -0.0018,0-1,1-1|C 0.9876 -0.9717 -0.0269,2-1,3-1|C -1.3599 -0.1849 9.0E-4,3-1|C -2.5166 -0.5064 0.0030,5-3|H 0.8523 -1.6199 0.844,4-1|H 0.8755 -1.564 -0.94,4-1|H -3.5426 -0.7917 0.0049,6-1',
  '3,3-diamino-2-keto-propionic acid|C3H6N2O3|22676957|3d|14|13|O 0.0282 1.6052 -0.3186|O 2.3279 0.5831 -0.1702|O 1.427 -1.4399 0.431|N -2.2463 0.4729 0.7854|N -1.6552 -0.9532 -1.0405|C -1.2261 -0.4105 0.2386,3-1,4-1|C 0.0085 0.4194 -0.0191,0-2,5-1|C 1.3359 -0.2771 0.0934,1-1,2-2,6-1|H -1.0151 -1.2089 0.9554,5-1|H -1.952 0.8127 1.7005,3-1|H -3.1009 -0.0594 0.9429,3-1|H -2.4997 -1.5067 -0.9019,4-1|H -1.9216 -0.1902 -1.662,4-1|H 3.2127 0.1689 -0.0819,1-1',
  '3,3-diamino-2-methyl-acrylic acid|C4H8N2O2|20238431|3d|16|15|O -2.0047 -0.3406 -0.9462|O -1.6414 1.05 0.8224|N 2.4448 -0.3189 -0.0394|N 1.1416 1.6245 -0.2802|C 0.0747 -0.4853 0.0951|C 1.198 0.2655 -0.0642,2-1,3-1,4-2|C 0.0488 -1.9695 0.3507,4-1|C -1.2618 0.1743 0.0618,0-1,1-2,4-1|H 0.9157 -2.3098 0.9245,6-1|H -0.8356 -2.2455 0.936,6-1|H 0.0138 -2.5159 -0.5969,6-1|H 2.5563 -1.3182 0.0645,2-1|H 3.2577 0.2676 -0.1807,2-1|H 0.2558 2.1113 -0.3199,3-1|H 2.0072 2.134 -0.4044,3-1|H -2.8927 0.0733 -0.9963,0-1',
  '3,3-diamino-4-keto-butyric acid|C4H8N2O3|17908625|3d|17|16|O 2.8743 -0.4008 0.3379|O -1.5752 1.7784 0.317|O 1.4599 1.185 -0.4588|N -1.7937 -1.5885 0.3302|N -1.0699 -0.2151 -1.4721|C -0.8665 -0.5275 -0.0613,3-1,4-1|C 0.5712 -0.9816 0.2443,5-1|C -1.2441 0.6875 0.7727,1-2,5-1|C 1.644 0.0627 -0.0099,0-1,2-2,6-1|H 0.8235 -1.8643 -0.3577,6-1|H 0.6539 -1.2558 1.3048,6-1|H -1.6047 -2.4222 -0.2252,3-1|H -1.6313 -1.8576 1.3003,3-1|H -0.4771 0.5661 -1.7489,4-1|H -2.033 0.0809 -1.6243,4-1|H -1.1867 0.547 1.8677,7-1|H 3.5741 0.2685 0.1814,0-1',
  '3,3-diaminoacrylamide|C3H7N3O|21113566|3d|14|13|O 1.4012 -1.2061 -2.0E-4|N -2.4371 0.7798 0|N -1.2755 -1.2837 2.0E-4|N 2.3316 0.8942 2.0E-4|C -1.2488 0.0928 -2.0E-4,1-1,2-1|C -0.0452 0.7103 0,4-2|C 1.2739 0.0127 -1.0E-4,0-2,3-1,5-1|H -0.016 1.798 0,5-1|H -2.4405 1.792 5.0E-4,1-1|H -3.3062 0.2616 0.0010,1-1|H -0.4263 -1.8321 -2.0E-4,2-1|H -2.1747 -1.7489 -4.0E-4,2-1|H 2.2123 1.9024 3.0E-4,3-1|H 3.2879 0.5547 2.0E-4,3-1',
  '3,3-diaminoacrylic acid methyl ester|C4H8N2O2|21718487|3d|16|15|O -1.8534 -0.7751 3.0E-4|O -0.9194 1.3356 1.0E-4|N 2.7635 -0.954 -6.0E-4|N 1.887 1.2463 -3.0E-4|C 1.676 -0.11 0,2-1,3-1|C 0.4394 -0.6572 7.0E-4,4-2|C -0.8267 0.119 8.0E-4,0-1,1-2,5-1|C -3.1663 -0.2045 -0.0010,0-1|H 0.3324 -1.7404 9.0E-4,5-1|H 2.6365 -1.9584 1.0E-4,2-1|H 3.6933 -0.5545 -5.0E-4,2-1|H 1.1082 1.8921 -5.0E-4,3-1|H 2.8376 1.5936 -0.0018,3-1|H -3.8923 -1.0218 -0.0013,7-1|H -3.316 0.3988 -0.9016,7-1|H -3.3175 0.3995 0.8988,7-1',
  '3,3-diaminoacrylic acid|C3H6N2O2|20463843|3d|13|12|O -2.3263 -0.8903 0.0010|O -1.4531 1.205 -3.0E-4|N 2.3611 -0.885 1.0E-4|N 1.4393 1.2927 7.0E-4|C 1.2534 -0.0663 -2.0E-4,2-1,3-1|C 0.0312 -0.6467 -6.0E-4,4-2|C -1.3055 -0.0094 -6.0E-4,0-1,1-2,5-1|H -0.0172 -1.7361 -0.0010,5-1|H 2.2587 -1.8922 1.0E-4,2-1|H 3.281 -0.4631 0.0015,2-1|H 0.6446 1.9193 2.0E-4,3-1|H 2.3822 1.6601 5.0E-4,3-1|H -3.1997 -0.4434 0.0017,0-1',
  '3,3-diaminoacrylonitrile|C3H5N3|19001720|3d|11|10|N -2.2165 0.5906 3.0E-4|N -0.9144 -1.3942 -1.0E-4|N 2.5375 -0.1704 3.0E-4|C -0.984 -0.0212 0,0-1,1-1|C 0.1245 0.7531 -4.0E-4,3-2|C 1.4529 0.2421 -1.0E-4,2-3,4-1|H 0.0264 1.8358 -5.0E-4,4-1|H -2.2901 1.6002 1.0E-4,0-1|H -3.049 0.0152 1.0E-4,0-1|H -0.0223 -1.8714 0,1-1|H -1.7757 -1.9258 6.0E-4,1-1',
  '3,3-diaminobutan-2-one|C4H10N2O|21328268|3d|17|16|O 1.4252 -1.2357 0.0809|N -1.237 -1.3089 0.0087|N -0.9532 0.6792 -1.281|C -0.6458 0.0281 -0.0119,1-1,2-1|C -1.1931 0.8475 1.1564,3-1|C 0.8782 -0.1307 0.0406,0-2,3-1|C 1.7257 1.1204 0.0063,5-1|H -2.2892 0.8832 1.1449,4-1|H -0.8791 0.422 2.117,4-1|H -0.8348 1.883 1.1333,4-1|H -0.9803 -1.7925 0.8684,1-1|H -0.8644 -1.8623 -0.7614,1-1|H -1.9648 0.7059 -1.406,2-1|H -0.656 1.6542 -1.259,2-1|H 1.4578 1.785 0.83,6-1|H 1.6139 1.6331 -0.9514,6-1|H 2.7782 0.8452 0.126,6-1',
  '3,3-diaminobutane-1,2-diol|C4H12N2O2|18954059|3d|20|19|O 0.6344 -1.6601 0.0797|O 2.7922 0.3752 -0.252|N -1.9248 -0.7359 -0.7534|N -1.1777 1.5108 -0.5415|C -0.9904 0.1421 -0.0473,2-1,3-1|C 0.4698 -0.2965 -0.3305,0-1,4-1|C -1.336 0.1289 1.4481,4-1|C 1.5326 0.5355 0.3969,1-1,5-1|H 0.6621 -0.2734 -1.4118,5-1|H -0.7075 0.8237 2.0168,6-1|H -2.3785 0.4222 1.6252,6-1|H -1.2007 -0.8688 1.8816,6-1|H 1.6502 0.2117 1.4362,7-1|H 1.2994 1.6035 0.3741,7-1|H -2.8827 -0.4555 -0.547,2-1|H -1.8275 -1.6905 -0.409,2-1|H -1.0144 1.5316 -1.5472,3-1|H -2.1476 1.7922 -0.4043,3-1|H 1.5496 -1.9171 -0.1258,0-1|H 3.4364 0.9119 0.2404,1-1',
  '3,3-diaminobutylamine|C4H13N3|18952594|3d|20|19|N 1.0883 -0.9767 1.0641|N 1.0887 -0.6307 -1.2916|N -2.9382 0.2742 0.0277|C 0.9152 0.0214 0.0096,0-1,1-1|C -0.5093 0.6225 0.06,3-1|C -1.6461 -0.4039 -0.0249,2-1,4-1|C 2.0013 1.0932 0.155,3-1|H -0.6236 1.3551 -0.752,4-1|H -0.6176 1.1917 0.9945,4-1|H -1.5897 -1.1177 0.8032,5-1|H -1.5881 -0.969 -0.9605,5-1|H 3.0099 0.6665 0.0938,6-1|H 1.9187 1.6094 1.119,6-1|H 1.9157 1.8543 -0.6298,6-1|H 0.9892 -0.5355 1.9777,0-1|H 2.0358 -1.3504 1.0305,0-1|H 2.0308 -1.0137 -1.3587,1-1|H 1.0087 0.0575 -2.0395,1-1|H -3.0252 0.7785 0.9092,2-1|H -3.6841 -0.4202 0.0213,2-1',
  '3,3-diaminopropan-1-ol|C3H10N2O|15461452|3d|16|15|O 2.6883 -0.2176 0.1801|N -1.3272 1.3181 0.2184|N -2.0984 -0.9326 0.0808|C 0.3122 -0.5292 0.1353|C -1.0511 -0.0037 -0.3324,1-1,2-1,3-1|C 1.4762 0.3649 -0.2821,0-1,3-1|H 0.4818 -1.5373 -0.2668,3-1|H 0.3271 -0.6471 1.228,3-1|H -1.0542 0.0626 -1.4258,4-1|H 1.5329 0.4493 -1.3716,5-1|H 1.3985 1.3706 0.1414,5-1|H -1.3434 1.266 1.2359,1-1|H -2.2598 1.613 -0.0671,1-1|H -2.1226 -0.9877 1.0982,2-1|H -3.0047 -0.5648 -0.2053,2-1|H 2.6427 -0.2593 1.1506,0-1',
  '3,3-diaminopropionaldehyde|C3H8N2O|19758479|3d|14|13|O -1.9873 0.5197 0.3361|N 2.2092 -0.4234 0.159|N 0.695 1.3371 -0.3606|C 0.8368 0.0508 0.3142,1-1,2-1|C -0.1526 -0.9526 -0.2858,3-1|C -1.601 -0.5316 -0.1629,0-2,4-1|H 0.6221 0.1864 1.3798,3-1|H 0.046 -1.1166 -1.3524,4-1|H -0.0577 -1.9205 0.2208,4-1|H 2.4224 -0.5294 -0.8319,1-1|H 2.8505 0.2845 0.514,1-1|H 1.3826 1.9895 0.0133,2-1|H 0.9143 1.229 -1.35,2-1|H -2.3287 -1.2551 -0.5698,5-1',
  '3,3-diaminopropionamide|C3H9N3O|18388552|3d|16|15|O 1.4046 -1.08 0.6492|N -1.5332 -1.0888 -0.7592|N -2.3818 0.8145 0.3849|N 2.4093 0.7009 -0.4004|C -1.2291 -0.0709 0.2424,1-1,2-1|C 0.0091 0.7204 -0.1964,4-1|C 1.321 0.0041 0.0796,0-2,3-1,5-1|H -1.0499 -0.5601 1.2064,4-1|H 0.0588 1.6658 0.3616,5-1|H -0.0425 0.9826 -1.2613,5-1|H -2.3327 -1.6382 -0.4473,1-1|H -0.7523 -1.739 -0.8381,1-1|H -2.1954 1.5074 1.1087,2-1|H -3.1831 0.2731 0.7063,2-1|H 2.3166 1.5948 -0.8723,3-1|H 3.3504 0.3379 -0.2916,3-1',
  '3,3-diaminopropionic acid|C3H8N2O2|18970078|3d|15|14|O 1.9748 -0.7455 0.7656|O 1.7038 0.6716 -0.9896|N -1.2258 -1.2777 -0.5811|N -2.4761 0.5094 0.3627|C -1.2112 0.1496 -0.2715,2-1,3-1|C -0.0533 0.5125 0.6623,4-1|C 1.2877 0.1799 0.0516,0-1,1-2,5-1|H -1.111 0.7044 -1.2113,4-1|H -0.0489 1.5851 0.8926,5-1|H -0.1478 -0.0117 1.6225,5-1|H -1.343 -1.8091 0.2806,2-1|H -2.0398 -1.4868 -1.1573,2-1|H -3.2413 0.3211 -0.2832,3-1|H -2.496 1.5119 0.5458,3-1|H 2.8373 -0.9614 0.3512,0-1',
  '3,3-diaminopropionitrile|C3H7N3|24843350|3d|13|12|N -2.2821 0.5517 -0.0545|N -0.9183 -1.3823 0.193|N 2.5355 -0.2029 -0.1534|C -0.9688 -0.0218 -0.3365,0-1,1-1|C 0.1501 0.8119 0.304,3-1|C 1.4834 0.2434 0.0474,2-3,4-1|H -0.8213 -0.0643 -1.422,3-1|H 0.1176 1.8345 -0.0928,4-1|H -0.0031 0.8928 1.3882,4-1|H -2.997 0.0049 -0.5319,0-1|H -2.3344 1.4932 -0.441,0-1|H -1.0849 -1.361 1.1982,1-1|H -1.6808 -1.9257 -0.2092,1-1',
  '3,3-diaminopropyl(methyl)amine|C4H13N3|23446382|3d|20|19|N -2.1456 0.4819 0.2449|N 1.7391 -1.3693 0.2321|N 2.7716 0.7662 0.0437|C 0.3015 0.626 0.1412|C 1.6089 -0.03 -0.3357,1-1,2-1,3-1|C -0.9419 -0.1803 -0.2464,0-1,3-1|C -3.3335 -0.2944 -0.0799,0-1|H 0.2283 1.6333 -0.2912,3-1|H 0.3265 0.7554 1.2325,3-1|H 1.585 -0.1173 -1.4278,4-1|H -0.9833 -0.2837 -1.3375,5-1|H -0.8832 -1.1855 0.1859,5-1|H -2.221 1.409 -0.1727,0-1|H 2.6243 -1.7751 -0.0676,1-1|H 1.7862 -1.3028 1.248,1-1|H 2.704 1.693 -0.3747,2-1|H 3.6126 0.3381 -0.3404,2-1|H -3.3022 -1.2837 0.3881,6-1|H -3.4532 -0.4131 -1.1618,6-1|H -4.2206 0.2206 0.3018,6-1',
  '3,3-dibromoprop-1-ene|C3H4Br2|13531055|3d|9|8|Br 1.3446 -1.6164 0.0608|Br 1.3449 1.6163 0.0608|C 0.3553 0 -0.3688,0-1,1-1|C -0.9166 1.0E-4 0.4077,2-1|C -2.1283 1.0E-4 -0.1604,3-2|H 0.2028 0 -1.4516,2-1|H -0.8623 1.0E-4 1.4945,3-1|H -3.0225 1.0E-4 0.4532,4-1|H -2.25 0 -1.2379,4-1',
  '3,3-dibromoprop-1-yne|C3H2Br2|19939053|3d|7|6|Br -1.3226 -1.6129 -0.1918|Br -1.3229 1.6129 -0.1918|C -0.4496 -1.0E-4 0.4664,0-1,1-1|C 0.9651 0 0.1043,2-1|C 2.13 1.0E-4 -0.1871,3-3|H -0.5883 -1.0E-4 1.5508,2-1|H 3.163 1.0E-4 -0.4457,4-1',
  '3,3-dichloro-1,1,1,2-tetrafluoro-propane|C3H2Cl2F4|19816626|3d|11|10|Cl -1.5043 -1.5797 -0.6803|Cl -2.8328 0.6834 0.5505|F -0.3495 1.2351 -1.0498|F 1.5504 -0.5308 1.3432|F 2.1799 0.8433 -0.2312|F 1.2051 -1.0361 -0.7468|C -0.1429 0.6625 0.1697,2-1|C -1.3157 -0.2592 0.5009,0-1,1-1,6-1|C 1.2098 -0.0184 0.1439,3-1,4-1,5-1,6-1|H -0.1015 1.4806 0.8977,6-1|H -1.1823 -0.7154 1.4861,7-1',
  '3,3-dichloro-1,1,1-trifluoro-2-methyl-propane|C4H5Cl2F3|19781246|3d|14|13|Cl -2.8384 -0.5487 -0.7354|Cl -1.5526 1.4573 0.9271|F 1.4178 0.7902 -1.2749|F 1.2545 0.9212 0.8916|F 2.2478 -0.7906 -0.0275|C -0.1348 -0.657 -0.2146|C 1.2113 0.0637 -0.1522,2-1,3-1,4-1,5-1|C -1.3078 0.3243 -0.4285,0-1,1-1,5-1|C -0.2978 -1.5605 1.0142,5-1|H -0.0935 -1.3163 -1.0924,5-1|H -1.1229 0.935 -1.3173,7-1|H -0.3009 -0.9847 1.9451,8-1|H -1.2227 -2.1429 0.9704,8-1|H 0.5291 -2.2768 1.0745,8-1',
  '3,3-dichloro-1,1,1-trifluoro-butane|C4H5Cl2F3|22027033|3d|14|13|Cl 1.3916 -1.4123 -0.9608|Cl 1.4755 1.4925 -0.8275|F -1.4613 1.1319 -0.6343|F -2.4302 -0.1033 0.8825|F -1.3417 -1.0355 -0.7523|C -0.0474 -3.0E-4 0.9177|C 1.2872 -0.0033 0.1441,0-1,1-1,5-1|C -1.334 0.0125 0.1062,2-1,3-1,4-1,5-1|C 2.4604 -0.0822 1.1243,6-1|H -0.0695 0.8629 1.5957,5-1|H -0.0795 -0.887 1.5651,5-1|H 3.4255 -0.0838 0.604,8-1|H 2.4107 -0.9941 1.7308,8-1|H 2.4583 0.7694 1.8146,8-1',
  '3,3-dichloro-1,1,1-trifluoro-propane|C3H3Cl2F3|10002|3d|11|10|Cl 1.5573 1.6212 -0.0935|Cl 2.8639 -0.9681 -0.1136|F -1.4249 -0.1956 1.3013|F -2.1652 -0.7232 -0.6802|F -1.2067 1.2039 -0.3616|C 0.1688 -0.7402 -0.365|C -1.1627 -0.0996 -0.0197,2-1,3-1,4-1,5-1|C 1.3694 -0.0984 0.3323,0-1,1-1,5-1|H 0.1172 -1.8023 -0.0952,5-1|H 0.3021 -0.6999 -1.4535,5-1|H 1.2661 -0.1609 1.4195,7-1',
  '3,3-dichloro-1,1-difluoro-but-1-ene|C4H4Cl2F2|18671005|3d|12|11|Cl -1.9519 -0.5719 -1.4551|Cl -1.9517 -0.571 1.4557|F 2.6333 -0.845 1.0E-4|F 1.6011 1.2413 -1.0E-4|C -1.0573 -0.0013 -1.0E-4,0-1,1-1|C -1.0724 1.5269 -5.0E-4,4-1|C 0.2933 -0.6731 1.0E-4,4-1|C 1.5056 -0.1059 0,2-1,3-1,6-2|H -2.0975 1.9174 -6.0E-4,5-1|H -0.573 1.9354 -0.8869,5-1|H -0.5729 1.9358 0.8856,5-1|H 0.2804 -1.7636 2.0E-4,6-1',
  '3,3-dichloro-1,1-difluoro-butane|C4H6Cl2F2|21852510|3d|14|13|Cl 1.1878 1.679 0.3072|Cl 1.4354 -0.4627 -1.647|F -1.6328 1.1746 -0.1163|F -2.5884 -0.7419 0.2326|C -0.2622 -0.6555 0.5028|C 1.1111 -0.0983 0.0803,0-1,1-1,4-1|C -1.4711 -0.1604 -0.2795,2-1,3-1,4-1|C 2.2202 -0.7348 0.92,5-1|H -0.4304 -0.4242 1.5632,4-1|H -0.2493 -1.7519 0.4421,4-1|H -1.4252 -0.3879 -1.347,6-1|H 3.2105 -0.3579 0.6378,7-1|H 2.2346 -1.8242 0.799,7-1|H 2.0786 -0.5267 1.987,7-1',
  '3,3-dichloro-2-(chloromethyl)prop-1-ene|C4H5Cl3|43492|3d|12|11|Cl 2.103 0.169 -1.1303|Cl 1.0591 -1.5749 0.9673|Cl -2.2258 -1.1649 -0.2039|C -0.252 0.6672 0.124|C 1.1235 0.093 0.3559,0-1,1-1,3-1|C -1.1517 0.0583 -0.9202,2-1,3-1|C -0.6561 1.7523 0.8073,3-2|H 1.6711 0.6699 1.1074,4-1|H -1.7915 0.8182 -1.3816,5-1|H -0.5907 -0.4188 -1.7278,5-1|H -0.0215 2.2244 1.5499,6-1|H -1.6341 2.1917 0.6405,6-1',
  '3,3-dichloro-2-(dichloromethyl)prop-1-ene|C4H4Cl4|18988517|3d|12|11|Cl -1.9938 -1.4628 -0.5328|Cl -1.9934 1.4635 -0.5323|Cl 1.9464 1.4638 -0.5969|Cl 1.947 -1.4629 -0.5987|C 6.0E-4 -5.0E-4 0.6105|C -0.9766 2.0E-4 -0.5441,0-1,1-1,4-1|C 1.4782 -2.0E-4 0.3013,2-1,3-1,4-1|C -0.4084 -0.0011 1.893,4-2|H -0.459 3.0E-4 -1.5066,5-1|H 2.0785 -6.0E-4 1.2161,6-1|H 0.3009 -0.0015 2.7141,7-1|H -1.4615 -0.0012 2.1542,7-1',
  '3,3-dichloro-2-hydroxy-propionamide|C3H5Cl2NO2|45119039|3d|13|12|Cl 2.7074 0.1027 0.682|Cl 1.1523 -0.9993 -1.5177|O 0.2407 1.681 -0.2152|O -2.1027 0.4839 -0.6877|N -1.7391 -1.1604 0.8751|C 0.0076 0.4805 0.5061,2-1|C 1.1104 -0.541 0.2083,0-1,1-1,5-1|C -1.3766 -0.0473 0.1491,3-2,4-1,5-1|H 0.0093 0.7273 1.5751,5-1|H 0.9633 -1.4644 0.7748,6-1|H -0.4067 2.3382 0.0929,2-1|H -1.1425 -1.5672 1.5881,4-1|H -2.6404 -1.6038 0.7314,4-1',
  '3,3-dichloro-2-hydroxy-propionic acid|C3H4Cl2O3|45119040|3d|12|11|Cl -2.704 0.1103 0.6847|Cl -1.1549 -0.9997 -1.515|O -0.23 1.6736 -0.2365|O 1.7201 -1.1254 0.8976|O 2.1105 0.4431 -0.6953|C -0.0054 0.4818 0.5053,2-1|C -1.1093 -0.5371 0.2094,0-1,1-1,5-1|C 1.3729 -0.0466 0.1499,3-1,4-2,5-1|H -4.0E-4 0.7505 1.5682,5-1|H -0.9527 -1.4573 0.7796,6-1|H 0.4178 2.3332 0.0655,2-1|H 2.6154 -1.4552 0.6701,3-1',
  '3,3-dichloro-2-keto-propionaldehyde|C3H2Cl2O2|22101320|3d|9|8|Cl -1.5807 -1.5893 -0.5515|Cl -2.2116 1.075 0.45|O 0.4381 1.0738 -0.9289|O 2.6106 -0.112 0.1024|C -1.0414 -0.2535 0.4732,0-1,1-1|C 0.2784 0.2316 -0.0574,2-2,4-1|C 1.5066 -0.4256 0.5122,3-2,5-1|H -0.9466 -0.5982 1.5062,4-1|H 1.3243 -1.1807 1.2924,6-1',
  '3,3-dichloro-2-keto-propionic acid|C3H2Cl2O3|3021370|3d|10|9|Cl 2.4713 0.7211 -0.8295|Cl 1.6684 -1.3046 1.1051|O -0.0608 1.5355 0.561|O -2.358 0.579 0.2412|O -1.4765 -1.3511 -0.6346|C 1.1772 -0.3737 -0.3163,0-1,1-1|C -0.0444 0.4239 0.0519,2-2,5-1|C -1.3773 -0.2301 -0.179,3-1,4-2,6-1|H 0.9746 -1.0531 -1.1476,5-1|H -3.2456 0.1765 0.1299,3-1',
  '3,3-dichloro-2-keto-propionohydrazide|C3H4Cl2N2O2|20393535|3d|13|12|Cl -2.0899 1.6784 -0.5155|Cl -2.5673 -0.6631 1.1589|O -0.7289 -0.9965 -1.3783|O 1.5366 -1.4831 0.2683|N 1.6173 0.8465 0.0119|N 2.9569 0.9557 0.32,4-1|C -0.414 -0.3703 -0.3755,2-2|C -1.3459 0.43 0.4905,0-1,1-1,6-1|C 1.0351 -0.3976 0.0196,3-2,4-1,6-1|H -0.8191 0.9086 1.3196,7-1|H 1.109 1.6914 -0.2298,4-1|H 3.0287 1.6059 1.1015,5-1|H 3.4062 1.4158 -0.4707,5-1',
  '3,3-dichloro-2-methyl-prop-1-ene|C4H6Cl2|115272|3d|12|11|Cl -1.4989 1.4627 -0.0245|Cl -1.4963 -1.4639 -0.0203|C 0.793 5.0E-4 0.0575|C -0.6413 8.0E-4 0.5197,0-1,1-1,2-1|C 1.0021 -0.0025 -1.4308,2-1|C 1.8414 0.0024 0.8984,2-2|H -0.6965 0.0023 1.6126,3-1|H 0.5649 0.8846 -1.8986,4-1|H 2.0678 -0.0015 -1.6876,4-1|H 0.5674 -0.8928 -1.8948,4-1|H 1.6967 0.0045 1.9736,5-1|H 2.8628 0.0020 0.533,5-1',
  '3,3-dichloro-3-fluoro-prop-1-ene|C3H3Cl2F|18364515|3d|9|8|Cl 1.2755 -1.4565 0.3955|Cl 1.2756 1.4562 0.3958|F 0.2049 3.0E-4 -1.4141|C 0.3565 2.0E-4 -0.0604,0-1,1-1,2-1|C -0.9617 0 0.6486,3-1|C -2.1508 -1.0E-4 0.0345,4-2|H -0.9522 -2.0E-4 1.7369,4-1|H -3.0672 -3.0E-4 0.6147,5-1|H -2.2347 0 -1.0463,5-1',
  '3,3-dichloro-4,4,4-trifluoro-but-1-ene|C4H3Cl2F3|2736852|3d|12|11|Cl -0.1513 1.6438 -1.4555|Cl -0.1463 1.6439 1.4538|F 0.78 -1.2201 -1.0909|F 0.7776 -1.2219 1.086|F 2.0329 0.1904 0.0048|C -0.3167 0.5944 -5.0E-4,0-1,1-1|C 0.8251 -0.4183 -0.0024,2-1,3-1,4-1,5-1|C -1.7194 0.0383 0.0020,5-1|C -2.0819 -1.2505 0.0026,7-2|H -2.5287 0.7687 0.0036,7-1|H -3.1332 -1.519 0.0045,8-1|H -1.3618 -2.0593 0.0010,8-1',
  '3,3-dichloroacrolein|C3H2Cl2O|17554|3d|8|7|Cl 2.2927 -1.1035 -2.0E-4|Cl 1.2844 1.6604 0|O -2.6554 -0.2532 0|C -0.3066 -0.5419 2.0E-4|C 0.9306 -0.0294 2.0E-4,0-1,1-1,3-2|C -1.5457 0.2677 -1.0E-4,2-2,3-1|H -0.4603 -1.6179 2.0E-4,3-1|H -1.4283 1.3617 -4.0E-4,5-1',
  '3,3-dichloroacrylamide|C3H3Cl2NO|12286204|3d|10|9|Cl 2.6349 1.0359 4.0E-4|Cl 1.4046 -1.6306 -5.0E-4|O -1.5062 -1.1755 7.0E-4|N -2.3736 0.9485 -1.0E-4|C -0.0039 0.7028 -4.0E-4|C -1.3398 0.0381 -2.0E-4,2-2,3-1,4-1|C 1.184 0.0808 2.0E-4,0-1,1-1,4-2|H -0.024 1.7914 -4.0E-4,4-1|H -3.3387 0.6347 4.0E-4,3-1|H -2.228 1.9532 -5.0E-4,3-1',
  '3,3-dichloroacrylic acid|C3H2Cl2O2|15272|3d|9|8|Cl 2.6301 1.02 3.0E-4|Cl 1.3844 -1.6411 -3.0E-4|O -2.2922 0.9873 3.0E-4|O -1.5557 -1.1669 4.0E-4|C -0.0098 0.6978 -9.0E-4|C -1.3324 0.0307 -4.0E-4,2-1,3-2,4-1|C 1.1755 0.0722 5.0E-4,0-1,1-1,4-2|H -0.0359 1.786 -0.0013,4-1|H -3.1943 0.602 0.0012,2-1',
  '3,3-dichloroacrylonitrile|C3HCl2N|11535554|3d|7|6|Cl -2.5461 0.6408 0|Cl -0.7515 -1.6994 1.0E-4|N 2.5811 -0.084 0|C 0.1567 0.8065 2.0E-4|C -0.9308 0.0232 -3.0E-4,0-1,1-1,3-2|C 1.4907 0.3129 0,2-3,3-1|H 0.0379 1.8864 4.0E-4,3-1',
  '3,3-dichloroallylamine|C3H5Cl2N|23423638|3d|11|10|Cl -2.3622 -0.9906 0.163|Cl -1.111 1.6752 0.1205|N 2.5639 -0.2447 0.5121|C 1.5698 0.1686 -0.4747,2-1|C 0.2735 -0.567 -0.2887,3-1|C -0.9341 -0.0415 -0.0322,0-1,1-1,4-2|H 1.4662 1.2559 -0.4368,3-1|H 1.9525 -0.0728 -1.473,3-1|H 0.3446 -1.6505 -0.3838,4-1|H 2.2929 0.1018 1.432,2-1|H 3.4549 0.2023 0.2979,2-1',
  '3,3-dichlorobut-1-ene|C4H6Cl2|642182|3d|12|11|Cl 1.251 1.4555 0.4971|Cl 1.2511 -1.4554 0.4974|C 0.3515 0 -0.0595,0-1,1-1|C 0.3367 -2.0E-4 -1.5886,2-1|C -0.994 1.0E-4 0.6215,2-1|C -2.1962 0 0.0322,4-2|H -0.1748 -0.885 -1.986,3-1|H -0.1748 0.8845 -1.9863,3-1|H 1.3532 -3.0E-4 -2.0005,3-1|H -0.9862 3.0E-4 1.7115,4-1|H -3.0977 0 0.6361,5-1|H -2.3172 -2.0E-4 -1.0443,5-1',
  '3,3-dichloroprop-1-ene|C3H4Cl2|11244|3d|9|8|Cl 1.3176 -1.4572 0.0543|Cl 1.318 1.457 0.0544|C 0.381 0 -0.3483,0-1,1-1|C -0.9059 0 0.4109,2-1|C -2.1107 2.0E-4 -0.1713,3-2|H 0.2226 0 -1.4307,2-1|H -0.8608 -2.0E-4 1.4979,3-1|H -3.0121 2.0E-4 0.4318,4-1|H -2.2198 4.0E-4 -1.2501,4-1',
  '3,3-dichloroprop-1-yne|C3H2Cl2|33035|3d|7|6|Cl -1.2587 -1.4565 -0.1977|Cl -1.2588 1.4566 -0.1977|C -0.4942 0 0.4635,0-1,1-1|C 0.9226 -1.0E-4 0.1084,2-1|C 2.0891 1.0E-4 -0.1765,3-3|H -0.638 0 1.5473,2-1|H 3.1235 3.0E-4 -0.4294,4-1',
  '3,3-dichloroprop-2-en-1-ol|C3H4Cl2O|231273|3d|10|9|Cl 2.28 1.0685 -0.1453|Cl 1.2014 -1.6722 -0.1301|O -2.5089 0.2391 -0.5153|C -1.5854 -0.1987 0.4732,2-1|C -0.2986 0.542 0.2846,3-1|C 0.9116 0.0213 0.0329,0-1,1-1,4-2|H -1.4912 -1.2848 0.4007,3-1|H -2.0041 0.0373 1.4563,3-1|H -0.3861 1.6245 0.3739,4-1|H -2.1579 -0.0238 -1.3835,2-1',
  '3,3-dichloropropan-1-ol|C3H6Cl2O|55101|3d|12|11|Cl 1.6379 -1.4515 -0.3509|Cl 1.6195 1.4639 -0.3483|O -2.6521 0.0055 -0.094|C -0.4152 -0.0079 0.7622|C -1.2857 -0.0121 -0.4922,2-1,3-1|C 1.0957 0.0020 0.5232,0-1,1-1,3-1|H -0.6772 -0.8799 1.3765,3-1|H -0.6905 0.8599 1.3768,3-1|H -1.1112 0.8736 -1.1088,4-1|H -1.1213 -0.9016 -1.107,4-1|H 1.6162 0.0045 1.4854,5-1|H -2.8182 -0.8027 0.4207,2-1',
  '3,3-dichloropropane-1,2-diol|C3H6Cl2O2|22030789|3d|13|12|Cl -2.3049 1.0297 0.4602|Cl -1.4825 -1.6019 -0.4669|O 0.2798 0.8714 -1.2166|O 2.7096 0.1144 0.3228|C 0.3327 0.3961 0.1299,2-1|C 1.4827 -0.6042 0.2299,3-1,4-1|C -1.0173 -0.2054 0.5408,0-1,1-1,4-1|H 0.5525 1.2665 0.7599,4-1|H 1.3954 -1.2134 1.135,5-1|H 1.5407 -1.2555 -0.6479,5-1|H -0.9771 -0.5551 1.5766,6-1|H 0.0084 0.1279 -1.7819,2-1|H 3.4211 -0.5449 0.3927,3-1',
  '3,3-dichloropropionaldehyde|C3H4Cl2O|20303553|3d|10|9|Cl 0.9417 1.6804 0.3154|Cl 2.3314 -0.7968 -0.2897|O -2.082 0.3516 -0.5587|C -0.2416 -0.7701 0.5692|C 0.7429 0.0139 -0.291,0-1,1-1,3-1|C -1.6924 -0.4791 0.2547,2-2,3-1|H -0.0793 -0.5952 1.6386,3-1|H -0.1231 -1.8463 0.3905,3-1|H 0.4145 0.078 -1.3324,4-1|H -2.4195 -1.0776 0.8306,5-1',
  '3,3-dichloropropionamide|C3H5Cl2NO|17841762|3d|12|11|Cl -1.5523 -1.4873 0.6555|Cl -2.5957 1.0513 -0.2949|O 1.4625 -0.9679 -0.7691|N 2.4472 0.7044 0.4619|C 0.0435 0.6815 0.3107|C -1.1706 -0.0228 -0.2879,0-1,1-1,4-1|C 1.3654 0.0408 -0.0763,2-2,3-1,4-1|H -0.0223 0.7391 1.4043,4-1|H 0.0891 1.7129 -0.0646,4-1|H -0.9962 -0.3305 -1.3229,5-1|H 2.3437 1.5329 1.0391,3-1|H 3.3941 0.3819 0.2924,3-1',
  '3,3-dichloropropionic acid|C3H4Cl2O2|6857373|3d|11|10|Cl 1.1463 1.6805 0.2755|Cl 2.734 -0.6957 -0.2491|O -1.9986 0.4824 -0.9533|O -1.7551 -0.4451 1.1055|C 0.0336 -0.6931 -0.4993|C 1.1598 -0.1018 0.3388,0-1,1-1,4-1|C -1.3201 -0.2272 -0.0183,2-1,3-2,4-1|H 0.0373 -1.7886 -0.4549,4-1|H 0.15 -0.4215 -1.5562,4-1|H 1.0653 -0.3908 1.3898,5-1|H -2.8699 0.787 -0.621,2-1',
  '3,3-dichloropropionitrile|C3H3Cl2N|18537751|3d|9|8|Cl 1.3909 -1.461 -0.526|Cl 1.3919 1.4602 -0.5267|N -2.2495 -3.0E-4 -0.6359|C -0.2722 4.0E-4 1.1013|C 1.1158 -1.0E-4 0.4583,0-1,1-1,3-1|C -1.377 8.0E-4 0.129,2-3,3-1|H -0.3705 -0.8768 1.7528,3-1|H -0.3698 0.8776 1.7527,3-1|H 1.8796 -1.0E-4 1.2416,4-1',
  '3,3-dichloropropylamine|C3H7Cl2N|18970102|3d|13|12|Cl 1.6321 -1.46 0.3547|Cl 1.639 1.4555 0.3557|N -2.6926 -0.0016 0.1045|C -0.4042 0.0027 -0.7752|C -1.2819 0.0041 0.4812,2-1,3-1|C 1.1075 -7.0E-4 -0.5209,0-1,1-1,3-1|H -0.6516 0.8806 -1.3875,3-1|H -0.6566 -0.874 -1.3874,3-1|H -1.0851 0.8886 1.095,4-1|H -1.0846 -0.8801 1.0946,4-1|H 1.6357 -0.0016 -1.4789,5-1|H -2.9061 0.8344 -0.4381,2-1|H -3.2666 0.0493 0.9452,2-1',
  '3,3-difluoro-2-methyl-prop-1-ene|C4H6F2|15507527|3d|12|11|F -1.2182 -1.1425 0.4656|F -1.5378 0.9049 -0.1891|C 0.7051 0.1174 -0.0508|C -0.7317 -0.1777 -0.3609,0-1,1-1,2-1|C 1.6564 -1.0342 -0.1964,2-1|C 1.1261 1.3321 0.3316,2-2|H -0.8484 -0.5204 -1.3932,3-1|H 2.688 -0.7504 0.0374,4-1|H 1.6398 -1.4125 -1.2237,4-1|H 1.3739 -1.8484 0.4787,4-1|H 0.4388 2.1647 0.4358,5-1|H 2.1714 1.5236 0.5503,5-1',
  '3,3-difluorobut-1-ene|C4H6F2|14123435|3d|12|11|F 1.0371 0.8531 0.8921|F 0.3491 0.6973 -1.1632|C 0.4045 0.0222 0.0182,0-1,1-1|C 1.2697 -1.2085 -0.1793,2-1|C -0.958 -0.3216 0.5328,2-1|C -2.1025 -0.0425 -0.1006,4-2|H 1.4145 -1.7505 0.7609,3-1|H 2.2591 -0.9137 -0.5448,3-1|H 0.8337 -1.887 -0.9198,3-1|H -1.0103 -0.8225 1.4962,4-1|H -3.0543 -0.3186 0.34,5-1|H -2.1146 0.4606 -1.061,5-1',
  '3,3-difluoroprop-1-ene|C3H4F2|12591132|3d|9|8|F 0.6659 1.2532 0.0553|F 1.4506 -0.7573 0.3224|C 0.5585 -0.0248 -0.3958,0-1,1-1|C -0.8181 -0.5746 -0.2407,2-1|C -1.8569 0.1035 0.2587,3-2|H 0.8678 -0.0426 -1.4444,2-1|H -0.9741 -1.6012 -0.5608,3-1|H -2.8309 -0.367 0.3399,4-1|H -1.7598 1.1301 0.5933,4-1',
  '3,3-difluoroprop-1-yne|C3H2F2|140378|3d|7|6|F -1.1504 -1.0885 -0.1798|F -1.1494 1.089 -0.1797|C -0.577 0 0.3922,0-1,1-1|C 0.8501 -4.0E-4 0.1026,2-1|C 2.0267 -1.0E-4 -0.1353,3-3|H -0.8001 1.0E-4 1.4617,2-1|H 3.0705 1.0E-4 -0.3466,4-1',
  '3,3-dihydroxy-2-methyl-acrylamide|C4H7NO3|23369191|3d|15|14|O -2.4447 -0.2862 0.0062|O -1.0893 1.6212 -0.348|O 2.0992 -0.3279 -0.8328|N 1.539 1.0936 0.8885|C -0.0881 -0.4952 0.0779|C -0.1112 -1.9773 0.3118,4-1|C 1.279 0.1007 -0.0261,2-2,3-1,4-1|C -1.1837 0.2711 -0.0774,0-1,1-1,4-2|H 0.3639 -2.5036 -0.5226,5-1|H 0.4332 -2.2229 1.2298,5-1|H -1.1261 -2.3725 0.417,5-1|H 0.8522 1.4066 1.5675,3-1|H 2.4447 1.5502 0.9171,3-1|H -3.0843 0.4299 -0.145,0-1|H -1.9963 1.961 -0.4281,1-1',
  '3,3-dihydroxy-2-methyl-propionamide|C4H9NO3|20089371|3d|17|16|O 1.5207 -1.4641 -0.2221|O 1.5351 0.4408 1.1527|O -1.6753 0.3908 1.0266|N -1.5562 -1.4272 -0.3661|C 0.0222 0.3855 -0.7248|C 1.3916 -0.0495 -0.1751,0-1,1-1,4-1|C -0.0895 1.9107 -0.7702,4-1|C -1.1487 -0.1871 0.0791,2-2,3-1,4-1|H -0.0708 0.0088 -1.7525,4-1|H 2.1815 0.3895 -0.7968,5-1|H -0.0182 2.3582 0.2271,6-1|H -1.0529 2.2135 -1.1953,6-1|H 0.7022 2.3399 -1.3932,6-1|H 2.4713 -1.6637 -0.264,0-1|H 2.4878 0.5375 1.3203,1-1|H -1.1082 -1.9016 -1.1435,3-1|H -2.3244 -1.9149 0.0828,3-1',
  '3,3-dihydroxy-2-methyl-propionic acid|C4H8O4|5288138|3d|16|15|O 1.5377 0.4465 -1.1568|O 1.553 -1.4303 0.2507|O -1.5132 -1.4274 0.3792|O -1.6536 0.3221 -1.0572|C -5.0E-4 0.3977 0.7332|C 1.3684 -0.0215 0.1756,0-1,1-1,4-1|C -0.1552 1.9196 0.7566,4-1|C -1.1365 -0.2067 -0.0814,2-1,3-2,4-1|H -0.1064 0.0267 1.7608,4-1|H 2.1539 0.4358 0.788,5-1|H -1.1319 2.2021 1.165,6-1|H -0.0817 2.3553 -0.2458,6-1|H 0.6172 2.3772 1.3834,6-1|H 2.4913 0.5712 -1.299,0-1|H 0.7113 -1.8671 0.0418,1-1|H -2.2379 -1.8131 -0.1578,2-1',
  '3,3-dihydroxyacrylamide|C3H5NO3|21113569|3d|12|11|O 2.4271 0.7757 0|O 1.2567 -1.2863 -1.0E-4|O -1.3717 -1.2069 1.0E-4|N -2.3282 0.8828 -1.0E-4|C 0.047 0.7258 0|C -1.2606 0.0137 0,2-2,3-1,4-1|C 1.2297 0.0951 1.0E-4,0-1,1-1,4-2|H 0.0263 1.8122 0,4-1|H -2.2199 1.8923 -1.0E-4,3-1|H -3.2806 0.5327 -1.0E-4,3-1|H 3.1188 0.0913 -1.0E-4,0-1|H 0.36 -1.6522 -1.0E-4,1-1',
  '3,3-dihydroxyacrylic acid|C3H4O4|20700307|3d|11|10|O -2.4193 0.7652 0|O -1.245 -1.2955 -1.0E-4|O 2.2508 0.9212 -2.0E-4|O 1.421 -1.2019 1.0E-4|C -0.0403 0.7197 2.0E-4|C -1.2207 0.0858 0,0-1,1-1,4-2|C 1.2535 0.0054 1.0E-4,2-1,3-2,4-1|H -0.0135 1.8057 3.0E-4,4-1|H -3.1101 0.08 -2.0E-4,0-1|H -0.3471 -1.6594 0,1-1|H 3.1366 0.4995 -4.0E-4,2-1',
  '3,3-dihydroxybutyraldehyde|C4H8O3|21316004|3d|15|14|O -0.563 0.8561 -1.1531|O -0.5801 0.7964 1.1975|O 2.079 0.5543 -0.0023|C -0.7593 0.0426 0.0010,0-1,1-1|C 0.2768 -1.0864 -0.0207,3-1|C -2.171 -0.5457 -0.0245,3-1|C 1.7176 -0.6173 0.0020,2-2,4-1|H 0.1645 -1.6927 -0.927,4-1|H 0.1513 -1.7349 0.8543,4-1|H -2.9143 0.2597 -0.0095,5-1|H -2.3573 -1.1749 0.8521,5-1|H -2.3441 -1.1292 -0.9347,5-1|H 2.4656 -1.4289 0.0157,6-1|H 0.3879 0.9412 -1.3283,0-1|H 0.3683 0.8742 1.3887,1-1',
  '3,3-dihydroxybutyramide|C4H9NO3|20522519|3d|17|16|O 1.1477 0.7945 1.1561|O 1.1943 0.727 -1.194|O -1.4849 1.1996 -0.0091|N -2.6047 -0.8074 -0.0115|C 1.1021 -0.0424 0.0025,0-1,1-1|C -0.1959 -0.863 0.0254,4-1|C 2.3092 -0.9808 0.0272,4-1|C -1.4677 -0.0276 0.0035,2-2,3-1,5-1|H -0.2328 -1.4783 0.9333,5-1|H -0.231 -1.5266 -0.8478,5-1|H 3.2401 -0.4018 0.0184,6-1|H 2.3259 -1.6349 -0.8509,6-1|H 2.3193 -1.5935 0.9349,6-1|H 0.2619 1.1576 1.3174,0-1|H 0.3071 1.0446 -1.4286,1-1|H -2.5675 -1.8217 -0.0031,3-1|H -3.5269 -0.3848 -0.0299,3-1',
  '3,3-dihydroxybutyric acid|C4H8O4|19761143|3d|16|15|O 1.1553 0.6272 1.2416|O 1.13 0.8997 -1.0731|O -2.5704 -0.8232 0.0047|O -1.5183 1.1864 0.0324|C 1.1101 -0.0547 -0.0154,0-1,1-1|C -0.1957 -0.8606 -0.085,4-1|C 2.3529 -0.9407 -0.0823,4-1|C -1.4639 -0.0341 -0.0229,2-1,3-2,5-1|H -0.229 -1.417 -1.0292,5-1|H -0.2312 -1.5661 0.7538,5-1|H 3.2688 -0.3412 -0.0228,6-1|H 2.3903 -1.4907 -1.0285,6-1|H 2.3769 -1.6548 0.7476,6-1|H 2.0785 0.8654 1.4302,0-1|H 2.0553 1.1318 -1.2587,1-1|H -3.3946 -0.2945 0.0625,2-1',
  '3,3-dihydroxypropionaldehyde|C3H6O3|18426979|3d|12|11|O 2.0638 -0.6112 -0.3481|O 0.9501 1.3229 0.3982|O -2.0186 0.4632 -0.4993|C -0.1831 -0.7964 0.4889|C 0.8209 0.0715 -0.2621,0-1,1-1,3-1|C -1.6331 -0.45 0.2224,2-2,3-1|H 0.4903 0.2704 -1.2859,4-1|H -0.0265 -0.7398 1.572,3-1|H -0.0596 -1.8464 0.1974,3-1|H -2.3639 -1.094 0.7419,5-1|H 2.2031 -1.0937 0.4841,0-1|H 0.9278 1.1706 1.3575,1-1',
  '3,3-dihydroxypropionamide|C3H7NO3|21711835|3d|14|13|O -1.5913 -0.0533 1.2175|O -1.6396 -0.4486 -1.1026|O 0.8935 -1.2855 0.1637|N 2.4323 0.409 -0.0437|C 0.0976 0.9878 -0.1669|C -1.3427 0.4863 -0.0738,0-1,1-1,4-1|C 1.1503 -0.0958 0.0058,2-2,3-1,4-1|H 0.2616 1.4472 -1.1489,4-1|H 0.2727 1.7426 0.6092,4-1|H -2.0272 1.33 -0.2037,5-1|H -0.813 -0.5611 1.4991,0-1|H -0.8576 -1.0048 -1.2514,1-1|H 2.6219 1.3971 -0.1782,3-1|H 3.2372 -0.2006 0.055,3-1',
  '3,3-dihydroxypropionic acid methyl ester|C4H8O4|21800393|3d|16|15|O 1.9205 0.6321 -0.0010|O -2.037 -0.32 1.1819|O -2.0202 -0.3327 -1.1722|O 0.5446 -1.2194 -0.0041|C -0.391 1.0311 -0.0132|C -1.7998 0.4374 0.0023,1-1,2-1,4-1|C 0.7131 -0.0078 -0.0097,0-1,3-2,4-1|C 3.0697 -0.2208 0.0161,0-1|H -0.2639 1.6386 -0.9164,4-1|H -0.2545 1.6546 0.8775,4-1|H -2.533 1.2496 -0.0070,5-1|H -1.2232 -0.7964 1.4136,1-1|H -1.2145 -0.8364 -1.372,2-1|H 3.962 0.411 0.0217,7-1|H 3.0891 -0.848 -0.8801,7-1|H 3.0703 -0.8372 0.9201,7-1',
  '3,3-dihydroxypropionic acid|C3H6O4|5242443|3d|13|12|O 1.5756 -0.1903 1.1955|O 1.5839 -0.3385 -1.153|O -2.3763 0.4346 -0.0127|O -0.9078 -1.3013 0.0607|C -0.0939 1.0014 -0.0644|C 1.3467 0.4954 -0.0274,0-1,1-1,4-1|C -1.1282 -0.1013 0.0013,2-1,3-2,4-1|H -0.2621 1.5506 -0.9976,4-1|H -0.2669 1.6629 0.792,4-1|H 2.022 1.3574 -0.0794,5-1|H 2.5291 -0.1391 1.3781,0-1|H 2.5388 -0.3102 -1.3338,1-1|H -3.0713 -0.2565 0.0299,2-1',
  '3,3-dihydroxypropionitrile|C3H5NO2|20466426|3d|11|10|O -1.2661 -1.1764 -0.485|O -1.2666 1.1758 -0.4859|N 2.2323 -2.0E-4 -0.5561|C -1.1723 1.0E-4 0.3072,0-1,1-1|C 0.1561 5.0E-4 1.0632,3-1|C 1.3166 3.0E-4 0.1565,2-3,4-1|H -1.9913 2.0E-4 1.036,3-1|H 0.2121 0.8874 1.7046,4-1|H 0.2123 -0.886 1.7053,4-1|H -2.2122 -1.3584 -0.6156,0-1|H -2.2127 1.3572 -0.6167,1-1',
  '3,3-dihydroxypropylcarbamic acid|C4H9NO4|18970770|3d|18|17|O 2.8891 0.5109 1.1756|O 2.566 -1.0336 -0.5511|O -2.7834 -1.0034 0.8163|O -2.5147 1.1236 0.0821|N -0.9674 -0.5388 -0.4381|C 1.0482 0.8757 -0.367|C -0.0503 0.2463 -1.2182,4-1,5-1|C 1.9263 -0.1484 0.3597,0-1,1-1,5-1|C -2.1137 -0.0323 0.1405,2-1,3-2,4-1|H 1.6845 1.4875 -1.0189,5-1|H 0.6127 1.5624 0.3695,5-1|H -0.6093 1.036 -1.7325,6-1|H 0.3771 -0.4111 -1.9823,6-1|H 1.2919 -0.747 1.0243,7-1|H -0.7601 -1.5235 -0.3005,4-1|H 3.1035 -0.09 1.9093,0-1|H 2.7237 -1.8681 -0.0777,1-1|H -3.6016 -0.6594 1.2342,2-1',
  '3,3-dinitrobutylamine|C4H9N3O4|427016|3d|20|19|O -0.6007 2.2473 -0.3682|O -2.5481 -0.5215 -0.1559|O -0.3549 1.2768 1.5856|O -1.1742 -2.03 0.6517|N -0.4032 1.2551 0.3486,0-1,2-2|N -1.4116 -0.9513 0.092,1-1,3-2|N 3.5608 -0.6031 0.2192|C -0.2209 -0.091 -0.3544,4-1,5-1|C 1.1109 -0.7199 0.1149,7-1|C -0.322 0.0538 -1.8753,7-1|C 2.3638 0.0838 -0.2581,6-1,8-1|H 1.204 -1.7237 -0.3243,8-1|H 1.1024 -0.8673 1.2044,8-1|H -1.2891 0.4597 -2.1966,9-1|H 0.4478 0.7217 -2.2765,9-1|H -0.2038 -0.9194 -2.3665,9-1|H 2.332 1.0821 0.1887,10-1|H 2.4411 0.202 -1.343,10-1|H 4.3874 -0.0869 -0.0791,6-1|H 3.6257 -1.5222 -0.2164,6-1',
  '3,3-dinitropropylamine|C3H7N3O4|15820033|3d|17|16|O 2.4787 0.687 0.8258|O 0.4613 -2.2534 0.5752|O 1.4245 1.6152 -0.8667|O 0.3641 -1.2767 -1.3931|N 1.4794 0.8649 0.1169,0-1,2-2|N 0.3669 -1.2578 -0.1554,1-1,3-2|N -3.4863 0.7166 -0.0452|C -1.0357 0.8036 0.0453|C 0.2404 0.0961 0.4975,4-1,5-1,7-1|C -2.2934 0.0044 0.3998,6-1,7-1|H -1.0839 1.7935 0.5189,7-1|H -1.0275 0.9806 -1.0391,7-1|H 0.2644 -0.0473 1.5835,8-1|H -2.2847 -0.9784 -0.0813,9-1|H -2.3469 -0.153 1.4827,9-1|H -3.5362 1.6242 0.4159,6-1|H -4.3158 0.2017 0.2473,6-1',
  '3,4,4,4-tetrachlorobut-1-ene|C4H4Cl4|22625281|3d|12|11|Cl -0.4509 -2.1941 -0.0791|Cl 0.8938 1.9836 -0.447|Cl 2.2272 -0.5356 -0.9407|Cl 1.2794 0.0969 1.7374|C -0.4649 -0.4154 -0.3769,0-1|C 0.8913 0.2363 -0.0097,1-1,2-1,3-1,4-1|C -1.6541 0.1478 0.3611,4-1|C -2.7218 0.6806 -0.245,6-2|H -0.624 -0.3156 -1.458,4-1|H -1.6532 0.1082 1.4476,6-1|H -3.5507 1.0641 0.3398,7-1|H -2.7883 0.7444 -1.3254,7-1',
  '3,4,4,4-tetrafluorobut-1-ene|C4H4F4|21096889|3d|12|11|F -0.6272 -1.5778 0.0132|F 1.9298 -0.7734 0.1638|F 0.8293 0.3522 -1.3468|F 1.3441 1.2869 0.5601|C -0.352 -0.3664 0.5769,0-1|C 0.9448 0.1341 -0.0197,1-1,2-1,3-1,4-1|C -1.4764 0.6035 0.3709,4-1|C -2.5923 0.3408 -0.3184,6-2|H -0.222 -0.5377 1.6504,4-1|H -1.372 1.5844 0.828,6-1|H -3.3651 1.0952 -0.4186,7-1|H -2.7567 -0.62 -0.7928,7-1',
  '3,4,4-trifluorobut-1-ene|C4H5F3|17861571|3d|12|11|F -0.1807 -1.253 0.7113|F 0.9741 1.2167 0.6763|F 2.1678 -0.3778 -0.2021|C -0.1597 -0.5191 -0.439,0-1|C 1.0583 0.3808 -0.3883,1-1,2-1,3-1|C -1.4248 0.2637 -0.6174,3-1|C -2.435 0.2886 0.2592,5-2|H -0.0547 -1.2347 -1.2607,3-1|H 1.1874 0.9775 -1.2961,4-1|H -1.5224 0.8411 -1.5335,5-1|H -3.3229 0.8774 0.0557,6-1|H -2.3982 -0.2698 1.1876,6-1',
  '3,4,4-trihydroxybut-3-en-2-one|C4H6O4|9964082|3d|14|13|O 0.0214 -1.8541 0|O -2.4148 -0.5778 -1.0E-4|O -1.3475 1.5357 -4.0E-4|O 1.3033 1.4977 4.0E-4|C -0.0606 -0.473 3.0E-4,0-1|C 1.2426 0.2703 -3.0E-4,3-2,4-1|C 2.5019 -0.5602 -3.0E-4,5-1|C -1.2462 0.1614 3.0E-4,1-1,2-1,4-2|H 3.3737 0.1011 -0.0023,6-1|H 2.5419 -1.1798 0.8995,6-1|H 2.5402 -1.1826 -0.8981,6-1|H -0.8855 -2.2067 0,0-1|H -3.1524 0.0551 -5.0E-4,1-1|H -2.2948 1.753 -8.0E-4,2-1',
  '3,4,4-trihydroxybutyraldehyde|C4H8O4|17799673|3d|16|15|O 0.1274 -0.8745 -1.1594|O 2.3297 -0.9491 0.561|O 1.969 1.1269 -0.463|O -2.736 -0.666 0.2339|C 0.074 -0.2525 0.1275,0-1|C -0.9028 0.9234 0.0716,4-1|C 1.4907 0.1981 0.501,1-1,2-1,4-1|C -2.352 0.4937 0.1273,3-2,5-1|H -0.2549 -1.0175 0.8407,4-1|H 1.4766 0.6779 1.4868,6-1|H -0.7495 1.5925 0.9255,5-1|H -0.7753 1.496 -0.8539,5-1|H -3.0823 1.3195 0.0706,7-1|H -0.7685 -1.1879 -1.371,0-1|H 3.0679 -0.7321 1.1554,1-1|H 2.6473 1.6687 -0.0255,2-1',
  '3,4-diamino-2-hydroxy-4-keto-butyric acid|C4H8N2O4|23424260|3d|18|17|O 0.2758 1.5522 1.0614|O 2.0694 -0.5642 -1.1898|O -2.0334 -0.5611 1.0477|O 2.104 -0.3422 1.0679|N -1.846 1.3231 -0.8878|N -0.7757 -2.0118 -0.2081|C -0.7418 0.3742 -0.7605,4-1|C 0.5506 1.0104 -0.2308,0-1,6-1|C -1.2494 -0.762 0.1207,2-2,5-1,6-1|C 1.6466 -0.0185 -0.0205,1-1,3-2,7-1|H -0.5439 -0.036 -1.7592,6-1|H 0.92 1.8179 -0.8701,7-1|H -2.6275 0.8795 -1.3694,4-1|H -1.5572 2.1048 -1.4748,4-1|H -0.0454 0.8394 1.6388,0-1|H -0.1318 -2.1637 -0.9778,5-1|H -1.0583 -2.832 0.318,5-1|H 2.7723 -1.2335 -1.0478,1-1',
  '3,4-diamino-4-hydroxy-butyric acid|C4H10N2O3|24804675|3d|19|18|O -2.0897 0.6931 0.986|O 2.4579 0.3117 1.0745|O 2.0435 -0.0133 -1.1392|N -1.6508 -1.8018 -0.1604|N -0.6803 1.8031 -0.5538|C -0.7279 -0.692 -0.4472,3-1|C -1.517 0.6319 -0.3204,0-1,4-1,5-1|C 0.4553 -0.8061 0.5296,5-1|C 1.709 -0.1266 0.0309,1-1,2-2,7-1|H -0.3773 -0.8014 -1.4808,5-1|H -2.3433 0.6381 -1.0412,6-1|H 0.7374 -1.857 0.6769,7-1|H 0.1857 -0.4024 1.5127,7-1|H -1.1769 -2.6903 -0.3194,3-1|H -2.4311 -1.774 -0.8159,3-1|H -1.2561 2.6429 -0.5167,4-1|H -0.2908 1.7631 -1.4947,4-1|H -2.4829 1.5774 1.0775,0-1|H 3.2885 0.7391 0.7748,1-1',
  '3,4-diamino-4-keto-butyric acid|C4H8N2O3|352913|3d|17|16|O -0.9525 0.9732 -1.3132|O 2.7089 0.0531 -0.7229|O 1.6464 0.7928 1.1421|N -1.6318 -1.7917 0.024|N -2.1918 1.1747 0.6099|C -0.7043 -0.7262 0.407,3-1|C 0.6925 -1.0542 -0.1327,5-1|C -1.2698 0.5507 -0.2039,0-2,4-1,5-1|C 1.7023 0.0275 0.1897,1-1,2-2,6-1|H -0.6778 -0.632 1.4986,5-1|H 0.6574 -1.1693 -1.2239,6-1|H 1.0641 -1.9918 0.2966,6-1|H -1.3151 -2.6755 0.4217,3-1|H -1.6145 -1.9216 -0.9874,3-1|H -2.4533 0.8066 1.5188,4-1|H -2.6472 2.0332 0.3183,4-1|H 3.3678 0.7511 -0.5206,1-1',
  '3,4-diaminobutan-1-ol|C4H12N2O|14366842|3d|19|18|O 2.2876 0.6608 0.7885|N -0.1409 -1.853 0.1312|N -2.2664 1.2364 0.1488|C -0.4102 -0.4143 0.228,1-1|C 0.4724 0.3549 -0.7717,3-1|C -1.9109 -0.1706 -0.0111,2-1,3-1|C 1.9684 0.1858 -0.5138,0-1,4-1|H -0.1695 -0.0977 1.2504,3-1|H 0.2467 0.0425 -1.7989,4-1|H 0.2407 1.4248 -0.7023,4-1|H -2.193 -0.4915 -1.0209,5-1|H -2.503 -0.7636 0.6963,5-1|H 2.2925 -0.8546 -0.6064,6-1|H 2.5337 0.7805 -1.239,6-1|H 0.8209 -2.0519 0.3988,1-1|H -0.2422 -2.1608 -0.8352,1-1|H -2.039 1.5413 1.0944,2-1|H -3.2748 1.3436 0.0478,2-1|H 3.2468 0.5515 0.9044,0-1',
  '3,4-diaminobutan-2-ol|C4H12N2O|20152940|3d|19|18|O -0.7896 -1.5494 -0.6636|N -0.0657 2.0701 -0.2444|N 1.8998 -1.0922 0.1989|C 0.2467 0.6553 -0.4782,1-1|C -1.0417 -0.1859 -0.3263,0-1,3-1|C 1.4139 0.2607 0.4477,2-1,3-1|C -1.6634 -0.1585 1.0658,4-1|H 0.5953 0.5503 -1.5145,3-1|H -1.7841 0.181 -1.0466,4-1|H 1.1254 0.3529 1.5011,5-1|H 2.2546 0.9474 0.2899,5-1|H -1.0073 -0.6294 1.8052,6-1|H -1.8939 0.8592 1.393,6-1|H -2.5952 -0.7355 1.0748,6-1|H -0.784 2.3749 -0.9001,1-1|H 0.7572 2.6402 -0.4357,1-1|H 1.1562 -1.7636 0.3855,2-1|H 2.649 -1.3081 0.8553,2-1|H -1.6354 -2.027 -0.6184,0-1',
  '3,4-diaminobutan-2-one|C4H10N2O|21226596|3d|17|16|O -0.7948 -1.0009 -1.1004|N -0.0939 1.9424 -0.2694|N 1.9746 -1.0936 0.4413|C 0.2368 0.6527 0.3326,1-1|C 1.6217 0.1996 -0.1396,2-1,3-1|C -0.8643 -0.3195 -0.0774,0-2,3-1|C -2.0799 -0.3808 0.8128,5-1|H 0.2381 0.7435 1.4254,3-1|H 1.6582 0.1171 -1.2327,4-1|H 2.3785 0.9341 0.1589,4-1|H 0.6246 2.6255 -0.032,1-1|H -0.962 2.2969 0.1306,1-1|H -2.5875 0.5865 0.816,6-1|H -2.7707 -1.1418 0.4391,6-1|H -1.7777 -0.6526 1.8273,6-1|H 2.8943 -1.3742 0.1029,2-1|H 1.3244 -1.8083 0.1175,2-1',
  '3,4-diaminobutane-1,1,1,2-tetrol|C4H12N2O4|19831648|3d|22|21|O -0.077 0.7438 -1.5232|O 1.582 -9.0E-4 1.6199|O 1.8253 -1.1093 -0.4365|O 2.3098 1.1907 -0.2703|N -0.7935 -1.8734 -0.282|N -2.8539 1.1361 0.5657|C -1.046 -0.5555 0.3108,4-1|C 0.0311 0.477 -0.1223,0-1,6-1|C 1.5023 0.1185 0.2015,1-1,2-1,3-1,7-1|C -2.4801 -0.1271 -0.0637,5-1,6-1|H -0.9932 -0.6702 1.4012,6-1|H -0.1742 1.428 0.3867,7-1|H -2.6045 -0.047 -1.1498,9-1|H -3.188 -0.8919 0.2786,9-1|H -1.4892 -2.5393 0.0519,4-1|H 0.1095 -2.2247 0.0332,4-1|H -0.8948 1.2486 -1.6678,0-1|H -3.8249 1.3485 0.3393,5-1|H -2.3044 1.8969 0.1694,5-1|H 2.5067 -0.2161 1.8278,1-1|H 2.7477 -1.3091 -0.2044,2-1|H 3.2282 0.966 -0.0451,3-1',
  '3,4-diaminobutane-1,1,2-triol|C4H12N2O3|23504305|3d|21|20|O 0.0924 1.1781 1.1949|O 1.8844 -0.9463 -1.1766|O 2.6184 0.8966 0.0694|N -0.7532 -1.6116 1.0296|N -2.5663 0.9375 -1.0374|C -0.8846 -0.6549 -0.0754,3-1|C 0.2408 0.4086 -0.0040,0-1,5-1|C -2.3025 -0.0474 0.0067,4-1,5-1|C 1.6705 -0.1606 -0.0072,1-1,2-1,6-1|H -0.7932 -1.2059 -1.0197,5-1|H 0.1409 1.1062 -0.8436,6-1|H -3.0502 -0.8459 -0.0772,7-1|H -2.4586 0.4324 0.9804,7-1|H 1.8265 -0.7893 0.8769,8-1|H 0.106 -2.1483 0.9215,3-1|H -1.5121 -2.2911 0.9871,3-1|H 0.1391 0.5627 1.9466,0-1|H -3.5366 1.2432 -0.9773,4-1|H -2.4586 0.5019 -1.9524,4-1|H 2.5707 -1.5999 -0.9597,1-1|H 3.4279 0.5295 0.4635,2-1',
  '3,4-diaminobutane-1,1-diol|C4H12N2O2|18534030|3d|20|19|O -1.8413 0.1987 -1.2728|O -2.5993 -0.8297 0.685|N 0.7128 1.8549 0.3453|N 2.5045 -1.3736 -0.3058|C 0.866 0.491 -0.1719,2-1|C -0.2465 -0.4146 0.3954,4-1|C 2.2729 -0.0197 0.189,3-1,4-1|C -1.6692 0.093 0.1358,0-1,1-1,5-1|H 0.7787 0.5294 -1.2651,4-1|H -0.1557 -1.4162 -0.0452,5-1|H -0.1117 -0.5503 1.4769,5-1|H 3.0345 0.6445 -0.2368,6-1|H 2.4105 -0.0178 1.2768,6-1|H -1.834 1.0692 0.6031,7-1|H -0.1343 2.2757 -0.0333,2-1|H 1.4823 2.4351 0.0129,2-1|H 3.465 -1.6476 -0.1036,3-1|H 2.4099 -1.3875 -1.3205,3-1|H -2.5453 0.8516 -1.4255,0-1|H -3.4286 -0.3452 0.8353,1-1',
  '3,4-diaminobutyraldehyde|C4H10N2O|18349953|3d|17|16|O -2.4902 -0.0050 0.198|N 2.1113 -1.1579 0.0351|N 0.1059 2.0069 -0.0816|C 0.9376 -0.3434 -0.3049,1-1|C 1.2064 1.0892 0.1933,2-1,3-1|C -0.2984 -0.9987 0.3275,3-1|C -1.5726 -0.5911 -0.3675,0-2,5-1|H 0.8346 -0.3296 -1.3974,3-1|H 2.113 1.4837 -0.2816,4-1|H 1.3867 1.0845 1.2753,4-1|H -0.2534 -2.0913 0.2353,5-1|H -0.3749 -0.7643 1.3954,5-1|H 2.9403 -0.7671 -0.4112,1-1|H 1.9988 -2.0966 -0.3459,1-1|H -0.0576 2.0524 -1.0865,2-1|H 0.3687 2.9476 0.2092,2-1|H -1.6452 -0.8612 -1.4349,6-1',
  '3,4-diaminobutyric acid|C4H10N2O2|14657827|3d|18|17|O -1.2295 1.5969 -0.197|O -2.2423 -0.4222 -0.4122|N 0.5245 -1.9936 -0.3594|N 2.0461 1.4087 0.0199|C 0.9367 -0.8058 0.4009,2-1|C -0.3152 -0.2019 1.0626,4-1|C 1.6384 0.1465 -0.5869,3-1,4-1|C -1.3587 0.2714 0.072,0-1,1-2,5-1|H 1.6405 -1.1112 1.1843,4-1|H -0.046 0.633 1.7207,5-1|H -0.798 -0.9376 1.7191,5-1|H 2.5363 -0.3406 -0.9867,6-1|H 0.9986 0.366 -1.45,6-1|H 0.1004 -2.6726 0.2716,2-1|H 1.3463 -2.4471 -0.7569,2-1|H 2.5861 1.2232 0.8643,3-1|H 1.2244 1.9311 0.3194,3-1|H -1.9143 1.9108 -0.8252,0-1',
  '3,4-dichloro-3,4,4-trifluoro-but-1-ene|C4H3Cl2F3|2782511|3d|12|11|Cl 0.3547 -2.1445 0.2603|Cl -1.0873 1.9243 -0.3381|F 0.6389 -0.3016 -1.4883|F -1.3464 0.0628 1.4106|F -1.9341 -0.4715 -0.6161|C 0.3799 -0.3969 -0.1516,0-1,2-1|C -1.0015 0.2053 0.1049,1-1,3-1,4-1,5-1|C 1.4647 0.249 0.666,5-1|C 2.5312 0.8731 0.1524,7-2|H 1.3666 0.2128 1.749,7-1|H 3.2715 1.3212 0.8062,8-1|H 2.6862 0.9501 -0.9178,8-1',
  '3,4-dichlorobut-1-ene|C4H6Cl2|12971|3d|12|11|Cl 1.2295 1.8939 0.036|Cl -2.3193 -0.6151 0.0862|C 0.1948 0.4526 0.3037,0-1|C -1.2216 0.7663 -0.1757,1-1,2-1|C 0.8164 -0.7036 -0.428,2-1|C 1.3002 -1.7942 0.1779,4-2|H 0.1897 0.2773 1.3855,2-1|H -1.6408 1.6184 0.3693,3-1|H -1.2467 0.9999 -1.2457,3-1|H 0.8711 -0.6483 -1.5129,4-1|H 1.7361 -2.5982 -0.4049,5-1|H 1.2704 -1.9046 1.2561,5-1',
  '3,4-dichlorobut-1-yne|C4H4Cl2|18506361|3d|10|9|Cl -1.2314 1.8645 -0.0831|Cl 2.3284 -0.6169 0.0865|C -0.1297 0.5415 0.4046,0-1|C 1.1947 0.6959 -0.3347,1-1,2-1|C -0.8063 -0.7238 0.0899,2-1|C -1.3556 -1.7612 -0.1631,4-3|H 0.0213 0.6346 1.485,2-1|H 1.0608 0.6612 -1.4214,3-1|H 1.6825 1.6418 -0.0784,3-1|H -1.8426 -2.6812 -0.3877,5-1',
  '3,4-dichlorobuta-1,2-diene|C4H4Cl2|19688794|3d|10|9|Cl -2.2257 0.9098 0.5674|Cl -0.0291 -1.985 0.262|C -1.2257 0.2689 -0.7553,0-1|C 0.0236 -0.3311 -0.2138,1-1,2-1|C 1.1593 0.2711 -0.0256,3-2|C 2.2975 0.8663 0.1652,4-2|H -1.8239 -0.4642 -1.3054,2-1|H -1.0044 1.0976 -1.4355,2-1|H 2.3817 1.9417 0.0616,5-1|H 3.18 0.2968 0.4322,5-1',
  '3,4-difluorobut-1-ene|C4H6F2|13356672|3d|12|11|F 0.0024 1.3966 -0.5572|F 1.5032 -0.9134 -0.6155|C 0.0833 0.5702 0.5251,0-1|C 1.4407 -0.1089 0.4802,1-1,2-1|C -1.0409 -0.4211 0.5528,2-1|C -1.9888 -0.5233 -0.3854,4-2|H 0.0204 1.2062 1.4142,2-1|H 1.6193 -0.728 1.3645,3-1|H 2.242 0.6296 0.3888,3-1|H -1.0848 -1.0934 1.4062,4-1|H -2.7747 -1.2648 -0.2922,5-1|H -2.0005 0.1218 -1.2566,5-1',
  '3,4-dihydroxy-2-imino-butyric acid|C4H7NO4|20286144|3d|16|15|O 1.1928 1.7206 -0.899|O 1.9822 -1.6439 0.18|O -1.2844 -1.6124 -0.298|O -2.6086 0.2654 -0.325|N -0.3814 1.0275 1.4737|C 0.8979 0.3823 -0.533,0-1|C 2.0857 -0.2276 0.1987,1-1,5-1|C -0.3292 0.3979 0.3475,4-2,5-1|C -1.5551 -0.3098 -0.1451,2-1,3-2,7-1|H 0.6889 -0.1826 -1.4483,5-1|H 3.0216 0.053 -0.2969,6-1|H 2.1496 0.1097 1.2387,6-1|H 0.462 2.0405 -1.4553,0-1|H 2.7616 -1.9936 0.6445,1-1|H -1.3086 0.9259 1.9004,4-1|H -2.0646 -2.1208 -0.6061,2-1',
  '3,4-dihydroxy-2-keto-butyraldehyde|C4H6O4|15559154|3d|14|13|O 1.6653 1.3418 -0.2224|O 1.6639 -1.2028 0.9766|O -0.819 1.2256 0.8442|O -2.6887 -0.5261 0.0498|C 0.8207 0.3086 -0.7056,0-1|C 1.4821 -1.0342 -0.4254,1-1,4-1|C -0.5343 0.4318 -0.0403,2-2,4-1|C -1.5902 -0.5447 -0.477,3-2,6-1|H 0.6957 0.4517 -1.7842,4-1|H 2.4733 -1.0685 -0.8897,5-1|H 0.8868 -1.8716 -0.8001,5-1|H 1.286 2.1893 -0.5117,0-1|H -1.3051 -1.2251 -1.2936,7-1|H 2.0968 -2.0638 1.1063,1-1',
  '3,4-dihydroxybutan-2-one|C4H8O3|15566028|3d|15|14|O -0.821 1.5903 -0.278|O -1.6347 -0.7972 0.9764|O 1.4682 0.7979 0.8352|C -0.3284 0.3315 -0.7095,0-1|C -1.384 -0.7272 -0.423,1-1,3-1|C 0.994 0.0388 -0.0103,2-2,3-1|C 1.7059 -1.2341 -0.3907,5-1|H -0.1428 0.3949 -1.787,3-1|H -2.3298 -0.4587 -0.904,4-1|H -1.0859 -1.7191 -0.7756,4-1|H 1.7331 -1.3311 -1.4789,6-1|H 2.7353 -1.2009 -0.0227,6-1|H 1.1963 -2.0921 0.0531,6-1|H -0.1878 2.2679 -0.5708,0-1|H -0.8374 -1.1529 1.4038,1-1',
  '3,4-dihydroxybutyraldehyde|C4H8O3|10909508|3d|15|14|O 0.2779 1.1575 -0.5826|O 2.7598 0.2829 0.3427|O -2.3534 0.6787 0.4132|C 0.3859 -0.0418 0.1871,0-1|C -0.7231 -1.0066 -0.2291,3-1|C 1.7627 -0.6393 -0.0843,1-1,3-1|C -2.1098 -0.4314 -0.047,2-2,4-1|H 0.2811 0.2403 1.2409,3-1|H -0.6658 -1.9343 0.3497,4-1|H -0.6324 -1.2533 -1.2934,4-1|H 1.9079 -1.5834 0.4497,5-1|H 1.917 -0.8093 -1.1547,5-1|H -2.9322 -1.0971 -0.3616,6-1|H 0.9982 1.7485 -0.3035,0-1|H 2.6423 0.4189 1.2984,1-1',
  '3,4-dihydroxybutyramide|C4H9NO3|18471709|3d|17|16|O -0.9634 1.1268 0.8628|O -3.1557 -0.0157 -0.4056|O 1.7989 1.1022 -0.6361|N 2.8814 -0.7529 0.1823|C -0.7774 0.0759 -0.0883,0-1|C 0.4763 -0.7184 0.2801,4-1|C -2.0198 -0.8105 -0.0825,1-1,4-1|C 1.7597 -0.0074 -0.1128,2-2,3-1,5-1|H -0.6837 0.5494 -1.0727,4-1|H 0.5106 -0.9026 1.3607,5-1|H 0.474 -1.6852 -0.2381,5-1|H -2.1878 -1.2386 0.9114,6-1|H -1.9347 -1.617 -0.8172,6-1|H -0.1785 1.6996 0.8245,0-1|H -3.9288 -0.6055 -0.3923,1-1|H 2.8258 -1.6692 0.6155,3-1|H 3.8105 -0.4026 -0.0264,3-1',
  '3,4-dihydroxybutyric acid|C4H8O4|150929|3d|16|15|O -0.8131 1.1707 0.6469|O -3.1985 0.0251 -0.2572|O 2.8344 -0.7844 0.18|O 1.8162 1.1539 -0.4229|C -0.7847 0.0285 -0.2116,0-1|C 0.4612 -0.8045 0.0972,4-1|C -2.0581 -0.7705 0.0508,1-1,4-1|C 1.7426 -0.0188 -0.0832,2-1,3-2,5-1|H -0.7726 0.3981 -1.2434,4-1|H 0.4362 -1.1337 1.143,5-1|H 0.4968 -1.6804 -0.5593,5-1|H -2.0949 -1.6805 -0.5563,6-1|H -2.1373 -1.0487 1.1067,6-1|H -0.08 1.7548 0.3898,0-1|H -3.1423 0.2636 -1.1982,1-1|H 3.6691 -0.2822 0.0643,2-1',
  '3,4-dihydroxybutyrohydrazide|C4H10N2O3|18471705|3d|19|18|O 1.4203 -1.079 -0.9292|O 3.6315 0.0471 0.4199|O -1.3012 -1.1499 0.6668|N -2.4385 0.6648 -0.2352|N -3.6811 0.1287 0.0332,3-1|C 1.2368 -0.0788 0.0733,0-1|C -0.0373 0.7021 -0.2559,5-1|C 2.4756 0.8152 0.1078,1-1,5-1|C -1.306 -0.0502 0.1193,2-2,3-1,6-1|H 1.156 -0.6007 1.0339,5-1|H -0.0515 1.6466 0.3016,6-1|H -0.0803 0.9301 -1.328,6-1|H 2.368 1.6009 0.8622,7-1|H 2.6424 1.2771 -0.8712,7-1|H 0.6483 -1.6696 -0.9014,0-1|H -2.3941 1.5734 -0.6859,3-1|H 4.387 0.6592 0.4276,1-1|H -4.18 0.8097 0.604,4-1|H -4.1818 0.0842 -0.8534,4-1',
  '3,4-dihydroxybutyronitrile|C4H7NO2|10964423|3d|14|13|O 0.6878 1.1874 0.9324|O 2.5429 -0.7319 0.1677|N -2.4893 -0.7707 0.5478|C 0.6245 0.6063 -0.3708,0-1|C 1.1977 -0.8063 -0.2951,1-1,3-1|C -0.8141 0.6567 -0.895,3-1|C -1.7495 -0.1416 -0.0871,2-3,5-1|H 1.2657 1.2202 -1.0146,3-1|H 1.1867 -1.3023 -1.2704,4-1|H 0.6548 -1.4254 0.4252,4-1|H -1.1615 1.6968 -0.8984,5-1|H -0.8373 0.3031 -1.9322,5-1|H 0.3512 2.0972 0.8642,0-1|H 3.0471 -0.2119 -0.4812,1-1',
  '3,4-diketobutyric acid|C4H4O4|19799951|3d|12|11|O -2.7958 0.9021 -0.0076|O 0.8528 -1.2776 0.0010|O -1.8956 -1.1861 -8.0E-4|O 3.1552 0.1059 -0.0092|C -0.4533 0.7811 0.0103|C 0.7986 -0.0578 0.0068,1-2,4-1|C -1.7563 0.0272 -0.0015,0-1,2-2,4-1|C 2.0944 0.7052 0.0010,3-2,5-1|H -0.4334 1.4012 0.9131,4-1|H -0.4274 1.4166 -0.8817,4-1|H 1.9976 1.8022 0.0069,7-1|H -3.6615 0.4409 -0.013,0-1',
  '3-(N\',N\'-dihydroxyhydrazino)propionitrile|C3H7N3O2|5127456|3d|15|14|O -2.0712 1.4003 0.3002|O -3.2864 -0.5631 -0.0546|N -0.9345 -0.6743 0.1171|N -2.0338 0.1041 -0.3536,0-1,1-1,2-1|N 3.7536 0.5112 -0.1791|C 0.3033 0.041 -0.1708,2-1|C 1.5072 -0.7672 0.3063,5-1|C 2.7618 -0.052 0.0345,4-3,6-1|H 0.3943 0.2312 -1.2489,5-1|H 0.3262 1.0152 0.3351,5-1|H 1.4271 -0.9618 1.3827,6-1|H 1.5301 -1.742 -0.1959,6-1|H -0.9333 -1.5718 -0.3659,2-1|H -1.998 1.9739 -0.4811,0-1|H -3.6185 0.0232 0.6458,1-1',
  '3-(N\'-ketohydrazino)-N-methyl-propionamide|C4H9N3O2|22617051|3d|18|17|O -1.7059 -1.3766 -0.0646|O 4.1529 0.2637 -0.3306|N -2.7018 0.7187 -0.0033|N 2.1394 0.4021 0.1552|N 3.2074 -0.3425 0.1834,1-2,3-1|C -0.3007 0.5912 0.0696|C 0.8962 -0.3538 0.0668,3-1,5-1|C -1.6223 -0.1527 -0.0066,0-2,2-1,5-1|C -4.0653 0.2499 -0.0698,2-1|H -0.3033 1.196 0.9851,5-1|H -0.2458 1.2755 -0.7864,5-1|H 0.8787 -0.9592 -0.8497,6-1|H 0.8093 -1.0458 0.9153,6-1|H -2.5386 1.7213 0.0127,2-1|H 2.2125 1.0883 -0.5938,3-1|H -4.3251 0.0902 -1.1194,8-1|H -4.7173 1.0136 0.3603,8-1|H -4.1727 -0.6883 0.4806,8-1',
  '3-(N\'-methylenehydrazino)propionic acid|C4H8N2O2|22034928|3d|16|15|O -3.1606 0.8474 0.0141|O -2.3244 -1.2686 0.0667|N 1.615 0.3784 -0.0619|N 2.7118 -0.3918 -0.2031,2-1|C 0.3459 -0.3371 -0.0147,2-1|C -0.8195 0.6472 -0.0451,4-1|C -2.1507 -0.0602 0.0177,0-1,1-2,5-1|C 3.7824 0.1846 0.2265,3-2|H 0.2701 -1.0172 -0.8723,4-1|H 0.2989 -0.9522 0.8921,4-1|H -0.7892 1.2356 -0.9695,5-1|H -0.7572 1.3272 0.8127,5-1|H 1.689 1.0244 0.7237,2-1|H -4.0405 0.4156 0.055,0-1|H 4.7431 -0.3507 0.1658,7-1|H 3.8146 1.201 0.6584,7-1',
  '3-(aminomethoxy)propionaldehyde|C4H9NO2|18724907|3d|16|15|O 0.6943 0.1796 0.2456|O -1.6321 -1.378 -0.3171|N 2.9125 -0.6807 0.2932|C -0.2155 1.0784 -0.3755,0-1|C -1.5717 0.9721 0.3011,3-1|C 1.9871 0.2394 -0.3533,0-1,2-1|C -2.1747 -0.4108 0.2059,1-2,4-1|H -0.3048 0.8297 -1.4396,3-1|H 0.1599 2.1039 -0.2826,3-1|H -1.4802 1.2018 1.3683,4-1|H -2.2758 1.6776 -0.1507,4-1|H 1.9116 -0.0204 -1.4148,5-1|H 2.3828 1.2575 -0.2708,5-1|H -3.1744 -0.5123 0.6627,6-1|H 2.9662 -0.4562 1.2859,2-1|H 2.5348 -1.6257 0.2389,2-1',
  '3-(aminomethoxy)propionic acid|C4H9NO3|21624514|3d|17|16|O -1.0876 0.1378 0.2568|O 2.6278 -0.6163 0.8782|O 1.5431 -0.8425 -1.1065|N -3.2184 -0.9174 0.3468|C -0.3042 1.1809 -0.309,0-1|C 1.106 1.1096 0.2493,4-1|C -2.4261 0.1576 -0.2344,0-1,3-1|C 1.7594 -0.2096 -0.0813,1-1,2-2,5-1|H -0.2901 1.0789 -1.4006,4-1|H -0.7475 2.1504 -0.0543,4-1|H 1.7283 1.9161 -0.1497,5-1|H 1.061 1.2015 1.3408,5-1|H -2.8933 1.117 0.0127,6-1|H -2.4189 0.0437 -1.3238,6-1|H -2.7725 -1.8098 0.1385,3-1|H -3.2072 -0.8279 1.362,3-1|H 3.0509 -1.4715 0.6504,1-1',
  '3-(aminomethoxy)propylamine|C4H12N2O|19609824|3d|19|18|O 1.2121 -0.3027 -7.0E-4|N -3.6274 -0.4031 -0.0022|N 3.5896 -0.412 -0.0025|C -1.1829 -0.3405 0.0063|C 0.0642 0.5356 0.0058,0-1,3-1|C -2.4756 0.467 -0.0051,1-1,3-1|C 2.4199 0.4557 -0.0015,0-1,2-1|H -1.1533 -0.9982 0.8852,3-1|H -1.1479 -1.0101 -0.8635,3-1|H 0.0724 1.1757 -0.8841,4-1|H 0.0768 1.1704 0.8994,4-1|H -2.5119 1.1254 0.87,5-1|H -2.5072 1.1039 -0.8957,5-1|H 2.4509 1.0947 -0.8907,6-1|H 2.4526 1.0943 0.8878,6-1|H -4.4793 0.1545 0.0402,1-1|H -3.6244 -0.9839 0.8352,1-1|H 3.5508 -1.0242 0.8113,2-1|H 3.5496 -1.0238 -0.8166,2-1',
  '3-(aminomethylamino)propan-1-ol|C4H12N2O|21900107|3d|19|18|O 3.614 0.3793 -0.013|N -1.2294 0.3342 0.0077|N -3.6122 0.386 -0.0092|C -0.0356 -0.5026 0.0098,1-1|C 1.219 0.3649 0.0155,3-1|C 2.4841 -0.4823 -0.0044,0-1,4-1|C -2.4399 -0.4795 -0.0064,1-1,2-1|H -0.031 -1.1553 0.8914,3-1|H -0.0263 -1.1415 -0.8816,3-1|H 1.2228 1.0388 -0.8512,4-1|H 1.2339 1.0151 0.8998,4-1|H -1.2336 0.9286 0.8359,1-1|H 2.5197 -1.1107 -0.9,5-1|H 2.5401 -1.1216 0.8824,5-1|H -2.4708 -1.1105 -0.9011,6-1|H -2.4842 -1.1316 0.8726,6-1|H -3.5878 0.9851 0.815,2-1|H -3.5632 1.0106 -0.813,2-1|H 4.4043 -0.187 -0.0254,0-1',
  '3-(aminomethylamino)propionic acid|C4H10N2O2|20487734|3d|18|17|O 3.1972 -0.8402 0.0167|O 2.3453 1.2701 -4.0E-4|N -1.5824 -0.4092 -0.0087|N -3.9606 -0.247 0.0078|C -0.3186 0.3167 -0.0074,2-1|C 0.8539 -0.6595 -0.0165,4-1|C -2.7152 0.5096 0.0086,2-1,3-1|C 2.1803 0.0594 -2.0E-4,0-1,1-2,5-1|H -0.2549 0.9733 -0.8843,4-1|H -0.2515 0.9529 0.884,4-1|H 0.8172 -1.2828 -0.9175,5-1|H 0.8073 -1.3068 0.8671,5-1|H -1.6396 -0.9976 -0.8392,2-1|H -2.6896 1.1372 0.9058,6-1|H -2.7004 1.1667 -0.8678,6-1|H -3.9897 -0.8424 -0.8188,3-1|H -3.9682 -0.8767 0.8091,3-1|H 4.0741 -0.4007 0.0283,0-1',
  '3-(carbazoylamino)propionamide|C4H10N4O2|43553901|3d|20|19|O -2.1625 1.1503 0.7835|O 1.8993 -1.2184 -0.6823|N 0.4541 -0.1617 0.7946|N 2.4233 0.8672 0.1952|N -3.3193 0.5021 -1.0942|N 3.6215 0.9436 -0.4839,3-1|C -0.5562 -1.1854 0.8185,2-1|C -1.6146 -0.9752 -0.2554,6-1|C -2.3674 0.3351 -0.111,0-2,4-1,7-1|C 1.6218 -0.2576 0.035,1-2,2-1,3-1|H -1.0107 -1.1637 1.8149,6-1|H -0.0811 -2.1631 0.684,6-1|H -1.1504 -0.9912 -1.2491,7-1|H -2.3429 -1.7935 -0.2118,7-1|H 0.3068 0.6751 1.3505,2-1|H 2.1558 1.6385 0.7976,3-1|H -3.474 -0.1875 -1.8228,4-1|H -3.902 1.3323 -1.1206,4-1|H 4.3493 1.0855 0.2154,5-1|H 3.5935 1.7986 -1.0379,5-1',
  '3-(carboxyamino)propionic acid|C4H7NO4|11966266|3d|16|15|O -2.5844 -0.3073 -1.3142|O -2.2383 -0.8506 0.8631|O 2.6016 -1.3381 -0.1622|O 2.4352 0.8542 -0.711|N 0.8736 -0.1641 0.6861|C 0.0245 0.9697 0.9343,4-1|C -1.0968 1.0802 -0.0906,5-1|C -2.0143 -0.1233 -0.0943,0-1,1-2,6-1|C 1.9989 -0.1205 -0.1114,2-1,3-2,4-1|H -0.3835 0.852 1.9438,5-1|H 0.6314 1.8814 0.9169,5-1|H -0.6603 1.1854 -1.0911,6-1|H -1.7076 1.9659 0.1132,6-1|H 0.63 -1.0505 1.1178,4-1|H -3.1834 -1.0842 -1.324,0-1|H 3.4044 -1.3249 -0.7258,2-1',
  '3-(chloroamino)propan-1-ol|C3H8ClNO|18463228|3d|14|13|Cl -3.2985 -0.2637 -0.0339|O 3.0846 0.2136 -0.0283|N -1.7458 0.5681 0.0139,0-1|C 0.6968 0.3972 0.0105|C -0.6249 -0.3639 0.0315,2-1,3-1|C 1.8878 -0.5515 0.0063,1-1,3-1|H 0.7506 1.0474 -0.8724,3-1|H 0.7706 1.0652 0.8786,3-1|H -0.6735 -0.9941 0.9277,4-1|H -0.6752 -1.022 -0.8443,4-1|H 1.866 -1.2023 -0.8735,5-1|H 1.8965 -1.1715 0.9084,5-1|H -1.6943 1.1829 0.8254,2-1|H 3.8256 -0.416 -0.03,1-1',
  '3-(chloroamino)propionic acid|C3H6ClNO2|21446352|3d|13|12|Cl -3.5332 0.3827 -0.0193|O 2.7218 -0.7201 -0.0036|O 1.7315 1.329 0.0041|N -2.076 -0.6075 0.0202,0-1|C 0.3715 -0.6952 -0.0129|C -0.8631 0.2008 0.0151,3-1,4-1|C 1.6474 0.1101 -0.0036,1-1,2-2,4-1|H 0.3653 -1.3137 -0.918,4-1|H 0.3787 -1.35 0.8665,4-1|H -0.8533 0.8572 -0.864,5-1|H -0.8345 0.8441 0.9035,5-1|H -2.0797 -1.2164 0.8376,3-1|H 3.5677 -0.2233 0.0031,1-1',
  '3-(cyanoamino)-3-keto-propionic acid|C4H4N2O3|44145690|3d|13|12|O -3.2977 -0.7169 0.0086|O 0.4175 1.3011 -0.8068|O -2.0435 0.948 0.9151|N 1.348 -0.65 0.0362|N 3.748 -0.014 0.4202|C -0.9868 -0.644 -0.5584|C 0.3111 0.1265 -0.4619,1-2,3-1,5-1|C -2.1362 -0.044 0.2043,0-1,2-2,5-1|C 2.6396 -0.3069 0.2427,3-1,4-3|H -0.8594 -1.6733 -0.2071,5-1|H -1.2572 -0.6767 -1.6201,5-1|H 1.1468 -1.614 0.2894,3-1|H -4.042 -0.3147 0.5051,0-1',
  '3-(diaminomethylene)-1,1-dimethyl-urea|C4H10N4O|20160555|3d|19|18|O -0.4961 -1.6563 0.4765|N -1.6137 0.2966 -0.0498|N 0.6306 0.329 0.6627|N 2.9343 0.7728 0.1257|N 1.7707 -0.8329 -1.0042|C -2.8758 -0.356 -0.3702,1-1|C -1.5947 1.7502 -0.1835,1-1|C -0.4828 -0.4289 0.3628,0-2,1-1,2-1|C 1.7274 0.1255 -0.0199,2-2,3-1,4-1|H -3.6525 0.0314 0.2954,5-1|H -2.8063 -1.4393 -0.2453,5-1|H -3.1351 -0.132 -1.4088,5-1|H -2.3551 2.1696 0.4822,6-1|H -1.8402 2.0062 -1.2186,6-1|H -0.6297 2.1946 0.0655,6-1|H 3.0558 1.504 0.8178,3-1|H 3.7333 0.5414 -0.4543,3-1|H 0.9738 -1.4097 -1.2483,4-1|H 2.6212 -0.9941 -1.5334,4-1',
  '3-(diaminomethyleneammonio)propionate|C4H9N3O2|25200496|3d|18|17|O 3.4078 -0.2811 0.3499|O 1.6309 -0.9843 -0.8997|N -0.8042 -0.0573 0.3499|N -2.9116 -1.2667 0.4704|N -2.8016 0.8726 -0.6096|C -0.0089 1.1001 -0.058,2-1|C 1.4299 0.9891 0.4199,5-1|C -2.1687 -0.159 0.0756,2-2,3-1,4-1|C 2.2265 -0.2135 -0.0984,0-1,1-2,6-1|H -0.0326 1.1671 -1.1508,5-1|H -0.4566 1.9992 0.3782,5-1|H 1.9719 1.8975 0.1309,6-1|H 1.439 0.9366 1.516,6-1|H -0.3674 -0.8231 0.8593,2-1|H -3.9058 -1.3346 0.2672,3-1|H -2.4785 -2.0377 0.9728,3-1|H -3.7957 0.8224 -0.8209,4-1|H -2.3069 1.7027 -0.9241,4-1',
  '3-(dichloroamino)propionic acid|C3H5Cl2NO2|309288|3d|13|12|Cl -2.1324 -1.5567 0.5466|Cl -3.1466 1.0701 -0.1122|O 2.92 -0.8051 -0.2528|O 2.1665 1.21 0.4895|N -1.8215 -0.0697 -0.3506,0-1,1-1|C 0.5956 -0.465 -0.3315|C -0.5298 0.5141 -0.0111,4-1,5-1|C 1.9482 0.1023 0.0222,2-1,3-2,5-1|H 0.5954 -0.6992 -1.4027,5-1|H 0.5011 -1.3962 0.2366,5-1|H -0.3749 1.4326 -0.5915,6-1|H -0.4934 0.7986 1.0489,6-1|H 3.8125 -0.4633 -0.0318,2-1',
  '3-(dihydroxyamino)-2-methyl-isourea|C2H7N3O3|4017727|3d|15|14|O -1.1727 0.4969 0.6846|O 1.4883 1.1727 -0.7942|O 2.6231 -0.4082 0.4895|N 0.4767 -0.8214 -0.2681|N 1.3051 0.1341 0.2022,1-1,2-1,3-1|N -1.8709 -1.3777 -0.3441|C -0.7807 -0.6135 -0.0133,0-1,3-2,5-1|C -2.069 1.4171 0.0433,0-1|H -1.7192 2.4318 0.251,7-1|H -3.069 1.2926 0.4668,7-1|H -2.0954 1.268 -1.0408,7-1|H -1.7646 -2.2415 -0.865,5-1|H -2.8097 -1.1217 -0.059,5-1|H 1.1392 1.9318 -0.2975,1-1|H 2.6716 -0.2083 1.4395,2-1',
  '3-(dihydroxyamino)-2-methyl-propan-1-ol|C4H11NO3|23127761|3d|19|18|O -2.6882 -1.0951 -0.0557|O 2.782 0.1439 -0.6799|O 1.6815 -0.7108 1.2003|N 1.5182 -0.3863 -0.2041,1-1,2-1|C -0.7973 0.3838 0.2693|C 0.6144 0.7592 -0.2126,3-1,4-1|C -1.4217 -0.7264 -0.5881,0-1,4-1|C -1.6889 1.6318 0.2708,4-1|H -0.7549 0.0324 1.3088,4-1|H 0.545 1.1481 -1.237,5-1|H 1.0138 1.5722 0.4091,5-1|H -0.7958 -1.6239 -0.595,6-1|H -1.5634 -0.3916 -1.6214,6-1|H -1.8172 2.0285 -0.7421,7-1|H -2.6815 1.41 0.6763,7-1|H -1.2498 2.421 0.8906,7-1|H -3.0471 -1.7928 -0.6303,0-1|H 2.9791 -0.5107 -1.371,1-1|H 1.4928 -1.6638 1.1665,2-1',
  '3-(dihydroxyamino)butyraldehyde|C4H9NO3|17993395|3d|17|16|O -1.7031 -1.5392 0.0207|O -2.5799 0.6183 0.251|O 3.1723 0.0326 -0.1963|N -1.5462 -0.1613 -0.4002,0-1,1-1|C -0.3046 0.2746 0.2431,3-1|C 0.8365 -0.6465 -0.2006,4-1|C -0.047 1.7315 -0.1422,4-1|C 2.172 -0.3099 0.4245,2-2,5-1|H -0.3937 0.2196 1.3372,4-1|H 0.6507 -1.6923 0.0706,5-1|H 0.9602 -0.6115 -1.2904,5-1|H 0.043 1.8487 -1.2284,6-1|H -0.8447 2.3974 0.2043,6-1|H 0.8827 2.0961 0.3076,6-1|H 2.2053 -0.3978 1.5246,7-1|H -1.8696 -1.9525 -0.8433,0-1|H -3.0462 0.9528 -0.5336,1-1',
  '3-(dihydroxyamino)propan-1-ol|C3H9NO3|22119412|3d|16|15|O 3.2648 0.268 -0.1227|O -2.673 -0.7648 0.0505|O -1.6521 1.3286 0.2797|N -1.5656 0.0535 -0.4073,1-1,2-1|C 0.8748 0.1788 -0.253|C -0.3811 -0.5857 0.1528,3-1,4-1|C 2.1321 -0.4785 0.3,0-1,4-1|H 0.9504 0.237 -1.3468,4-1|H 0.8435 1.2178 0.0987,4-1|H -0.4456 -0.6516 1.247,5-1|H -0.3103 -1.6111 -0.2309,5-1|H 2.2332 -1.5032 -0.0715,6-1|H 2.1148 -0.4957 1.3944,6-1|H 4.05 -0.173 0.2439,0-1|H -3.127 -0.907 -0.7972,1-1|H -1.7544 1.9165 -0.4877,2-1',
  '3-(dihydroxyamino)propyl-dihydroxy-amine|C3H10N2O4|15920398|3d|19|18|O 3.5516 -0.6782 0.4413|O 2.579 0.9128 -0.9727|O -3.5439 -0.6962 -0.4376|O -2.5967 0.9194 0.9657|N 2.4417 0.2466 0.3086,0-1,1-1|N -2.4476 0.2459 -0.3108,2-1,3-1|C 0.0098 0.2465 0.0013|C 1.2696 -0.6079 0.1535,4-1,6-1|C -1.2635 -0.5888 -0.1494,5-1,6-1|H -0.0751 0.9038 0.8766,6-1|H 0.0975 0.9011 -0.8756,6-1|H 1.3763 -1.2777 -0.7099,7-1|H 1.1615 -1.2389 1.0444,7-1|H -1.37 -1.2583 0.7148,8-1|H -1.1548 -1.2264 -1.0359,8-1|H 3.9676 -0.314 1.2409,0-1|H 2.6605 1.8319 -0.6667,1-1|H -3.9646 -0.344 -1.24,2-1|H -2.6884 1.8353 0.6528,3-1',
  '3-(dimethylamino)-1-hydroxy-1-methyl-urea|C4H11N3O2|23526189|3d|20|19|O 1.8334 1.63 -0.0171|O 0.4607 -1.6764 0.0253|N -1.8521 -0.1736 0.0060|N -0.5794 0.3868 0.0014,2-1|N 1.7321 0.2325 -0.0019,0-1|C -2.5861 0.2674 1.1903,2-1|C -2.5649 0.1999 -1.2139,2-1|C 0.5334 -0.4451 0.0119,1-2,3-1,4-1|C 3.0228 -0.4217 -0.0022,4-1|H -0.4864 1.3977 -0.0118,3-1|H -2.0606 -0.0377 2.1026,5-1|H -3.5768 -0.1993 1.2253,5-1|H -2.7151 1.356 1.2183,5-1|H -2.0241 -0.1562 -2.0983,6-1|H -2.6923 1.2851 -1.3054,6-1|H -3.5553 -0.268 -1.2396,6-1|H 3.5668 -0.1231 -0.9027,8-1|H 2.9194 -1.5093 0.0157,8-1|H 3.5806 -0.0947 0.88,8-1|H 1.899 1.7915 -0.9737,0-1',
  '3-(hydroxyamino)-2-methyl-propionic acid|C4H9NO3|23382912|3d|17|16|O 2.2453 0.4345 -1.0722|O -2.6453 -0.0056 -0.9886|O 1.9358 -1.0974 0.5722|N -2.275 -0.2747 0.3875,1-1|C 0.0846 0.3635 -0.0488|C -0.899 -0.7559 0.3294,3-1,4-1|C 0.054 1.5245 0.9434,4-1|C 1.4997 -0.189 -0.1228,0-1,2-2,4-1|H -0.1698 0.737 -1.0493,4-1|H -0.6384 -1.159 1.3157,5-1|H -0.814 -1.5928 -0.3758,5-1|H 0.2666 1.1805 1.9617,6-1|H -0.9188 2.026 0.9458,6-1|H 0.8118 2.2737 0.688,6-1|H -2.9001 -1.0497 0.6053,3-1|H 3.1549 0.0703 -1.1197,0-1|H -3.0021 0.8928 -0.8853,1-1',
  '3-(hydroxyamino)-2-methyl-propionitrile|C4H8N2O|17807203|3d|15|14|O 2.447 -0.5169 0.7658|N 2.01 -0.055 -0.5375,0-1|N -2.7701 -0.6763 0.0228|C -0.3168 0.2578 0.2755|C 0.6289 -0.5088 -0.6638,1-1,3-1|C -0.3083 1.7639 0.0046,3-1|C -1.6906 -0.2647 0.1326,2-3,3-1|H -0.0073 0.0982 1.3164,3-1|H 0.3142 -0.3616 -1.7048,4-1|H 0.5671 -1.5889 -0.4748,4-1|H -0.5889 1.9848 -1.0318,5-1|H 0.6788 2.1993 0.1903,5-1|H -1.0225 2.2815 0.6556,5-1|H 2.6098 -0.6091 -1.1474,1-1|H 2.8156 0.3125 1.114,0-1',
  '3-(hydroxyamino)-3-keto-2-methyl-propionamide|C4H8N2O3|21610956|3d|17|16|O 1.1204 -0.3868 1.3124|O -1.5831 -1.2977 0.6832|O 3.101 -0.3907 -0.5256|N 1.8281 0.1101 -0.8292,2-1|N -2.559 -0.1918 -1.079|C -0.4438 0.6354 -0.2316|C -0.7997 1.8503 0.624,5-1|C 0.9044 0.0583 0.1875,0-2,3-1,5-1|C -1.5684 -0.3871 -0.1416,1-2,4-1,5-1|H -0.3741 0.9715 -1.2747,5-1|H -0.9314 1.5699 1.6753,6-1|H -0.0067 2.6044 0.5779,6-1|H -1.7331 2.3123 0.2852,6-1|H 1.6512 0.354 -1.797,3-1|H -2.534 0.5701 -1.7491,4-1|H -3.3625 -0.8097 -1.1235,4-1|H 3.557 0.4334 -0.2846,2-1',
  '3-(hydroxyamino)-3-keto-propionamide|C3H6N2O3|21183698|3d|14|13|O -1.2436 1.2887 -0.7215|O 1.394 -0.7577 -1.1161|O -2.82 -0.7768 0.0258|N -1.5388 -0.6058 0.567,2-1|N 2.8724 -0.044 0.4932|C 0.5497 0.5695 0.7134|C -0.8349 0.48 0.1088,0-2,3-1,5-1|C 1.6212 -0.1541 -0.0705,1-2,4-1,5-1|H 0.5338 0.1713 1.735,5-1|H 0.8192 1.63 0.7827,5-1|H -1.2718 -1.2238 1.3245,3-1|H 3.0354 0.4672 1.3548,4-1|H 3.6804 -0.4788 0.0604,4-1|H -2.6234 -1.4119 -0.6837,2-1',
  '3-(hydroxyamino)-3-keto-propionic acid|C3H5NO4|437887|3d|13|12|O 2.8286 0.0846 -0.5339|O -1.248 -1.315 0.6633|O -2.826 0.7771 0.0025|O 1.4476 0.6777 1.1689|N -1.538 0.6397 -0.5327,2-1|C 0.5501 -0.543 -0.7292|C -0.8341 -0.4636 -0.1215,1-2,4-1,5-1|C 1.6197 0.1424 0.0826,0-1,3-2,5-1|H 0.8123 -1.6019 -0.8295,5-1|H 0.5328 -0.0959 -1.7296,5-1|H -1.2688 1.2917 -1.2604,4-1|H 3.5295 0.5234 -0.0060,0-1|H -2.6402 1.376 0.7457,2-1',
  '3-(hydroxyamino)butan-2-ol|C4H11NO2|12816029|3d|18|17|O 1.8823 0.2296 0.9486|O -2.0526 0.9833 0.4004|N -1.571 -0.1623 -0.3449,1-1|C -0.3235 -0.5513 0.3127,2-1|C 0.7303 0.5653 0.1741,0-1,3-1|C 0.1376 -1.9014 -0.2389,3-1|C 1.197 0.8368 -1.252,4-1|H -0.5166 -0.7073 1.3833,3-1|H 0.3498 1.5044 0.5926,4-1|H -0.6063 -2.679 -0.03,5-1|H 0.2864 -1.8721 -1.3236,5-1|H 1.0786 -2.2152 0.2246,5-1|H 1.9176 1.6625 -1.2586,6-1|H 1.7222 -0.0262 -1.674,6-1|H 0.3653 1.1048 -1.9097,6-1|H -2.2992 -0.8469 -0.1448,2-1|H 1.5925 0.1086 1.8689,0-1|H -2.2202 1.595 -0.3365,1-1',
  '3-(hydroxyamino)butan-2-one|C4H9NO2|21131834|3d|16|15|O 1.3582 -1.1024 -0.7513|O -2.517 -0.2751 0.46|N -1.2191 -0.7628 0.0347,1-1|C -0.3053 0.3592 0.2155,2-1|C -0.625 1.4628 -0.785,3-1|C 1.1044 -0.1793 0.0228,0-2,3-1|C 2.2039 0.4976 0.8034,5-1|H -0.3845 0.7402 1.2409,3-1|H -0.57 1.0962 -1.8168,4-1|H 0.0985 2.2808 -0.6973,4-1|H -1.6223 1.8853 -0.624,4-1|H -1.0437 -1.4729 0.7449,2-1|H 2.003 0.4059 1.8736,6-1|H 3.1612 0.0169 0.5835,6-1|H 2.2634 1.5507 0.5187,6-1|H -3.0494 -0.5477 -0.3064,1-1',
  '3-(hydroxyamino)butyric acid|C4H9NO3|22395784|3d|17|16|O -3.0906 0.2702 -0.3047|O 2.5505 -0.6791 0.6016|O 1.9967 0.8121 -1.0192|N -2.0137 0.2983 0.6641,0-1|C -0.7936 0.072 -0.1127,3-1|C 0.4202 0.3939 0.7628,4-1|C -0.7847 -1.3761 -0.6005,4-1|C 1.7151 0.2087 0.0086,1-1,2-2,5-1|H -0.7811 0.7372 -0.9862,4-1|H 0.4313 -0.2476 1.6533,5-1|H 0.3944 1.4305 1.1198,5-1|H -0.789 -2.081 0.2388,6-1|H 0.1046 -1.584 -1.2048,6-1|H -1.6521 -1.5995 -1.2314,6-1|H -2.0556 1.27 0.9693,3-1|H -3.691 -0.3513 0.1407,0-1|H 3.3906 -0.7795 0.1053,1-1',
  '3-(hydroxyamino)prop-1-en-1-one|C3H5NO2|18423995|3d|11|10|O -1.7686 1.1933 0.0168|O 2.5263 0.5219 -0.195|N -1.9638 -0.2418 0.0911,0-1|C -0.748 -0.8256 -0.4645,2-1|C 0.4252 -0.6252 0.4436,3-1|C 1.5289 -0.0226 0.108,1-2,4-2|H -0.5513 -0.4224 -1.4659,3-1|H -0.9066 -1.9033 -0.5847,3-1|H -2.7337 -0.3643 -0.5655,2-1|H 0.3578 -1.0436 1.4443,4-1|H -2.0078 1.4349 0.9276,0-1',
  '3-(hydroxyamino)propan-1-ol|C3H9NO2|10080328|3d|15|14|O 2.7862 0.5012 -0.1569|O -2.2793 0.9087 0.2724|N -1.9766 -0.3504 -0.3806,1-1|C 0.4275 0.0971 -0.2581|C -0.7182 -0.7976 0.2038,2-1,3-1|C 1.7605 -0.359 0.3195,0-1,3-1|H 0.4922 0.1008 -1.3541,3-1|H 0.2586 1.1416 0.0334,3-1|H -0.7839 -0.8117 1.2985,4-1|H -0.5314 -1.8274 -0.1211,4-1|H 1.9921 -1.3823 0.0070,5-1|H 1.748 -0.3141 1.4132,5-1|H -2.7398 -0.9321 -0.037,2-1|H 3.6227 0.1872 0.2268,0-1|H -2.4639 1.4548 -0.5105,1-1',
  '3-(hydroxyamino)propane-1,2-diol|C3H9NO3|23506378|3d|16|15|O -1.2166 1.5303 -0.2694|O -2.349 -1.0058 -0.2363|O 2.3161 -0.5377 -0.8159|N 1.8608 -0.3577 0.5497,2-1|C -0.3815 0.3703 -0.2135,0-1|C 0.9178 0.7513 0.5003,3-1,4-1|C -1.1477 -0.7508 0.4851,1-1,4-1|H -0.1916 0.0824 -1.2544,4-1|H 0.6879 1.069 1.5247,5-1|H 1.3739 1.6259 0.0186,5-1|H -1.4298 -0.4544 1.5007,6-1|H -0.5657 -1.6761 0.524,6-1|H 2.7236 -0.0549 0.9999,3-1|H -0.7334 2.2165 -0.7606,0-1|H -2.8171 -1.7174 0.2329,1-1|H 2.1777 -1.4957 -0.9054,2-1',
  '3-(hydroxyamino)propionaldehyde|C3H7NO2|20378147|3d|13|12|O 2.3509 0.4804 -0.5536|O -2.3748 -0.4976 -0.3726|N 1.8218 -0.4876 0.3881,0-1|C 0.4116 -0.63 0.046,2-1|C -0.3692 0.6288 0.4052,3-1|C -1.8404 0.506 0.0869,1-2,4-1|H 0.2944 -0.8693 -1.0184,3-1|H 0.0050 -1.4821 0.6031,3-1|H -0.2829 0.8455 1.476,4-1|H 0.0038 1.4975 -0.1487,4-1|H 2.3291 -1.3254 0.106,2-1|H -2.44 1.4062 0.307,5-1|H 2.8016 1.0775 0.0671,0-1',
  '3-(hydroxyamino)propionic acid|C3H7NO3|10129916|3d|14|13|O -2.6355 -0.6041 -0.6321|O 2.357 -1.0406 0.0971|O 1.8451 1.1317 -0.3488|N -2.2509 0.2455 0.4788,0-1|C -0.9046 0.7079 0.1654,3-1|C 0.0902 -0.444 0.2718,4-1|C 1.4987 0.0036 -0.0322,1-1,2-2,5-1|H -0.8725 1.1617 -0.833,4-1|H -0.6307 1.4957 0.8769,4-1|H -0.1614 -1.2405 -0.4378,5-1|H 0.0766 -0.8558 1.2878,5-1|H -2.9114 1.0139 0.3691,3-1|H -2.947 -1.3816 -0.1385,0-1|H 3.2828 -0.7787 -0.0943,1-1',
  '3-(hydroxyamino)propionohydrazide|C3H9N3O2|33752099|3d|17|16|O -1.2319 1.3582 -0.3356|O 3.0425 -0.794 -0.6256|N 2.7489 0.1298 0.4535,1-1|N -2.0043 -0.7784 0.155|N -3.3237 -0.4488 -0.0771,3-1|C 0.354 -0.3568 0.2975|C 1.4447 0.6964 0.1328,2-1,5-1|C -1.0302 0.1936 -5.0E-4,0-2,3-1,5-1|H 0.3521 -0.7412 1.3253,5-1|H 0.5242 -1.2048 -0.3773,5-1|H 1.4395 1.1092 -0.8837,6-1|H 1.2515 1.5338 0.8133,6-1|H 3.4731 0.8317 0.306,2-1|H -1.7887 -1.7303 0.4346,3-1|H -3.8383 -0.6713 0.774,4-1|H -3.6679 -1.0909 -0.7898,4-1|H 3.2904 -1.5759 -0.1038,1-1',
  '3-(ketomethylene)-1,1-dimethyl-urea|C4H6N2O2|12410328|3d|14|13|O 0.1152 1.5405 -5.0E-4|O 3.0871 0.0139 -2.0E-4|N -1.4625 -0.1425 8.0E-4|N 0.8346 -0.6563 3.0E-4|C -2.5811 0.7914 -1.0E-4,2-1|C -1.8162 -1.5593 -7.0E-4,2-1|C -0.136 0.3314 5.0E-4,0-2,2-1,3-1|C 1.9589 -0.3192 0,1-2,3-2|H -3.1884 0.6132 0.892,4-1|H -3.1848 0.6156 -0.8953,4-1|H -2.2445 1.8308 0.0020,4-1|H -0.9411 -2.2115 0.0014,5-1|H -2.4098 -1.7691 -0.8954,5-1|H -2.4147 -1.7698 0.8906,5-1',
  '3-(methylamino)propan-1-ol|C4H11NO|10148986|3d|17|16|O 3.0337 0.2469 -0.0179|N -1.8023 0.5173 0.0066|C 0.6428 0.3887 0.0123|C -0.6655 -0.3953 0.0184,1-1,2-1|C 1.8501 -0.5392 0.0023,0-1,2-1|C -3.0587 -0.2184 -0.0217,1-1|H 0.6913 1.0494 -0.8632,2-1|H 0.6996 1.0482 0.8881,2-1|H -0.7028 -1.0281 0.9134,3-1|H -0.6982 -1.052 -0.8596,3-1|H 1.8435 -1.1797 -0.8853,4-1|H 1.8657 -1.1697 0.897,4-1|H -1.7478 1.1224 -0.8123,1-1|H -3.165 -0.8563 0.8617,5-1|H -3.1435 -0.8356 -0.9221,5-1|H -3.8944 0.4882 -0.0189,5-1|H 3.7855 -0.3698 -0.0238,0-1',
  '3-(methylamino)propane-1,1-diol|C4H11NO2|20257798|3d|18|17|O 2.6975 -0.7852 -0.0251|O 1.7376 1.3349 -0.2439|N -2.1233 -0.4699 -0.262|C 0.3209 -0.6053 -0.1487|C -0.9225 0.2051 0.2169,2-1,3-1|C 1.6092 0.0503 0.3488,0-1,1-1,3-1|C -3.3195 0.2701 0.114,2-1|H 0.3725 -0.7176 -1.2402,3-1|H 0.2523 -1.6212 0.2613,3-1|H -0.8584 1.203 -0.2324,4-1|H -0.9648 0.3277 1.3061,4-1|H 1.5856 0.1496 1.4402,5-1|H -2.1698 -1.4085 0.1338,2-1|H -3.318 1.2747 -0.3215,6-1|H -3.4177 0.3508 1.2014,6-1|H -4.2041 -0.2507 -0.2654,6-1|H 3.4279 -0.593 0.5871,0-1|H 2.3135 1.8608 0.3365,1-1',
  '3-(methylamino)propane-1,2-diol|C4H11NO2|2734122|3d|18|17|O -1.3323 1.5457 0.073|O -2.5775 -0.9305 -0.1096|N 1.7306 -0.5076 -0.2571|C -0.5796 0.3877 -0.2995,0-1|C 0.8716 0.6005 0.1379,2-1,3-1|C -1.2272 -0.8415 0.3344,1-1,3-1|C 3.1144 -0.2543 0.1208,2-1|H -0.6454 0.3175 -1.3914,3-1|H 0.904 0.7364 1.2268,4-1|H 1.2325 1.5409 -0.299,4-1|H -1.2434 -0.7563 1.426,5-1|H -0.7099 -1.7624 0.0503,5-1|H 1.6754 -0.6402 -1.2665,2-1|H 3.5097 0.6387 -0.3744,6-1|H 3.7345 -1.1057 -0.1763,6-1|H 3.2143 -0.1373 1.2048,6-1|H -1.3025 1.6218 1.0421,0-1|H -2.9645 -1.7167 0.312,1-1',
  '3-(methylamino)propiolic acid|C4H5NO2|21163483|3d|12|11|O 2.0483 -1.3216 -0.0591|O 2.4652 0.922 0.1051|N -2.3456 0.5231 -0.1103|C -3.2054 -0.6088 0.1476,2-1|C -0.9217 0.3317 -0.0667,2-1|C 0.2676 0.1717 -0.0301,4-3|C 1.6915 -0.0182 0.0135,0-1,1-2,5-1|H -3.0328 -1.4029 -0.5857,3-1|H -4.2532 -0.3019 0.0775,3-1|H -3.033 -1.0068 1.1526,3-1|H -2.7654 1.4237 -0.3157,2-1|H 3.0219 -1.4384 -0.0292,0-1',
  '3-(methylamino)propionaldehyde|C4H9NO|21254778|3d|15|14|O 2.2864 0.9069 0.0068|N -1.7578 -0.4479 0.0025|C -0.4345 0.1637 -0.0288,1-1|C 0.6601 -0.8963 0.0070,2-1|C -2.7998 0.5691 0.0111,1-1|C 2.0457 -0.2956 0.0013,0-2,3-1|H -0.3224 0.7667 -0.9385,2-1|H -0.3107 0.8394 0.8271,2-1|H 0.5755 -1.5116 0.9099,3-1|H 0.5843 -1.5567 -0.8641,3-1|H -1.8468 -1.0287 0.8358,1-1|H -2.7525 1.1933 -0.8872,4-1|H -2.7305 1.2092 0.8967,4-1|H -3.7812 0.0846 0.0229,4-1|H 2.8701 -1.0295 -9.0E-4,5-1',
  '3-(methylamino)propionamide|C4H10N2O|22182162|3d|17|16|O 1.6902 -1.3142 8.0E-4|N -2.1327 0.543 0.0056|N 2.717 0.743 -0.0094|C -0.9029 -0.2395 0.0141,1-1|C 0.312 0.6823 0.0049,3-1|C 1.6178 -0.0889 -0.0011,0-2,2-1,4-1|C -3.3013 -0.3257 -0.0149,1-1|H -0.8682 -0.8757 0.9071,3-1|H -0.8658 -0.8996 -0.8616,3-1|H 0.2947 1.3252 -0.884,4-1|H 0.3023 1.3309 0.8896,4-1|H -2.1484 1.1483 -0.8148,1-1|H -3.3333 -0.9687 0.8706,6-1|H -3.3219 -0.9513 -0.9133,6-1|H -4.2093 0.2853 -0.01,6-1|H 2.6322 1.7545 -0.0108,2-1|H 3.6581 0.3641 -0.0142,2-1',
  '3-(methylamino)propionamidine|C4H11N3|15816395|3d|18|17|N 2.1421 -0.0048 0.4522|N -2.1697 1.2006 -0.2462|N -2.1693 -1.1515 -0.2834|C 0.8587 -0.0297 -0.2379,0-1|C -0.2853 -0.0248 0.7704,3-1|C -1.6202 -0.0211 0.0447,1-1,2-2,4-1|C 3.2437 0.0313 -0.4998,0-1|H 0.7841 -0.9203 -0.8744,3-1|H 0.7656 0.8461 -0.8923,3-1|H -0.2287 0.8614 1.414,4-1|H -0.2339 -0.9059 1.4213,4-1|H 2.2303 -0.8318 1.042,0-1|H 3.1996 0.9295 -1.1242,6-1|H 3.2471 -0.8538 -1.1443,6-1|H 4.1935 0.0554 0.0433,6-1|H -1.7127 2.0694 0.0099,1-1|H -3.0549 1.2714 -0.7363,1-1|H -1.5851 -1.9378 0.0198,2-1',
  '3-(methylamino)propionic acid|C4H9NO2|75891|3d|16|15|O 2.6664 -0.7602 0.0205|O 1.7234 1.3109 -0.0046|N -2.1275 -0.538 -0.0114|C -0.8964 0.2424 -0.0112,2-1|C 0.3175 -0.6818 -0.0157,3-1|C -3.2946 0.3323 0.0228,2-1|C 1.6113 0.0943 -5.0E-4,0-1,1-2,4-1|H -0.8617 0.8906 -0.8957,3-1|H -0.8567 0.8914 0.8728,3-1|H 0.3073 -1.3096 -0.9144,4-1|H 0.3001 -1.3272 0.8705,4-1|H -2.1429 -1.1542 0.8009,2-1|H -3.3128 0.9457 0.9296,5-1|H -4.2036 -0.2771 0.0111,5-1|H -3.3269 0.9873 -0.8539,5-1|H 3.5233 -0.2828 0.0315,0-1',
  '3-(methylamino)propionitrile|C4H8N2|69656|3d|14|13|N -1.8493 0.438 0.0023|N 2.9078 -0.4794 -0.0025|C -0.5673 -0.2569 0.0167,0-1|C 0.5818 0.7479 -0.0037,2-1|C -2.9538 -0.5106 -0.0098,0-1|C 1.8809 0.0611 -0.0030,1-3,3-1|H -0.4896 -0.8811 0.9161,2-1|H -0.4868 -0.9225 -0.8527,2-1|H 0.5112 1.3842 -0.8943,3-1|H 0.519 1.4087 0.8693,3-1|H -1.9071 1.0331 -0.8235,0-1|H -3.9025 0.0351 -0.0096,4-1|H -2.9406 -1.1465 0.8814,4-1|H -2.9307 -1.1439 -0.9026,4-1',
  '3-(methylaminooxy)propane-1,2-diol|C4H11NO3|19073810|3d|19|18|O 1.1145 -0.0518 0.1801|O -1.3412 -1.1876 0.9055|O -2.9811 0.9401 0.1263|N 2.4923 -0.1924 -0.268,0-1|C -1.1789 -0.5631 -0.3702,1-1|C 0.2822 -0.6799 -0.7894,0-1,4-1|C -1.6058 0.893 -0.2386,2-1,4-1|C 3.218 0.8418 0.4542,3-1|H -1.8233 -1.0927 -1.0802,4-1|H 0.4319 -0.2137 -1.7709,5-1|H 0.5543 -1.7411 -0.8504,5-1|H -1.4777 1.4285 -1.1843,6-1|H -1.0443 1.406 0.549,6-1|H -2.2759 -1.0947 1.1578,1-1|H 2.7342 -1.0968 0.1374,3-1|H -3.2245 1.8788 0.199,2-1|H 2.8903 1.8372 0.1382,7-1|H 4.2876 0.7575 0.2399,7-1|H 3.0802 0.7489 1.5364,7-1',
  '3-(methylammonio)propionate|C4H9NO2|25202453|3d|16|15|O 2.3586 -0.1607 -0.8156|O 1.2339 1.2127 0.6207|N -1.5793 0.039 -0.5024|C -0.9517 -0.6536 0.6499,2-1|C 0.4804 -1.0247 0.3081,3-1|C -2.9887 0.4589 -0.2732,2-1|C 1.4469 0.1285 0.0125,0-1,1-2,4-1|H -1.5463 -1.5489 0.8587,3-1|H -1.0 0.0257 1.5071,3-1|H -1.5462 -0.5728 -1.3297,2-1|H -1.0272 0.8721 -0.7483,2-1|H 0.9082 -1.5814 1.1511,4-1|H 0.479 -1.71 -0.5497,4-1|H -3.0073 1.1546 0.5688,5-1|H -3.3352 0.9501 -1.1851,5-1|H -3.5839 -0.4337 -0.0675,5-1',
  '3-(methyleneamino)propan-1-ol|C4H9NO|20314811|3d|15|14|O 2.7945 0.3606 0.1344|N -1.4625 0.3815 0.2485|C 0.6886 -0.7771 0.2231|C -0.7636 -0.8113 -0.232,1-1,2-1|C 1.4511 0.4226 -0.326,0-1,2-1|C -2.7081 0.4237 -0.0481,1-2|H 1.1932 -1.7003 -0.0871,2-1|H 0.7391 -0.7623 1.3194,2-1|H -0.805 -0.8612 -1.327,3-1|H -1.2387 -1.7152 0.1685,3-1|H 1.4575 0.4117 -1.4206,4-1|H 1.0158 1.3656 0.0186,4-1|H 3.2579 1.1324 -0.2335,0-1|H -3.3214 1.2813 0.2689,5-1|H -3.2216 -0.368 -0.6194,5-1',
  '3-(methyleneamino)propane-1,2-diol|C4H9NO2|20665268|3d|16|15|O -0.6928 1.5123 -0.4278|O -2.7119 -0.6255 -0.0824|N 1.6161 -0.1852 -0.3952|C -0.6125 0.4002 0.4643,0-1|C 0.8492 0.1307 0.8141,2-1,3-1|C -1.3015 -0.7946 -0.1868,1-1,3-1|C 2.8534 -0.4379 -0.1862,2-2|H -1.1542 0.6833 1.3747,3-1|H 1.2743 1.0271 1.2831,4-1|H 0.9096 -0.6965 1.5321,4-1|H -1.0481 -0.878 -1.2485,5-1|H -1.0435 -1.7256 0.3275,5-1|H -0.2692 2.2704 0.0098,0-1|H -3.1233 -1.401 -0.5006,1-1|H 3.5155 -0.6867 -1.0299,6-1|H 3.3145 -0.4217 0.8158,6-1',
  '3-(methylolamino)propionic acid|C4H9NO3|20265865|3d|17|16|O -3.9503 -0.2205 0.0075|O 3.1997 -0.8314 0.0131|O 2.3376 1.2748 6.0E-4|N -1.582 -0.4236 -0.0034|C -0.3216 0.3085 -0.0032,3-1|C 0.8556 -0.6619 -0.0158,4-1|C -2.7175 0.4907 0.0020,0-1,3-1|C 2.1785 0.0634 -7.0E-4,1-1,2-2,5-1|H -0.263 0.9579 -0.8857,4-1|H -0.2555 0.9527 0.8828,4-1|H 0.8185 -1.2846 -0.9172,5-1|H 0.8155 -1.3104 0.8674,5-1|H -1.6313 -1.0244 0.8187,3-1|H -2.698 1.1304 0.8909,6-1|H -2.7055 1.1222 -0.8926,6-1|H -4.6619 0.4422 0.0089,0-1|H 4.0745 -0.3876 0.0238,1-1',
  '3-(nitrosomethylamino)propan-1-ol|C4H10N2O2|21120597|3d|18|17|O 4.1807 0.3911 0.0952|O -3.9227 0.0909 0.5614|N -0.6561 0.3257 -0.1541|N -3.1174 0.2984 -0.3533,1-2|C 1.7879 0.3677 -0.0104|C 0.5366 -0.5042 -0.0355,2-1,4-1|C 3.0531 -0.4735 0.091,0-1,4-1|C -1.862 -0.4962 -0.1942,2-1,3-1|H 1.7522 1.0689 0.8335,4-1|H 1.8399 0.9895 -0.9137,4-1|H 0.4923 -1.104 0.8817,5-1|H 0.5973 -1.1942 -0.8859,5-1|H 3.1399 -1.1533 -0.7626,6-1|H 3.0596 -1.0593 1.0157,6-1|H -0.7048 0.9645 0.6396,2-1|H -1.9499 -1.1048 0.7136,7-1|H -1.8392 -1.1662 -1.0608,7-1|H 4.9711 -0.1715 0.1606,0-1',
  '3-(nitrosomethylamino)propane-1,2-diol|C4H10N2O3|21121041|3d|19|18|O 2.5271 1.4575 -0.1299|O 3.4926 -1.171 -0.2578|O -4.1343 0.0094 -0.4301|N -0.7953 -0.1194 -0.1509|N -3.2018 -0.6358 0.0623,2-2|C 1.6345 0.3497 -0.2792,0-1|C 0.2813 0.7422 0.3186,3-1,5-1|C 2.2598 -0.8723 0.3899,1-1,5-1|C -2.064 0.2397 0.477,3-1,4-1|H 1.5475 0.1819 -1.359,5-1|H 0.3492 0.7275 1.4142,6-1|H 0.0616 1.7805 0.0378,6-1|H 1.6101 -1.7487 0.3126,7-1|H 2.479 -0.6743 1.4443,7-1|H -0.5741 -1.0903 0.0684,3-1|H -2.3277 1.278 0.2441,8-1|H -2.0014 0.1328 1.5658,8-1|H 2.621 1.6375 0.8213,0-1|H 3.8678 -1.9487 0.1894,1-1',
  '3-(nitrosomethylamino)propionaldehyde|C4H8N2O2|21117291|3d|16|15|O 3.3961 -0.9601 -0.0079|O -3.7991 -0.2674 0.5288|N -0.6017 0.5234 -0.0937|N -3.0321 0.1632 -0.34,1-2|C 0.6997 -0.1328 -0.0524,2-1|C 1.8228 0.8864 0.0987,4-1|C -1.6741 -0.4543 -0.2531,2-1,3-1|C 3.1884 0.2418 0.1197,0-2,5-1|H 0.7402 -0.8439 0.7825,4-1|H 0.8575 -0.7052 -0.9751,4-1|H 1.811 1.6015 -0.7317,5-1|H 1.711 1.4472 1.0335,5-1|H -0.7434 1.0485 0.7691,2-1|H -1.6729 -1.1737 0.5744,6-1|H -1.5529 -1.005 -1.1925,6-1|H 4.0305 0.9423 0.255,7-1',
  '3-(nitrosomethylamino)propionic acid|C4H8N2O3|179909|3d|17|16|O 3.7479 -0.8109 -0.1113|O 2.8669 1.2858 -0.0282|O -4.2666 0.0851 -0.5683|N -1.0318 -0.4528 0.1288|N -3.4859 -0.2581 0.3267,2-2|C 0.2201 0.2922 0.0817,3-1|C 1.4039 -0.6653 -0.0151,5-1|C -2.1736 0.4509 0.2364,3-1,4-1|C 2.7191 0.0732 -0.0507,0-1,1-2,6-1|H 0.2275 0.9718 -0.7798,5-1|H 0.3263 0.9064 0.9847,5-1|H 1.3276 -1.2662 -0.9289,6-1|H 1.4138 -1.3354 0.8525,6-1|H -1.1221 -1.0175 -0.7158,3-1|H -2.2091 1.1383 -0.6172,7-1|H -2.1074 1.0423 1.1563,7-1|H 4.6179 -0.3585 -0.135,0-1',
  '3-(nitrosomethylamino)propionitrile|C4H7N3O|23623839|3d|15|14|O 3.8927 0.2586 0.5313|N 0.6745 -0.4658 -0.0645|N 3.1197 -0.2211 -0.3059,0-2|N -4.07 0.5088 0.0371|C -0.601 0.2399 -0.1032,1-1|C -1.7541 -0.7341 0.1256,4-1|C 1.7857 0.4522 -0.2965,1-1,2-1|C -3.0475 -0.0385 0.076,3-3,5-1|H -0.6247 1.0245 0.6642,4-1|H -0.7283 0.7297 -1.0771,4-1|H 0.7863 -0.9139 0.845,1-1|H -1.7371 -1.5225 -0.6365,5-1|H -1.6447 -1.2261 1.0997,5-1|H 1.8026 1.2443 0.4615,6-1|H 1.6967 0.9181 -1.2841,6-1',
  '3-[(hydroxyamino)methyleneamino]-3-keto-propionic acid|C4H6N2O4|6831908|3d|16|15|O -3.4503 -1.2549 -0.0183|O -0.321 1.5764 -0.3756|O -2.8486 0.8476 0.6057|O 3.7482 -1.1579 0.1384|N 1.1269 -0.2231 -0.0795|N 3.4647 0.1861 0.2343,3-1|C -1.2118 -0.6572 -0.3934|C -0.1039 0.3716 -0.2688,1-2,4-1,6-1|C -2.5642 -0.2343 0.115,0-1,2-2,6-1|C 2.1601 0.5457 0.0422,4-2,5-1|H -1.3004 -0.9132 -1.4547,6-1|H -0.9195 -1.5515 0.1699,6-1|H 2.0697 1.6455 0.0081,9-1|H 4.2441 0.8344 0.2461,5-1|H -4.3396 -1.0132 0.318,0-1|H 4.444 -1.2629 0.8091,3-1',
  '3-[N\'-(diaminomethylene)hydrazino]propionic acid|C4H10N4O2|15547785|3d|20|19|O -4.0294 0.9202 -0.0503|O -3.3023 -1.2363 -0.045|N 0.7096 0.2077 0.1318|N 1.7763 -0.616 0.0486,2-1|N 4.0996 -0.7367 -0.0889|N 3.1703 1.3474 -0.0392|C -0.5895 -0.441 0.0723,2-1|C -1.7015 0.6024 0.0186,6-1|C -3.067 -0.0376 -0.0288,0-1,1-2,7-1|C 2.934 -0.0103 -0.0192,3-2,4-1,5-1|H -0.6469 -1.0799 -0.8177,6-1|H -0.7234 -1.0906 0.946,6-1|H -1.5866 1.2273 -0.8748,7-1|H -1.6583 1.2414 0.9086,7-1|H 0.7831 0.8109 0.9503,2-1|H 4.0858 -1.7508 -0.0864,4-1|H 5.0047 -0.2825 -0.1431,4-1|H 2.4075 2.0148 -0.0036,5-1|H 4.1122 1.7192 -0.0944,5-1|H -4.9302 0.5328 -0.0806,0-1',
  '3-[[amino(hydrazino)methylene]amino]propionic acid|C4H10N4O2|10558754|3d|20|19|O 3.1186 1.0488 0.4898|O 2.089 0.269 -1.3798|N -0.5268 -0.1463 0.3321|N -2.7093 0.6913 0.0018|N -2.3466 -1.5143 -0.4092|N -2.283 1.9944 0.1608,3-1|C 0.3562 -1.304 0.2818,2-1|C 1.7564 -0.8983 0.7091,6-1|C -1.7705 -0.3256 -0.0067,2-2,3-1,4-1|C 2.3159 0.185 -0.1797,0-1,1-2,7-1|H 0.3913 -1.7151 -0.7348,6-1|H 3.0E-4 -2.0884 0.9606,6-1|H 2.437 -1.7549 0.6768,7-1|H 1.7239 -0.5225 1.7388,7-1|H -3.6542 0.5359 -0.3344,3-1|H -3.3302 -1.5618 -0.6524,4-1|H -1.819 -2.3773 -0.4761,4-1|H -2.0954 2.3881 -0.7603,5-1|H -3.0511 2.5404 0.5487,5-1|H 3.4836 1.7422 -0.1004,0-1',
  '3-[[amino(nitramido)methylene]amino]propionic acid|C4H8N4O4|413705|3d|20|19|O -3.2127 -1.6188 0.3568|O -2.5166 -0.3842 -1.4195|O 3.568 -1.3904 -0.1215|O 1.4325 -1.6178 0.3593|N -0.0427 0.5464 0.3002|N 2.3008 0.3971 -0.1625|N 1.2932 2.4287 -0.2963|N 2.4239 -0.9538 0.0417,2-1,3-2,5-1|C -1.2089 1.4133 0.3963,4-1|C -2.4253 0.5923 0.7885,8-1|C 1.0935 1.0859 -0.0276,4-2,5-1,6-1|C -2.7057 -0.4987 -0.2155,0-1,1-2,9-1|H -1.399 1.9077 -0.5644,8-1|H -1.0519 2.1856 1.1588,8-1|H -3.3146 1.2259 0.8648,9-1|H -2.2471 0.129 1.7662,9-1|H 3.1088 0.9564 -0.4251,5-1|H 0.5416 3.1074 -0.2534,6-1|H 2.2096 2.7838 -0.5471,6-1|H -3.3995 -2.3167 -0.3068,0-1',
  '3-[[amino-(N\',N\'-dihydroxyhydrazino)methylene]amino]propionic acid|C4H10N4O4|4031642|3d|22|21|O -3.2451 1.7155 -0.5362|O -2.614 0.59 1.3343|O 3.3353 0.9965 -1.1866|O 2.8192 1.6449 0.9985|N -0.1424 -0.5309 -0.2722|N 2.2015 -0.4667 0.2306|N 0.9541 -2.4298 0.4468|N 2.3548 0.8591 -0.1275,2-1,3-1,5-1|C -1.3332 -1.3686 -0.3276,4-1|C -2.5182 -0.5424 -0.7976,8-1|C 0.9692 -1.0921 0.1155,4-2,5-1,6-1|C -2.7811 0.6245 0.122,0-1,1-2,9-1|H -1.5682 -1.7814 0.6618,8-1|H -1.2003 -2.1922 -1.0399,8-1|H -3.4253 -1.1534 -0.8452,9-1|H -2.3111 -0.1547 -1.8022,9-1|H 3.0207 -0.973 0.5498,5-1|H 0.135 -3.0234 0.4111,6-1|H 1.8095 -2.8838 0.7507,6-1|H -3.421 2.4636 0.0733,0-1|H 2.7724 1.3922 -1.8732,2-1|H 2.0763 2.2669 1.0748,3-1',
  '3-[amino(methyl)amino]propionic acid|C4H10N2O2|21535851|3d|18|17|O 2.9084 -0.7761 0.3611|O 2.1247 1.1542 -0.5549|N -1.8505 -0.1602 0.292|N -2.2261 -1.0795 -0.7467,2-1|C -0.5654 0.4288 -0.0632,2-1|C 0.5733 -0.5106 0.322,4-1|C -2.8857 0.8679 0.4082,2-1|C 1.9213 0.0755 -0.0185,0-1,1-2,5-1|H -0.5118 0.7053 -1.1257,4-1|H -0.4164 1.3625 0.4971,4-1|H 0.4922 -1.4646 -0.2105,5-1|H 0.55 -0.7031 1.4013,5-1|H -3.8505 0.4191 0.6725,6-1|H -3.0142 1.4379 -0.52,6-1|H -2.6395 1.5706 1.2124,6-1|H -1.5779 -1.8659 -0.7572,3-1|H -3.1338 -1.4868 -0.5215,3-1|H 3.7984 -0.4204 0.1524,0-1',
  '3-[amino(methyl)ammonio]propionate|C4H10N2O2|28082642|3d|18|17|O -2.48 -0.7862 0.5637|O -1.608 1.3085 0.305|N 1.3833 0.0286 0.2668|N 2.3865 1.0168 0.3148,2-1|C 0.6635 0.1665 -1.036,2-1|C -0.6964 -0.5028 -0.9444,4-1|C 2.0383 -1.3019 0.4542,2-1|C -1.6872 0.0705 0.0759,0-1,1-2,5-1|H 0.7406 0.2064 1.0513,2-1|H 1.2801 -0.2768 -1.8268,4-1|H 0.5324 1.2348 -1.2503,4-1|H -1.1864 -0.4172 -1.923,5-1|H -0.5768 -1.5771 -0.7608,5-1|H 2.7437 -1.4805 -0.3636,6-1|H 2.5531 -1.3045 1.4204,6-1|H 1.2612 -2.07 0.4651,6-1|H 2.8693 0.9664 1.2122,3-1|H 1.9533 1.9403 0.2973,3-1',
  '3-[carbamoyl(nitroso)amino]propionic acid|C4H7N3O4|154020|3d|18|17|O -3.4796 -0.3826 1.0879|O -3.0148 -0.1025 -1.1169|O 1.5736 -2.064 -0.2648|O 0.9066 2.4848 -0.0201|N 1.1429 0.217 -0.1743|N 1.713 1.5647 0.1547,3-2,4-1|N 3.2486 -0.6967 0.4347|C -0.2152 0.1226 -0.6377,4-1|C -1.201 -0.0518 0.5103,7-1|C -2.6355 -0.173 0.0437,0-1,1-2,8-1|C 1.9615 -0.9185 -0.0175,2-2,4-1,6-1|H -0.472 0.9904 -1.2566,7-1|H -0.2937 -0.7463 -1.3037,7-1|H -1.14 0.8064 1.1893,8-1|H -0.9521 -0.9565 1.0773,8-1|H 3.6195 0.2207 0.6533,6-1|H 3.8856 -1.4756 0.5673,6-1|H -4.4116 -0.4657 0.7933,0-1',
  '3-[cyano(nitroso)amino]propionamide|C4H6N4O2|3064447|3d|16|15|O -2.813 0.24 1.1645|O 1.758 2.218 -0.4384|N 1.3174 0.0432 -0.0075|N -3.4363 -0.4069 -0.9513|N 2.2048 1.2142 0.1281,1-2,2-1|N 2.5999 -2.1152 0.0162|C -1.0851 -0.1763 -0.4906|C -0.0431 0.1791 0.5601,2-1,6-1|C -2.5122 -0.0803 0.0184,0-2,3-1,6-1|C 2.0097 -1.1158 4.0E-4,2-1,5-3|H -0.9845 0.4918 -1.3551,6-1|H -0.9228 -1.1999 -0.851,6-1|H -0.2199 1.1993 0.9225,7-1|H -0.1424 -0.4777 1.4339,7-1|H -4.4308 -0.3899 -0.7512,3-1|H -3.1645 -0.6724 -1.8926,3-1',
  '3-[hydroxy(methyl)amino]propane-1,2-diol|C4H11NO3|20665583|3d|19|18|O -1.6297 1.529 -0.2565|O -2.7557 -0.9934 0.0352|O 1.6868 -0.6537 -1.1996|N 1.5242 -0.3522 0.213,2-1|C -0.7987 0.3647 -0.267,0-1|C 0.5871 0.7624 0.2467,3-1,4-1|C -1.4664 -0.7204 0.575,1-1,4-1|C 2.8524 0.0635 0.6532,3-1|H -0.7586 0.0348 -1.3119,4-1|H 0.4861 1.1332 1.2756,5-1|H 0.9586 1.6146 -0.3396,5-1|H -1.6062 -0.3807 1.6066,6-1|H -0.8877 -1.6487 0.5725,6-1|H 3.5508 -0.7774 0.5825,7-1|H 2.8285 0.3726 1.7037,7-1|H 3.2529 0.8915 0.0568,7-1|H -1.2179 2.1892 -0.8399,0-1|H -3.1578 -1.6812 0.5928,1-1|H 1.4071 -1.585 -1.1983,2-1',
  '3-[hydroxy(methyl)amino]propionic acid|C4H9NO3|23382913|3d|17|16|O -2.0601 -1.1366 -0.6601|O 2.886 -0.8155 0.2301|O 2.1103 1.2186 -0.4334|N -1.862 -0.1312 0.3706,0-1|C -0.5774 0.4776 0.0488,3-1|C 0.5555 -0.5156 0.2896,4-1|C -2.9555 0.815 0.1741,3-1|C 1.9033 0.0877 -0.0197,1-1,2-2,5-1|H -0.5502 0.8362 -0.9892,4-1|H -0.4166 1.3539 0.6902,4-1|H 0.4403 -1.4002 -0.347,5-1|H 0.5578 -0.8312 1.3396,5-1|H -3.915 0.3266 0.3764,6-1|H -2.9847 1.217 -0.8453,6-1|H -2.8688 1.6524 0.8747,6-1|H -2.1553 -1.9253 -0.0993,0-1|H 3.7758 -0.45 0.0382,1-1',
  '3-[methyl(nitro)amino]propionic acid|C4H8N2O4|228224|3d|18|17|O 3.1229 0.0477 -1.2248|O 2.8603 0.3077 1.0208|O -3.0862 0.2101 -0.6209|O -1.5585 1.6495 0.0436|N -1.3016 -0.5274 0.5428|N -2.0379 0.5123 -0.0382,2-1,3-2,4-1|C 0.0856 -0.2254 0.8728,4-1|C 0.9421 -0.2193 -0.3899,6-1|C -1.4162 -1.8308 -0.1236,4-1|C 2.3894 0.0757 -0.0825,0-1,1-2,7-1|H 0.1839 0.7175 1.4267,6-1|H 0.4647 -0.9878 1.5672,6-1|H 0.5958 0.5395 -1.1001,7-1|H 0.9378 -1.1976 -0.8823,7-1|H -0.7898 -2.5874 0.3634,8-1|H -1.1588 -1.7885 -1.188,8-1|H -2.4445 -2.2044 -0.0478,8-1|H 4.0707 0.2357 -1.0555,0-1',
  '3-[methyl(nitroso)amino]propionamide|C4H9N3O2|23278139|3d|18|17|O 2.6288 -1.0949 0.3441|O -3.0035 1.153 0.0606|N -1.4935 -0.2776 -0.29|N -1.8799 0.7733 0.4115,1-2,2-1|N 3.1642 1.0824 -0.1652|C -0.127 -0.7117 -0.0278,2-1|C 0.8451 0.4457 -0.2306,5-1|C 2.2843 0.0371 0.0177,0-2,4-1,6-1|C -2.4185 -1.4074 -0.1203,2-1|H -0.0226 -1.1081 0.9922,5-1|H 0.1455 -1.5239 -0.7145,5-1|H 0.7748 0.8271 -1.2573,6-1|H 0.6347 1.2764 0.4547,6-1|H -2.4752 -1.7449 0.9225,8-1|H -2.0953 -2.2589 -0.7318,8-1|H -3.4334 -1.1695 -0.463,8-1|H 2.8558 2.0107 -0.436,4-1|H 4.1619 0.9535 -0.033,4-1',
  '3-[methyl(nitroso)amino]propionic acid|C4H8N2O3|151519|3d|17|16|O 3.0503 -1.1041 0.1535|O 2.6412 1.0932 -0.2756|O -2.6965 -1.4203 0.0713|N -1.5292 0.3282 0.2437|N -1.9201 -0.6686 -0.5304,2-2,3-1|C -0.1501 0.7516 0.0357,3-1|C 0.7972 -0.4352 0.184,5-1|C -2.4301 1.4842 0.1283,3-1|C 2.2372 -0.029 -0.0105,0-1,1-2,6-1|H -0.0173 1.2091 -0.955,5-1|H 0.1221 1.5147 0.7769,5-1|H 0.5901 -1.2098 -0.5637,6-1|H 0.7017 -0.869 1.1867,6-1|H -2.1446 2.2655 0.8426,7-1|H -3.4638 1.2086 0.3723,7-1|H -2.4198 1.9202 -0.8787,7-1|H 3.9952 -0.8696 0.0333,0-1',
  '3-amino-1,1,2-trimethyl-guanidine|C4H12N4|11629639|3d|20|19|N -0.9134 0.5364 0.0135|N 1.4004 0.8327 -0.2138|N 0.4254 -1.3819 -0.0938|N 2.6756 0.4483 0.1606,1-1|C 0.3544 -0.0798 -0.096,0-1,1-1,2-2|C -1.471 0.8702 1.3245,0-1|C -1.7061 0.9755 -1.1336,0-1|C -0.7654 -2.2014 0.0387,2-1|H -2.4935 0.4901 1.414,5-1|H -1.4828 1.9559 1.4625,5-1|H -0.8745 0.4294 2.1301,5-1|H -2.7451 0.6461 -1.0337,6-1|H -1.3061 0.5566 -2.0627,6-1|H -1.6845 2.0669 -1.2103,6-1|H 1.1981 1.8279 -0.2105,1-1|H -0.4811 -3.2561 -0.0308,7-1|H -1.4843 -2.0068 -0.7633,7-1|H -1.2459 -2.0579 1.0114,7-1|H 2.7731 0.5882 1.1655,3-1|H 3.3439 1.0807 -0.2776,3-1',
  '3-amino-1,1-dichloro-propan-2-ol|C3H7Cl2NO|13024527|3d|14|13|Cl 1.041 1.3672 1.1772|Cl 2.2916 -0.1377 -0.9734|O 0.2033 -1.6163 0.7224|N -2.3203 0.7078 -0.6641|C -0.2845 -0.634 -0.1948,2-1|C -1.6724 -0.1868 0.285,3-1,4-1|C 0.7413 0.4998 -0.3524,0-1,1-1,4-1|H -0.3997 -1.145 -1.1592,4-1|H -1.6194 0.2849 1.2725,5-1|H -2.3025 -1.0746 0.4182,5-1|H 0.399 1.2394 -1.0809,6-1|H -1.8026 1.5832 -0.7235,3-1|H -3.2469 0.9532 -0.3171,3-1|H 0.3492 -1.1733 1.5758,2-1',
  '3-amino-1,1-dimethyl-urea|C3H9N3O|312376|3d|16|15|O 0.5495 -1.5335 0.0262|N -1.0552 0.1464 0.022|N 1.2431 0.6621 -0.0081|N 2.5752 0.2926 -0.0255,2-1|C -1.42 1.5607 0.0126,1-1|C -2.1625 -0.7981 -0.0451,1-1|C 0.27 -0.3303 0.018,0-2,1-1,2-1|H -2.4755 1.6829 0.2725,4-1|H -1.2384 1.9595 -0.9894,4-1|H -0.817 2.1104 0.7401,4-1|H -2.7335 -0.6038 -0.9578,5-1|H -2.8041 -0.6508 0.8285,5-1|H -1.8151 -1.834 -0.0586,5-1|H 1.0336 1.6516 -0.0669,2-1|H 3.0221 0.7641 0.7599,3-1|H 2.983 0.6989 -0.8665,3-1',
  '3-amino-1-(2-ketoethyl)-1-methyl-urea|C4H9N3O2|19900068|3d|18|17|O -0.8658 1.4491 0.5045|O 3.3498 0.6957 -0.4401|N 0.1279 -0.6417 0.3082|N -2.123 -0.3049 -0.2993|N -3.2361 0.5 -0.4559,3-1|C 1.4341 -0.1514 0.728,2-1|C 0.0601 -2.057 -0.0465,2-1|C -0.9517 0.2557 0.1969,0-2,2-1,3-1|C 2.2048 0.2546 -0.4957,1-2,5-1|H 1.9743 -0.9242 1.2812,5-1|H 1.3128 0.7331 1.3606,5-1|H 0.9299 -2.6003 0.333,6-1|H 0.0232 -2.1403 -1.1366,6-1|H -0.8408 -2.5053 0.3815,6-1|H 1.6943 0.1571 -1.4693,8-1|H -2.1988 -1.269 -0.6012,3-1|H -3.9952 0.0567 0.0596,4-1|H -3.4986 0.4524 -1.4395,4-1',
  '3-amino-1-(dimethylamino)-1-methyl-urea|C4H12N4O|20669743|3d|21|20|O 1.7152 -1.3904 0.0281|N -1.2507 0.6259 -0.0271|N -0.4427 -0.5316 0.0039,1-1|N 1.4163 0.8987 -0.0338|N 2.773 1.1466 -0.0411,3-1|C -2.1273 0.6811 -1.1914,1-1|C -1.9764 0.8329 1.2217,1-1|C -1.0673 -1.8486 0.0377,2-1|C 0.96 -0.4146 0.0021,0-2,2-1,3-1|H -1.5525 0.5473 -2.1146,5-1|H -2.6085 1.6631 -1.2589,5-1|H -2.9141 -0.0808 -1.1609,5-1|H -1.2939 0.7963 2.0784,6-1|H -2.7682 0.0928 1.3792,6-1|H -2.4381 1.8266 1.2299,6-1|H -1.8336 -1.8873 0.8157,7-1|H -0.3303 -2.6295 0.2444,7-1|H -1.5181 -2.0538 -0.9376,7-1|H 0.7775 1.6866 -0.056,3-1|H 2.9679 1.7496 0.757,4-1|H 2.967 1.7063 -0.8704,4-1',
  '3-amino-1-ethyl-1-methyl-urea|C4H11N3O|43263702|3d|19|18|O 0.6536 -1.4885 0.3361|N -0.6357 0.4422 0.2506|N 1.6795 0.5081 -0.1781|N 2.9129 -0.1026 -0.309,2-1|C -1.8776 -0.2775 0.5,1-1|C -2.5461 -0.6946 -0.7937,4-1|C -0.7624 1.8821 0.0409,1-1|C 0.5757 -0.2693 0.1533,0-2,1-1,2-1|H -1.6582 -1.1758 1.0879,4-1|H -2.5463 0.3427 1.1065,4-1|H -3.4685 -1.2457 -0.5862,5-1|H -2.8002 0.1775 -1.4052,5-1|H -1.89 -1.3385 -1.3887,5-1|H -0.6519 2.0876 -1.0278,6-1|H 0.0202 2.409 0.5939,6-1|H -1.7344 2.2462 0.3847,6-1|H 1.627 1.5001 -0.3771,2-1|H 3.5525 0.3884 0.3142,3-1|H 3.2386 0.0904 -1.2552,3-1',
  '3-amino-1-nitro-butan-2-ol|C4H10N2O3|23224425|3d|19|18|O -0.279 1.6392 -0.7564|O 2.5867 0.8032 0.3085|O 2.287 -1.2976 -0.2843|N -2.1434 -1.5266 -0.1977|N 1.8902 -0.2184 0.1862,1-1,2-2|C -0.4219 0.2373 -0.5067,0-1|C -1.9216 -0.086 -0.3241,3-1,5-1|C 0.4927 -0.1539 0.6539,4-1,5-1|C -2.4906 0.6028 0.9207,6-1|H -0.0926 -0.2686 -1.4249,5-1|H -2.472 0.2871 -1.1966,6-1|H 0.4631 0.5785 1.4678,7-1|H 0.2586 -1.1443 1.0571,7-1|H -2.0194 0.2429 1.8419,8-1|H -2.3503 1.6876 0.8701,8-1|H -3.5677 0.418 1.0066,8-1|H -1.8104 -1.9986 -1.0374,3-1|H -3.1429 -1.7169 -0.1375,3-1|H 0.652 1.8098 -0.9777,0-1',
  '3-amino-2,3-dibromo-propionitrile|C3H4Br2N2|22665014|3d|11|10|Br 1.6481 -0.3013 -1.4845|Br -0.7244 -2.2491 0.2134|N 1.5013 1.2827 0.7916|N -2.0059 1.2176 -0.5631|C 1.1588 -0.0802 0.4012,0-1,2-1|C -0.3176 -0.3806 0.6649,1-1,4-1|C -1.2604 0.5108 -0.0234,3-3,5-1|H 1.8003 -0.7867 0.9396,4-1|H -0.5083 -0.3319 1.7439,5-1|H 2.4989 1.4324 0.6479,2-1|H 1.3328 1.4061 1.7892,2-1',
  '3-amino-2,4-diimino-butyric acid|C4H7N3O2|22352981|3d|16|15|O 1.9655 -0.5271 1.2288|O 2.2205 1.2887 -0.1564|N -1.2388 -1.7378 0.3498|N 0.4826 -0.5293 -1.7205|N -2.6232 1.3399 0.4431|C -0.8528 -0.3308 0.3425,2-1|C 0.4124 -0.2297 -0.466,3-2,5-1|C -2.0067 0.435 -0.2405,4-2,5-1|C 1.6406 0.291 0.2193,0-1,1-2,6-1|H -0.6731 0.0099 1.3677,5-1|H -2.3217 0.2082 -1.2733,7-1|H -2.0665 -1.863 0.9323,2-1|H -0.5048 -2.2917 0.7908,2-1|H 1.4317 -0.3717 -2.076,3-1|H -3.3747 1.7435 -0.1271,4-1|H 2.7747 -0.2341 1.6993,0-1',
  '3-amino-2-(aminomethyl)propane-1,1-diol|C4H12N2O2|23170369|3d|20|19|O 2.1623 0.6574 -0.4301|O 1.7302 -1.5204 0.2687|N -2.3996 -1.1845 -0.3122|N -0.852 2.0291 0.7186|C -0.1347 -0.1166 -0.3748|C -1.1285 -1.0253 0.3879,2-1,4-1|C -0.6396 1.3363 -0.5476,3-1,4-1|C 1.262 -0.176 0.2895,0-1,1-1,4-1|H -0.0247 -0.5303 -1.3885,4-1|H -1.3106 -0.646 1.3992,5-1|H -0.6997 -2.0268 0.5028,5-1|H -1.5744 1.3451 -1.1189,6-1|H 0.081 1.9098 -1.1412,6-1|H 1.2053 0.1663 1.3295,7-1|H -2.8875 -0.2909 -0.3487,2-1|H -3.0013 -1.8101 0.2223,2-1|H -1.5997 1.5745 1.2402,3-1|H -1.1761 2.9776 0.5328,3-1|H 2.8718 0.909 0.185,0-1|H 2.3723 -1.6099 0.9932,1-1',
  '3-amino-2-(aminomethyl)propionic acid|C4H10N2O2|19756029|3d|18|17|O 1.5123 1.4756 -0.8524|O 1.7153 0.2548 1.0493|N -2.7149 0.5195 -0.0197|N 0.5336 -2.3273 -0.4127|C -0.2999 0.0087 -0.3058|C -1.3573 0.9469 0.2996,2-1,4-1|C -0.4623 -1.4418 0.1879,3-1,4-1|C 1.0733 0.5636 0.0538,0-1,1-2,4-1|H -0.3879 0.0119 -1.4012,4-1|H -1.242 1.0039 1.3888,5-1|H -1.2103 1.9626 -0.0859,5-1|H -1.4514 -1.8329 -0.0701,6-1|H -0.3617 -1.4888 1.2783,6-1|H -3.3755 1.2077 0.3401,2-1|H -2.9297 -0.3488 0.468,2-1|H 0.4279 -2.3227 -1.4264,3-1|H 0.3595 -3.285 -0.1107,3-1|H 2.3913 1.8375 -0.6101,0-1',
  '3-amino-2-(hydroxyamino)-3-nitroso-acrylonitrile|C3H4N4O2|541633|3d|13|12|O -2.2001 -1.6327 0.0147|O 3.0561 -0.303 0.0026|N -0.8424 -1.4185 -0.0126,0-1|N 1.314 1.5582 0.0061|N 1.8866 -0.7059 -0.0019,1-2|N -2.3186 1.5821 -0.0014|C -0.3761 -0.1335 -0.0047,2-1|C 0.9277 0.238 1.0E-4,3-1,4-1,6-2|C -1.4471 0.8152 -0.0029,5-3,6-1|H -0.2269 -2.2209 0.0224,2-1|H 0.6243 2.2989 0.0077,3-1|H 2.2991 1.7943 0.0098,3-1|H -2.3108 -2.3016 -0.6822,0-1',
  '3-amino-2-(methylamino)propionic acid|C4H10N2O2|21727858|3d|18|17|O 0.6849 1.6839 0.8871|O -0.4742 1.5294 -1.0575|N -1.3082 -0.9803 -0.3158|N 2.4087 -0.7906 0.1293|C -0.042 -0.4959 0.2321,2-1|C 1.1282 -1.2754 -0.3808,3-1,4-1|C 0.0138 0.9917 -0.0721,0-1,1-2,4-1|C -2.4113 -0.6628 0.5778,2-1|H -0.0249 -0.6387 1.3212,4-1|H 1.1281 -1.1744 -1.4729,5-1|H 1.0373 -2.3419 -0.1454,5-1|H -1.2682 -1.9935 -0.4272,2-1|H -2.5288 0.416 0.7223,7-1|H -2.2926 -1.1435 1.5546,7-1|H -3.345 -1.0314 0.1408,7-1|H 2.5446 0.1821 -0.1426,3-1|H 3.1651 -1.3148 -0.3091,3-1|H 0.7216 2.6434 0.6864,0-1',
  '3-amino-2-chloro-3-imino-propionic acid|C3H5ClN2O2|22114538|3d|13|12|Cl 0.1734 2.1283 -0.0307|O 1.0269 -1.6605 0.0141|O 2.3834 0.1522 -0.0804|N -2.2504 -0.432 0.8418|N -1.3822 -0.2016 -1.337|C 0.0361 0.4383 0.5221,0-1|C -1.2623 -0.0979 -0.0475,3-1,4-2,5-1|C 1.2752 -0.3269 0.1176,1-1,2-2,5-1|H -0.0046 0.4545 1.6157,5-1|H -2.1276 -0.3342 1.844,3-1|H -3.1436 -0.7908 0.5218,3-1|H -2.3147 -0.5715 -1.552,4-1|H 1.8307 -2.1628 -0.2387,1-1',
  '3-amino-2-chloro-3-keto-propionic acid|C3H4ClNO3|3018161|3d|12|11|Cl 0.1731 -2.1281 -0.0402|O 1.0191 1.6588 0.0066|O -1.4219 0.2144 -1.292|O 2.3785 -0.1517 -0.085|N -2.1986 0.4264 0.8613|C 0.0312 -0.4405 0.5183,0-1|C -1.2506 0.095 -0.0807,2-2,4-1,5-1|C 1.2693 0.3257 0.1117,1-1,3-2,5-1|H -0.0109 -0.458 1.6115,5-1|H -3.1016 0.7955 0.5819,4-1|H -2.0419 0.3204 1.8583,4-1|H 1.8223 2.162 -0.2465,1-1',
  '3-amino-2-chloro-propan-1-ol|C3H8ClNO|20471578|3d|14|13|Cl 0.8732 -1.8253 -0.0512|O 2.0769 0.9508 0.1496|N -2.2344 0.7556 0.1077|C -0.0048 -0.2976 0.301,0-1|C -1.4583 -0.451 -0.161,2-1,3-1|C 0.7474 0.8675 -0.346,1-1,3-1|H 0.0339 -0.1886 1.391,3-1|H -1.9298 -1.2978 0.3511,4-1|H -1.4955 -0.6556 -1.2372,4-1|H 0.7906 0.7504 -1.4347,5-1|H 0.2535 1.8186 -0.1235,5-1|H -2.2338 0.9468 1.1089,2-1|H -3.2067 0.5973 -0.1532,2-1|H 2.5008 1.7048 -0.2946,1-1',
  '3-amino-2-chloro-propionaldehyde|C3H6ClNO|20647869|3d|12|11|Cl -0.4403 1.8769 -0.2846|O 2.0172 -0.8034 -0.2824|N -2.2365 -0.6954 0.0429|C -0.0155 0.3066 0.4476,0-1|C -0.8029 -0.8366 -0.1904,2-1,3-1|C 1.4779 0.152 0.2669,1-2,3-1|H -0.2171 0.3714 1.5221,3-1|H -0.612 -0.8851 -1.2694,4-1|H -0.4747 -1.793 0.2327,4-1|H 2.0947 0.9564 0.7059,5-1|H -2.7332 -1.4411 -0.4429,2-1|H -2.5635 0.1797 -0.3645,2-1',
  '3-amino-2-chloro-propionitrile|C3H5ClN2|12790332|3d|11|10|Cl -0.7168 -2.0576 -0.1055|N 1.9846 0.9421 0.0715|N -1.7022 1.3947 -0.1602|C 1.3576 -0.3234 -0.3046,1-1|C 0.0183 -0.5103 0.4094,0-1,3-1|C -0.9414 0.5545 0.0893,2-3,4-1|H 1.2218 -0.3281 -1.3928,3-1|H 2.0377 -1.1458 -0.054,3-1|H 0.1668 -0.5738 1.4927,4-1|H 2.8993 1.0101 -0.3727,1-1|H 2.1531 0.9544 1.0766,1-1',
  '3-amino-2-cyano-3-keto-propionic acid|C4H4N2O3|22155598|3d|13|12|O -1.3245 1.8353 -0.5004|O 1.18 1.063 1.2378|O -2.2114 -0.0353 0.4261|N 2.3761 0.4719 -0.631|N -0.0053 -2.6881 0.1437|C 0.0273 -0.1394 -0.522|C 1.2299 0.5311 0.1301,1-2,3-1,5-1|C -1.2801 0.5263 -0.1363,0-1,2-2,5-1|C 0.0080 -1.5648 -0.1479,4-3,5-1|H 0.1095 -0.0632 -1.6134,5-1|H 2.4035 0.0211 -1.54,3-1|H 3.2434 0.8813 -0.2998,3-1|H -2.1763 2.2545 -0.2533,0-1',
  '3-amino-2-cyano-acrylamide|C4H5N3O|231663|3d|13|12|O -2.0448 -1.128 -2.0E-4|N -1.9337 1.1553 3.0E-4|N 2.0592 -1.623 1.0E-4|N 1.5259 2.0586 1.0E-4|C 0.1312 -0.1202 -2.0E-4|C -1.37 -0.1007 0,0-2,1-1,4-1|C 0.7314 -1.3227 1.0E-4,2-1,4-2|C 0.9008 1.0807 -3.0E-4,3-3,4-1|H 0.1518 -2.2404 4.0E-4,6-1|H -1.3966 2.0159 3.0E-4,1-1|H -2.9428 1.2638 4.0E-4,1-1|H 2.7512 -0.8845 -1.0E-4,2-1|H 2.3517 -2.5921 5.0E-4,2-1',
  '3-amino-2-formamido-3-imino-propionamide|C4H8N4O2|44719376|3d|18|17|O 1.9775 -1.0889 0.911|O -2.7484 -0.7708 -0.6138|N -0.7635 -0.8452 0.622|N 0.3851 1.769 1.2791|N 2.2218 -0.6097 -1.3235|N -0.5433 2.1163 -0.8596|C 0.097 -0.1371 -0.2874,2-1|C -0.0347 1.3375 0.0466,3-1,5-2,6-1|C 1.5069 -0.6779 -0.1469,0-2,4-1,6-1|C -2.0984 -1.0932 0.3725,1-2,2-1|H -0.2638 -0.3095 -1.3089,6-1|H -0.3782 -1.1599 1.5084,2-1|H 0.7701 1.1293 1.966,3-1|H 0.316 2.7452 1.5454,3-1|H 1.8244 -0.2463 -2.1838,4-1|H 3.1849 -0.9261 -1.3662,4-1|H -2.5524 -1.6456 1.2117,9-1|H -0.5691 3.0743 -0.4935,5-1',
  '3-amino-2-hydrazino-3-imino-propionic acid|C3H8N4O2|23225230|3d|17|16|O -2.3849 0.6653 -0.2878|O -1.6796 -1.4454 0.1473|N 0.1642 1.4024 0.5903|N 1.191 -1.2861 1.1465|N 1.1435 2.2742 0.0301,2-1|N 1.9246 -0.92 -1.0638|C -0.034 0.2877 -0.3358,2-1|C 1.0977 -0.6948 -0.0881,3-1,5-2,6-1|C -1.4223 -0.2833 -0.1386,0-1,1-2,6-1|H 6.0E-4 0.6123 -1.3862,6-1|H -0.7043 1.9325 0.667,2-1|H 0.5301 -1.0796 1.8879,3-1|H 1.9307 -1.947 1.3579,3-1|H 1.215 3.1068 0.6138,4-1|H 2.0597 1.8291 0.0726,4-1|H 2.6286 -1.5966 -0.7492,5-1|H -3.2838 0.2986 -0.1468,0-1',
  '3-amino-2-hydroxy-2-methyl-propionaldehyde|C4H9NO2|20220689|3d|16|15|O -0.1149 -0.0708 -1.4141|O -2.3123 0.5402 -0.0261|N 2.3915 0.4843 -0.0212|C 0.0011 -0.2146 -0.0048,0-1|C 1.0614 0.7689 0.5113,2-1,3-1|C 0.3093 -1.6701 0.3409,3-1|C -1.3361 0.1621 0.614,1-2,3-1|H 0.7907 1.7917 0.2212,4-1|H 1.1066 0.7436 1.6063,4-1|H 1.2001 -2.0266 -0.1873,5-1|H -0.5146 -2.3251 0.0331,5-1|H 0.4581 -1.8061 1.4174,5-1|H -1.3902 0.0795 1.7142,6-1|H 3.0403 1.208 0.2852,2-1|H 2.3679 0.5314 -1.0391,2-1|H -0.742 -0.7409 -1.7361,0-1',
  '3-amino-2-hydroxy-2-methyl-propionic acid|C4H9NO3|23424355|3d|17|16|O -0.4089 1.5799 0.0809|O 1.6087 -1.387 0.0134|O 2.0069 0.7642 -0.5643|N -2.5764 -0.2976 -0.4967|C -0.2261 0.1676 0.2125,0-1|C -1.1642 -0.5536 -0.7712,3-1,4-1|C -0.4733 -0.1802 1.6799,4-1|C 1.2333 -0.0933 -0.1544,1-1,2-2,4-1|H -0.988 -1.6351 -0.7452,5-1|H -0.9546 -0.2185 -1.7941,5-1|H -1.4361 0.2076 2.0299,6-1|H 0.2917 0.276 2.3197,6-1|H -0.4468 -1.2619 1.8481,6-1|H -0.3283 1.8088 -0.8609,0-1|H -2.8277 -0.6888 0.4099,3-1|H -3.1464 -0.7911 -1.1829,3-1|H 2.5483 -1.5298 -0.2298,1-1',
  '3-amino-2-hydroxy-3-keto-propionic acid|C3H5NO4|21014346|3d|13|12|O 0.1018 1.7228 0.6336|O 1.2692 -1.5946 -0.0196|O -1.7397 0.62 -0.9987|O 2.1742 0.4327 -0.5192|N -1.8437 -1.2029 0.3994|C 0.0267 0.3092 0.6163,0-1|C -1.2662 -0.05 -0.0843,2-2,4-1,5-1|C 1.2776 -0.2372 -0.0275,1-1,3-2,5-1|H 0.0045 -0.0208 1.6603,5-1|H 0.1491 2.0343 -0.2867,0-1|H -1.4288 -1.7467 1.1492,4-1|H -2.7133 -1.5527 0.011,4-1|H 2.0694 -1.9679 -0.447,1-1',
  '3-amino-2-hydroxy-butyraldehyde|C4H9NO2|17972487|3d|16|15|O 0.3947 -1.0109 -1.1006|O 2.4239 0.3997 -0.0159|N -2.2231 -0.5675 0.4714|C -1.0366 0.2914 0.4125,2-1|C 0.2173 -0.5811 0.2368,0-1,3-1|C -1.2361 1.3155 -0.7059,3-1|C 1.4599 0.1528 0.7018,1-2,4-1|H -0.9731 0.8294 1.3665,3-1|H 0.1481 -1.4743 0.8708,4-1|H -1.3924 0.8354 -1.6783,5-1|H -0.3633 1.9716 -0.7894,5-1|H -2.1071 1.9493 -0.504,5-1|H -3.0513 0.0018 0.6415,2-1|H -2.1467 -1.2049 1.2631,2-1|H 1.4612 0.4536 1.7639,6-1|H 1.1321 -1.645 -1.1109,0-1',
  '3-amino-2-hydroxy-butyric acid|C4H9NO3|10558608|3d|17|16|O -0.2162 1.7002 0.0903|O 1.6434 -1.3072 0.6214|O 2.0902 0.5319 -0.6395|N -2.4306 -0.0623 0.6165|C -1.1513 -0.5409 0.0833,3-1|C -0.0191 0.3782 0.5734,0-1,4-1|C -1.2563 -0.6067 -1.4416,4-1|C 1.3399 -0.0933 0.0962,1-1,2-2,5-1|H -0.9856 -1.5559 0.4626,4-1|H -3.0E-4 0.425 1.669,5-1|H -0.3363 -1.0037 -1.8828,6-1|H -1.4435 0.3787 -1.8825,6-1|H -2.0734 -1.2698 -1.7483,6-1|H -3.189 -0.6493 0.2712,3-1|H -2.6186 0.8773 0.268,3-1|H 0.4486 2.2696 0.5141,0-1|H 2.5267 -1.6206 0.3319,1-1',
  '3-amino-2-hydroxy-butyronitrile|C4H8N2O|20300656|3d|15|14|O -0.0094 1.4657 0.8097|N -2.2373 0.2455 -0.5503|N 2.5459 -0.5174 -0.1461|C -0.9481 -0.4383 -0.4022,1-1|C 0.1757 0.6132 -0.3167,0-1,3-1|C -1.0272 -1.3495 0.8252,3-1|C 1.5004 -0.0193 -0.2196,2-3,4-1|H -0.7869 -1.0668 -1.2873,3-1|H 0.1473 1.246 -1.2125,4-1|H -1.1938 -0.7787 1.7456,5-1|H -1.8493 -2.0677 0.725,5-1|H -0.1076 -1.9304 0.9496,5-1|H -2.979 -0.443 -0.6721,1-1|H -2.2292 0.8109 -1.3983,1-1|H 0.6688 2.1619 0.7691,0-1',
  '3-amino-2-hydroxy-propionaldehyde|C3H7NO2|20565950|3d|13|12|O -0.0393 -1.3937 0.0737|O -2.2589 0.0986 0.3199|N 2.4316 0.0689 0.0523|C 0.0332 -0.0823 -0.4563,0-1|C 1.1313 0.7004 0.2581,2-1,3-1|C -1.2979 0.6082 -0.2477,1-2,3-1|H 0.2263 -0.1436 -1.5329,3-1|H 0.93 0.7377 1.3352,4-1|H 1.1675 1.7321 -0.1083,4-1|H -1.3698 1.6289 -0.6622,5-1|H 2.4102 -0.8832 0.4153,2-1|H 3.1379 0.5662 0.5929,2-1|H -0.6857 -1.8893 -0.4577,0-1',
  '3-amino-2-hydroxy-propionamide|C3H8N2O2|20158179|3d|15|14|O -0.5234 1.5633 -0.2093|O 1.9221 0.7535 0.4429|N -2.6194 -0.3521 0.0509|N 1.5524 -1.4046 -0.2543|C -0.2674 0.1835 -0.4263,0-1|C -1.2364 -0.6431 0.4198,2-1,4-1|C 1.1721 -0.1005 -0.0237,1-2,3-1,4-1|H -0.3847 -0.0256 -1.4954,4-1|H -1.0567 -1.7163 0.2993,5-1|H -1.1088 -0.4062 1.4825,5-1|H -3.2454 -0.9465 0.5925,2-1|H -2.7703 -0.5943 -0.9276,2-1|H -0.4863 1.7315 0.7479,0-1|H 0.9329 -2.0896 -0.6746,3-1|H 2.4903 -1.7198 -0.0294,3-1',
  '3-amino-2-hydroxy-propionic acid methyl ester|C4H9NO3|11105589|3d|17|16|O 1.301 -1.4983 0.2153|O -1.402 0.8362 0.2896|O -1.2787 -1.3462 -0.4448|N 2.824 0.9078 -0.0513|C 0.6976 -0.2279 0.4224,0-1|C 1.4191 0.8078 -0.4378,3-1,4-1|C -0.7613 -0.3401 0.0229,1-1,2-2,4-1|C -2.7997 0.8607 -0.0164,1-1|H 0.7605 0.012 1.4898,4-1|H 1.3681 0.5228 -1.4953,5-1|H 0.9516 1.7928 -0.3371,5-1|H 3.3027 1.5499 -0.6816,3-1|H 3.2756 0.0015 -0.168,3-1|H 0.8926 -2.1215 0.8404,0-1|H -3.187 1.8498 0.2423,7-1|H -3.3305 0.1097 0.5764,7-1|H -2.9561 0.6911 -1.086,7-1',
  '3-amino-2-hydroxy-propionic acid|C3H7NO3|11267|3d|14|13|O 0.502 1.5638 0.2195|O -1.5002 -1.3937 0.2738|O -1.9486 0.7146 -0.4517|N 2.617 -0.3343 -0.0508|C 0.2614 0.1776 0.4236,0-1|C 1.238 -0.6258 -0.4329,3-1,4-1|C -1.1697 -0.1022 0.0184,1-1,2-2,4-1|H 0.3807 -0.0377 1.4914,4-1|H 1.0581 -1.7013 -0.3323,5-1|H 1.1148 -0.3715 -1.492,5-1|H 2.7527 -0.5627 0.9335,3-1|H 2.7864 0.6681 -0.1296,3-1|H -0.0595 2.0535 0.8445,0-1|H -2.4296 -1.589 0.0283,1-1',
  '3-amino-2-hydroxy-propionitrile|C3H6N2O|20300662|3d|12|11|O 0.2896 -1.5254 0.1864|N 2.4075 0.3929 -0.0477|N -2.4368 0.4486 0.1168|C 1.0248 0.7773 0.2247,1-1|C 0.0528 -0.239 -0.3793,0-1,3-1|C -1.3379 0.1456 -0.1009,2-3,4-1|H 0.8921 0.8314 1.3122,3-1|H 0.8403 1.7769 -0.1844,3-1|H 0.213 -0.3125 -1.4613,4-1|H 2.5918 -0.5257 0.3535,1-1|H 3.0372 1.0424 0.4216,1-1|H -0.285 -2.1609 -0.2742,0-1',
  '3-amino-2-imino-4-keto-but-3-enoic acid|C4H4N2O3|22352998|3d|13|12|O -1.6977 -0.7399 -1.2114|O -1.7876 -0.9072 1.0801|O 1.8798 -1.8571 -0.0010|N 1.8869 1.5067 -0.0075|N -0.9408 1.9417 0.0451|C -0.4365 0.7527 0.0321,4-2|C 1.0165 0.4634 0.0093,3-1,5-1|C -1.3897 -0.4054 0.0493,0-1,1-2,5-1|C 1.4691 -0.7548 0.0039,2-2,6-2|H 2.8857 1.3406 -0.0239,3-1|H 1.5342 2.4557 -0.0039,3-1|H -1.9656 1.9016 0.0629,4-1|H -2.3244 -1.4934 -1.2532,0-1',
  '3-amino-2-keto-butyraldehyde|C4H7NO2|18917467|3d|14|13|O -0.4635 -1.2094 -0.7554|O -2.5772 0.2033 0.0849|N 1.9991 -0.8451 0.5611|C 1.094 0.2891 0.3875,2-1|C 1.6654 1.2467 -0.6489,3-1|C -0.2605 -0.2342 -0.0467,0-2,3-1|C -1.4573 0.5495 0.4175,1-2,5-1|H 0.9921 0.7964 1.3529,3-1|H 1.7805 0.7613 -1.625,4-1|H 0.9982 2.1042 -0.7901,4-1|H 2.6438 1.6298 -0.3393,4-1|H 1.6603 -1.4403 1.3163,2-1|H 2.9164 -0.5104 0.8537,2-1|H -1.2383 1.4242 1.0491,6-1',
  '3-amino-2-keto-butyramide|C4H8N2O2|22639886|3d|16|15|O 0.0773 -1.7244 0.1893|O -2.023 0.024 0.9818|N 2.4228 -0.4177 -0.3107|N -1.6895 0.6598 -1.2309|C 1.2043 0.3907 -0.3102,2-1|C 1.3295 1.4907 0.7356,4-1|C 0.0237 -0.5208 -0.0246,0-2,4-1|C -1.345 0.0977 -0.0303,1-2,3-1,6-1|H 1.0821 0.829 -1.3059,4-1|H 1.4132 1.0753 1.7466,5-1|H 2.2082 2.118 0.5491,5-1|H 0.4503 2.144 0.7241,5-1|H 3.2279 0.1753 -0.5087,2-1|H 2.3801 -1.0992 -1.0677,2-1|H -1.0728 0.651 -2.0369,3-1|H -2.5949 1.0993 -1.3593,3-1',
  '3-amino-2-keto-butyric acid|C4H7NO3|19011254|3d|15|14|O 0.0933 1.5979 -0.3992|O 2.3557 0.5409 -0.1635|O 1.4031 -1.4636 0.4211|N -2.217 0.5771 0.8014|C -1.2309 -0.3552 0.2565,3-1|C -1.781 -1.0366 -0.9901,4-1|C 0.0331 0.4279 -0.047,0-2,4-1|C 1.3436 -0.2886 0.1207,1-1,2-2,6-1|H -1.0186 -1.1031 1.0276,4-1|H -2.0099 -0.3082 -1.7765,5-1|H -1.0468 -1.7381 -1.4011,5-1|H -2.6945 -1.5974 -0.7654,5-1|H -1.8798 0.953 1.687,3-1|H -3.0792 0.0773 1.0155,3-1|H 3.2294 0.101 -0.0888,1-1',
  '3-amino-2-keto-propionaldehyde|C3H5NO2|18918001|3d|11|10|O 0.0092 -1.3059 0.0020|O 2.3502 0.0107 -0.0015|N -2.4211 -0.0524 -0.0041|C -1.2352 0.7917 0.0040,2-1|C -0.0102 -0.0845 8.0E-4,0-2,3-1|C 1.3071 0.6405 -0.0011,1-2,4-1|H -1.2244 1.4332 -0.882,3-1|H -1.2276 1.408 0.9075,3-1|H -2.4559 -0.5862 -0.872,2-1|H -3.2533 0.5361 -0.0025,2-1|H 1.242 1.7398 -0.0022,5-1',
  '3-amino-2-keto-propionic acid methyl ester|C4H7NO3|23598695|3d|15|14|O -1.3377 0.7736 0.3653|O 1.1314 -1.2302 0.8001|O -1.3037 -1.2589 -0.7548|N 2.8785 0.672 -0.1005|C 1.4808 0.8201 -0.4798,3-1|C 0.6917 -0.3177 0.116,1-2,4-1|C -0.7833 -0.3298 -0.1685,0-1,2-2,5-1|C -2.7577 0.8709 0.2223,0-1|H 1.3797 0.7978 -1.5687,4-1|H 1.0979 1.7682 -0.0923,4-1|H 3.4192 1.4372 -0.5019,3-1|H 3.2555 -0.1828 -0.5086,3-1|H -3.0844 1.8021 0.693,7-1|H -3.2479 0.032 0.7259,7-1|H -3.031 0.8981 -0.8369,7-1',
  '3-amino-2-keto-propionitrile|C3H4N2O|15839289|3d|10|9|O 0.3369 1.4621 -9.0E-4|N 2.3872 -0.3323 0.0035|N -2.4629 -0.4209 0.0016|C 1.0343 -0.87 -0.0037,1-1|C 0.0489 0.273 -6.0E-4,0-2,3-1|C -1.3445 -0.112 2.0E-4,2-3,4-1|H 0.8735 -1.4937 0.8811,3-1|H 0.882 -1.4703 -0.9059,3-1|H 3.0554 -1.102 0.0021,1-1|H 2.5482 0.1783 0.8711,1-1',
  '3-amino-2-methoxy-propionic acid|C4H9NO3|23423546|3d|17|16|O 0.477 -1.2485 -0.3142|O -1.447 1.6314 0.5637|O -1.9604 -0.1998 -0.6834|N 2.6268 0.6329 -0.0136|C 0.2653 0.0238 0.2835,0-1|C 1.2523 1.0229 -0.3167,3-1,4-1|C -1.1625 0.4332 -0.0071,1-1,2-2,4-1|C -0.0516 -2.2958 0.4877,0-1|H 0.4001 -0.0381 1.3715,4-1|H 1.1336 1.0637 -1.406,5-1|H 1.0761 2.0306 0.0736,5-1|H 3.2697 1.269 -0.4833,3-1|H 2.8106 -0.2943 -0.3951,3-1|H 0.1115 -3.2403 -0.0391,7-1|H -1.1252 -2.1837 0.6612,7-1|H 0.4773 -2.3454 1.4448,7-1|H -2.3655 1.9183 0.3735,1-1',
  '3-amino-2-methoxy-propionitrile|C4H8N2O|23207045|3d|15|14|O 0.2238 -1.1235 0.4621|N 2.4956 0.5371 -0.0862|N -2.322 1.0465 0.081|C 0.0897 0.0706 -0.3041,0-1|C 1.1563 1.0811 0.1243,1-1,3-1|C -0.3858 -2.228 -0.1893,0-1|C -1.2576 0.6163 -0.0877,2-3,3-1|H 0.2326 -0.1504 -1.3706,3-1|H 1.0475 1.3204 1.1892,4-1|H 1.052 2.0149 -0.4395,4-1|H 2.6052 -0.3192 0.4557,1-1|H 3.1871 1.1941 0.2723,1-1|H -0.2447 -3.1121 0.439,5-1|H 0.0905 -2.4184 -1.1562,5-1|H -1.4609 -2.0732 -0.3211,5-1',
  '3-amino-2-methyl-acrolein|C4H7NO|3781742|3d|13|12|O -2.3405 0.1798 6.0E-4|N 2.4568 0.172 3.0E-4|C 0.0306 -0.0881 -2.0E-4|C -0.0886 -1.5789 -1.0E-4,2-1|C 1.172 0.6159 0,1-1,2-2|C -1.2305 0.6994 -6.0E-4,0-2,2-1|H 0.8834 -2.0802 -3.0E-4,3-1|H -0.6327 -1.9167 0.8881,3-1|H -0.6331 -1.9167 -0.8882,3-1|H 1.1557 1.7015 -1.0E-4,4-1|H -1.1166 1.7968 -0.0018,5-1|H 3.2156 0.8422 -3.0E-4,1-1|H 2.6591 -0.819 0,1-1',
  '3-amino-2-methyl-acrylic acid|C4H7NO2|20724774|3d|14|13|O 1.9899 0.6852 0.4281|O 1.4658 -1.3952 -0.3135|N -2.5976 -0.4225 0.1468|C -0.2624 0.2735 -0.0618|C -0.4711 1.7351 -0.3283,3-1|C -1.2513 -0.614 0.1375,2-1,3-2|C 1.1267 -0.262 -0.0088,0-1,1-2,3-1|H -0.1476 2.3304 0.5317,4-1|H 0.1093 2.0465 -1.2035,4-1|H -1.5164 1.9839 -0.5318,4-1|H -1.0273 -1.659 0.3296,5-1|H -3.2111 -1.2093 0.3185,2-1|H -2.9887 0.4976 -0.0055,2-1|H 2.9115 0.3514 0.4692,0-1',
  '3-amino-2-methyl-isourea|C2H7N3O|20673437|3d|13|12|O 1.2949 -0.4369 0.0027|N -0.6348 -1.5927 -0.0013|N -0.6504 0.8208 -0.0055|N -1.9962 0.7713 0.0042,2-1|C -0.0711 -0.3419 -5.0E-4,0-1,1-1,2-2|C 2.0577 0.7794 3.0E-4,0-1|H 3.1177 0.5119 0.0034,5-1|H 1.8417 1.3637 0.8997,5-1|H 1.8454 1.3578 -0.9038,5-1|H -1.6401 -1.723 -0.0194,1-1|H -0.058 -2.4269 0.0025,1-1|H -2.3302 0.1356 0.7273,3-1|H -2.3648 1.6958 0.219,3-1',
  '3-amino-2-methyl-prop-1-ene-1,1-diol|C4H9NO2|22242563|3d|16|15|O -1.2902 -1.5571 -0.0334|O -2.1282 0.6349 0.2713|N 2.4502 -0.3895 0.5199|C 0.1783 0.3037 -0.1894|C 1.3807 -0.5781 -0.4571,2-1,3-1|C 0.4664 1.7836 -0.1264,3-1|C -1.0571 -0.1975 0.015,0-1,1-1,3-2|H 1.1163 -1.6404 -0.4822,4-1|H 1.7704 -0.3333 -1.4522,4-1|H 1.1009 2.0189 0.7339,5-1|H 0.9822 2.1046 -1.0378,5-1|H -0.44 2.3907 -0.0402,5-1|H 3.2547 -0.9544 0.2496,2-1|H 2.1488 -0.7488 1.4253,2-1|H -2.2375 -1.6911 0.1372,0-1|H -2.9103 0.0687 0.3817,1-1',
  '3-amino-2-methyl-propan-1-ol|C4H11NO|10197625|3d|17|16|O -2.1137 -0.8386 0.1594|N 2.1545 -0.838 0.1341|C -0.0153 0.3656 0.2818|C 1.4523 0.4026 -0.1773,1-1,2-1|C -0.7889 -0.7969 -0.3569,0-1,2-1|C -0.6889 1.7052 -0.041,2-1|H -0.0457 0.2454 1.3732,2-1|H 1.5146 0.5849 -1.2562,3-1|H 1.9741 1.2288 0.3184,3-1|H -0.3322 -1.7669 -0.1424,4-1|H -0.8501 -0.6819 -1.444,4-1|H -0.1409 2.5349 0.4184,5-1|H -0.7248 1.8806 -1.1217,5-1|H -1.714 1.7364 0.3423,5-1|H 1.791 -1.6013 -0.4332,1-1|H 1.9878 -1.0958 1.1058,1-1|H -2.0494 -0.9619 1.1218,0-1',
  '3-amino-2-methyl-propane-1,1,1-triol|C4H11NO3|18979369|3d|19|18|O 1.219 -1.4826 -0.497|O 1.9352 0.7422 -0.653|O 1.1703 -0.1003 1.4086|N -2.8233 -0.3352 -0.1557|C -0.4071 0.2824 -0.3752|C 1.0402 -0.1575 -0.0069,0-1,1-1,2-1,4-1|C -1.4566 -0.6842 0.2243,3-1,4-1|C -0.6776 1.7351 0.0548,4-1|H -0.4987 0.2442 -1.4703,4-1|H -1.2613 -1.7089 -0.1095,6-1|H -1.3927 -0.6804 1.318,6-1|H -0.6561 1.8391 1.1447,7-1|H 0.0654 2.42 -0.3662,7-1|H -1.6574 2.0757 -0.2956,7-1|H -3.4653 -1.0379 0.2084,3-1|H -2.9128 -0.363 -1.1705,3-1|H 2.1258 -1.744 -0.2648,0-1|H 2.8337 0.455 -0.419,1-1|H 2.0784 -0.3782 1.6152,2-1',
  '3-amino-2-methyl-propane-1,1,2-triol|C4H11NO3|20541074|3d|19|18|O 0.3592 0.9672 1.382|O 1.0561 -1.6303 0.3978|O 2.0808 0.1834 -0.6568|N -2.2184 -0.8254 -0.6098|C -0.1872 0.4412 0.1621,0-1|C -1.5057 -0.2723 0.5353,3-1,4-1|C 0.8556 -0.5137 -0.4624,1-1,2-1,4-1|C -0.4404 1.6499 -0.7481,4-1|H -2.1649 0.4304 1.0608,5-1|H -1.3073 -1.0735 1.2571,5-1|H 0.4985 -0.8767 -1.4336,6-1|H 0.4655 2.255 -0.8692,7-1|H -0.7833 1.3504 -1.7432,7-1|H -1.1917 2.3156 -0.3077,7-1|H 1.2181 1.373 1.1733,0-1|H -2.506 -0.0743 -1.2351,3-1|H -3.0782 -1.2692 -0.2891,3-1|H 1.3717 -2.3643 -0.1561,1-1|H 2.5559 -0.2687 -1.3745,2-1',
  '3-amino-2-methyl-propionaldehyde|C4H9NO|19104107|3d|15|14|O -2.2751 0.1402 0.3191|N 2.443 0.1012 0.0782|C 0.0261 -0.086 -0.4494|C 1.1372 0.7358 0.2171,1-1,2-1|C -0.0356 -1.5218 0.0683,2-1|C -1.2957 0.6306 -0.2333,0-2,2-1|H 0.1899 -0.1141 -1.5341,2-1|H 1.1753 1.7393 -0.2232,3-1|H 0.9198 0.8672 1.2838,3-1|H -0.1654 -1.5465 1.156,4-1|H -0.8809 -2.0592 -0.3759,4-1|H 0.8729 -2.079 -0.1814,4-1|H -1.3422 1.6584 -0.6347,5-1|H 3.1581 0.7077 0.4774,1-1|H 2.6711 0.0012 -0.9101,1-1',
  '3-amino-2-methyl-propionamide|C4H10N2O|20361855|3d|17|16|O 1.7508 0.6678 -0.81|N -2.6218 -0.4644 -0.1084|N 1.7754 -1.1926 0.5341|C -0.2676 0.1154 0.4297|C -1.2271 -0.6562 -0.4907,1-1,3-1|C -0.5877 1.6119 0.4678,3-1|C 1.1781 -0.0818 -0.0225,0-2,2-1,3-1|H -0.3616 -0.2704 1.4539,3-1|H -0.9891 -1.726 -0.4633,4-1|H -1.0949 -0.33 -1.529,4-1|H -1.5602 1.8016 0.9333,5-1|H -0.6015 2.0436 -0.5392,5-1|H 0.1663 2.1549 1.0488,5-1|H -2.7632 -0.7935 0.8457,1-1|H -3.2173 -1.0408 -0.7015,1-1|H 1.2876 -1.8098 1.1754,2-1|H 2.7353 -1.4345 0.3113,2-1',
  '3-amino-2-methyl-propionamidine|C4H11N3|17914037|3d|18|17|N -2.6272 0.4778 0.077|N 2.0738 0.5094 0.9374|N 1.4588 -3.0E-4 -1.2787|C -0.2613 -0.2013 0.4133|C -1.2392 0.7688 -0.266,0-1,3-1|C -0.5758 -1.6713 0.1346,3-1|C 1.1709 0.117 -0.0175,1-1,2-2,3-1|H -0.3239 -0.0512 1.4996,3-1|H -1.0004 1.7987 0.0246,4-1|H -1.1372 0.7162 -1.356,4-1|H -0.6373 -1.8701 -0.941,5-1|H 0.2067 -2.3196 0.5447,5-1|H -1.5253 -1.9697 0.5903,5-1|H -3.2336 1.1825 -0.3406,0-1|H -2.7529 0.553 1.0856,0-1|H 1.8181 0.5919 1.9156,1-1|H 3.0332 0.7298 0.6926,1-1|H 2.4455 0.2448 -1.4152,2-1',
  '3-amino-2-methyl-propionic acid|C4H9NO2|64956|3d|16|15|O -2.0865 -0.4572 0.7731|O -1.4306 1.111 -0.7292|N 2.6486 0.2661 0.2866|C 0.2464 -0.3616 0.2537|C 1.2877 0.7598 0.1061,2-1,3-1|C 0.4864 -1.5119 -0.7225,3-1|C -1.152 0.1938 0.0321,0-1,1-2,3-1|H 0.2949 -0.7434 1.2821,3-1|H 1.0875 1.5504 0.8389,4-1|H 1.2144 1.2204 -0.8861,4-1|H -0.3108 -2.2596 -0.6452,5-1|H 1.435 -2.0196 -0.5218,5-1|H 0.4991 -1.1551 -1.7584,5-1|H 2.7449 -0.1385 1.2171,2-1|H 3.3003 1.0484 0.2454,2-1|H -2.9872 -0.0995 0.6214,0-1',
  '3-amino-2-methyl-propionitrile|C4H8N2|78947|3d|14|13|N -2.4113 -0.4421 0.0241|N 2.4392 -0.4729 -0.1265|C -0.0488 0.2389 0.3813|C -1.0159 -0.8054 -0.2001,0-1,2-1|C -0.3073 1.6412 -0.1744,2-1|C 1.3441 -0.1597 0.0955,1-3,2-1|H -0.1802 0.2756 1.4707,2-1|H -0.8236 -1.786 0.2521,3-1|H -0.8529 -0.9153 -1.2792,3-1|H -0.2326 1.6571 -1.2679,4-1|H 0.4265 2.3563 0.2155,4-1|H -1.3002 2.0082 0.1047,4-1|H -2.5884 -0.3669 1.0249,0-1|H -3.0143 -1.1889 -0.3183,0-1',
  '3-amino-2-nitro-acrylic acid methyl ester|C4H6N2O4|23278656|3d|16|15|O 2.0002 -0.7235 -3.0E-4|O 1.3586 1.4863 0.0011|O -1.7415 1.1205 1.1006|O -1.7398 1.1204 -1.1019|N -1.3311 0.7389 -3.0E-4,2-1,3-2|N -2.0049 -1.969 2.0E-4|C -0.2853 -0.236 6.0E-4,4-1|C 1.0965 0.2909 5.0E-4,0-1,1-2,6-1|C -0.7293 -1.4982 0,5-1,6-2|C 3.3766 -0.3302 -4.0E-4,0-1|H -0.0232 -2.3223 0,8-1|H 3.9888 -1.2359 -0.0011,9-1|H 3.6052 0.2479 0.9001,9-1|H 3.6048 0.2488 -0.9003,9-1|H -2.165 -2.9687 -1.0E-4,5-1|H -2.7927 -1.3341 6.0E-4,5-1',
  '3-amino-2-nitro-but-2-enenitrile|C4H5N3O2|281656|3d|14|13|O 0.5684 -1.7539 1.1009|O 0.5682 -1.7533 -1.1016|N -1.681 1.8124 -6.0E-4|N 0.4385 -1.2036 -2.0E-4,0-1,1-2|N 2.1961 1.6932 3.0E-4|C -1.1861 0.532 3.0E-4,2-1|C 0.1121 0.1828 3.0E-4,3-1,5-2|C -2.272 -0.5227 6.0E-4,5-1|C 1.2558 1.013 1.0E-4,4-3,6-1|H -2.9044 -0.399 -0.8866,7-1|H -1.937 -1.5619 0.0036,7-1|H -2.9075 -0.3952 0.885,7-1|H -2.6813 1.9685 -0.0017,2-1|H -1.0449 2.5998 -0.0017,2-1',
  '3-amino-3-(hydroxyamino)propionamide|C3H9N3O2|23308755|3d|17|16|O -2.3134 1.3574 0.4975|O 1.7915 -0.5686 1.0576|N -2.2 0.1134 -0.2418,0-1|N -0.8321 -1.8245 -0.3678|N 2.6042 0.8322 -0.5732|C -0.8882 -0.4384 0.1007,2-1,3-1|C 0.2382 0.3759 -0.5558,5-1|C 1.5999 0.1525 0.0829,1-2,4-1,6-1|H -0.7753 -0.449 1.1915,5-1|H 0.0369 1.4512 -0.4597,6-1|H 0.307 0.1635 -1.6308,6-1|H -2.9272 -0.4417 0.2073,2-1|H -0.939 -1.8444 -1.3812,3-1|H 0.0887 -2.216 -0.1734,3-1|H 2.4243 1.419 -1.3817,4-1|H 3.5674 0.7691 -0.2606,4-1|H -2.5957 1.946 -0.223,0-1',
  '3-amino-3-(methylamino)propionaldehyde|C4H10N2O|22253777|3d|17|16|O 1.9363 -1.0082 -0.3291|N -0.8745 -0.6723 0.5433|N -1.5306 1.537 -0.1802|C -0.5089 0.4914 -0.2778,1-1,2-1|C 0.8201 1.0823 0.2208,3-1|C -1.8296 -1.5514 -0.1227,1-1|C 1.9873 0.1211 0.1457,0-2,4-1|H -0.384 0.1974 -1.3271,3-1|H 1.0934 1.9609 -0.376,4-1|H 0.7379 1.4041 1.2669,4-1|H -1.2511 -0.3549 1.4353,1-1|H -2.4254 1.1707 -0.4997,2-1|H -1.6595 1.7974 0.7966,2-1|H -1.4252 -1.932 -1.0661,5-1|H -2.7832 -1.051 -0.316,5-1|H -2.0311 -2.4154 0.5184,5-1|H 2.9373 0.5148 0.5468,6-1',
  '3-amino-3-chloro-propionaldehyde|C3H6ClNO|18512442|3d|12|11|Cl 0.9645 -1.6161 0.0573|O -2.4103 -0.2167 0.3089|N 2.2009 0.6643 0.2293|C 0.9937 0.1149 -0.3691,0-1,2-1|C -0.2427 0.8289 0.1666,3-1|C -1.5061 0.2248 -0.393,1-2,4-1|H 1.0426 0.1811 -1.4608,3-1|H -0.2907 0.7785 1.2613,4-1|H -0.2308 1.8874 -0.1175,4-1|H 2.2924 1.6477 -0.0219,2-1|H 3.015 0.1912 -0.1603,2-1|H -1.5923 0.2257 -1.4933,5-1',
  '3-amino-3-chloro-propionic acid|C3H6ClNO2|20437925|3d|13|12|Cl -1.3838 1.397 -0.7356|O 2.2601 -0.5684 -0.7095|O 1.4879 0.8936 0.846|N -2.4403 -0.8016 0.1602|C 0.0064 -0.8437 -0.01|C -1.2289 -0.0148 0.3422,0-1,3-1,4-1|C 1.2985 -0.0621 0.1066,1-1,2-2,4-1|H -0.0755 -1.2145 -1.0402,4-1|H 0.0882 -1.712 0.6542,4-1|H -1.174 0.362 1.3681,5-1|H -2.4968 -1.1225 -0.8056,3-1|H -2.3924 -1.6429 0.7337,3-1|H 3.1031 -0.0727 -0.632,1-1',
  '3-amino-3-cyano-2-hydroxy-propionamide|C4H7N3O2|22353022|3d|16|15|O -0.1299 1.1124 1.4179|O -2.1003 -0.5799 0.8397|N 2.0282 1.3733 -0.4491|N -1.9008 -0.2795 -1.4285|N 1.6823 -1.9477 0.3697|C -0.3568 0.8988 0.0279,0-1|C 0.9544 0.3926 -0.6018,2-1,5-1|C -1.5402 -0.0532 -0.119,1-2,3-1,5-1|C 1.363 -0.9167 -0.0569,4-3,6-1|H -0.64 1.8612 -0.4169,5-1|H 0.791 0.2619 -1.6787,6-1|H 1.7342 2.2672 -0.8408,2-1|H 2.8415 1.0806 -0.99,2-1|H -0.9145 1.5621 1.7758,0-1|H -1.4372 0.1747 -2.2085,3-1|H -2.6685 -0.9024 -1.6567,3-1',
  '3-amino-3-cyano-2-hydroxy-propionic acid|C4H6N2O3|22352991|3d|15|14|O 0.1378 -1.0754 -1.4375|O 1.9149 0.2061 1.4086|O 2.0895 0.6384 -0.8118|N -2.0177 -1.3931 0.4097|N -1.6965 1.9502 -0.3188|C 0.3615 -0.8937 -0.0405,0-1|C -0.9526 -0.4084 0.5947,3-1,5-1|C 1.5315 0.0644 0.1144,1-1,2-2,5-1|C -1.3683 0.9115 0.0812,4-3,6-1|H 0.6667 -1.8648 0.3658,5-1|H -0.7854 -0.3034 1.6743,6-1|H -2.8358 -1.1215 0.9543,3-1|H -1.7186 -2.2949 0.7789,3-1|H -0.0916 -0.216 -1.8297,0-1|H 2.6751 0.8192 1.5,1-1',
  '3-amino-3-cyano-2-imino-propionamide|C4H6N4O|22352989|3d|15|14|O -2.6741 -0.4013 -0.1099|N 1.1294 -1.6871 -0.8736|N -0.3279 -0.7418 1.5535|N -1.5796 1.6213 -0.4699|N 2.8162 1.0364 0.3648|C 0.7759 -0.2921 -0.6266,1-1|C -0.3783 -0.2862 0.345,2-2,5-1|C -1.6781 0.303 -0.1114,0-2,3-1,6-1|C 1.9165 0.4478 -0.0718,4-3,5-1|H 0.4657 0.1619 -1.5735,5-1|H 1.8776 -1.7335 -1.5651,1-1|H 0.3356 -2.1725 -1.2912,1-1|H -0.7058 2.1358 -0.424,3-1|H -2.3924 2.1363 -0.7917,3-1|H -1.2318 -0.6252 2.0242,2-1',
  '3-amino-3-cyano-2-imino-propionic acid|C4H5N3O2|22353025|3d|14|13|O 1.5065 1.5777 0.4692|O 2.7103 -0.351 0.1422|N -1.1262 -1.7232 0.815|N 0.3331 -0.6846 -1.5784|N -2.8085 1.0451 -0.3277|C -0.7711 -0.3208 0.6178,2-1|C 0.3829 -0.2782 -0.3526,3-2,5-1|C 1.6829 0.295 0.1258,0-1,1-2,6-1|C -1.91 0.4399 0.0886,4-3,5-1|H -0.4578 0.1018 1.5784,5-1|H -1.8741 -1.7932 1.5049,2-1|H -0.3328 -2.224 1.2147,2-1|H 1.237 -0.549 -2.0438,3-1|H 2.3382 1.9984 0.7752,0-1',
  '3-amino-3-cyano-propionamide|C4H7N3O|23362724|3d|15|14|O 1.5027 -0.8602 -1.0129|N -1.7541 1.7283 -0.172|N 2.7254 0.0841 0.6887|N -2.0892 -1.6114 0.4345|C 0.4427 0.8023 0.4094|C -0.8651 0.5809 -0.3627,1-1,4-1|C 1.5859 -0.0782 -0.0704,0-2,2-1,4-1|C -1.5483 -0.6458 0.0853,3-3,5-1|H 0.7847 1.8379 0.2756,4-1|H 0.2993 0.6412 1.4859,4-1|H -0.6529 0.4994 -1.4353,5-1|H -2.5784 1.6261 -0.7635,1-1|H -1.288 2.5794 -0.4844,1-1|H 2.771 0.7335 1.4675,2-1|H 3.5668 -0.4457 0.4866,2-1',
  '3-amino-3-cyano-propionic acid|C4H6N2O2|21703511|3d|14|13|O 2.4233 -0.0231 0.9241|O 1.6471 -0.5536 -1.1481|N -1.967 1.5604 0.0095|N -1.701 -1.8261 0.3577|C -0.9433 0.588 -0.3755,2-1|C 0.3881 0.9727 0.2847,4-1|C 1.5215 0.0431 -0.0892,0-1,1-2,5-1|C -1.3688 -0.7615 0.0367,3-3,4-1|H -0.8295 0.6108 -1.4658,4-1|H 0.6892 1.9858 -0.0081,5-1|H 0.2753 0.9568 1.3773,5-1|H -2.827 1.3753 -0.5061,2-1|H -1.6704 2.4966 -0.264,2-1|H 3.1775 -0.6107 0.7046,0-1',
  '3-amino-3-hydroximino-propionamide|C3H7N3O2|338693|3d|15|14|O 1.4124 -1.0384 0.8655|O -2.8583 -0.5802 -0.0616|N -1.2285 1.0519 1.0028|N 2.9145 0.1727 -0.387|N -1.6253 -0.4875 -0.7096,1-1|C 0.5733 0.6731 -0.6217|C -0.8354 0.3722 -0.1249,2-1,4-2,5-1|C 1.6474 -0.1639 0.0365,0-2,3-1,5-1|H 0.6036 0.4863 -1.7014,5-1|H 0.7941 1.7335 -0.4539,5-1|H -2.1477 0.907 1.4063,2-1|H -0.6177 1.7129 1.4713,2-1|H 3.0815 0.9024 -1.0724,3-1|H 3.7311 -0.3072 -0.0233,3-1|H -3.3159 -1.243 -0.6059,1-1',
  '3-amino-3-hydroximino-propionic acid|C3H6N2O3|4348187|3d|14|13|O -2.8434 0.0245 -0.4669|O -1.4134 -0.7785 1.1053|O 2.7762 -0.7022 0.0211|N 1.2676 1.324 0.7401|N 1.5168 -0.6611 -0.5844,2-1|C -0.5468 0.5557 -0.7287|C 0.8546 0.3771 -0.1677,3-1,4-2,5-1|C -1.6117 -0.1395 0.0812,0-1,1-2,5-1|H -0.7825 1.6248 -0.7673,5-1|H -0.5693 0.1511 -1.7469,5-1|H 2.1862 1.2708 1.1668,3-1|H 0.673 2.0978 1.0175,3-1|H -3.5395 -0.4272 0.0563,0-1|H 3.1546 -1.5076 -0.3703,2-1',
  '3-amino-3-hydroxy-propionamide|C3H8N2O2|23558618|3d|15|14|O 1.4845 -1.0866 0.7403|O -1.3838 -1.0906 -0.6251|N 2.3734 0.8114 -0.3781|N -2.3996 0.7176 0.3657|C 0.0032 0.724 0.2054|C 1.2276 -0.0793 -0.2337,0-1,2-1,4-1|C -1.3053 0.0036 -0.0744,1-2,3-1,4-1|H -0.0481 1.6748 -0.3413,4-1|H 0.0498 0.9459 1.2789,4-1|H 1.0473 -0.5788 -1.1917,5-1|H 2.1848 1.5006 -1.105,2-1|H 3.1792 0.2747 -0.696,2-1|H 2.3372 -1.491 0.5067,0-1|H -2.3116 1.6213 0.8194,3-1|H -3.3404 0.3567 0.2463,3-1',
  '3-amino-3-hydroxy-propionic acid methyl ester|C4H9NO3|23147199|3d|17|16|O 2.0126 1.1689 0.3717|O -1.9111 -0.734 0.1691|O -0.873 1.2768 -0.2908|N 2.7295 -0.9972 -0.2928|C 0.4279 -0.6283 0.4272|C 1.6354 -0.0338 -0.2918,0-1,3-1,4-1|C -0.8398 0.1019 0.0515,1-1,2-2,4-1|C -3.1815 -0.1542 -0.144,1-1|H 0.2984 -1.6766 0.1294,4-1|H 0.5377 -0.5771 1.5162,4-1|H 1.3855 0.2216 -1.3278,5-1|H 3.5239 -0.6043 -0.7958,3-1|H 2.4527 -1.8334 -0.8058,3-1|H 2.8547 1.4535 -0.0218,0-1|H -3.948 -0.9224 -0.0109,7-1|H -3.1981 0.1819 -1.1852,7-1|H -3.3959 0.677 0.5344,7-1',
  '3-amino-3-hydroxy-propionic acid|C3H7NO3|42608870|3d|14|13|O 1.4937 -1.2142 -0.3983|O -2.3542 0.8336 -0.0592|O -1.3815 -1.1829 0.3338|N 2.3381 0.9096 0.2486|C 1.1964 0.0033 0.2799,0-1,3-1|C 2.0E-4 0.6592 -0.4044,4-1|C -1.2927 -0.0086 -5.0E-4,1-1,2-2,5-1|H 0.9643 -0.2397 1.3226,4-1|H -0.0712 1.71 -0.0963,5-1|H 0.0786 0.611 -1.4961,5-1|H 3.1475 0.4456 0.6585,3-1|H 2.5856 1.1104 -0.7195,3-1|H 2.3278 -1.5464 -0.0255,0-1|H -3.1893 0.3888 0.1999,1-1',
  '3-amino-3-imino-2-methyl-propionamide|C4H9N3O|18334337|3d|17|16|O 1.2505 -1.3774 -0.4203|N -2.131 0.1054 1.1921|N 2.3422 0.25 0.7756|N -1.5704 -0.8739 -0.8755|C 0.0398 0.6523 0.1303|C 0.1107 1.6171 -1.0528,4-1|C -1.2903 -0.0986 0.1288,1-1,3-2,4-1|C 1.2484 -0.2749 0.1218,0-2,2-1,4-1|H 0.0795 1.2487 1.0517,4-1|H 0.1484 1.0777 -2.0059,5-1|H 1.008 2.2425 -0.9943,5-1|H -0.7646 2.275 -1.0748,5-1|H -1.8892 0.7231 1.9596,1-1|H -3.0313 -0.359 1.2439,1-1|H 2.3297 1.1672 1.2101,2-1|H 3.2108 -0.2708 0.8381,2-1|H -2.4951 -1.2904 -0.7216,3-1',
  '3-amino-3-imino-propionamide|C3H7N3O|413165|3d|14|13|O -1.1268 -1.221 0.4817|N 1.8084 -0.5414 -1.0798|N -2.4667 0.5133 -0.2175|N 1.8489 0.3258 1.1068|C -0.0839 0.8223 -0.2837|C 1.2712 0.1833 -0.0478,1-1,3-2,4-1|C -1.2512 -0.0822 0.0403,0-2,2-1,4-1|H -0.1603 1.7227 0.3372,4-1|H -0.156 1.1293 -1.3336,4-1|H 1.3278 -0.6466 -1.967,1-1|H 2.7071 -1.002 -0.9857,1-1|H -3.3364 0.0196 -0.0466,2-1|H -2.542 1.4574 -0.5826,2-1|H 2.7439 -0.1756 1.0914,3-1',
  '3-amino-3-imino-propionic acid methyl ester|C4H8N2O2|12716915|3d|16|15|O 1.9549 0.6572 -0.1049|O 0.7201 -1.269 0.1974|N -2.2827 -0.3248 -1.1481|N -2.2613 0.0565 1.1731|C -0.3771 0.8682 -0.1357|C -1.7193 0.1725 -0.0016,2-1,3-2,4-1|C 0.8003 -0.0626 0.0094,0-1,1-2,4-1|C 3.1651 -0.0981 0.0105,0-1|H -0.3238 1.3497 -1.1182,4-1|H -0.3094 1.6361 0.643,4-1|H -1.8299 -0.2321 -2.0513,2-1|H -3.1738 -0.8091 -1.1277,2-1|H 4.0073 0.5905 -0.0983,7-1|H 3.2203 -0.8486 -0.7838,7-1|H 3.2236 -0.5715 0.9951,7-1|H -3.1516 -0.4441 1.077,3-1',
  '3-amino-3-imino-propionic acid|C3H6N2O2|5050863|3d|13|12|O -2.4411 -0.5475 0.1115|O -1.1384 1.291 -0.1782|N 1.7944 0.2507 1.1949|N 1.8423 -0.0298 -1.1487|C -0.079 -0.8645 0.0454|C 1.2694 -0.1807 0.0055,2-1,3-2,4-1|C -1.2476 0.0807 -0.0304,0-1,1-2,4-1|H -0.1471 -1.5602 -0.7983,4-1|H -0.1543 -1.4333 0.9788,4-1|H 1.306 0.1205 2.0745,2-1|H 2.6921 0.7214 1.2321,2-1|H 2.7378 0.4517 -1.0116,3-1|H -3.1929 0.0815 0.0731,0-1',
  '3-amino-3-keto-2-(methylamino)propionic acid|C4H8N2O3|20978522|3d|17|16|O -2.3859 0.6838 -0.3697|O 1.1903 -1.2534 1.0834|O -1.702 -1.3881 0.2507|N 0.1841 1.4122 0.5528|N 1.874 -1.0156 -1.0956|C -0.0329 0.2762 -0.3392,3-1|C 1.057 -0.7339 -0.0232,1-2,4-1,5-1|C -1.4328 -0.2496 -0.1097,0-1,2-2,5-1|C 1.2482 2.2683 0.0505,3-1|H 0.0086 0.5701 -1.396,5-1|H -0.6673 1.9733 0.5988,3-1|H 2.212 1.7506 0.0187,8-1|H 1.3675 3.1247 0.7221,8-1|H 1.0179 2.6601 -0.9459,8-1|H 1.7557 -0.5803 -2.0047,4-1|H 2.6375 -1.678 -1.0069,4-1|H -3.2903 0.3318 -0.2271,0-1',
  '3-amino-3-keto-2-methoxy-propionic acid|C4H7NO4|19373134|3d|16|15|O -0.4784 1.468 -0.0889|O 1.9634 -1.0778 0.5038|O -1.4367 -0.744 -1.2974|O 2.099 0.8843 -0.6409|N -1.0839 -1.9221 0.6457|C -0.0037 0.2222 0.3872,0-1|C -0.9143 -0.8406 -0.1897,2-2,4-1,5-1|C 1.4541 0.0843 0.0214,1-1,3-2,5-1|C -1.5995 1.9259 0.6588,0-1|H -0.0456 0.2135 1.4847,5-1|H -1.923 2.8801 0.2337,8-1|H -1.3217 2.0936 1.7042,8-1|H -2.4354 1.2228 0.598,8-1|H -0.6341 -1.9859 1.5533,4-1|H -1.6701 -2.7041 0.3729,4-1|H 2.9076 -1.1911 0.2636,1-1',
  '3-amino-3-keto-2-methyl-propionic acid|C4H7NO3|19373131|3d|15|14|O 2.4209 0.1164 0.3258|O -1.8774 0.2876 -0.9789|O 1.0934 -1.4021 -0.7138|N -1.8234 -0.9578 0.9523|C 0.0649 0.4759 0.4544|C 0.2114 1.9144 -0.0408,4-1|C -1.3029 -0.054 0.0523,1-2,3-1,4-1|C 1.2131 -0.3803 -0.0513,0-1,2-2,4-1|H 0.1206 0.4745 1.5508,4-1|H 0.2873 1.9537 -1.1336,5-1|H 1.1131 2.3832 0.3674,5-1|H -0.6473 2.5248 0.2595,5-1|H -1.3291 -1.2364 1.7938,3-1|H -2.7303 -1.385 0.7957,3-1|H 3.1616 -0.4388 0.0011,0-1',
  '3-amino-3-keto-propionic acid methyl ester|C4H7NO3|3595299|3d|15|14|O 1.9403 -0.6362 0.2878|O 0.7713 1.1428 -0.6023|O -2.0139 1.0318 0.6066|N -2.5635 -0.7855 -0.6878|C -0.3968 -0.7416 0.3852|C 0.8099 0.0573 -0.0394,0-1,1-2,4-1|C -1.722 -0.0601 0.1244,2-2,3-1,4-1|C 3.1746 -0.0085 -0.0745,0-1|H -0.3588 -1.708 -0.1293,4-1|H -0.3359 -0.9207 1.4647,4-1|H 3.9931 -0.661 0.2407,7-1|H 3.2749 0.9532 0.4376,7-1|H 3.2283 0.1232 -1.1594,7-1|H -3.483 -0.4317 -0.9306,3-1|H -2.3094 -1.6879 -1.0763,3-1',
  '3-amino-3-keto-propionic acid|C3H5NO3|75367|3d|12|11|O -2.4206 -0.616 -0.2031|O 1.5611 1.0601 -0.5662|O -1.2062 1.1207 0.6191|N 2.1047 -0.8157 0.6493|C -0.0516 -0.73 -0.4127|C 1.2718 -0.055 -0.1413,1-2,3-1,4-1|C -1.2592 0.0359 0.0549,0-1,2-2,4-1|H -0.0817 -1.7189 0.0576,4-1|H -0.1274 -0.8635 -1.4977,4-1|H 3.0236 -0.4748 0.9119,3-1|H 1.8478 -1.7335 0.998,3-1|H -3.201 -0.1121 0.1118,0-1',
  '3-amino-3-methoxy-propan-1-ol|C4H11NO2|22147005|3d|18|17|O -1.1401 0.6954 0.4374|O 3.0212 0.2459 0.1161|N -1.4115 -1.6597 0.0412|C 0.8048 -0.6675 0.0904|C -0.6654 -0.445 -0.2862,0-1,2-1,3-1|C 1.6777 0.5386 -0.2445,1-1,3-1|C -2.2867 1.2924 -0.1544,0-1|H 1.2063 -1.5533 -0.4189,3-1|H 0.8965 -0.8655 1.1671,3-1|H -0.7282 -0.2548 -1.365,4-1|H 1.6447 0.7562 -1.3167,5-1|H 1.3605 1.4271 0.3099,5-1|H -1.0299 -2.448 -0.4804,2-1|H -2.3776 -1.5583 -0.2655,2-1|H -2.5725 2.1569 0.4509,6-1|H -3.1265 0.5922 -0.1749,6-1|H -2.0584 1.6389 -1.1669,6-1|H 3.5541 1.0268 -0.1113,1-1',
  '3-amino-3-methylimino-propionamide|C4H9N3O|15710601|3d|17|16|O 1.3901 -0.7517 1.1298|N -1.5395 -0.6251 -0.5378|N -1.1895 1.4084 0.6996|N 2.8813 -0.0259 -0.4643|C 0.5549 0.5007 -0.7631|C -0.8431 0.4011 -0.1715,1-2,2-1,4-1|C 1.6226 -0.1595 0.0799,0-2,3-1,4-1|C -2.8767 -0.748 0.0275,1-1|H 0.5562 0.0309 -1.7542,4-1|H 0.8143 1.5578 -0.8951,4-1|H -0.5477 2.1621 0.9226,2-1|H -2.0945 1.4343 1.156,2-1|H -2.8438 -0.8481 1.1175,7-1|H -3.3492 -1.6516 -0.3703,7-1|H -3.5095 0.1016 -0.2495,7-1|H 3.0462 0.4678 -1.3358,3-1|H 3.6937 -0.4225 -0.0038,3-1',
  '3-amino-4,4-dihydroxy-but-3-en-2-one|C4H7NO3|45085125|3d|15|14|O 2.4574 0.3204 0.0718|O 1.1073 -1.6068 0.3436|O -1.5382 -1.0305 -0.8876|N 0.1317 1.8585 -0.3421|C 0.1126 0.5115 -0.1187,3-1|C -1.2378 -0.1426 -0.0907,2-2,4-1|C -2.2327 0.3437 0.9335,5-1|C 1.1997 -0.2542 0.0902,0-1,1-1,4-2|H -2.9847 0.9654 0.4413,6-1|H -1.7362 0.9269 1.7141,6-1|H -2.7096 -0.5184 1.4079,6-1|H 1.0153 2.3523 -0.365,3-1|H -0.7346 2.3597 -0.4932,3-1|H 3.0796 -0.4058 0.252,0-1|H 0.1781 -1.8862 0.343,1-1',
  '3-amino-4,4-dihydroxy-butyric acid|C4H9NO4|22957050|3d|18|17|O -1.3902 -0.744 -1.4198|O -2.4987 -0.9373 0.6278|O 2.7796 -0.1665 -0.8302|O 1.8751 -0.7194 1.1749|N -1.5124 1.7457 0.0954|C -0.6035 0.6411 0.4245,4-1|C 0.7683 0.9497 -0.2035,5-1|C -1.2485 -0.6954 -0.0054,0-1,1-1,5-1|C 1.8303 -0.074 0.1362,2-1,3-2,6-1|H -0.5019 0.6243 1.5173,5-1|H 1.1408 1.9224 0.1401,6-1|H 0.6711 0.9957 -1.2954,6-1|H -0.5754 -1.5092 0.2888,7-1|H -1.143 2.6183 0.471,4-1|H -2.4118 1.5943 0.5506,4-1|H -1.3368 -1.6787 -1.6822,0-1|H -2.6178 -1.9012 0.6712,1-1|H 3.4784 -0.8138 -0.5956,2-1',
  '3-amino-4-(hydroxyamino)-4-keto-butyric acid|C4H8N2O4|5155599|3d|18|17|O 1.224 -0.1808 1.4424|O -2.706 0.7182 0.9085|O -1.5728 1.2611 -0.9825|O 2.6209 1.6261 0.0083|N 0.6202 -2.4292 -0.3204|N 1.7443 0.7277 -0.6147,3-1|C 0.1343 -1.065 -0.5348,4-1|C -1.3043 -0.9613 -0.016,6-1|C 1.0892 -0.1449 0.221,0-2,5-1,6-1|C -1.8498 0.4481 -0.1119,1-1,2-2,7-1|H 0.1546 -0.8406 -1.6076,6-1|H -1.9752 -1.6194 -0.5799,7-1|H -1.3391 -1.266 1.0384,7-1|H 1.5387 -2.5357 -0.7502,4-1|H 0.0069 -3.0894 -0.7972,4-1|H 1.7135 0.7361 -1.6279,5-1|H -3.0631 1.6303 0.8539,1-1|H 3.3358 1.6565 -0.6497,3-1',
  '3-amino-4-aminooxy-4-keto-butyric acid|C4H8N2O4|18615691|3d|18|17|O 1.1299 1.0715 0.6479|O -2.1517 1.1263 -1.0758|O 2.0843 -0.3383 -0.9216|O -2.3647 0.3875 1.0618|N 0.7217 -2.4071 0.2919|N 2.1676 2.0008 0.231,0-1|C 0.1614 -1.0577 0.3932,4-1|C -1.0709 -0.9255 -0.5003,6-1|C 1.253 -0.0976 -0.0543,0-1,2-2,6-1|C -1.9307 0.2401 -0.0738,1-1,3-2,7-1|H -0.074 -0.8721 1.4474,6-1|H -0.7855 -0.8041 -1.5525,7-1|H -1.7106 -1.8148 -0.4415,7-1|H 0.0226 -3.0896 0.5832,4-1|H 1.4997 -2.5041 0.9437,4-1|H -2.7004 1.8839 -0.7804,1-1|H 1.6023 2.8082 -0.0272,5-1|H 2.594 2.2201 1.13,5-1',
  '3-amino-4-hydrazino-4-keto-butyric acid|C4H9N3O3|18780182|3d|19|18|O -1.0425 0.2603 -1.4773|O 3.2514 0.4905 -0.4273|O 1.5702 1.2603 0.8938|N -0.6402 -2.2743 0.3493|N -2.107 0.4087 0.582|N -3.1176 1.2116 0.0941,4-1|C -0.0938 -0.9189 0.4088,3-1|C 1.2736 -0.835 -0.2718,6-1|C -1.1114 -0.0181 -0.2811,0-2,4-1,6-1|C 2.0173 0.415 0.1295,1-1,2-2,7-1|H -0.0071 -0.6324 1.4641,6-1|H 1.1918 -0.8595 -1.364,7-1|H 1.8955 -1.681 0.0468,7-1|H -1.5043 -2.3193 0.8887,3-1|H 0.0061 -2.9233 0.7965,3-1|H -2.1348 0.1452 1.5619,4-1|H -3.122 2.0586 0.6609,5-1|H -3.9962 0.7352 0.2936,5-1|H 3.7296 1.3007 -0.1494,1-1',
  '3-amino-4-hydroxy-butan-2-one|C4H9NO2|13519383|3d|16|15|O -1.8691 1.1223 0.4495|O 0.7772 1.0075 -1.0873|N 0.036 -1.9465 -0.2797|C -0.2572 -0.6562 0.3336,2-1|C -1.6261 -0.1581 -0.1234,0-1,3-1|C 0.8604 0.2897 -0.0904,1-2,3-1|C 2.0788 0.3413 0.7977,5-1|H -0.2452 -0.7346 1.4265,3-1|H -2.4259 -0.8366 0.1921,4-1|H -1.6813 -0.049 -1.2121,4-1|H 0.9563 -2.2745 0.0089,2-1|H 0.0598 -1.8591 -1.2948,2-1|H 2.8206 1.0183 0.3648,6-1|H 1.795 0.7122 1.7856,6-1|H 2.5215 -0.654 0.8809,6-1|H -1.8528 1.0184 1.4162,0-1',
  '3-amino-4-hydroxy-butyramide|C4H10N2O2|422289|3d|18|17|O -2.5759 1.2118 -0.1523|O 1.654 0.9532 0.9618|N -1.8072 -1.5211 0.1927|N 2.6465 -0.0689 -0.8411|C -0.8366 -0.4294 0.3258,2-1|C 0.5546 -0.9623 -0.0466,4-1|C -1.2925 0.7461 -0.5489,0-1,4-1|C 1.657 0.0707 0.1086,1-2,3-1,5-1|H -0.8405 -0.1128 1.3757,4-1|H 0.8204 -1.8091 0.5992,5-1|H 0.5438 -1.3341 -1.0794,5-1|H -1.3506 0.456 -1.6039,6-1|H -0.5987 1.5893 -0.4766,6-1|H -1.841 -1.8369 -0.7762,2-1|H -2.7413 -1.1738 0.4074,2-1|H -2.516 1.4722 0.7826,0-1|H 2.6347 -0.8034 -1.5414,3-1|H 3.4396 0.5637 -0.8615,3-1',
  '3-amino-4-hydroxy-butyric acid|C4H9NO3|193314|3d|17|16|O 2.5941 -1.1909 -0.1673|O -2.6636 0.1251 -0.7936|O -1.6699 -0.9955 0.9109|N 1.8152 1.5111 0.2086|C 0.8357 0.4286 0.3423,3-1|C -0.5594 0.9485 -0.0483,4-1|C 1.3008 -0.7371 -0.541,0-1,4-1|C -1.653 -0.0899 0.0885,1-1,2-2,5-1|H 0.8332 0.1072 1.3904,4-1|H -0.8403 1.8025 0.5794,5-1|H -0.5407 1.2899 -1.0914,5-1|H 0.6187 -1.5895 -0.4644,6-1|H 1.341 -0.4434 -1.596,6-1|H 1.8506 1.8284 -0.7597,3-1|H 2.7469 1.1576 0.4237,3-1|H 2.5535 -1.4491 0.7692,0-1|H -3.3828 -0.5344 -0.6931,1-1',
  '3-amino-4-keto-butyramide|C4H8N2O2|22284063|3d|16|15|O -1.6715 0.9096 0.9364|O 2.5383 0.9706 -0.5681|N 1.7923 -1.4689 0.317|N -2.7601 -0.2016 -0.7548|C 0.8008 -0.4045 0.458,2-1|C -0.4523 -0.7569 -0.3473,4-1|C -1.6649 0.0761 0.0356,0-2,3-1,5-1|C 1.4175 0.8757 -0.0768,1-2,4-1|H 0.5737 -0.2565 1.5189,4-1|H -0.7305 -1.8051 -0.1739,5-1|H -0.2729 -0.6336 -1.4232,5-1|H 1.4089 -2.3436 0.6731,2-1|H 2.6036 -1.2594 0.8978,2-1|H 0.7842 1.775 0.0166,7-1|H -2.733 -0.8939 -1.4966,3-1|H -3.6405 0.283 -0.6151,3-1',
  '3-amino-4-keto-butyric acid|C4H7NO3|4473086|3d|15|14|O -2.4953 0.0833 0.9718|O -1.7649 0.5695 -1.1222|O 2.2726 1.2533 0.4695|N 1.9625 -1.3907 -0.0649|C 0.8504 -0.5148 -0.4241,3-1|C -0.442 -0.9024 0.3006,4-1|C 1.2275 0.9109 -0.0748,2-2,4-1|C -1.6108 -0.0091 -0.0558,0-1,1-2,5-1|H 0.7011 -0.5519 -1.5093,4-1|H -0.2832 -0.8366 1.3849,5-1|H -0.7277 -1.9327 0.0597,5-1|H 2.7783 -1.158 -0.6301,3-1|H 1.7244 -2.3551 -0.293,3-1|H 0.4999 1.6839 -0.3746,6-1|H -3.2554 0.662 0.7487,0-1',
  '3-amino-N\'-hydroxy-2-methyl-propionamidine|C4H11N3O|23423625|3d|19|18|O -2.6665 -0.8053 -0.3034|N 2.9453 -0.5524 0.3168|N -1.4578 1.0259 1.1249|N -1.2946 -0.6851 -0.5435,0-1|C 0.7195 0.515 0.0752|C 1.5066 -0.7472 0.4585,1-1,4-1|C 1.0335 1.003 -1.3397,4-1|C -0.7861 0.246 0.2112,2-1,3-2,4-1|H 0.9891 1.3197 0.7722,4-1|H 1.2771 -1.0266 1.4936,5-1|H 1.2097 -1.5934 -0.1716,5-1|H 0.8916 0.2071 -2.0792,6-1|H 2.065 1.3608 -1.419,6-1|H 0.3732 1.8319 -1.6183,6-1|H 3.4331 -1.3863 0.6412,1-1|H 3.2485 0.2101 0.9213,1-1|H -0.9891 1.7358 1.6776,2-1|H -2.4546 0.9108 1.2727,2-1|H -2.9104 -1.5177 -0.9183,0-1',
  '3-amino-N\'-hydroxy-butyramidine|C4H11N3O|23423630|3d|19|18|O -2.7064 -0.8164 0.2958|N 2.8639 -0.2797 -0.5495|N -1.4836 1.4975 0.0888|N -1.4098 -0.8798 -0.223,0-1|C 1.5231 -0.3792 0.0325,1-1|C 0.5268 0.4092 -0.829,4-1|C 1.5804 0.1358 1.4702,4-1|C -0.8944 0.3126 -0.2858,2-1,3-2,5-1|H 1.2367 -1.4374 0.0547,4-1|H 0.5136 0.0097 -1.8513,5-1|H 0.8253 1.4625 -0.8979,5-1|H 1.8422 1.1994 1.5051,6-1|H 0.6179 0.0084 1.9764,6-1|H 2.3265 -0.4142 2.0552,6-1|H 2.8571 -0.6666 -1.4925,1-1|H 3.5157 -0.8486 -0.0106,1-1|H -1.0031 2.3875 0.011,2-1|H -2.4264 1.5139 0.4626,2-1|H -2.9654 -1.7534 0.2887,0-1',
  '3-amino-N\'-hydroxy-propionamidine|C3H9N3O|15797079|3d|16|15|O -0.8225 1.7942 -0.0598|N 2.8118 0.0508 -0.0342|N -1.3677 -1.7151 0.0793|N -1.6016 0.6686 0.224,0-1|C 0.4548 -0.2263 -0.6355|C 1.4716 -0.1575 0.499,1-1,4-1|C -0.9464 -0.4146 -0.0727,2-1,3-2,4-1|H 0.6812 -1.1023 -1.2598,4-1|H 0.5311 0.6257 -1.3196,4-1|H 1.4509 -1.0839 1.0845,5-1|H 1.2325 0.6606 1.1866,5-1|H 3.062 -0.7239 -0.6474,1-1|H 3.4856 0.0391 0.7302,1-1|H -0.7794 -2.5039 -0.1675,2-1|H -2.2866 -1.9239 0.4547,2-1|H -1.4182 2.5154 0.2044,0-1',
  '3-amino-N-[(hydroxyamino)methylene]propionamide|C4H9N3O2|6799957|3d|18|17|O -0.4526 1.9789 -0.2255|O 3.0334 -1.5047 0.0678|N -3.6223 -1.1863 -0.0659|N 0.6828 -0.0080 0.2361|N 3.0374 -0.1487 -0.1718,1-1|C -1.688 0.131 0.6468|C -2.3908 -0.5525 -0.5191,2-1,5-1|C -0.4211 0.8162 0.1751,0-2,3-1,5-1|C 1.8212 0.4743 -0.1435,3-2,4-1|H -1.4373 -0.588 1.4361,5-1|H -2.3322 0.8924 1.1035,5-1|H -1.7367 -1.3107 -0.9636,6-1|H -2.6206 0.1763 -1.3047,6-1|H -4.1063 -1.5944 -0.8645,2-1|H -4.2501 -0.4816 0.3189,2-1|H 1.9188 1.5161 -0.4956,8-1|H 3.882 0.2601 -0.5559,4-1|H 3.8782 -1.6271 0.533,1-1',
  '3-amino-N-carbamoyl-3-hydroximino-propionamide|C4H8N4O3|352675|3d|19|18|O 0.2138 1.1748 -0.3799|O 3.0296 1.2465 -0.2052|O -3.934 0.6342 0.6049|N 1.6391 -0.5975 0.1426|N -2.6118 -0.4345 -1.3977|N -2.6813 0.1109 0.9381,2-1|N 3.9238 -0.7967 0.3474|C -0.7335 -0.9969 0.0816|C 0.3972 -0.0030 -0.0848,0-2,3-1,7-1|C -2.1144 -0.3961 -0.1162,4-1,5-2,7-1|C 2.8715 0.0584 0.0692,1-2,3-1,6-1|H -0.5895 -1.8137 -0.6354,7-1|H -0.6769 -1.4233 1.0905,7-1|H 1.6596 -1.5855 0.3811,3-1|H -2.0881 -0.8418 -2.1653,4-1|H -3.5236 -0.0468 -1.6146,4-1|H 3.7724 -1.7743 0.5718,6-1|H 4.8838 -0.4688 0.3346,6-1|H -4.2389 0.9725 1.4637,2-1',
  '3-amino-N-methyl-propionamide|C4H10N2O|14889074|3d|17|16|O -0.6623 -1.3867 0.0014|N -1.6475 0.7145 -2.0E-4|N 3.1951 0.3793 0.0059|C 0.7543 0.5775 -0.0042|C 1.9467 -0.3731 -0.0045,2-1,3-1|C -0.5721 -0.162 -3.0E-4,0-2,1-1,3-1|C -3.0142 0.2505 0.0021,1-1|H 0.782 1.2215 -0.8921,3-1|H 0.7861 1.2238 0.8818,3-1|H 1.9174 -1.0201 -0.8886,4-1|H 1.9125 -1.0235 0.8765,4-1|H -1.4798 1.7159 0.0324,1-1|H 3.2507 0.9642 -0.827,2-1|H 3.9804 -0.268 -0.0468,2-1|H -3.1077 -0.6619 -0.5925,6-1|H -3.6491 1.0358 -0.4144,6-1|H -3.3081 0.0462 1.0347,6-1',
  '3-aminoazopropiolonitrile|C3H2N4|22956661|3d|9|8|N -3.376 -0.2653 3.0E-4|N -2.0558 -0.4926 -3.0E-4,0-1|N -1.4482 0.5926 -3.0E-4,1-2|N 3.5487 -0.2769 -1.0E-4|C -0.1286 0.3625 2.0E-4,2-1|C 1.0539 0.1575 1.0E-4,4-3|C 2.4059 -0.0778 1.0E-4,3-3,5-1|H -3.7048 0.6922 3.0E-4,0-1|H -4.0044 -1.0591 1.0E-4,0-1',
  '3-aminobut-1-yn-1-ol|C4H7NO|14402096|3d|13|12|O 2.8229 -0.0193 0.1506|N -1.7197 1.2223 0.2242|C -1.1417 0.0236 -0.3808,1-1|C -1.7843 -1.2272 0.2128,2-1|C 0.3162 0.0062 -0.1824,2-1|C 1.5066 -0.0055 -0.0244,0-1,4-3|H -1.355 0.0439 -1.456,2-1|H -1.6105 -1.2975 1.2933,3-1|H -2.8669 -1.2325 0.0431,3-1|H -1.371 -2.133 -0.2457,3-1|H -2.7304 1.2205 0.0912,1-1|H -1.3727 2.0515 -0.257,1-1|H 3.0794 -0.7448 0.7447,0-1',
  '3-aminobut-2-enamide|C4H8N2O|85916|3d|15|14|O -1.3529 -1.2137 8.0E-4|N 2.4401 0.7888 5.0E-4|N -2.3618 0.851 -2.0E-4|C 1.2266 0.1583 -2.0E-4,1-1|C 0.019 0.754 0,3-2|C 1.3013 -1.3477 -6.0E-4,3-1|C -1.2723 0.0092 -3.0E-4,0-2,2-1,4-1|H -0.0353 1.8398 4.0E-4,4-1|H 0.8484 -1.7733 0.9011,5-1|H 2.3426 -1.6932 -0.0016,5-1|H 0.8471 -1.773 -0.9018,5-1|H 3.2985 0.2528 0.0012,1-1|H 2.4776 1.8007 0.0014,1-1|H -3.305 0.4768 1.0E-4,2-1|H -2.2791 1.8629 -5.0E-4,2-1',
  '3-aminobut-2-enenitrile|C4H6N2|70699|3d|12|11|N -2.262 -0.5319 -1.0E-4|N 2.5207 0.1897 -1.0E-4|C -0.98 -0.0512 0,0-1|C -0.8637 1.4512 1.0E-4,2-1|C 0.1364 -0.8034 1.0E-4,2-2|C 1.4486 -0.2543 1.0E-4,1-3,4-1|H -1.3641 1.8609 0.8852,3-1|H 0.155 1.8456 0.0010,3-1|H -1.3624 1.8607 -0.8861,3-1|H 0.0529 -1.8864 1.0E-4,4-1|H -2.4248 -1.5311 -7.0E-4,0-1|H -3.0435 0.1115 -0.0011,0-1',
  '3-aminobut-3-en-1-ol|C4H9NO|22600652|3d|15|14|O -1.8574 -0.5144 -0.7737|N 1.204 1.2123 -0.5006|C -0.3029 -0.0093 0.9987|C -1.5901 0.3958 0.2852,0-1,2-1|C 0.9056 0.0126 0.0854,1-1,2-1|C 1.6408 -1.097 -0.095,4-2|H -0.4376 -1.0134 1.4209,2-1|H -0.1263 0.6697 1.8418,2-1|H -1.5311 1.4082 -0.1268,3-1|H -2.4294 0.3603 0.9876,3-1|H 2.0115 1.2903 -1.1064,1-1|H 0.6569 2.0349 -0.2809,1-1|H 2.5156 -1.0915 -0.7375,5-1|H 1.3876 -2.0332 0.3911,5-1|H -2.6887 -0.2306 -1.1906,0-1',
  '3-aminobut-3-en-2-one|C4H7NO|15240690|3d|13|12|O -1.1799 1.2781 2.0E-4|N 1.5269 1.0503 -2.0E-4|C -0.724 0.1328 -1.0E-4,0-2|C 0.7638 -0.0828 0,1-1,2-1|C -1.6563 -1.0538 -1.0E-4,2-1|C 1.2696 -1.3247 2.0E-4,3-2|H -1.5061 -1.6539 0.901,4-1|H -1.5056 -1.6542 -0.901,4-1|H -2.6915 -0.6979 -5.0E-4,4-1|H 2.537 0.9804 4.0E-4,1-1|H 1.0811 1.9592 5.0E-4,1-1|H 2.345 -1.4789 2.0E-4,5-1|H 0.6602 -2.2202 3.0E-4,5-1',
  '3-aminobut-3-enal|C4H7NO|1713861|3d|13|12|O -1.744 -0.0512 -0.8927|N 1.3449 1.2016 -0.332|C -0.2863 0.0264 1.0591|C 0.8851 -0.0080 0.1128,1-1,2-1|C -1.6106 0.0138 0.3248,0-2,2-1|C 1.4109 -1.1825 -0.2721,3-2|H -0.276 -0.8409 1.7297,2-1|H -0.2531 0.921 1.691,2-1|H -2.4993 0.0624 0.9781,4-1|H 2.1227 1.24 -0.979,1-1|H 0.8974 2.0561 -0.0254,1-1|H 2.2486 -1.2244 -0.9608,5-1|H 1.0154 -2.1256 0.0907,5-1',
  '3-aminobut-3-enamide|C4H8N2O|21039774|3d|15|14|O 1.326 -1.1111 -0.7645|N -1.293 1.2189 -0.7226|N 2.187 0.7699 0.2363|C 0.0074 -0.0168 0.9391|C -1.2328 0.1215 0.0925,1-1,3-1|C 1.2213 -0.1925 0.0453,0-2,2-1,3-1|C -2.2159 -0.79 0.174,4-2|H 0.1138 0.8651 1.5814,3-1|H -0.0387 -0.8885 1.6027,3-1|H -2.106 1.3711 -1.3065,1-1|H -0.5341 1.8887 -0.7254,1-1|H -3.1173 -0.6978 -0.4235,6-1|H -2.1432 -1.6466 0.8357,6-1|H 2.0861 1.5222 0.9099,2-1|H 3.0465 0.7575 -0.3028,2-1',
  '3-aminobut-3-enamidine|C4H9N3|22090094|3d|16|15|N -1.7226 1.197 -0.2818|N 1.7931 -1.1764 -0.2866|N 1.6963 1.1816 -0.2811|C 0.0030 -0.0136 0.9637|C -1.2309 -0.0231 0.095,0-1,3-1|C 1.2393 0.022 0.0819,1-1,2-2,3-1|C -1.7782 -1.1874 -0.2912,4-2|H 0.0429 -0.9038 1.6033,3-1|H 0.0036 0.8549 1.6333,3-1|H -2.5414 1.2512 -0.8748,0-1|H -1.258 2.044 0.0205,0-1|H -2.6593 -1.2112 -0.9245,6-1|H -1.3589 -2.1399 0.0155,6-1|H 1.4005 -2.0625 0.0135,1-1|H 2.6163 -1.2142 -0.8779,1-1|H 2.5233 1.0395 -0.8712,2-1',
  '3-aminobut-3-enenitrile|C4H6N2|1550842|3d|12|11|N 1.1048 -1.3755 0.093|N -2.4184 -0.1623 -0.4466|C -0.1959 0.5999 0.735|C 1.0087 -0.0103 0.0579,0-1,2-1|C 1.9371 0.7758 -0.5124,3-2|C -1.4363 0.1725 0.073,1-3,2-1|H -0.2115 0.2945 1.7884,2-1|H -0.1428 1.6953 0.731,2-1|H 1.9001 -1.8371 -0.3308,0-1|H 0.3973 -1.9208 0.5693,0-1|H 2.8141 0.3515 -0.991,4-1|H 1.8432 1.8566 -0.516,4-1',
  '3-aminobut-3-enoic acid|C4H7NO2|151213|3d|14|13|O -2.444 0.3789 0.3299|O -1.0599 -0.9424 -0.894|N 1.7878 -0.9114 0.7794|C -0.0912 0.6488 0.6487|C 1.2258 0.1472 0.1195,2-1,3-1|C -1.2214 -0.0699 -0.05,0-1,1-2,3-1|C 1.8028 0.7489 -0.9336,4-2|H -0.1708 0.4792 1.728,3-1|H -0.1997 1.7237 0.4628,3-1|H 2.6775 -1.2842 0.4719,2-1|H 1.3097 -1.3266 1.5691,2-1|H 2.7568 0.4073 -1.3223,6-1|H 1.335 1.5921 -1.4309,6-1|H -3.1674 -0.0848 -0.1433,0-1',
  '3-aminobutan-1-ol|C4H11NO|12202791|3d|17|16|O -2.7107 -0.2324 0.1794|N 1.3176 1.3348 0.2179|C 1.0435 0.0094 -0.3373,1-1|C -0.3172 -0.5233 0.1346,2-1|C -1.4971 0.3527 -0.2773,0-1,3-1|C 2.1638 -0.9412 0.0827,2-1|H 1.041 0.0827 -1.4315,2-1|H -0.3221 -0.6386 1.227,3-1|H -0.4756 -1.5345 -0.2629,3-1|H -1.5531 0.4415 -1.3665,4-1|H -1.4336 1.3582 0.1484,4-1|H 2.0005 -1.9396 -0.3375,5-1|H 3.1367 -0.5872 -0.2766,5-1|H 2.221 -1.0402 1.1726,5-1|H 0.6552 2.012 -0.1565,1-1|H 2.2396 1.6491 -0.0829,1-1|H -2.6605 -0.2921 1.1487,0-1',
  '3-aminobutan-2-ol|C4H11NO|226831|3d|17|16|O 1.6234 -0.8283 0.4861|N -1.6769 0.8616 0.4275|C -0.7293 -0.2517 0.3768,1-1|C 0.7202 0.2732 0.3834,0-1,2-1|C -1.0552 -1.1369 -0.8272,2-1|C 1.1178 1.0821 -0.8466,3-1|H -0.8766 -0.8628 1.2759,2-1|H 0.8802 0.8954 1.2728,3-1|H -2.0665 -1.5504 -0.7384,4-1|H -1.009 -0.5837 -1.7712,4-1|H -0.3608 -1.9807 -0.8936,4-1|H 2.1556 1.4214 -0.7492,5-1|H 1.0841 0.474 -1.7565,5-1|H 0.4864 1.964 -0.983,5-1|H -1.6245 1.4099 -0.4295,1-1|H -1.4285 1.4934 1.1875,1-1|H 1.401 -1.3156 1.2975,0-1',
  '3-aminobutan-2-one oxime|C4H10N2O|20451905|3d|17|16|O 2.5389 0.1942 0.0289|N -1.744 -0.0119 -1.2402|N 1.2929 0.8221 -0.0243,0-1|C -1.0975 0.4928 -0.0337,1-1|C 0.3263 -0.0461 -0.0097,2-2,3-1|C -1.8676 0.0915 1.217,3-1|C 0.551 -1.5427 0.062,4-1|H -1.0595 1.5874 -0.0862,3-1|H -1.9938 -0.9938 1.2946,5-1|H -1.339 0.4233 2.1174,5-1|H -2.8646 0.5453 1.2238,5-1|H 1.2491 -1.8531 -0.7205,6-1|H -0.3823 -2.0928 -0.0778,6-1|H 0.964 -1.7972 1.0421,6-1|H -1.2723 0.36 -2.0638,1-1|H -2.7033 0.33 -1.2837,1-1|H 3.1426 0.956 0.0109,0-1',
  '3-aminobutan-2-one|C4H9NO|4472117|3d|15|14|O 0.9733 -1.0936 -0.7151|N -1.4475 -0.997 0.5121|C -0.7023 0.2506 0.391,1-1|C -1.3602 1.1567 -0.6423,2-1|C 0.7183 -0.1165 -0.0109,0-2,2-1|C 1.8184 0.7998 0.4652,4-1|H -0.6798 0.7446 1.3682,2-1|H -2.3882 1.4035 -0.356,3-1|H -1.3827 0.6867 -1.6323,3-1|H -0.8037 2.0949 -0.7416,3-1|H -2.4113 -0.7971 0.7772,1-1|H -1.0568 -1.5588 1.2678,1-1|H 1.8207 0.832 1.5576,5-1|H 2.786 0.4224 0.1231,5-1|H 1.6651 1.8017 0.0576,5-1',
  '3-aminobutane-1,1-diol|C4H11NO2|6398015|3d|18|17|O -1.5454 -0.86 -0.996|O -2.3737 0.7164 0.5185|N 1.5702 -1.0432 0.8663|C 1.2473 -0.1306 -0.2303,2-1|C -0.0292 0.6737 0.0713,3-1|C -1.2996 -0.1683 0.2201,0-1,1-1,4-1|C 2.4304 0.812 -0.4499,3-1|H 1.1032 -0.7184 -1.1443,3-1|H 0.1087 1.2778 0.9784,4-1|H -0.1863 1.3949 -0.7429,4-1|H -1.1994 -0.8873 1.0398,5-1|H 2.6323 1.4193 0.4397,6-1|H 2.2318 1.4934 -1.2843,6-1|H 3.341 0.2522 -0.6912,6-1|H 2.4313 -1.5455 0.653,2-1|H 0.8445 -1.7531 0.9516,2-1|H -2.0931 -1.6333 -0.779,0-1|H -3.0578 0.1927 0.9692,1-1',
  '3-aminobutane-1,2,4-triol|C4H11NO3|3019142|3d|19|18|O 0.6326 -1.1959 1.0119|O -1.7048 -1.5816 -0.379|O 2.736 -0.0761 -0.4297|N -1.0195 2.0056 0.1654|C -0.9156 0.5694 0.4291,3-1|C 0.5674 0.1633 0.5709,0-1,4-1|C -1.6874 -0.1888 -0.6597,1-1,4-1|C 1.3912 0.3042 -0.709,2-1,5-1|H -1.4018 0.3532 1.3892,4-1|H 1.0299 0.7594 1.368,5-1|H -1.2667 -0.0362 -1.6591,6-1|H -2.7306 0.1451 -0.6903,6-1|H 1.3968 1.3267 -1.0958,7-1|H 1.0347 -0.3719 -1.4911,7-1|H -2.0016 2.2784 0.1425,3-1|H -0.6519 2.2183 -0.7611,3-1|H 1.5726 -1.4277 1.1045,0-1|H -0.7917 -1.9079 -0.4472,1-1|H 3.0793 0.5368 0.2427,2-1',
  '3-aminobutane-1,2-diol|C4H11NO2|14325609|3d|18|17|O 0.5401 1.5607 -0.1605|O 2.6457 -0.2411 0.25|N -1.5164 -1.5138 0.0945|C -1.1354 -0.1606 -0.3106,2-1|C 0.2636 0.2103 0.224,0-1,3-1|C 1.4039 -0.6713 -0.2934,1-1,4-1|C -2.2016 0.8158 0.1959,3-1|H -1.1253 -0.1095 -1.4061,3-1|H 0.2624 0.1963 1.3214,4-1|H 1.2589 -1.7227 -0.0284,5-1|H 1.4859 -0.5935 -1.3823,5-1|H -3.1959 0.537 -0.1714,6-1|H -2.2397 0.8366 1.2909,6-1|H -2.004 1.8343 -0.1544,6-1|H -2.4586 -1.721 -0.2347,2-1|H -1.5521 -1.573 1.1116,2-1|H 1.4155 1.7916 0.195,0-1|H 2.5815 -0.3127 1.2176,1-1',
  '3-aminobutane-1,3-diol|C4H11NO2|22352635|3d|18|17|O -1.041 0.4627 -1.3371|O 2.8799 -0.2679 0.0881|N -1.1163 1.09 0.9583|C -0.9045 4.0E-4 0.0064,0-1,2-1|C 0.5057 -0.5928 0.1704,3-1|C -1.9613 -1.0848 0.2342,3-1|C 1.6374 0.3924 -0.1203,1-1,4-1|H 0.6367 -1.0053 1.18,4-1|H 0.6271 -1.4445 -0.5132,4-1|H -2.972 -0.684 0.0922,5-1|H -1.8973 -1.5127 1.2405,5-1|H -1.8481 -1.8961 -0.4944,5-1|H 1.605 1.2552 0.5504,6-1|H 1.6016 0.7422 -1.1565,6-1|H -0.9106 0.7718 1.9045,2-1|H -0.4731 1.8546 0.7637,2-1|H -1.8712 0.9671 -1.3796,0-1|H 3.5815 0.3765 -0.107,1-1',
  '3-aminobutanehydroxamic acid|C4H10N2O2|270311|3d|18|17|O 1.2001 1.3266 0.5554|O 2.9273 -0.3965 -0.6016|N -2.811 -0.8328 0.1286|N 1.6548 -0.812 -0.1868,1-1|C -1.5474 -0.257 -0.3369,2-1|C -0.4989 -0.3865 0.7751,4-1|C -1.7925 1.202 -0.7218,4-1|C 0.8677 0.1562 0.388,0-2,3-1,5-1|H -1.214 -0.8079 -1.2237,4-1|H -0.8173 0.1533 1.6767,5-1|H -0.392 -1.4388 1.0702,5-1|H -0.8966 1.6492 -1.1642,6-1|H -2.5909 1.2824 -1.4686,6-1|H -2.0805 1.8065 0.1457,6-1|H -3.5238 -0.7266 -0.5924,2-1|H -3.1502 -0.3156 0.9392,2-1|H 1.3729 -1.7566 -0.424,3-1|H 3.0233 -0.9167 -1.4172,1-1',
  '3-aminobutylamine|C4H12N2|61136|3d|18|17|N 1.3019 -1.3429 0.2207|N -2.7408 0.2259 0.1856|C 1.0513 -0.0106 -0.3307,0-1|C -0.3076 0.5331 0.1437,2-1|C -1.4858 -0.3398 -0.2977,1-1,3-1|C 2.181 0.9343 0.0784,2-1|H 1.0452 -0.0841 -1.4249,2-1|H -0.3077 0.6227 1.2388,3-1|H -0.4422 1.5482 -0.2532,3-1|H -1.5143 -0.4125 -1.3902,4-1|H -1.3984 -1.3531 0.105,4-1|H 2.2433 1.038 1.1675,5-1|H 2.0239 1.9315 -0.3467,5-1|H 3.149 0.5695 -0.2828,5-1|H 2.2291 -1.6606 -0.0599,0-1|H 0.6459 -2.0133 -0.1767,0-1|H -3.519 -0.3335 -0.1611,1-1|H -2.867 1.1607 -0.2005,1-1',
  '3-aminobutyraldehyde|C4H9NO|15603767|3d|15|14|O 2.4561 -0.2041 -0.3021|N -2.2058 0.6537 -0.2115|C -1.0105 0.0193 0.349,1-1|C 0.2303 0.7658 -0.1514,2-1|C -1.0027 -1.4509 -0.0705,2-1|C 1.5326 0.2163 0.3864,0-2,3-1|H -1.0597 0.0722 1.4426,2-1|H 0.2847 0.7407 -1.247,3-1|H 0.1872 1.8199 0.1484,3-1|H -0.9271 -1.5602 -1.1584,4-1|H -0.1589 -1.9834 0.3807,4-1|H -1.9188 -1.9557 0.2568,4-1|H -2.1725 0.6179 -1.2299,1-1|H -2.2165 1.6426 0.0355,1-1|H 1.623 0.2289 1.4868,5-1',
  '3-aminobutyramide|C4H10N2O|10931381|3d|17|16|O 1.4742 0.9924 -0.7452|N -2.4492 -0.737 -0.2397|N 2.2917 -0.6663 0.6188|C -1.2427 0.0927 -0.2732,1-1|C -0.0144 -0.8015 -0.0639,3-1|C -1.3603 1.1626 0.8124,3-1|C 1.3008 -0.043 -0.1092,0-2,2-1,4-1|H -1.1813 0.5825 -1.2517,3-1|H -0.0931 -1.3254 0.8979,4-1|H 0.0318 -1.5687 -0.8475,4-1|H -1.3997 0.718 1.8134,5-1|H -0.5135 1.8553 0.7873,5-1|H -2.268 1.7617 0.6752,5-1|H -3.2744 -0.1485 -0.3494,1-1|H -2.5394 -1.182 0.6732,1-1|H 3.2255 -0.2728 0.6692,2-1|H 2.1358 -1.532 1.125,2-1',
  '3-aminobutyric acid|C4H9NO2|10932|3d|16|15|O 2.0172 -0.5526 0.8917|O 1.6795 0.4561 -1.1148|N -2.4659 0.6013 0.2905|C -1.2108 0.1167 -0.2868,2-1|C -0.0442 0.6146 0.5701,3-1|C -1.2621 -1.4087 -0.3606,3-1|C 1.2863 0.1726 0.0098,0-1,1-2,4-1|H -1.1205 0.5123 -1.3051,3-1|H -0.137 0.2445 1.5993,4-1|H -0.0272 1.7096 0.6284,4-1|H -1.3203 -1.859 0.6369,5-1|H -0.3755 -1.8115 -0.8611,5-1|H -2.1358 -1.7426 -0.9321,5-1|H -2.437 1.6171 0.3704,2-1|H -2.5706 0.2466 1.2406,2-1|H 2.8822 -0.8225 0.516,0-1',
  '3-aminobutyrohydrazide|C4H11N3O|23136085|3d|19|18|O 0.8835 1.132 0.7086|N -2.7835 -0.928 0.3644|N 1.9889 -0.6232 -0.3379|N 3.2388 -0.0895 -0.1004,2-1|C -1.6836 0.0316 0.2353,1-1|C -0.4099 -0.6969 -0.2141,4-1|C -2.1041 1.1121 -0.7614,4-1|C 0.8698 0.0618 0.1054,0-2,2-1,5-1|H -1.528 0.497 1.2156,4-1|H -0.328 -1.6597 0.309,5-1|H -0.4398 -0.9128 -1.2893,5-1|H -2.3123 0.6886 -1.7506,6-1|H -1.3163 1.8635 -0.8782,6-1|H -3.0067 1.6317 -0.4205,6-1|H -3.6195 -0.4496 0.6978,1-1|H -2.5504 -1.6234 1.0722,1-1|H 1.9301 -1.5106 -0.8273,2-1|H 3.6981 0.0020 -1.0056,3-1|H 3.7679 -0.7929 0.4134,3-1',
  '3-aminobutyronitrile|C4H8N2|123366|3d|14|13|N -2.2486 -0.6255 -0.0633|N 2.5451 0.2152 -0.159|C -0.9555 0.0087 -0.3336,0-1|C 0.1691 -0.8092 0.3196,2-1|C -1.0068 1.4465 0.1854,2-1|C 1.4967 -0.2356 0.0509,1-3,3-1|H -0.8076 0.0373 -1.4199,2-1|H 0.0162 -0.8673 1.4048,3-1|H 0.1458 -1.8392 -0.0579,3-1|H -0.1 1.9995 -0.0801,4-1|H -1.8529 1.9889 -0.2523,4-1|H -1.1155 1.4776 1.2755,4-1|H -2.4091 -0.6676 0.9427,0-1|H -2.229 -1.5924 -0.3856,0-1',
  '3-aminooxy-2-methyl-propionaldehyde|C4H9NO2|21419856|3d|16|15|O 2.0047 -0.2064 -0.1436|O -2.3334 1.1335 0.2176|N 2.2301 1.0685 0.5181,0-1|C -0.3817 -0.326 0.1566|C 0.7629 -0.1146 -0.8324,0-1,3-1|C -0.5916 -1.8108 0.4334,3-1|C -1.6911 0.2558 -0.3497,1-2,3-1|H -0.1663 0.1657 1.1129,3-1|H 0.6814 0.8508 -1.3497,4-1|H 0.7548 -0.8838 -1.613,4-1|H -0.854 -2.3564 -0.48,5-1|H -1.4091 -1.9606 1.1475,5-1|H 0.3116 -2.2635 0.8554,5-1|H -2.0538 -0.166 -1.304,6-1|H 3.1471 1.3117 0.1466,2-1|H 2.3782 0.7572 1.477,2-1',
  '3-aminooxy-N-methyl-propionamide|C4H10N2O2|23132367|3d|18|17|O 1.9752 0.2407 0.5009|O -0.575 1.107 -0.4744|N -2.1691 -0.4358 0.2139|N 3.3292 0.5994 0.1097,0-1|C 0.107 -1.1748 -0.0268|C 1.5243 -0.7652 -0.3968,0-1,4-1|C -0.8877 -0.0294 -0.1297,1-2,2-1,4-1|C -3.3038 0.4582 0.2031,2-1|H -0.2275 -1.9866 -0.6823,4-1|H 0.0873 -1.5342 1.0093,4-1|H 2.1753 -1.6457 -0.3318,5-1|H 1.5412 -0.3857 -1.4263,5-1|H -2.3238 -1.3934 0.5156,2-1|H -3.478 0.8019 1.2257,7-1|H -4.1764 -0.0969 -0.1492,7-1|H -3.1196 1.3165 -0.4476,7-1|H 3.2143 0.8921 -0.8588,3-1|H 3.8155 -0.2953 0.1237,3-1',
  '3-aminooxybutane-1,2,4-triol|C4H11NO4|20498236|3d|20|19|O -0.8391 -1.1369 -0.5237|O 1.2967 1.6735 0.4838|O -2.0925 1.3475 -0.5766|O 2.3963 -0.9001 0.4407|N -1.482 -2.1217 0.328,0-1|C -0.3853 -0.0787 0.3229,0-1|C 0.7647 0.6626 -0.3743,1-1,5-1|C -1.5706 0.8292 0.6431,2-1,5-1|C 1.9118 -0.2753 -0.744,3-1,6-1|H -0.0095 -0.4819 1.2746,5-1|H 0.4065 1.1451 -1.291,6-1|H -2.3755 0.2803 1.1414,7-1|H -1.2702 1.6663 1.2808,7-1|H 1.5924 -1.0497 -1.448,8-1|H 2.7419 0.2857 -1.1856,8-1|H 1.9873 2.1462 -0.0114,1-1|H -2.8404 1.9238 -0.3438,2-1|H 3.1263 -1.4852 0.1755,3-1|H -0.96 -2.9587 0.073,4-1|H -2.3913 -2.1965 -0.1254,4-1',
  '3-aminooxybutyric acid|C4H9NO3|23064357|3d|17|16|O 1.3596 -0.5347 -0.6748|O -2.843 0.3106 -0.2871|O -1.3898 -1.2191 0.554|N 2.3182 -1.3162 0.0049,0-1|C 0.8415 0.4246 0.2449,0-1|C -0.5272 0.8889 -0.2441,4-1|C 1.8464 1.5642 0.3392,4-1|C -1.6057 -0.1184 0.063,1-1,2-2,5-1|H 0.7318 -0.0234 1.2432,4-1|H -0.5156 1.0489 -1.3279,5-1|H -0.807 1.8205 0.2609,5-1|H 2.0331 2.0016 -0.6481,6-1|H 1.4847 2.3536 1.0056,6-1|H 2.8137 1.2195 0.7195,6-1|H 1.9645 -2.259 -0.1496,3-1|H 3.1352 -1.2103 -0.5944,3-1|H -3.532 -0.3599 -0.0926,1-1',
  '3-aminooxybutyronitrile|C4H8N2O|24729483|3d|15|14|O 1.0901 -0.6886 -0.5832|N 2.0004 -1.4624 0.2434,0-1|N -2.7572 -0.6386 0.2547|C 0.5891 0.3773 0.2224,0-1|C -0.72 0.9066 -0.3693,3-1|C 1.6558 1.4638 0.252,3-1|C -1.8584 0.042 -0.02,2-3,4-1|H 0.3894 0.0356 1.249,3-1|H -0.6426 0.9771 -1.4606,4-1|H -0.9284 1.9122 0.0146,4-1|H 1.9004 1.7944 -0.7641,5-1|H 1.3143 2.3332 0.8234,5-1|H 2.5933 1.1219 0.7012,5-1|H 2.1966 -0.8971 1.0671,1-1|H 2.8458 -1.419 -0.3246,1-1',
  '3-aminooxypropan-1-ol|C3H9NO2|12770639|3d|15|14|O -1.7769 0.538 0.0022|O 3.0145 0.2367 0.0091|N -3.0031 -0.2442 0.0066,0-1|C 0.6266 0.3885 -0.0112|C -0.6881 -0.3756 -0.0063,0-1,3-1|C 1.827 -0.5435 -5.0E-4,1-1,3-1|H 0.6692 1.0657 0.8515,3-1|H 0.6721 1.0514 -0.8847,3-1|H -0.7414 -1.0144 0.8842,4-1|H -0.7501 -1.0106 -0.899,4-1|H 1.8212 -1.1781 0.8915,5-1|H 1.8355 -1.1801 -0.8909,5-1|H 3.7632 -0.3836 0.0158,1-1|H -3.4764 0.1469 -0.8064,2-1|H -3.4674 0.1422 0.8271,2-1',
  '3-aminooxypropane-1,2-diol|C3H9NO3|13273090|3d|16|15|O -0.6378 1.3922 -0.278|O 1.8835 0.288 0.328|O -2.905 -0.1718 0.2089|N 3.0506 -0.3164 -0.1094,1-1|C -0.5197 0.0759 0.2668,0-1|C 0.817 -0.5148 -0.1672,1-1,4-1|C -1.6887 -0.753 -0.249,2-1,4-1|H -0.5556 0.1839 1.3566,4-1|H 0.8685 -0.5364 -1.2644,5-1|H 0.9101 -1.5384 0.2187,5-1|H -1.641 -1.7875 0.1046,6-1|H -1.7223 -0.7529 -1.3432,6-1|H -1.499 1.7469 0.0021,0-1|H -2.8911 -0.192 1.181,2-1|H 3.5645 -0.4589 0.7587,3-1|H 3.5199 0.441 -0.6034,3-1',
  '3-aminooxypropionaldehyde|C3H7NO2|20377307|3d|13|12|O -1.1265 -0.1837 -0.4379|O 1.4635 -1.2075 0.193|N -2.4507 -0.4647 0.0936,0-1|C 0.8599 1.1266 -0.1173|C -0.5307 0.7987 0.3995,0-1,3-1|C 1.7845 -0.0693 -0.1309,1-2,3-1|H 0.8032 1.4912 -1.1488,3-1|H 1.3214 1.9008 0.5036,3-1|H -0.4608 0.4217 1.4277,4-1|H -1.1355 1.7137 0.3962,4-1|H 2.8119 0.1437 -0.4736,5-1|H -2.8863 0.4554 0.1193,2-1|H -2.2533 -0.7582 1.0485,2-1',
  '3-aminooxypropionamide|C3H8N2O2|23087745|3d|15|14|O 1.5372 -0.1425 -0.4783|O -0.9524 -1.284 0.3356|N -2.6459 0.1233 -0.3251|N 2.9056 -0.3947 -0.055,0-1|C -0.4668 1.0769 0.0397|C 0.9695 0.7807 0.4419,0-1,4-1|C -1.3472 -0.1596 0.0412,1-2,2-1,4-1|H -0.9 1.8157 0.723,4-1|H -0.4861 1.4909 -0.9758,4-1|H 0.9881 0.36 1.4552,5-1|H 1.5399 1.7176 0.4355,5-1|H -2.9503 1.0616 -0.5642,2-1|H -3.3472 -0.6087 -0.3677,2-1|H 2.7881 -0.7356 0.8974,3-1|H 3.3091 0.5395 -0.0187,3-1',
  '3-aminooxypropionic acid methyl ester|C4H9NO3|13547272|3d|17|16|O -1.8208 -0.3345 -0.542|O 1.9575 0.3116 -0.5659|O 0.7733 -0.7137 1.1308|N -3.1743 -0.7729 -0.2404,0-1|C -0.1153 1.2491 0.0407|C -1.5238 0.7564 0.3205,0-1,4-1|C 0.8998 0.1588 0.2813,1-1,2-2,4-1|C 3.0036 -0.6547 -0.425,1-1|H 0.135 2.1045 0.6752,4-1|H -0.0508 1.5542 -1.0104,4-1|H -1.616 0.4362 1.366,5-1|H -2.2345 1.572 0.1393,5-1|H 2.621 -1.6594 -0.6284,7-1|H 3.436 -0.6012 0.5788,7-1|H 3.7828 -0.4215 -1.1556,7-1|H -3.012 -1.7606 -0.0502,3-1|H -3.5976 -0.7205 -1.1656,3-1',
  '3-aminooxypropionic acid|C3H7NO3|11355450|3d|14|13|O -1.4823 0.0678 -0.5416|O 2.3449 -0.1483 -0.7973|O 1.1848 1.2128 0.6057|N -2.8506 0.4576 -0.241,0-1|C 0.4477 -1.0704 0.3166|C -0.9839 -0.6417 0.5855,0-1,4-1|C 1.3393 0.1221 0.0721,1-1,2-2,4-1|H 0.8522 -1.6409 1.1579,4-1|H 0.4678 -1.6985 -0.5817,4-1|H -1.0296 -9.0E-4 1.4749,5-1|H -1.6004 -1.5316 0.7616,5-1|H -3.3376 0.0618 -1.0436,3-1|H -2.7971 1.4625 -0.3998,3-1|H 2.9213 0.6317 -0.9442,1-1',
  '3-aminooxypropionitrile|C3H6N2O|11378443|3d|12|11|O -1.2562 -0.3301 0.3917|N -2.5805 -0.61 -0.14,0-1|N 2.3166 -0.9162 -0.1126|C -0.7288 0.7718 -0.3368,0-1|C 0.6624 1.1083 0.1814,3-1|C 1.5863 -0.0239 0.0164,2-3,4-1|H -0.6829 0.5187 -1.404,3-1|H -1.3825 1.6434 -0.2088,3-1|H 0.6043 1.3602 1.2467,4-1|H 1.0502 1.9858 -0.3468,4-1|H -3.1365 -0.5666 0.7127,1-1|H -2.4826 -1.5968 -0.3736,1-1',
  '3-aminooxypropionohydrazide|C3H9N3O2|19105406|3d|17|16|O 1.9631 0.2371 0.4989|O -0.5895 1.1066 -0.4668|N -2.1787 -0.4423 0.2236|N -3.2103 0.4734 0.1921,2-1|N 3.3159 0.5971 0.1045,0-1|C 0.0929 -1.1761 -0.0281|C 1.509 -0.7654 -0.4012,0-1,5-1|C -0.9024 -0.0304 -0.123,1-2,2-1,5-1|H 0.0765 -1.5399 1.0065,5-1|H -0.2438 -1.9854 -0.6856,5-1|H 2.1601 -1.6461 -0.3418,6-1|H 1.5227 -0.382 -1.4293,6-1|H -2.3903 -1.3955 0.5018,2-1|H -3.6263 0.4824 1.1225,3-1|H -3.9227 0.0948 -0.4307,3-1|H 3.1978 0.8934 -0.8627,4-1|H 3.802 -0.2976 0.1136,4-1',
  '3-aminooxypropylcarbamic acid|C4H10N2O3|21111537|3d|19|18|O 2.8807 -0.0433 0.5536|O -2.766 -1.479 -0.2235|O -2.6124 0.3743 1.0716|N -1.2028 0.0571 -0.7562|N 3.7798 -1.0511 0.014,0-1|C 0.8055 1.1027 0.2114|C -0.4342 1.2678 -0.6578,3-1,5-1|C 1.769 0.0521 -0.3272,0-1,5-1|C -2.2196 -0.2806 0.1139,1-1,2-2,3-1|H 0.5158 0.8322 1.2349,5-1|H 1.3272 2.0642 0.2928,5-1|H -1.0692 2.0587 -0.2438,6-1|H -0.1527 1.5601 -1.6748,6-1|H 1.268 -0.9212 -0.3905,7-1|H 2.1059 0.3458 -1.3292,7-1|H -0.9853 -0.5903 -1.5077,3-1|H 3.9553 -0.7179 -0.9322,4-1|H 3.1878 -1.8781 -0.0368,4-1|H -3.4912 -1.7342 0.3859,1-1',
  '3-aminoperoxypropionic acid|C3H7NO3|19931519|3d|14|13|O -1.588 -0.8382 0.0013|O -0.7682 1.3214 -0.0038|O -2.8524 -0.1206 0.0102,0-1|N 3.1728 -0.2953 0.0088|C 0.7408 -0.5862 -0.0151|C 1.897 0.4096 0.0042,3-1,4-1|C -0.6021 0.1093 -0.0056,0-1,1-2,4-1|H 0.795 -1.2063 -0.9176,4-1|H 0.7936 -1.2349 0.8672,4-1|H 1.8465 1.0685 -0.8702,5-1|H 1.8343 1.0451 0.8946,5-1|H 3.9334 0.3819 -0.0306,3-1|H 3.2537 -0.8649 -0.8325,3-1|H -3.0245 -0.2094 -0.9429,2-1',
  '3-aminoprop-1-en-1-one|C3H5NO|20288954|3d|10|9|O -2.2819 -0.3376 -0.1203|N 2.2688 -0.4344 0.2089|C 1.1997 0.23 -0.5281,1-1|C 0.0081 0.4879 0.3409,2-1|C -1.1948 0.0541 0.0985,0-2,3-2|H 0.9292 -0.3755 -1.4006,2-1|H 1.5721 1.1902 -0.9014,2-1|H 0.157 1.1123 1.2178,3-1|H 3.0841 -0.5297 -0.3959,1-1|H 1.9822 -1.3853 0.4407,1-1',
  '3-aminoprop-1-en-2-ol|C3H7NO|19097214|3d|12|11|O 0.7069 1.3494 0.0269|N -1.8924 0.0036 -0.3854|C -0.8422 -0.4562 0.5187,1-1|C 0.5219 -0.0194 0.0715,0-1,2-1|C 1.5058 -0.8773 -0.2316,3-2|H -1.0354 -0.068 1.5253,2-1|H -0.8964 -1.5489 0.5843,2-1|H -1.9574 1.0203 -0.3412,1-1|H -2.7925 -0.3464 -0.0588,1-1|H 2.4848 -0.5249 -0.5386,4-1|H 1.354 -1.9502 -0.1803,4-1|H 1.6197 1.5232 -0.2612,0-1',
  '3-aminoprop-1-yn-1-ol|C3H5NO|21242622|3d|10|9|O 2.4766 -0.2488 0|N -2.2261 -0.6372 0|C -1.4306 0.5838 1.0E-4,1-1|C 0.0026 0.2749 -1.0E-4,2-1|C 1.1775 0.0272 0,0-1,3-3|H -1.6879 1.1869 0.8772,2-1|H -1.682 1.1729 -0.888,2-1|H -3.216 -0.3939 -0.0108,1-1|H -2.0724 -1.1473 0.8695,1-1|H 2.6986 -0.8403 0.7388,0-1',
  '3-aminoprop-1-ynylamine|C3H6N2|14768538|3d|11|10|N -2.2439 -0.6457 0|N 2.5639 -0.251 3.0E-4|C -1.4553 0.5797 3.0E-4,0-1|C -0.0204 0.279 -3.0E-4,2-1|C 1.1558 0.0379 -3.0E-4,1-1,3-3|H -1.7103 1.1677 -0.8876,2-1|H -1.716 1.181 0.8776,2-1|H -3.2352 -0.408 -0.0104,0-1|H -2.0872 -1.1553 0.8692,0-1|H 2.9829 -0.8682 -0.6872,1-1|H 3.1918 0.1526 0.6872,1-1',
  '3-aminopropan-1-ol|C3H9NO|9086|3d|14|13|O 2.4064 0.3415 -0.0055|N -2.4372 0.3349 -0.0067|C 0.0112 0.3461 0.0121|C -1.2501 -0.5114 0.0014,1-1,2-1|C 1.2697 -0.5111 -0.0013,0-1,2-1|H 0.0264 1.0191 -0.8552,2-1|H 0.0274 0.9972 0.8958,2-1|H -1.2782 -1.1605 0.883,3-1|H -1.2659 -1.1571 -0.8831,3-1|H 1.3041 -1.1406 -0.8962,4-1|H 1.3163 -1.15 0.8863,4-1|H -2.4144 0.9492 -0.8199,1-1|H -2.4259 0.9484 0.8073,1-1|H 3.1923 -0.2311 -0.0139,0-1',
  '3-aminopropane-1,1,2-triol|C3H9NO3|17937518|3d|16|15|O -0.3605 -1.6998 0.3239|O -0.9498 0.9055 1.1774|O -1.9998 0.2566 -0.8131|N 2.2677 0.8194 -0.3754|C 0.2057 -0.5697 -0.3493,0-1|C 1.6007 -0.3216 0.2368,3-1,4-1|C -0.7641 0.6096 -0.2004,1-1,2-1,4-1|H 0.282 -0.8398 -1.4099,4-1|H 2.2172 -1.2183 0.1016,5-1|H 1.533 -0.1664 1.3199,5-1|H -0.3647 1.4945 -0.7083,6-1|H 2.3656 0.6618 -1.3775,3-1|H 3.2132 0.8988 -0.0039,3-1|H 0.2337 -2.4558 0.178,0-1|H -1.2239 1.8365 1.2353,1-1|H -2.4421 1.0858 -1.0619,2-1',
  '3-aminopropane-1,1-diol|C3H9NO2|5242570|3d|15|14|O 2.0803 -0.9005 -0.0858|O 1.2802 1.2914 -0.2253|N -2.7068 -0.2138 -0.1761|C -0.278 -0.5374 -0.1365|C -1.4453 0.3552 0.2843,2-1,3-1|C 1.0697 0.0050 0.3395,0-1,1-1,3-1|H -0.2626 -0.6244 -1.2316,3-1|H -0.4134 -1.5558 0.25,3-1|H -1.3388 1.3608 -0.1355,4-1|H -1.4742 0.4546 1.3746,4-1|H 1.0827 0.0771 1.4331,5-1|H -2.8168 -1.1541 0.2022,2-1|H -2.6843 -0.3212 -1.1897,2-1|H 2.8394 -0.7806 0.5097,0-1|H 1.9104 1.7564 0.3507,1-1',
  '3-aminopropane-1,2-diol|C3H9NO2|73561|3d|15|14|O -0.634 1.5895 0.0388|O -2.154 -0.7276 -0.151|N 2.1765 -0.8134 -0.1439|C -0.0097 0.3443 -0.2868,0-1|C 1.4401 0.3951 0.2011,2-1,3-1|C -0.819 -0.7878 0.3418,1-1,3-1|H -0.0445 0.2601 -1.3792,3-1|H 1.4661 0.5394 1.2876,4-1|H 1.9418 1.268 -0.2332,4-1|H -0.8636 -0.6792 1.4305,5-1|H -0.4037 -1.7685 0.092,5-1|H 3.1497 -0.7099 0.1401,2-1|H 2.1845 -0.933 -1.1559,2-1|H -0.6271 1.6822 1.0069,0-1|H -2.6452 -1.4546 0.2684,1-1',
  '3-aminopropanehydroxamic acid|C3H8N2O2|269947|3d|15|14|O 1.0693 -1.4639 -0.1935|O 2.6657 0.7191 -0.2282|N -3.116 0.3322 -0.0232|N 1.3284 0.8008 0.182,1-1|C -0.8107 -0.1785 0.6265|C -1.7556 0.1664 -0.5198,2-1,4-1|C 0.6191 -0.3761 0.1562,0-2,3-1,4-1|H -0.8357 0.6058 1.3939,4-1|H -1.1246 -1.108 1.1181,4-1|H -1.4336 1.0924 -1.0087,5-1|H -1.7332 -0.6241 -1.2784,5-1|H -3.4338 -0.5367 0.4047,2-1|H -3.7426 0.5103 -0.807,2-1|H 0.9512 1.728 0.3414,3-1|H 3.1044 0.623 0.634,1-1',
  '3-aminopropiolic acid|C3H3NO2|22347965|3d|9|8|O 1.7056 -1.1872 -3.0E-4|O 1.7919 1.099 -4.0E-4|N -2.9117 -0.0076 -2.0E-4|C 1.1629 0.0524 5.0E-4,0-1,1-2|C -0.2742 0.0303 4.0E-4,3-1|C -1.4745 0.0131 0,2-1,4-3|H -3.4375 -0.608 0.6262,2-1|H -3.4544 0.5772 -0.6269,2-1|H 2.6863 -1.1592 -0.0010,0-1',
  '3-aminopropionaldehyde|C3H7NO|75|3d|12|11|O 1.8868 -0.6799 -0.01|N -2.3394 -0.105 -0.0126|C -0.9251 -0.4588 0.0194,1-1|C -0.0479 0.7875 -0.0019,2-1|C 1.4255 0.4563 0.0050,0-2,3-1|H -0.7228 -1.0452 0.9227,2-1|H -0.6938 -1.0992 -0.8395,2-1|H -0.2437 1.3846 -0.8996,3-1|H -0.2485 1.4138 0.8747,3-1|H -2.8997 -0.9554 -0.0536,1-1|H -2.5439 0.4136 -0.8658,1-1|H 2.098 1.3313 0.0175,4-1',
  '3-aminopropionamide|C3H8N2O|192802|3d|14|13|O 1.2615 -1.2574 -0.0020|N -2.7165 0.239 -0.0052|N 2.0939 0.8859 -0.0015|C -0.2952 0.6033 0.0036|C -1.4198 -0.4267 0.0052,1-1,3-1|C 1.0762 -0.044 -1.0E-4,0-2,2-1,3-1|H -0.3708 1.2455 -0.8828,3-1|H -0.3662 1.2449 0.8908,3-1|H -1.346 -1.0694 0.8897,4-1|H -1.3415 -1.0739 -0.8754,4-1|H -2.8116 0.8193 0.8273,1-1|H -3.4559 -0.4603 0.0481,1-1|H 3.066 0.5954 -0.0041,2-1|H 1.9161 1.8853 1.0E-4,2-1',
  '3-aminopropionamidine|C3H9N3|418996|3d|15|14|N 2.7077 0.0246 0.0295|N -1.668 1.1891 -0.1419|N -1.6517 -1.1632 -0.1411|C 0.3396 -0.0062 0.6499|C 1.3482 -0.0206 -0.4937,0-1,3-1|C -1.0757 -0.0237 0.0973,1-1,2-2,3-1|H 0.467 0.8914 1.2673,3-1|H 0.4813 -0.8754 1.3032,3-1|H 1.2231 -0.9266 -1.0969,4-1|H 1.1839 0.8351 -1.1585,4-1|H 2.842 0.882 0.564,0-1|H 3.3674 0.0655 -0.7463,0-1|H -1.1902 2.0652 0.0409,1-1|H -2.6082 1.2456 -0.5182,1-1|H -1.0273 -1.9402 0.0991,2-1',
  '3-aminopropionic acid amino ester|C3H8N2O2|22123157|3d|15|14|O 1.5898 -0.8157 0.0021|O 0.7453 1.3424 -0.0063|N -3.174 -0.3167 -0.0034|N 2.8859 -0.1562 0.0054,0-1|C -0.7391 -0.5822 -0.0080|C -1.9056 0.4012 0.0148,2-1,4-1|C 0.5978 0.1273 -0.0046,0-1,1-2,4-1|H -0.791 -1.203 -0.9101,4-1|H -0.7812 -1.2314 0.8747,4-1|H -1.8546 1.0314 0.9099,5-1|H -1.8571 1.0663 -0.8546,5-1|H -3.9412 0.3507 0.0642,2-1|H -3.2422 -0.9146 0.8192,2-1|H 2.824 0.4415 0.8284,3-1|H 2.8307 0.4365 -0.8217,3-1',
  '3-aminopropionic acid aminomethyl ester|C4H10N2O2|19362613|3d|18|17|O 1.1725 0.4611 -1.0E-4|O 0.0395 -1.5486 -0.0050|N -3.6161 0.6388 -0.0040|N 3.5481 0.6954 0.0030|C -1.1681 0.5631 -0.0073|C -2.4599 -0.2486 0.0152,2-1,4-1|C 0.0553 -0.3254 -0.0035,0-1,1-2,4-1|C 2.4286 -0.2358 0.0018,0-1,3-1|H -1.1326 1.1849 -0.9097,4-1|H -1.1192 1.212 0.8751,4-1|H -2.4973 -0.8794 0.9106,5-1|H -2.5039 -0.9144 -0.8539,5-1|H 2.485 -0.8716 0.8923,7-1|H 2.4888 -0.863 -0.8942,7-1|H -3.6007 1.2409 0.8182,2-1|H -4.4687 0.0846 0.0639,2-1|H 4.4222 0.1736 0.0519,3-1|H 3.5087 1.2656 0.8466,3-1',
  '3-aminopropionic acid methyl ester|C4H9NO2|192794|3d|16|15|O 1.5988 0.7641 -0.0016|O 0.7218 -1.3698 0.0071|N -3.1755 0.3494 0.0087|C -0.7368 0.5769 0.0036|C -1.9186 -0.3881 -0.0183,2-1,3-1|C 0.5869 -0.154 0.0038,0-1,1-2,3-1|C 2.9233 0.2215 -0.0033,0-1|H -0.7776 1.1998 0.9051,3-1|H -0.769 1.2255 -0.8797,3-1|H -1.8832 -1.0084 -0.9207,4-1|H -1.8747 -1.0641 0.8432,4-1|H -3.2304 0.9038 0.8622,2-1|H -3.9528 -0.3087 0.0451,2-1|H 3.6317 1.0541 -0.0075,6-1|H 3.0843 -0.3814 -0.902,6-1|H 3.0888 -0.3759 0.8983,6-1',
  '3-aminopropionic acid|C3H7NO2|239|3d|13|12|O -2.0404 0.9037 0.0084|O -1.2993 -1.248 -5.0E-4|N 2.7105 0.2249 0.0054|C 0.2904 0.6014 -0.0139|C 1.4105 -0.4344 0.0026,2-1,3-1|C -1.0716 -0.0476 -0.0021,0-1,1-2,3-1|H 0.3637 1.22 -0.916,3-1|H 0.3667 1.2475 0.8686,3-1|H 1.3351 -1.0905 -0.8721,4-1|H 1.327 -1.068 0.8925,4-1|H 2.8099 0.7921 -0.8355,2-1|H 3.4465 -0.4788 -0.036,2-1|H -2.939 0.5104 0.0169,0-1',
  '3-aminopropionitrile|C3H6N2|1647|3d|11|10|N 2.463 0.0104 0.0052|N -2.3735 -0.2701 0.0028|C 1.1005 -0.5091 -0.0051,0-1|C 0.0942 0.6389 -0.0030,2-1|C -1.2842 0.1299 1.0E-4,1-3,3-1|H 0.9635 -1.1402 -0.8906,2-1|H 0.9553 -1.1509 0.8715,2-1|H 0.2465 1.2729 0.8789,3-1|H 0.2439 1.2737 -0.8847,3-1|H 2.5973 0.6033 0.8236,0-1|H 2.6051 0.6144 -0.8037,0-1',
  '3-aminopropionohydrazide|C3H9N3O|410814|3d|16|15|O -0.6802 1.3794 0.0026|N -1.6515 -0.732 -7.0E-4|N 3.183 -0.368 0.0111|N -2.9384 -0.2348 0.0045,1-1|C 0.7434 -0.5778 -0.0078|C 1.9313 0.3786 -0.0085,2-1,4-1|C -0.5877 0.1546 -0.0013,0-2,1-1,4-1|H 0.7775 -1.2243 0.8782,4-1|H 0.7754 -1.2216 -0.8956,4-1|H 1.9045 1.014 -0.9006,5-1|H 1.8886 1.0399 0.8644,5-1|H -1.5254 -1.7394 -0.0041,1-1|H 3.2306 -0.9371 0.8553,2-1|H 3.9647 0.2838 0.0618,2-1|H -3.4055 -0.6316 0.8188,3-1|H -3.4103 -0.627 -0.8092,3-1',
  '3-aminopropionyl chloride|C3H6ClNO|11217318|3d|12|11|Cl 2.3705 -0.9653 -0.0107|O 1.124 1.3729 -0.0013|N -2.7402 -0.359 -0.0099|C -0.3008 -0.5801 0.0205|C -1.4851 0.3821 -0.0017,2-1,3-1|C 1.0316 0.1494 0.0031,0-1,1-2,3-1|H -0.3406 -1.2 0.9243,3-1|H -0.3396 -1.2384 -0.856,3-1|H -1.4582 1.0352 0.8776,4-1|H -1.4366 1.0256 -0.8875,4-1|H -2.7881 -0.9447 -0.8426,2-1|H -3.5188 0.2953 -0.076,2-1',
  '3-aminopropyl(chloro)amine|C3H9ClN2|21079256|3d|15|14|Cl -3.3187 -0.2739 0.0282|N -1.7741 0.5729 -0.0206,0-1|N 3.1408 0.2111 0.0225|C 0.6963 0.3912 0.0019|C -0.6436 -0.3475 -0.018,1-1,3-1|C 1.8992 -0.5538 -0.014,2-1,3-1|H 0.7435 1.0269 0.8962,3-1|H 0.751 1.0621 -0.8659,3-1|H -0.6993 -0.9978 0.8635,4-1|H -0.6874 -0.9907 -0.9055,4-1|H 1.8795 -1.1754 -0.9158,5-1|H 1.8636 -1.2211 0.8536,5-1|H -1.7222 1.1774 -0.8396,1-1|H 3.1962 0.8152 -0.7966,2-1|H 3.9326 -0.4275 -0.0396,2-1',
  '3-aminopropyl(hydroperoxy)amine|C3H10N2O2|22079492|3d|17|16|O -1.9078 0.2657 -0.4927|O -3.0085 0.9701 0.1345,0-1|N -1.4294 -0.7949 0.3726,0-1|N 3.2103 0.8478 0.1209|C 0.9028 0.0306 0.2468|C -0.0851 -1.0812 -0.1133,2-1,4-1|C 2.3177 -0.2382 -0.2689,3-1,4-1|H 0.9289 0.1485 1.3385,4-1|H 0.5519 0.9862 -0.1644,4-1|H 0.2526 -2.0175 0.3456,5-1|H -0.0947 -1.2478 -1.1977,5-1|H 2.3107 -0.3311 -1.3603,6-1|H 2.6954 -1.1791 0.1451,6-1|H -2.0466 -1.5556 0.0899,2-1|H 2.8828 1.7238 -0.2842,3-1|H 4.1362 0.6807 -0.2709,3-1|H -2.4551 1.6272 0.5893,1-1',
  '3-aminopropyl(methanidyl)ammonium|C4H12N2|21039777|3d|18|17|N 1.8217 0.5103 -0.0163|N -3.071 0.253 0.0038|C 0.6667 -0.4192 0.0056,0-1|C -0.6234 0.3885 0.0119,2-1|C -1.8422 -0.5321 -0.0123,1-1,3-1|C 3.0481 -0.2005 0.0073,0-1|H 0.7292 -1.0538 -0.8863,2-1|H 0.7449 -1.0373 0.9078,2-1|H -0.6564 1.0263 0.9047,3-1|H -0.6465 1.0557 -0.8595,3-1|H 1.7728 1.1506 0.7887,0-1|H 1.7772 1.1072 -0.8543,0-1|H -1.8251 -1.1605 -0.9095,4-1|H -1.8311 -1.1948 0.8597,4-1|H 3.524 -0.4887 -0.9223,5-1|H 3.5202 -0.4329 0.9543,5-1|H -3.8725 -0.3727 -0.065,1-1|H -3.1058 0.8533 -0.8192,1-1',
  '3-aminopropyl(methoxy)amine|C4H12N2O|19100836|3d|19|18|O 1.9 0.3246 0.4808|N 1.4285 -0.7605 -0.3675,0-1|N -3.2328 0.8227 -0.1305|C -0.9146 0.035 -0.2491|C 0.0893 -1.0572 0.1265,1-1,3-1|C -2.3244 -0.2445 0.2746,2-1,3-1|C 3.0541 0.8799 -0.1348,0-1|H -0.9448 0.1348 -1.3425,3-1|H -0.5756 1.0018 0.1457,3-1|H -0.2369 -2.0056 -0.3159,4-1|H 0.1042 -1.2053 1.2135,4-1|H -2.3135 -0.3196 1.3673,5-1|H -2.6903 -1.1971 -0.1231,5-1|H 2.0486 -1.5147 -0.0708,1-1|H -2.9161 1.7096 0.2592,2-1|H -4.1553 0.6495 0.2665,2-1|H 3.4101 1.7061 0.487,6-1|H 2.8105 1.2731 -1.1272,6-1|H 3.8512 0.1327 -0.2072,6-1',
  '3-aminopropyl(methyl)amine|C4H12N2|80511|3d|18|17|N -1.8306 -0.5213 -7.0E-4|N 3.09 -0.2449 0.0011|C 0.6427 -0.3825 -5.0E-4|C -0.6843 0.3794 -0.0133,0-1,2-1|C 1.8616 0.5418 0.0056,1-1,2-1|C -3.0795 0.2275 0.0077,0-1|H 0.6883 -1.0405 -0.8787,2-1|H 0.6768 -1.033 0.8839,2-1|H -0.7191 1.0103 -0.9099,3-1|H -0.7198 1.0428 0.8599,3-1|H 1.8434 1.1855 0.8917,4-1|H 1.8467 1.1882 -0.8783,4-1|H -1.788 -1.1174 0.8254,0-1|H -3.9224 -0.4705 0.0070,5-1|H -3.1721 0.8551 -0.8846,5-1|H -3.1655 0.8571 0.8995,5-1|H 3.1262 -0.8297 0.8351,1-1|H 3.8921 0.3815 0.0565,1-1',
  '3-aminopropylamine|C3H10N2|428|3d|15|14|N 2.4584 0.3423 0.0034|N -2.4699 0.3333 -0.0040|C 0.0073 0.338 5.0E-4|C 1.2776 -0.5142 -0.0070,0-1,2-1|C -1.2734 -0.4995 0.0072,1-1,2-1|H 0.0145 0.9933 0.8818,2-1|H 0.0051 0.9935 -0.8807,2-1|H 1.298 -1.154 -0.8959,3-1|H 1.2984 -1.1642 0.874,3-1|H -1.2962 -1.1407 0.895,4-1|H -1.2938 -1.1583 -0.8677,4-1|H 2.4623 0.9318 -0.8282,0-1|H 3.2955 -0.2363 -0.0529,0-1|H -2.456 0.9388 -0.8241,1-1|H -2.4583 0.957 0.8024,1-1',
  '3-aminopropylcarbamic acid|C4H10N2O2|3023499|3d|18|17|O -2.5284 1.2273 0.197|O -2.0884 -0.6119 -1.0516|N -0.7373 -0.0255 0.7537|N 3.3351 0.7106 -0.5626|C 1.4095 -0.7646 -0.2079|C 0.2138 -1.1005 0.6788,2-1,4-1|C 2.1956 0.442 0.3075,3-1,4-1|C -1.7998 0.1227 -0.1149,0-1,1-2,2-1|H 2.0665 -1.642 -0.2561,4-1|H 1.0623 -0.5666 -1.2302,4-1|H 0.5438 -1.3173 1.7004,5-1|H -0.2895 -1.9931 0.2912,5-1|H 1.5614 1.3339 0.3346,6-1|H 2.5525 0.2539 1.3259,6-1|H -0.6213 0.6684 1.486,2-1|H 3.9554 -0.0981 -0.5755,3-1|H 3.8793 1.4817 -0.178,3-1|H -3.2883 1.3472 -0.4116,0-1',
  '3-aminopropylurea|C4H11N3O|18769224|3d|19|18|O -2.0631 -0.6363 -1.0468|N -0.7318 -0.0264 0.7616|N 3.3363 0.7189 -0.5627|N -2.5695 1.2362 0.1809|C 1.4131 -0.7595 -0.2088|C 0.2201 -1.1002 0.6797,1-1,4-1|C 2.1995 0.4458 0.3094,2-1,4-1|C -1.8047 0.1216 -0.1135,0-2,1-1,3-1|H 2.0722 -1.6349 -0.263,4-1|H 1.0613 -0.5584 -1.2289,4-1|H 0.5534 -1.3197 1.6996,5-1|H -0.2826 -1.9926 0.2913,5-1|H 1.564 1.3366 0.3507,6-1|H 2.5651 0.2484 1.3227,6-1|H -0.6128 0.6649 1.4957,1-1|H 3.8221 1.5522 -0.2335,2-1|H 3.0046 0.9341 -1.5022,2-1|H -2.34 1.8504 0.955,3-1|H -3.3862 1.4738 -0.3719,3-1',
  '3-ammonio-2-methyl-propionate|C4H9NO2|25201103|3d|16|15|O 1.2045 -0.2704 -1.2684|O 1.5066 -0.9949 0.8766|N -1.9941 -1.1547 0.0333|C -0.2503 0.5299 0.4458|C -1.5796 0.2439 -0.2435,2-1,3-1|C 0.1759 1.9746 0.1919,3-1|C 0.937 -0.3283 -0.0357,0-1,1-2,3-1|H -0.3699 0.3913 1.5286,3-1|H -2.3796 0.8892 0.1317,4-1|H -1.516 0.3371 -1.332,4-1|H 0.2498 2.1983 -0.8784,5-1|H 1.1503 2.1873 0.646,5-1|H -0.5513 2.6694 0.626,5-1|H -2.0896 -1.329 1.0426,2-1|H -1.318 -1.8353 -0.3381,2-1|H -2.9037 -1.3621 -0.4001,2-1',
  '3-ammoniobutyrate|C4H9NO2|25201443|3d|16|15|O 2.2682 0.5688 0.6638|O 1.4238 -0.9128 -0.855|N -2.4459 0.7515 -0.2619|C -1.2266 -0.1076 -0.265,2-1|C -4.0E-4 0.7724 -0.0348,3-1|C -1.3885 -1.1547 0.8284,3-1|C 1.3694 0.0824 -0.0756,0-1,1-2,4-1|H -1.1946 -0.5858 -1.2495,3-1|H 0.0316 1.5585 -0.8008,4-1|H -0.0931 1.2866 0.9314,4-1|H -3.2964 0.1976 -0.4304,2-1|H -2.401 1.468 -0.9989,2-1|H -2.5684 1.2399 0.6355,2-1|H -1.4553 -0.693 1.8199,5-1|H -0.5461 -1.8533 0.8391,5-1|H -2.2992 -1.7435 0.672,5-1',
  '3-ammoniopropionate|C3H7NO2|4755801|3d|13|12|O -1.8869 0.5986 -0.5398|O -0.8974 -1.2804 0.2997|N 1.9647 -0.2499 -0.8408|C 1.5786 0.1609 0.5316,2-1|C 0.2099 0.818 0.5051,3-1|C -0.969 -0.0472 0.0442,0-1,1-2,4-1|H 2.3473 0.8557 0.8819,3-1|H 1.5955 -0.7426 1.1479,3-1|H -0.0326 1.1618 1.5184,4-1|H 0.2547 1.7148 -0.1266,4-1|H 2.9018 -0.674 -0.849,2-1|H 1.9865 0.552 -1.4848,2-1|H 1.3129 -0.9443 -1.2295,2-1',
  '3-azido-2-hydroxy-2-methyl-propionaldehyde|C4H7N3O2|19012765|3d|16|15|O -1.1673 -0.4123 -1.3696|O -2.9759 1.0631 -0.0665|N 1.4958 -0.357 -0.2352|N 2.6298 0.1133 -0.0396,2-2|N 3.6743 0.5371 0.1353,3-2|C -0.9486 -0.2785 0.0274,0-1|C 0.3789 0.4386 0.2841,2-1,5-1|C -1.0088 -1.6651 0.6613,5-1|C -2.0782 0.5608 0.6027,1-2,5-1|H 0.3734 1.4146 -0.2188,6-1|H 0.5138 0.6193 1.3585,6-1|H -0.2971 -2.3513 0.1895,7-1|H -0.8002 -1.6265 1.7359,7-1|H -2.0016 -2.1124 0.5314,7-1|H -2.05 0.7097 1.6968,8-1|H -1.9843 -0.9227 -1.5032,0-1',
  '3-azido-2-hydroxy-2-methyl-propionic acid|C4H7N3O3|23249222|3d|17|16|O -0.7478 1.5101 0.7629|O -2.1118 -1.4874 -0.6671|O -2.7335 -0.1907 1.08|N 1.7549 0.4059 -0.152|N 2.8483 -0.1379 0.0785,3-2|N 3.8569 -0.6284 0.2867,4-2|C -0.7063 0.4005 -0.1371,0-1|C 0.5677 -0.4085 0.131,3-1,6-1|C -0.7801 0.968 -1.5534,6-1|C -1.9484 -0.4316 0.1704,1-1,2-2,6-1|H 0.5839 -1.3115 -0.4924,7-1|H 0.5908 -0.7309 1.1804,7-1|H -0.0031 1.7211 -1.725,8-1|H -0.6794 0.1821 -2.3093,8-1|H -1.7401 1.4713 -1.7194,8-1|H -0.6259 1.1718 1.6666,0-1|H -2.9149 -2.0066 -0.4487,1-1',
  '3-azido-2-hydroxy-propionaldehyde|C3H5N3O2|11083866|3d|13|12|O 1.4563 -1.2216 -0.8529|O 2.2868 1.2921 -0.3772|N -0.9458 0.1228 -0.2765|N -2.179 0.2284 -0.158,2-2|N -3.3105 0.331 -0.0568,3-2|C 1.2167 -0.7213 0.4502,0-1|C -0.2805 -0.7204 0.7213,2-1,5-1|C 1.756 0.6889 0.5498,1-2,5-1|H 1.7401 -1.3513 1.1762,5-1|H -0.6679 -1.7436 0.6443,6-1|H -0.4855 -0.3438 1.7308,6-1|H 1.6579 1.1624 1.5423,7-1|H 2.4195 -1.2945 -0.966,0-1',
  '3-azido-2-hydroxy-propionic acid methyl ester|C4H7N3O3|10154116|3d|17|16|O -0.3167 2.2581 0.0972|O -1.7072 -0.9698 -0.6269|O -1.9299 0.403 1.2129|N 1.4717 0.0486 0.3534|N 2.591 -0.4826 0.2578,3-2|N 3.619 -0.9709 0.1808,4-2|C -0.5196 1.0682 -0.6499,0-1|C 0.8338 0.4196 -0.915,3-1,6-1|C -1.4717 0.1588 0.1043,1-1,2-2,6-1|C -2.5705 -1.9331 -0.0146,1-1|H -0.9926 1.3513 -1.5969,6-1|H 0.7164 -0.469 -1.5467,7-1|H 1.479 1.1325 -1.4435,7-1|H -1.1714 2.7191 0.1516,0-1|H -3.5592 -1.4984 0.1605,9-1|H -2.1335 -2.2912 0.9224,9-1|H -2.6753 -2.7792 -0.6988,9-1',
  '3-azido-2-hydroxy-propionic acid|C3H5N3O3|19091321|3d|14|13|O -1.0114 1.8605 -0.109|O -1.803 -1.5725 0.6239|O -2.2042 -0.2916 -1.2062|N 1.2123 0.079 -0.3498|N 2.4232 -0.1828 -0.2532,3-2|N 3.5353 -0.4241 -0.175,4-2|C -0.9499 0.6589 0.6467,0-1|C 0.506 0.2974 0.9177,3-1,6-1|C -1.7083 -0.4248 -0.095,1-1,2-2,6-1|H -1.4677 0.8449 1.5946,6-1|H 0.5666 -0.6048 1.5378,7-1|H 0.9878 1.1214 1.4586,7-1|H -1.9441 2.1334 -0.1505,0-1|H -2.3032 -2.2655 0.1425,1-1',
  '3-azido-2-methoxy-propan-1-ol|C4H9N3O2|22631471|3d|18|17|O 1.278 1.0217 0.545|O 2.8646 -1.4299 0.0565|N -1.3082 -0.2013 0.3744|N -2.5352 -0.205 0.174,2-2|N -3.6623 -0.2104 -5.0E-4,3-2|C 1.0073 0.0108 -0.4265,0-1|C -0.4718 0.0483 -0.8039,2-1,5-1|C 1.4458 -1.3358 0.1397,1-1,5-1|C 1.3818 2.3015 -0.0587,0-1|H 1.6069 0.2057 -1.3262,5-1|H -0.743 1.0147 -1.2421,6-1|H -0.6704 -0.7176 -1.5645,6-1|H 1.1605 -1.4438 1.191,7-1|H 1.0266 -2.1631 -0.4415,7-1|H 1.6909 3.0117 0.7139,8-1|H 0.4215 2.6418 -0.4535,8-1|H 2.1432 2.3088 -0.8451,8-1|H 3.1143 -2.2965 0.42,1-1',
  '3-azido-2-methyl-acrylic acid|C4H5N3O2|20724776|3d|14|13|O -2.9579 0.0596 -0.5452|O -1.8372 -1.6903 0.3699|N 1.6517 0.6556 0.0477|N 2.6648 -0.0595 -0.0557,2-2|N 3.6062 -0.6985 -0.1489,3-2|C -0.7349 0.4385 0.0819|C -1.0284 1.9001 0.2544,5-1|C 0.502 -0.0794 -0.0052,2-1,5-2|C -1.8663 -0.5261 0.0011,0-1,1-2,5-1|H -1.4924 2.3067 -0.65,6-1|H -1.7141 2.0515 1.0949,6-1|H -0.129 2.4888 0.4599,6-1|H 0.6106 -1.1565 -0.1347,7-1|H -3.7153 -0.5607 -0.6071,0-1',
  '3-azido-2-methyl-propan-1-ol|C4H9N3O|22631586|3d|17|16|O -3.1449 -0.7399 0.2305|N 1.1448 -0.0279 0.3721|N 2.3699 -0.1634 0.2062,1-2|N 3.4946 -0.2885 0.0628,2-2|C -1.1282 0.3702 -0.5127|C 0.3569 0.1839 -0.8449,1-1,4-1|C -1.7411 -0.9066 0.0751,0-1,4-1|C -1.352 1.5724 0.4108,4-1|H -1.6548 0.591 -1.4511,4-1|H 0.4794 -0.6703 -1.5228,5-1|H 0.7244 1.0742 -1.3712,5-1|H -1.5722 -1.7572 -0.5935,6-1|H -1.312 -1.1408 1.0549,6-1|H -0.9295 1.4014 1.4065,7-1|H -2.4204 1.7795 0.5328,7-1|H -0.8881 2.4727 -0.0060,7-1|H -3.4913 -1.5699 0.6003,0-1',
  '3-azido-2-methyl-propane-1,2-diol|C4H9N3O2|15881747|3d|18|17|O 1.2071 -1.5189 0.8948|O 1.5191 1.9857 -0.1184|N -1.2644 -0.0629 0.4444|N -2.4422 0.0536 0.0657,2-2|N -3.5263 0.1622 -0.272,3-2|C 1.132 -0.417 -0.0141,0-1|C -0.2848 -0.3594 -0.607,2-1,5-1|C 1.5246 0.859 0.7445,1-1,5-1|C 2.1348 -0.7024 -1.1377,5-1|H -0.5387 -1.3279 -1.0576,6-1|H -0.3426 0.4008 -1.3961,6-1|H 2.5318 0.7566 1.1645,7-1|H 0.8608 1.0516 1.5946,7-1|H 2.1372 0.087 -1.8962,8-1|H 1.9079 -1.653 -1.6346,8-1|H 3.1502 -0.8009 -0.7366,8-1|H 0.9594 -2.3268 0.4136,0-1|H 0.5944 2.178 -0.3473,1-1',
  '3-azido-2-methyl-propionaldehyde|C4H7N3O|16744583|3d|15|14|O -2.3825 -1.2596 -0.441|N 0.9934 -0.1487 -0.2836|N 2.2307 -0.2141 -0.1807,1-2|N 3.3662 -0.2793 -0.0942,2-2|C -1.2001 0.6461 0.5062|C 0.3068 0.6107 0.7659,1-1,4-1|C -1.5557 1.4106 -0.7656,4-1|C -1.7589 -0.7657 0.4929,0-2,4-1|H -1.6817 1.1554 1.3505,4-1|H 0.5001 0.1391 1.7381,5-1|H 0.6997 1.6342 0.8099,5-1|H -1.1499 0.9233 -1.6587,6-1|H -2.6426 1.4685 -0.8909,6-1|H -1.1667 2.4333 -0.7273,6-1|H -1.5856 -1.3476 1.4154,7-1',
  '3-azido-2-methyl-propionic acid|C4H7N3O2|13116882|3d|16|15|O -2.2445 1.2814 -0.794|O -1.6533 0.6786 1.3121|N 1.2034 -0.0494 0.3092|N 2.4074 0.2227 0.1545,2-2|N 3.5121 0.4734 0.0207,3-2|C -0.9815 -0.7337 -0.5574|C 0.4616 -0.3736 -0.9112,2-1,5-1|C -1.0557 -1.9573 0.358,5-1|C -1.6495 0.458 0.1081,0-1,1-2,5-1|H -1.5355 -0.9685 -1.4746,5-1|H 0.4746 0.4893 -1.5889,6-1|H 0.9367 -1.2151 -1.4304,6-1|H -0.5588 -1.788 1.3192,7-1|H -2.0998 -2.2098 0.574,7-1|H -0.59 -2.8264 -0.1183,7-1|H -2.6683 2.0526 -0.3607,0-1',
  '3-azidoacrylic acid methyl ester|C4H5N3O2|4314522|3d|14|13|O -2.625 0.6372 -2.0E-4|O -1.5472 -1.4067 0.0010|N 2.0546 0.7985 -2.0E-4|N 3.0439 0.0434 -7.0E-4,2-2|N 3.9635 -0.633 -0.0012,3-2|C -1.5417 -0.1858 0.0015,0-1,1-2|C -0.3325 0.6655 0.0017,5-1|C -3.8967 -0.02 -0.0027,0-1|C 0.881 0.1009 8.0E-4,2-1,6-2|H -0.4509 1.7439 0.0020,6-1|H -4.6758 0.7469 -0.0039,7-1|H -4.008 -0.6327 0.8969,7-1|H -4.0047 -0.6321 -0.9032,7-1|H 0.9511 -0.9867 3.0E-4,8-1',
  '3-azidobut-1-ene|C4H7N3|13410820|3d|14|13|N -0.6464 -0.1903 0.6973|N -1.7278 -0.3348 0.1047,0-2|N -2.728 -0.4726 -0.4262,1-2|C 0.422 0.315 -0.172,0-1|C 0.3716 1.8375 -0.1547,3-1|C 1.7416 -0.1908 0.333,3-1|C 2.567 -0.9639 -0.3821,5-2|H 0.2727 -0.027 -1.2063,3-1|H -0.5835 2.2039 -0.5469,4-1|H 1.1711 2.2649 -0.77,4-1|H 0.4799 2.2323 0.8624,4-1|H 2.0383 0.0884 1.3414,5-1|H 3.5083 -1.2989 0.0397,6-1|H 2.3228 -1.2746 -1.3918,6-1',
  '3-azidobut-1-yne|C4H5N3|14359214|3d|12|11|N 0.5892 -0.3343 -0.5171|N 1.7625 -0.3517 -0.1029,0-2|N 2.84 -0.3716 0.271,1-2|C -0.3743 0.3743 0.326,0-1|C -0.4327 1.8297 -0.1073,3-1|C -1.6638 -0.2982 0.139,3-1|C -2.7209 -0.8482 -0.0086,5-3|H -0.0899 0.3173 1.3847,3-1|H -0.7023 1.9245 -1.1659,4-1|H -1.1764 2.384 0.4759,4-1|H 0.5377 2.3191 0.03,4-1|H -3.6584 -1.336 -0.1396,6-1',
  '3-azidobutan-2-ol|C4H9N3O|4522691|3d|17|16|O -2.1269 0.2857 -0.9288|N 0.7142 -0.1555 -0.5412|N 1.9041 -0.3073 -0.2192,1-2|N 2.9992 -0.4513 0.0657,2-2|C -0.1536 0.426 0.4916,1-1|C -1.5824 -0.1119 0.3274,0-1,4-1|C -0.0876 1.9435 0.3587,4-1|C -1.667 -1.6293 0.4459,5-1|H 0.2029 0.1439 1.492,4-1|H -2.2196 0.3316 1.1012,5-1|H -0.3726 2.2754 -0.6456,6-1|H 0.9289 2.3074 0.5448,6-1|H -0.7535 2.4268 1.081,6-1|H -2.7102 -1.9554 0.3709,7-1|H -1.1293 -2.1273 -0.3679,7-1|H -1.2625 -1.9763 1.4014,7-1|H -1.5495 -0.0704 -1.6257,0-1',
  '3-azidobutan-2-one|C4H7N3O|3027744|3d|15|14|O -1.5404 1.4214 -0.4654|N 0.8998 0.3806 -0.4395|N 2.039 0.2572 0.0434,1-2|N 3.0873 0.15 0.4802,2-2|C -0.1439 -0.4468 0.1722,1-1|C -0.2264 -1.7617 -0.5807,4-1|C -1.4509 0.3247 0.0871,0-2,4-1|C -2.6645 -0.3255 0.7028,6-1|H 0.0683 -0.6199 1.2349,4-1|H -0.9633 -2.4337 -0.1292,5-1|H -0.5186 -1.6037 -1.6252,5-1|H 0.7393 -2.2786 -0.5803,5-1|H -3.0236 -1.1294 0.0565,7-1|H -3.4569 0.4191 0.8205,7-1|H -2.4139 -0.7176 1.6917,7-1',
  '3-azidobutane-1,2,4-triol|C4H9N3O3|15089061|3d|19|18|O 1.4405 -1.5664 1.1034|O -2.3911 -1.4046 -0.6418|O 2.0968 1.28 -1.1077|N -0.7118 0.3225 0.8052|N -1.1487 1.4281 0.4533,3-2|N -1.5552 2.4494 0.1485,4-2|C -0.1846 -0.4679 -0.3189,3-1|C 1.3027 -0.7741 -0.0735,0-1,6-1|C -1.0246 -1.7411 -0.4255,1-1,6-1|C 2.176 0.474 0.0571,2-1,7-1|H -0.2868 0.0839 -1.2648,6-1|H 1.6712 -1.3744 -0.9139,7-1|H -0.6836 -2.3589 -1.2626,8-1|H -0.9726 -2.3345 0.4935,8-1|H 3.2224 0.1908 0.2175,9-1|H 1.8863 1.079 0.9226,9-1|H 1.0878 -1.0507 1.8488,0-1|H -2.883 -2.2406 -0.7097,1-1|H 2.3714 0.7318 -1.8623,2-1',
  '3-azidobutyraldehyde|C4H7N3O|16744412|3d|15|14|O 1.7766 -1.5492 -0.4269|N -0.7887 0.0432 0.7012|N -1.7642 -0.5304 0.189,1-2|N -2.6633 -1.0606 -0.2709,2-2|C 0.0989 0.7451 -0.2349,1-1|C 1.5165 0.7463 0.3332,4-1|C -0.4262 2.1642 -0.4094,4-1|C 2.2505 -0.5586 0.1186,0-2,5-1|H 0.0954 0.251 -1.216,4-1|H 1.5148 0.9557 1.4088,5-1|H 2.1218 1.5157 -0.1604,5-1|H -0.4531 2.6981 0.5471,6-1|H 0.2054 2.733 -1.0996,6-1|H -1.4446 2.1605 -0.813,6-1|H 3.2862 -0.575 0.5,7-1',
  '3-azidobutyric acid|C4H7N3O2|13807321|3d|16|15|O 2.929 0.3706 0.6583|O 1.4426 1.2634 -0.8112|N -0.9686 0.0662 0.6519|N -1.9496 0.7173 0.2555,2-2|N -2.851 1.3199 -0.0983,3-2|C -0.3921 -0.8699 -0.3211,2-1|C 1.1016 -0.9975 -0.031,5-1|C -1.1286 -2.1976 -0.1875,5-1|C 1.8167 0.3276 -0.1166,0-1,1-2,6-1|H -0.5242 -0.4903 -1.3437,5-1|H 1.2435 -1.3952 0.9817,6-1|H 1.576 -1.6851 -0.7393,6-1|H -1.0479 -2.5966 0.8298,7-1|H -2.1941 -2.0817 -0.413,7-1|H -0.7164 -2.9403 -0.8784,7-1|H 3.3873 1.2354 0.5931,0-1',
  '3-azidooxypropane-1,2-diol|C3H7N3O3|21118355|3d|16|15|O 1.5549 -1.3465 0.4167|O -0.8974 -0.0705 -0.1564|O 3.9118 -0.0837 -0.3167|N -2.0151 0.6534 0.2734,1-1|N -3.0748 0.065 -0.0026,3-2|N -4.0442 -0.4791 -0.2581,4-2|C 1.5138 -0.0847 -0.2538,0-1|C 0.2673 0.6685 0.1965,1-1,6-1|C 2.7837 0.6776 0.1011,2-1,6-1|H 1.4737 -0.3068 -1.3254,6-1|H 0.2287 1.654 -0.2826,7-1|H 0.2758 0.8004 1.2857,7-1|H 2.8675 0.8253 1.183,8-1|H 2.812 1.6501 -0.4001,8-1|H 1.5845 -1.1775 1.3739,0-1|H 4.704 0.4276 -0.079,2-1',
  '3-azidoprop-1-ene|C3H5N3|533456|3d|11|10|N 0.5603 0.5408 -0.0781|N 1.7247 0.102 -0.0917,0-2|N 2.7944 -0.294 -0.107,1-2|C -0.4631 -0.3815 0.4154,0-1|C -1.8093 0.2581 0.3048,3-1|C -2.8071 -0.2255 -0.4434,4-2|H -0.273 -0.6218 1.4684,3-1|H -0.4272 -1.3209 -0.1505,3-1|H -1.9813 1.1653 0.8783,4-1|H -3.7641 0.2837 -0.4777,5-1|H -2.6899 -1.1293 -1.0309,5-1',
  '3-azidoprop-1-yne|C3H3N3|13328518|3d|9|8|N 0.5042 0.447 -0.0067|N 1.7194 0.1721 -3.0E-4,0-2|N 2.8328 -0.0752 0.0055,1-2|C -0.4092 -0.6921 -0.0033,0-1|C -1.7654 -0.1468 6.0E-4,3-1|C -2.8818 0.2951 0.0042,4-3|H -0.2512 -1.3136 -0.892,3-1|H -0.2463 -1.313 0.8849,3-1|H -3.8719 0.6872 0.0075,5-1',
  '3-azidopropan-1-ol|C3H7N3O|10996974|3d|14|13|O 3.3128 0.4659 0.1016|N -0.9343 0.2403 0.3187|N -2.1547 0.2477 0.0759,1-2|N -3.2742 0.2608 -0.1426,2-2|C 1.2768 -0.7923 0.1955|C -0.1827 -0.8914 -0.2256,1-1,4-1|C 1.9563 0.469 -0.3235,0-1,4-1|H 1.8205 -1.6746 -0.1639,4-1|H 1.3554 -0.8172 1.2899,4-1|H -0.2559 -0.9021 -1.3199,5-1|H -0.6013 -1.8337 0.1482,5-1|H 1.9326 0.5168 -1.4169,6-1|H 1.4848 1.3726 0.0735,6-1|H 3.7394 -0.3186 -0.2832,0-1',
  '3-azidopropane-1,2-diol|C3H7N3O2|108212|3d|15|14|O -1.3348 -1.4097 -0.51|O -3.1134 0.7115 -0.2265|N 1.1176 0.0903 -0.3525|N 2.3473 0.1876 -0.1976,2-2|N 3.4765 0.2794 -0.065,3-2|C -1.1297 -0.4246 0.5032,0-1|C 0.3588 -0.3292 0.8301,2-1,5-1|C -1.7223 0.8946 0.0182,1-1,5-1|H -1.6791 -0.7701 1.386,5-1|H 0.515 0.3818 1.6503,6-1|H 0.7192 -1.3135 1.1541,6-1|H -1.5989 1.6806 0.7695,7-1|H -1.2676 1.2174 -0.9237,7-1|H -0.8223 -1.1407 -1.2917,0-1|H -3.4641 1.5668 -0.5286,1-1',
  '3-azidopropionaldehyde|C3H5N3O|10898654|3d|12|11|O 2.7494 -1.0207 -0.0167|N -1.195 0.6703 -0.0231|N -2.2355 -0.0105 8.0E-4,1-2|N -3.1945 -0.6276 0.0229,2-2|C 1.2346 0.8804 0.0048|C 0.0605 -0.0847 -0.0231,1-1,4-1|C 2.5805 0.1927 0.0344,0-2,4-1|H 1.2137 1.5323 -0.8755,4-1|H 1.1741 1.5219 0.8913,4-1|H 0.1176 -0.7171 -0.9179,5-1|H 0.1017 -0.747 0.8509,5-1|H 3.447 0.8736 0.0968,6-1',
  '3-azidopropionamide|C3H6N4O|20554444|3d|14|13|O 2.1709 1.3536 -0.0038|N -1.5959 -0.6744 -0.0048|N 3.2502 -0.6762 -0.0046|N -2.6906 -0.084 -0.0029,1-2|N -3.6986 0.45 -0.0014,3-2|C 0.8436 -0.6799 0.0047|C -0.4091 0.184 0.0113,1-1,5-1|C 2.1295 0.1268 0.0015,0-2,2-1,5-1|H 0.8491 -1.3334 0.8857,5-1|H 0.8432 -1.3281 -0.8803,5-1|H -0.4119 0.8442 -0.8651,6-1|H -0.4177 0.8214 0.9044,6-1|H 3.1918 -1.6895 -0.0027,2-1|H 4.1811 -0.2727 -0.0099,2-1',
  '3-azidopropionic acid methyl ester|C4H7N3O2|11194346|3d|16|15|O -2.4451 0.1731 0.5824|O -1.1823 -0.7018 -1.1386|N 1.4831 -0.0661 0.4413|N 2.6695 -0.377 0.2352,2-2|N 3.7571 -0.6685 0.0524,3-2|C -0.4807 1.3213 0.0202|C 0.9753 1.0629 -0.3426,2-1,5-1|C -1.3789 0.1385 -0.2717,0-1,1-2,5-1|C -3.3981 -0.8825 0.4215,0-1|H -0.5411 1.5514 1.0909,5-1|H -0.8631 2.1811 -0.5398,5-1|H 1.5664 1.9622 -0.132,6-1|H 1.0632 0.8431 -1.4137,6-1|H -2.9233 -1.8518 0.6012,8-1|H -3.8376 -0.8465 -0.5798,8-1|H -4.1925 -0.7388 1.1587,8-1',
  '3-azidopropionic acid|C3H5N3O2|155604|3d|13|12|O 3.2368 -0.6338 0.0506|O 2.1265 1.3477 -0.0215|N -1.5862 -0.6809 -0.0252|N -2.6749 -0.0801 0.0047,2-2|N -3.6774 0.4633 0.0315,3-2|C 0.8532 -0.7054 -0.0418|C -0.3909 0.1655 -0.0010,2-1,5-1|C 2.1129 0.1238 0.0026,0-1,1-2,5-1|H 0.8643 -1.3026 -0.9602,5-1|H 0.8574 -1.3864 0.8167,5-1|H -0.3886 0.7812 0.9075,6-1|H -0.4002 0.8476 -0.8607,6-1|H 4.0487 -0.0837 0.0694,0-1',
  '3-azidopropionyl chloride|C3H4ClN3O|12161722|3d|12|11|Cl -3.5214 0.792 0.0095|O -2.0845 -1.434 0.0037|N 1.6138 0.6853 0.0025|N 2.7222 0.1209 0.0037,2-2|N 3.7425 -0.389 0.0046,3-2|C -0.8263 0.633 -0.0088|C 0.4476 -0.2012 -0.0115,2-1,5-1|C -2.0939 -0.2071 -0.0036,0-1,1-2,5-1|H -0.8372 1.2787 0.8775,5-1|H -0.8424 1.2775 -0.896,5-1|H 0.4655 -0.8579 0.8674,6-1|H 0.4723 -0.8413 -0.9023,6-1',
  '3-azidopropylamine|C3H8N4|150110|3d|15|14|N 3.3401 -0.4972 0.0883|N -0.9378 -0.2162 0.3457|N -2.1527 -0.2524 0.0793,1-2|N -3.2671 -0.2922 -0.1608,2-2|C 1.2734 0.8182 0.1836|C 1.9374 -0.4678 -0.3112,0-1,4-1|C -0.1933 0.9076 -0.2249,1-1,4-1|H 1.8039 1.6906 -0.2177,4-1|H 1.3464 0.8719 1.2776,4-1|H 1.4393 -1.3512 0.1008,5-1|H 1.8745 -0.5332 -1.4027,5-1|H -0.6107 1.8551 0.1366,6-1|H -0.276 0.8997 -1.3187,6-1|H 3.4085 -0.4251 1.1029,0-1|H 3.8191 0.3225 -0.283,0-1',
  '3-bromoprop-1-ene|C3H5Br|7841|3d|9|8|Br 2.0239 -0.4356 -0.0444|C 0.4703 0.7299 -0.1382,0-1|C -0.6974 0.0086 0.4393,1-1|C -1.7967 -0.3029 -0.2567,2-2|H 0.3387 0.9958 -1.1905,1-1|H 0.7057 1.6276 0.4388,1-1|H -0.6597 -0.2581 1.4927,2-1|H -2.6215 -0.8198 0.2215,3-1|H -1.8936 -0.0512 -1.307,3-1',
  '3-bromoprop-1-yne|C3H3Br|7842|3d|7|6|Br 1.9947 0.5315 0|C 0.5644 -0.7889 0,0-1|C -0.7408 -0.1362 1.0E-4,1-1|C -1.8182 0.3937 -1.0E-4,2-3|H 0.7122 -1.4044 -0.891,1-1|H 0.7124 -1.4046 0.8906,1-1|H -2.7738 0.8639 -2.0E-4,3-1',
  '3-bromoprop-2-ynylamine|C3H4BrN|16005116|3d|9|8|Br 2.9363 0.258 -1.0E-4|N -2.3311 0.676 0|C -1.5572 -0.5592 -1.0E-4,1-1|C -0.1148 -0.294 1.0E-4,2-1|C 1.0668 -0.0809 0,0-1,3-3|H -1.8229 -1.143 -0.8877,2-1|H -1.8294 -1.1572 0.8761,2-1|H -2.1658 1.1842 0.8684,1-1|H -3.3251 0.4504 -0.0079,1-1',
  '3-bromopropiolonitrile|C3BrN|137830|3d|5|4|Br -3.021 2.0E-4 -1.0E-4|N 2.6114 2.0E-4 -1.0E-4|C 0.0792 -3.0E-4 0|C -1.1208 -2.0E-4 1.0E-4,0-1,2-3|C 1.4513 0 0,1-3,2-1',
  '3-bromopropionamidine|C3H7BrN2|4176844|3d|13|12|Br -3.0769 0.0341 -0.0841|N 1.7523 1.1898 0.1185|N 1.706 -1.1705 0.1077|C -0.2826 -0.0048 -0.6058|C -1.245 -0.0298 0.5658,0-1,3-1|C 1.1462 -0.0188 -0.1021,1-1,2-2,3-1|H -0.4352 0.895 -1.2142,3-1|H -0.4456 -0.8657 -1.2654,3-1|H -1.1132 0.833 1.2251,4-1|H -1.1494 -0.9454 1.1566,4-1|H 2.705 1.241 0.4628,1-1|H 1.2731 2.0685 -0.047,1-1|H 1.0624 -1.9366 -0.1151,2-1',
  '3-bromopropionitrile|C3H4BrN|17020|3d|9|8|Br -2.8412 0.0694 0.0299|N 2.4827 -0.221 0.0214|C -0.0201 0.5887 -0.024|C -0.9999 -0.572 -0.029,0-1,2-1|C 1.3784 0.1348 0.0017,1-3,2-1|H -0.2027 1.2291 0.8476,2-1|H -0.1817 1.217 -0.9083,2-1|H -0.8724 -1.2184 0.8448,3-1|H -0.9094 -1.1795 -0.9346,3-1',
  '3-bromopropylamine|C3H8BrN|78702|3d|13|12|Br -2.7877 -0.4034 -0.0115|N 2.5058 -0.4193 -0.0049|C 0.0575 -0.3007 0.0199|C 1.3649 0.4888 -0.0099,1-1,2-1|C -1.1405 0.6346 0.0065,0-1,2-1|H 0.0128 -0.9748 -0.8456,2-1|H 0.0258 -0.9352 0.9152,2-1|H 1.4277 1.1462 0.8638,3-1|H 1.4074 1.1185 -0.9055,3-1|H -1.16 1.2628 -0.8884,4-1|H -1.177 1.2665 0.8981,4-1|H 3.3674 0.1203 -0.0766,1-1|H 2.4732 -1.0164 -0.8303,1-1',
  '3-carbamoyl-1,1-dichloro-urea|C2H3Cl2N3O2|19772691|3d|12|11|Cl 1.8407 -1.9441 1.0E-4|Cl 3.2213 0.6458 0|O 0.3876 1.6585 0|O -2.3586 1.0962 1.0E-4|N -0.5974 -0.4385 0|N 1.7328 -0.2252 0,0-1,1-1|N -2.7834 -1.162 -1.0E-4|C 0.5013 0.4306 0,2-2,4-1,5-1|C -1.9442 -0.0613 0,3-2,4-1,6-1|H -0.3957 -1.434 0,4-1|H -2.4211 -2.1095 -1.0E-4,6-1|H -3.792 -1.0529 -1.0E-4,6-1',
  '3-carbamoyl-1,1-dimethyl-urea|C4H9N3O2|351624|3d|18|17|O -0.3811 -1.6331 0.0116|O 2.3331 -1.0755 -0.0096|N -1.7746 0.2275 2.0E-4|N 0.5777 0.4692 0.0061|N 2.7687 1.1801 -0.0025|C -0.517 -0.4063 0.014,0-2,2-1,3-1|C -3.0206 -0.5275 -0.0179,2-1|C -1.9095 1.682 0.0032,2-1|C 1.9233 0.0836 -0.0051,1-2,3-1,4-1|H -2.8301 -1.6036 -0.022,6-1|H -3.582 -0.2604 -0.9178,6-1|H -3.6017 -0.2707 0.8725,6-1|H -2.9653 1.9687 0.0146,7-1|H -1.4405 2.09 -0.897,7-1|H -1.423 2.0902 0.8941,7-1|H 0.4131 1.469 0.0071,3-1|H 3.7766 1.0651 -0.0071,4-1|H 2.4126 2.1299 0.0024,4-1',
  '3-carbamoyl-1-ethyl-1-nitroso-urea|C4H8N4O3|36293|3d|19|18|O 0.3353 -1.6947 0.331|O 2.9955 -0.991 0.0206|O -2.5876 1.8525 0.0924|N -1.1803 0.0551 0.2192|N 1.1462 0.4406 -0.0203|N -1.3987 1.5193 0.0414,2-2,3-1|N 3.2783 1.2657 -0.3023|C -2.3426 -0.7994 0.4267,3-1|C -2.8722 -1.2934 -0.9059,7-1|C 0.1156 -0.488 0.1876,0-2,3-1,4-1|C 2.5105 0.1333 -0.0902,1-2,4-1,6-1|H -2.0431 -1.6631 1.0314,7-1|H -3.117 -0.2728 0.9942,7-1|H -3.1942 -0.4608 -1.5399,8-1|H -2.1073 -1.8532 -1.4545,8-1|H -3.731 -1.9541 -0.7514,8-1|H 0.9108 1.4207 -0.1322,4-1|H 2.8608 2.186 -0.3912,6-1|H 4.2885 1.2081 -0.3761,6-1',
  '3-carbamoyl-1-methyl-1-nitroso-urea|C3H6N4O3|26311|3d|16|15|O 0.2674 -1.821 7.0E-4|O 2.829 -0.769 -8.0E-4|O -3.0672 1.3512 -4.0E-4|N -1.4508 -0.2657 1.0E-4|N 0.817 0.4238 0|N -1.8445 1.1724 2.0E-4,2-2,3-1|N 2.8385 1.5282 6.0E-4|C -0.0964 -0.6408 6.0E-4,0-2,3-1,4-1|C -2.5041 -1.2731 -5.0E-4,3-1|C 2.2111 0.2939 -7.0E-4,1-2,4-1,6-1|H 0.4648 1.3748 2.0E-4,4-1|H -2.0898 -2.2846 -5.0E-4,8-1|H -3.1188 -1.1474 -0.8969,8-1|H -3.1195 -1.1477 0.8955,8-1|H 2.3122 2.3954 9.0E-4,6-1|H 3.8503 1.6022 8.0E-4,6-1',
  '3-chloro-1,1,1,2-tetrafluoro-butane|C4H5ClF4|21459290|3d|14|13|Cl 1.5445 -1.5117 -0.7049|F 0.3448 1.334 -0.9639|F -2.1726 0.8085 -0.1933|F -1.1729 -1.0218 -0.8192|F -1.5019 -0.6276 1.3023|C 0.142 0.6747 0.2114,1-1|C 1.3566 -0.2112 0.5095,0-1,5-1|C -1.1811 -0.0563 0.121,2-1,3-1,4-1,5-1|C 2.6406 0.6114 0.537,6-1|H 0.0608 1.4441 0.9875,5-1|H 1.2207 -0.7063 1.4768,6-1|H 2.8388 1.0869 -0.4299,8-1|H 3.503 -0.0154 0.7892,8-1|H 2.5755 1.4016 1.2926,8-1',
  '3-chloro-1,1,1,3-tetrafluoro-butane|C4H5ClF4|22027026|3d|14|13|Cl 1.4461 1.6647 0.0796|F 1.2459 -0.6316 1.2052|F -2.394 -0.5212 -0.7274|F -1.3615 -0.4675 1.1967|F -1.3767 1.2937 -0.0796|C -0.0226 -0.5032 -0.7736|C 1.2703 -0.106 -0.052,0-1,1-1,5-1|C -1.3005 -0.0573 -0.0861,2-1,3-1,4-1,5-1|C 2.4929 -0.6718 -0.7628,6-1|H -0.0165 -0.1184 -1.8006,5-1|H -0.0591 -1.5974 -0.8454,5-1|H 3.4096 -0.4322 -0.2126,8-1|H 2.5868 -0.2875 -1.7839,8-1|H 2.4361 -1.7648 -0.8105,8-1',
  '3-chloro-1,1,1,3-tetrafluoro-propane|C3H3ClF4|2782294|3d|11|10|Cl 2.9083 0.7474 0.0979|F -2.1374 0.7948 0.6014|F -1.2036 -1.1698 0.4607|F -1.3618 0.096 -1.3128|F 1.3685 -1.2968 0.1104|C 0.2044 0.7328 0.3449|C -1.1338 0.1031 0.0177,1-1,2-1,3-1,5-1|C 1.3554 -0.0076 -0.3201,0-1,4-1,5-1|H 0.3319 0.7168 1.4337,5-1|H 0.1956 1.7818 0.0275,5-1|H 1.2597 -0.0122 -1.4097,7-1',
  '3-chloro-1,1,1-trifluoro-propane|C3H4ClF3|10000|3d|11|10|Cl -3.1442 -0.2334 0.0045|F 1.8745 -1.0226 -9.0E-4|F 1.1693 0.7424 1.076|F 1.1284 0.7042 -1.1039|C -0.4576 -0.6201 0.028|C 0.9426 -0.0462 0.0043,1-1,2-1,3-1,4-1|C -1.513 0.4758 -0.0080,0-1,4-1|H -0.5785 -1.23 0.9309,4-1|H -0.5823 -1.2885 -0.8321,4-1|H -1.4238 1.0831 -0.9137,6-1|H -1.4303 1.1338 0.8622,6-1',
  '3-chloro-1,1,2,2-tetrafluoro-propane|C3H3ClF4|120319|3d|11|10|Cl -2.8476 -0.2504 0.0625|F -0.4264 1.4462 -0.5028|F -0.1983 0.2825 1.3297|F 2.1179 0.6935 0.0142|F 1.5431 -1.4049 0.083|C -0.1697 0.2027 -0.0247,1-1,2-1|C 1.2186 -0.2063 -0.4583,3-1,4-1,5-1|C -1.2376 -0.7634 -0.5035,0-1,5-1|H 1.3235 -0.2582 -1.5455,6-1|H -1.067 -1.7697 -0.111,7-1|H -1.2761 -0.8012 -1.5958,7-1',
  '3-chloro-1,1,2,3-tetrafluoro-butane|C4H5ClF4|21459244|3d|14|13|Cl -2.4384 -1.0374 0.083|F 0.3923 -1.5482 -0.3948|F -1.0196 0.6634 -1.2016|F 1.577 0.7857 -0.9705|F 2.5199 -0.2949 0.6676|C 0.195 -0.4899 0.4483,1-1|C -1.1257 0.18 0.0678,0-1,2-1,5-1|C 1.4109 0.4066 0.3198,3-1,4-1,5-1|C -1.5114 1.3348 0.9805,6-1|H 0.1495 -0.9006 1.4631,5-1|H 1.3598 1.2977 0.9497,7-1|H -2.476 1.7605 0.6818,8-1|H -1.5795 1.0211 2.0272,8-1|H -0.7858 2.1511 0.9089,8-1',
  '3-chloro-1,1,2,3-tetrafluoro-prop-1-ene|C3HClF4|22356483|3d|9|8|Cl -2.4237 0.583 0.7369|F -1.2779 -1.4551 -0.3047|F 0.2119 1.8308 -0.3349|F 2.3713 0.413 0.266|F 1.1177 -1.552 0.1895|C -1.2705 -0.1001 -0.4283,0-1,1-1|C 0.0837 0.4884 -0.2072,2-1,5-1|C 1.1875 -0.2081 0.0827,3-1,4-1,6-2|H -1.6251 0.1431 -1.4338,5-1',
  '3-chloro-1,1,2-trifluoro-butane|C4H6ClF3|21459315|3d|14|13|Cl -2.596 0.8667 0.048|F 0.2335 1.5592 0.1771|F 2.3326 0.1553 -0.754|F 1.5662 -0.5381 1.1633|C 0.0248 0.3314 -0.3879,1-1|C -1.2255 -0.2757 0.2519,0-1,4-1|C 1.2873 -0.4761 -0.1616,2-1,3-1,4-1|C -1.6228 -1.6225 -0.3368,5-1|H -0.1191 0.4972 -1.4613,4-1|H -1.081 -0.3699 1.3332,5-1|H 1.2307 -1.4907 -0.5626,6-1|H -1.7673 -1.5587 -1.4208,7-1|H -2.5556 -1.9863 0.1082,7-1|H -0.8573 -2.3799 -0.1422,7-1',
  '3-chloro-1,1,2-trifluoro-propane|C3H4ClF3|14226152|3d|11|10|Cl 2.9081 -0.0543 0.1117|F 0.2365 -1.0831 -0.8077|F -2.099 -0.6495 0.481|F -1.4163 1.0388 -0.7139|C 0.2145 -0.3094 0.3154,1-1|C -1.1575 0.324 0.4083,2-1,3-1,4-1|C 1.3137 0.7334 0.2053,0-1,4-1|H 0.376 -0.9747 1.1699,4-1|H -1.2614 0.9786 1.2782,5-1|H 1.3204 1.4017 1.0711,6-1|H 1.2012 1.3286 -0.7056,6-1',
  '3-chloro-1,1,3,3-tetrafluoro-2-methyl-prop-1-ene|C4H3ClF4|21459257|3d|12|11|Cl -1.7752 0.3901 -1.5207|F -1.111 1.2547 0.7939|F -1.9391 -0.7487 0.7719|F 1.2951 1.5985 0.0197|F 2.6094 -0.3195 -0.0706|C 0.2785 -0.5055 -0.0090|C -1.1014 0.0856 0.0958,0-1,1-1,2-1,5-1|C 0.3567 -2.0072 -0.0569,5-1|C 1.3869 0.2518 -0.024,3-1,4-1,5-2|H -0.0539 -2.439 0.8616,7-1|H 1.3846 -2.369 -0.1621,7-1|H -0.2155 -2.3907 -0.9079,7-1',
  '3-chloro-1,1,3,3-tetrafluoro-prop-1-ene|C3HClF4|521001|3d|9|8|Cl -2.0741 -0.7727 1.1555|F -0.9669 1.3096 0.1579|F -1.702 -0.1278 -1.2958|F 2.581 -0.8194 -0.0713|F 1.5175 1.225 0.2883|C -1.0657 -0.0225 -0.0979,0-1,1-1,2-1|C 0.2647 -0.6969 -0.1556,5-1|C 1.4455 -0.0952 0.0189,3-1,4-1,6-2|H 0.2663 -1.7613 -0.38,6-1',
  '3-chloro-1,1,3-trifluoro-2-methyl-prop-1-ene|C4H4ClF3|21459220|3d|12|11|Cl -2.1756 -0.2911 -1.1616|F -1.4563 1.0079 0.9208|F 0.7306 1.67 -0.2457|F 2.39 0.039 -0.2491|C 0.1664 -0.561 0.1601|C -1.2855 -0.2293 0.3764,0-1,1-1,4-1|C 0.5413 -2.0102 0.3123,4-1|C 1.0893 0.3747 -0.1132,2-1,3-1,4-2|H -1.751 -0.9404 1.0653,5-1|H 0.3035 -2.3589 1.3225,6-1|H 1.6085 -2.1863 0.1431,6-1|H -0.0125 -2.623 -0.4063,6-1',
  '3-chloro-1,1,3-trifluoro-but-1-ene|C4H4ClF3|18671004|3d|12|11|Cl -2.0021 -0.7432 -1.2653|F -0.9369 1.3134 -0.18|F 2.6067 -0.8031 0.087|F 1.5043 1.2258 -0.2412|C -1.0634 -0.0206 0.0735,0-1,1-1|C -1.8382 -0.1683 1.3756,4-1|C 0.2721 -0.7022 0.1503,4-1|C 1.4575 -0.1017 0,2-1,3-1,6-2|H -2.8041 0.3455 1.3129,5-1|H -2.019 -1.2175 1.6341,5-1|H -1.2912 0.2976 2.2033,5-1|H 0.2719 -1.7722 0.3489,6-1',
  '3-chloro-1,1-difluoro-but-1-ene|C4H5ClF2|21459243|3d|12|11|Cl 2.1332 -1.3781 0.0581|F -2.3995 -0.0732 0.8233|F -1.4876 0.0098 -1.3234|C 1.1734 0.0996 -0.2472,0-1|C 1.9952 1.3274 0.1231,3-1|C -0.0949 0.0267 0.5505,3-1|C -1.3198 -0.0122 0.0156,1-1,2-1,5-2|H 0.9661 0.1171 -1.3223,3-1|H 2.2706 1.3289 1.1842,4-1|H 1.4323 2.2461 -0.0763,4-1|H 2.9188 1.3716 -0.4645,4-1|H -0.0089 0.0091 1.6348,5-1',
  '3-chloro-1,1-difluoro-propane|C3H5ClF2|120211|3d|11|10|Cl 2.3266 0.1852 0.8183|F -2.011 -0.6069 0.419|F -1.1017 1.2286 -0.3131|C 0.1313 -0.7653 -0.5181|C -0.8317 0.0584 0.3169,1-1,2-1,3-1|C 1.4864 -0.1 -0.723,0-1,3-1|H 0.2585 -1.7511 -0.0552,3-1|H -0.3214 -0.9434 -1.5007,3-1|H -0.4726 0.2715 1.3263,4-1|H 2.1315 -0.7341 -1.3384,5-1|H 1.3762 0.8659 -1.2252,5-1',
  '3-chloro-1,1-dimethyl-urea|C3H7ClN2O|49853759|2d|14|13|Cl 2.0 -0.25|O 3.732 -1.25|N 4.5981 0.25|N 2.866 0.25,0-1|C 5.4641 -0.25,2-1|C 4.5981 1.25,2-1|C 3.732 -0.25,1-2,2-1,3-1|H 5.1541 -0.7869,4-1|H 6.001 -0.56,4-1|H 5.7741 0.2869,4-1|H 5.2181 1.25,5-1|H 4.5981 1.87,5-1|H 3.9781 1.25,5-1|H 2.866 0.87,3-1',
  '3-chloro-1,2,3-trifluoro-butane|C4H6ClF3|21459226|3d|14|13|Cl -1.3381 0.1017 -1.6464|F 0.7429 1.4849 0.0579|F -1.7263 0.812 0.7802|F 2.747 -0.3151 0.0956|C 0.4885 0.1853 0.4009,1-1|C -0.9813 -0.104 0.092,0-1,2-1,4-1|C 1.5027 -0.6805 -0.324,3-1,4-1|C -1.4353 -1.4843 0.5438,5-1|H 0.661 0.1279 1.481,4-1|H 1.3768 -1.7427 -0.1012,6-1|H 1.4779 -0.5273 -1.4056,6-1|H -2.5176 -1.5969 0.4137,7-1|H -1.2344 -1.6214 1.6119,7-1|H -0.937 -2.2883 -0.0065,7-1',
  '3-chloro-1-(chlorocarbamoyl)-1-methyl-urea|C3H5Cl2N3O2|21445928|3d|15|14|Cl -2.8401 1.8343 0.4361|Cl 2.8462 1.838 -0.4093|O -2.2222 -0.8138 -0.7726|O 2.2158 -0.8287 0.7433|N -0.0031 -0.92 -0.016|N -1.377 0.9313 0.4818,0-1|N 1.3777 0.9442 -0.4737,1-1|C 0.0057 -2.3783 0.0352,4-1|C -1.2878 -0.3024 -0.1507,2-2,4-1,5-1|C 1.2849 -0.3046 0.1258,3-2,4-1,6-1|H 0.7531 -2.7566 -0.6693,7-1|H -0.9719 -2.8069 -0.1988,7-1|H 0.2964 -2.6879 1.0443,7-1|H -0.5978 1.3141 1.0066,5-1|H 0.6008 1.3416 -0.9913,6-1',
  '3-chloro-1-ethyl-1-nitroso-urea|C3H6ClN3O2|23356054|3d|15|14|Cl -3.4219 -0.3378 0.2636|O -1.192 1.5034 -0.3317|O 2.0961 -1.7006 -0.0446|N 0.5118 -0.0601 -0.2026|N 0.8824 -1.4841 0.0403,2-2,3-1|N -1.736 -0.6784 0.1562,0-1|C 1.5727 0.8934 -0.5017,3-1|C 2.1208 1.5273 0.76,6-1|C -0.8339 0.3369 -0.1395,1-2,3-1,5-1|H 2.3685 0.4146 -1.0822,6-1|H 1.1585 1.6839 -1.1385,6-1|H 1.3326 2.0439 1.318,7-1|H 2.5593 0.7749 1.4236,7-1|H 2.8978 2.2575 0.5132,7-1|H -1.4548 -1.6388 0.3167,5-1',
  '3-chloro-1-methoxy-1-methyl-urea|C3H7ClN2O2|20291515|3d|15|14|Cl -2.9536 0.7578 0.012|O 1.4538 0.842 -0.5514|O -1.0869 -1.5404 0.323|N 0.8183 -0.3617 -0.1869,1-1|N -1.2488 0.6997 -0.2008,0-1|C 1.7473 -1.4657 -0.0329,3-1|C -0.5464 -0.4784 0.0039,2-2,3-1,4-1|C 1.8163 1.5468 0.6331,1-1|H 2.3404 -1.5553 -0.9473,5-1|H 1.2173 -2.4039 0.1494,5-1|H 2.4118 -1.2637 0.811,5-1|H 2.1628 2.5419 0.3405,7-1|H 2.6366 1.0376 1.1474,7-1|H 0.9641 1.6658 1.3096,7-1|H -0.7729 1.5491 -0.486,4-1',
  '3-chloro-2-(chloromethyl)prop-1-ene|C4H6Cl2|15859|3d|12|11|Cl -1.985 -1.1635 0.3917|Cl 1.9847 -1.1638 -0.3918|C 1.0E-4 0.6327 0|C -1.0621 -0.1403 -0.7321,0-1,2-1|C 1.062 -0.1406 0.7322,1-1,2-1|C 3.0E-4 1.9756 0,2-2|H -1.7822 0.5213 -1.2246,3-1|H -0.6319 -0.7842 -1.5043,3-1|H 1.7822 0.5206 1.2248,4-1|H 0.6314 -0.7846 1.5042,4-1|H 0.7627 2.5411 0.5255,5-1|H -0.7619 2.5414 -0.5254,5-1',
  '3-chloro-2-[chloro(difluoro)methyl]-3,3-difluoro-prop-1-ene|C4H2Cl2F4|285484|3d|12|11|Cl -1.9669 0.4648 -1.4793|Cl 1.9665 0.4654 1.4793|F -2.2162 -0.5562 0.8532|F -1.0933 1.2974 0.7834|F 2.2163 -0.5566 -0.8529|F 1.0936 1.2971 -0.784|C 1.0E-4 -0.6551 0|C -1.284 0.121 0.1261,0-1,2-1,3-1,6-1|C 1.284 0.1208 -0.1261,1-1,4-1,5-1,6-1|C -1.0E-4 -1.9985 3.0E-4,6-2|H 0.9218 -2.5637 -0.0868,9-1|H -0.9221 -2.5636 0.0876,9-1',
  '3-chloro-2-chlorosyl-prop-1-ene|C3H4Cl2O|20654858|2d|10|9|Cl 4.5981 0.75|Cl 2.0 0.25|O 5.4641 0.25,0-2|C 2.866 0.75,1-1|C 3.732 0.25,0-1,3-1|C 3.732 -0.75,4-2|H 3.2646 1.225,3-1|H 2.4675 1.225,3-1|H 3.1951 -1.06,5-1|H 4.269 -1.06,5-1',
  '3-chloro-2-fluoro-prop-1-ene|C3H4ClF|80320|3d|9|8|Cl 2.084 0.0572 0.416|F -0.7396 1.3154 -0.0636|C 0.7537 -0.5426 -0.5964,0-1|C -0.5478 -0.0242 -0.0859,1-1,2-1|C -1.5503 -0.8058 0.3299,3-2|H 0.7985 -1.6358 -0.5943,2-1|H 0.9236 -0.1913 -1.6181,2-1|H -2.4782 -0.3684 0.6815,4-1|H -1.4653 -1.8868 0.3281,4-1',
  '3-chloro-2-hydroperoxy-propan-1-ol|C3H7ClO3|21895920|3d|14|13|Cl -1.7759 -1.5593 0.5774|O 1.215 -0.7912 0.2086|O -1.089 2.0215 -0.1052|O 2.4779 -0.1024 0.016,1-1|C 0.2403 0.0488 -0.41,1-1|C -0.1164 1.1967 0.5302,2-1,4-1|C -0.952 -0.814 -0.8171,0-1,4-1|H 0.6548 0.4611 -1.3404,4-1|H -0.5078 0.8418 1.4888,5-1|H 0.766 1.8076 0.748,5-1|H -1.6972 -0.2334 -1.3686,6-1|H -0.6198 -1.6407 -1.453,6-1|H -1.2912 2.7471 0.5098,2-1|H 2.5589 0.2163 0.9311,3-1',
  '3-chloro-2-hydroxy-propionaldehyde|C3H5ClO2|129655|3d|11|10|Cl 2.6666 0.0262 0.0395|O -0.0443 -1.3706 0.0736|O -2.3089 0.0526 0.3146|C -0.0091 -0.0562 -0.4515,1-1|C 1.0565 0.7549 0.27,0-1,3-1|C -1.3608 0.5931 -0.2462,2-2,3-1|H 0.1908 -0.107 -1.5272,3-1|H 1.0957 1.7852 -0.0967,4-1|H 0.8727 0.7775 1.3491,4-1|H -1.4611 1.6131 -0.6562,5-1|H -0.6731 -1.8837 -0.4624,1-1',
  '3-chloro-2-hydroxy-propionamide|C3H6ClNO2|21555044|3d|13|12|Cl -1.9414 -0.7972 1.0168|O -0.5866 1.6938 -0.1952|O 1.5324 0.5226 0.9855|N 1.5329 -1.252 -0.4742|C -0.1921 0.4341 -0.7136,1-1|C -1.3769 -0.5264 -0.6552,0-1,4-1|C 1.0317 -0.0749 0.0358,2-2,3-1,4-1|H 0.0914 0.5827 -1.7625,4-1|H -2.2288 -0.1085 -1.2004,5-1|H -1.1378 -1.5044 -1.0818,5-1|H 0.1381 2.3199 -0.3642,1-1|H 1.1262 -1.716 -1.2797,3-1|H 2.3507 -1.6902 -0.0635,3-1',
  '3-chloro-2-hydroxy-propionic acid|C3H5ClO3|92899|3d|12|11|Cl -2.8732 0.3099 -0.0193|O -0.4773 -1.5531 0.193|O 1.5621 1.3968 0.2542|O 1.9826 -0.7269 -0.427|C -0.2297 -0.1712 0.4166,1-1|C -1.1765 0.642 -0.4555,0-1,4-1|C 1.2119 0.1025 0.038,2-1,3-2,4-1|H -0.3682 0.0391 1.4826,4-1|H -1.0649 0.3796 -1.5125,5-1|H -1.0101 1.7175 -0.3452,5-1|H 0.0688 -2.0537 0.8231,1-1|H 2.4931 1.5712 -0.0013,2-1',
  '3-chloro-2-hydroxy-propionitrile|C3H4ClNO|94451|3d|10|9|Cl 2.6588 0.3536 -0.0777|O 0.2432 -1.5151 0.191|N -2.489 0.4486 0.0958|C 0.0103 -0.2249 -0.3663,1-1|C 0.9625 0.7865 0.2641,0-1,3-1|C -1.3858 0.1513 -0.1069,2-3,3-1|H 0.1875 -0.286 -1.4462,3-1|H 0.7916 1.797 -0.1206,4-1|H 0.8591 0.8048 1.3542,4-1|H -0.3206 -2.1489 -0.2851,1-1',
  '3-chloro-2-hydroxy-propionyl chloride|C3H4Cl2O2|22644546|3d|11|10|Cl -1.8981 -0.876 -1.0586|Cl 1.8401 -1.3577 0.398|O -0.7725 1.6321 0.3839|O 1.3719 0.8478 -0.9917|C -0.2357 0.3668 0.7432,2-1|C -1.3145 -0.705 0.6195,0-1,4-1|C 1.0089 0.092 -0.0943,1-1,3-2,4-1|H 0.0806 0.4488 1.7891,4-1|H -0.9635 -1.6873 0.9464,5-1|H -2.1879 -0.4319 1.2196,5-1|H -1.1314 1.5564 -0.5169,2-1',
  '3-chloro-2-keto-propionaldehyde|C3H3ClO2|12759915|3d|9|8|Cl -2.6556 0.0943 -0.0097|O 0.0166 1.2822 0.0053|O 2.3948 0.0385 -0.0051|C -1.1599 -0.853 0.0087,0-1|C 0.0326 0.061 0.0033,1-2,3-1|C 1.3715 -0.6231 -0.0025,2-2,4-1|H -1.1454 -1.4861 -0.8818,3-1|H -1.1528 -1.4656 0.9135,3-1|H 1.3403 -1.7239 -0.0027,5-1',
  '3-chloro-2-keto-propionaldoxime|C3H4ClNO2|6815174|3d|11|10|Cl -3.148 -0.1369 -0.1574|O -0.6391 1.3516 0.1012|O 3.0645 -0.3742 -0.0244|N 1.87 0.3102 -0.2607,2-1|C -1.5628 -0.906 0.0151,0-1|C -0.4889 0.1399 0.1002,1-2,4-1|C 0.9043 -0.3846 0.2259,3-2,5-1|H -1.393 -1.5412 -0.8577,4-1|H -1.5706 -1.5057 0.9286,4-1|H 1.0155 -1.3516 0.7443,6-1|H 3.7162 0.2262 -0.4242,2-1',
  '3-chloro-2-keto-propionic acid|C3H3ClO3|151137|3d|10|9|Cl -2.8792 0.0906 0.0048|O 2.0397 -0.8334 0.0088|O -0.3991 -1.4545 -0.0158|O 1.5071 1.398 -0.0161|C -1.2679 0.8259 0.0036,0-1|C -0.2141 -0.2468 -5.0E-4,2-2,4-1|C 1.2135 0.2202 0.0152,1-1,3-2,5-1|H -1.172 1.4384 0.9033,4-1|H -1.1746 1.4427 -0.8934,4-1|H 2.9834 -0.566 -0.0062,1-1',
  '3-chloro-2-keto-propionitrile|C3H2ClNO|12487831|3d|8|7|Cl -2.6381 -0.2893 0.0087|O -0.2972 1.4469 -0.0022|N 2.5152 -0.4136 0.0045|C -0.9724 -0.8906 -0.0095,0-1|C -0.0019 0.2602 -0.0027,1-2,3-1|C 1.3944 -0.1137 0.0012,2-3,4-1|H -0.8236 -1.51 0.879,3-1|H -0.8348 -1.4894 -0.9138,3-1',
  '3-chloro-2-keto-propionyl chloride|C3H2Cl2O2|21455792|3d|9|8|Cl 2.8197 -0.2034 -0.3881|Cl -1.929 -1.3582 0.431|O 0.523 1.1845 0.9356|O -1.6623 0.9669 -0.8503|C 1.1878 -0.8676 -0.2064,0-1|C 0.2455 0.2104 0.2522,2-2,4-1|C -1.1847 0.0673 -0.174,1-1,3-2,5-1|H 1.2122 -1.6775 0.5265,4-1|H 0.8795 -1.2512 -1.1822,4-1',
  '3-chloro-2-methyl-prop-1-ene|C4H7Cl|11241|3d|12|11|Cl 2.0986 0.059 0.409|C -0.5599 -0.0507 -0.0751|C 0.7617 -0.5281 -0.6045,0-1,1-1|C -0.7889 1.4337 -0.0425,1-1|C -1.5114 -0.9138 0.3132,1-2|H 0.9216 -0.158 -1.6221,2-1|H 0.828 -1.6204 -0.6306,2-1|H -0.5964 1.8697 -1.0284,3-1|H -1.821 1.6818 0.2286,3-1|H -0.1336 1.9176 0.6878,3-1|H -1.3514 -1.9862 0.2741,4-1|H -2.4719 -0.5683 0.6809,4-1',
  '3-chloro-3,3-difluoro-2-methyl-prop-1-ene|C4H5ClF2|21459260|3d|12|11|Cl -1.3663 -0.9574 1.1513|F -0.9969 -0.3468 -1.3128|F -1.0993 1.3364 0.0526|C 0.8928 0.0386 0.0498|C -0.6044 0.0741 -0.0789,0-1,1-1,2-1,3-1|C 1.5642 -1.2874 -0.1741,3-1|C 1.6099 1.1426 0.3121,3-2|H 1.3053 -1.9985 0.6161,5-1|H 1.2607 -1.7099 -1.1376,5-1|H 2.6558 -1.1963 -0.1872,5-1|H 1.1366 2.1072 0.4604,6-1|H 2.6917 1.1076 0.3877,6-1',
  '3-chloro-3,3-difluoro-prop-1-ene|C3H3ClF2|18364514|3d|9|8|Cl -1.4786 -1.2875 -0.0963|F -0.2795 0.6848 -1.2059|F -0.9261 1.0328 0.84|C -0.3762 0.0986 0.018,0-1,1-1,2-1|C 0.9492 -0.342 0.5442,3-1|C 2.1112 -0.1867 -0.1001,4-2|H 0.9664 -0.8015 1.5296,4-1|H 3.0379 -0.5236 0.3517,5-1|H 2.1626 0.2736 -1.0803,5-1',
  '3-chloro-3-(hydroxyamino)-2-nitroso-acrylonitrile|C3H2ClN3O2|541949|3d|11|10|Cl 0.0577 2.425 -0.2965|O 2.6358 -0.4285 0.2063|O 0.0324 -2.1465 -0.6453|N 1.9054 0.7205 0.0051,1-1|N -0.0807 -1.4818 0.3862,2-2|N -2.9234 0.2763 0.0742|C 0.5382 0.7702 -0.0059,0-1,3-1|C -0.3831 -0.201 0.1624,4-1,6-2|C -1.7823 0.0658 0.1134,5-3,7-1|H 2.4272 1.5757 -0.146,3-1|H 3.0643 -0.5458 -0.6586,1-1',
  '3-chloro-3-fluoro-2-methyl-prop-1-ene|C4H6ClF|21459238|3d|12|11|Cl -1.6037 1.1189 0.6899|F -1.3146 -1.087 -0.5693|C 0.7407 -0.0457 0.0147|C -0.6806 0.1134 -0.4492,0-1,1-1,2-1|C 1.7376 0.9528 -0.5031,2-1|C 1.1206 -1.0524 0.817,2-2|H -0.7211 0.5898 -1.4332,3-1|H 1.7788 0.9161 -1.5966,4-1|H 1.4538 1.9656 -0.1994,4-1|H 2.7478 0.7633 -0.1251,4-1|H 0.4054 -1.7831 1.18,5-1|H 2.1524 -1.1677 1.1316,5-1',
  '3-chloro-3-fluoro-but-1-ene|C4H6ClF|19781250|3d|12|11|Cl -1.3752 1.3923 -0.1545|F -0.2496 -0.3431 1.3513|C -0.3748 -0.0787 0.0189,0-1,1-1|C -1.0918 -1.2602 -0.6189,2-1|C 0.9604 0.1653 -0.6218,2-1|C 2.1309 0.1244 0.025,4-2|H -2.0567 -1.438 -0.131,3-1|H -1.2665 -1.1103 -1.6901,3-1|H -0.5061 -2.1783 -0.494,3-1|H 0.9741 0.3828 -1.6879,4-1|H 3.0579 0.3082 -0.5072,5-1|H 2.1892 -0.0905 1.086,5-1',
  '3-chloro-3-fluoro-prop-1-ene|C3H4ClF|19851878|3d|9|8|Cl -1.8025 0.7727 0.3016|F -0.4233 -1.376 0.116|C -0.4756 -0.1388 -0.449,0-1,1-1|C 0.8079 0.6087 -0.2946,2-1|C 1.8935 0.1334 0.3259,3-2|H -0.7122 -0.2673 -1.509,2-1|H 0.8636 1.6004 -0.7375,3-1|H 2.7952 0.7328 0.3894,4-1|H 1.9061 -0.8514 0.779,4-1',
  '3-chloro-3-hydroxy-propionitrile|C3H4ClNO|18325654|3d|10|9|Cl -2.524 -0.5625 0.0397|O -0.8321 1.3984 -0.1975|N 2.5809 0.1409 0.1443|C -0.8984 0.0906 0.354,0-1,1-1|C 0.1603 -0.796 -0.2931,3-1|C 1.5133 -0.2714 -0.0474,2-3,4-1|H -0.759 0.1597 1.4379,3-1|H 0.0029 -0.8405 -1.3779,4-1|H 0.0891 -1.8188 0.0941,4-1|H -1.6214 1.8727 0.1141,1-1',
  '3-chloro-3-keto-propionic acid|C3H3ClO3|12197746|3d|10|9|Cl 2.7001 -0.8446 0.0152|O -2.3348 -0.9494 0.0042|O -1.491 1.1617 0.0053|O 1.1982 1.3357 -9.0E-4|C 0.0048 -0.766 -0.0176|C -1.3189 -0.0473 0.0056,1-1,2-2,4-1|C 1.2415 0.1101 -0.0119,0-1,3-2,4-1|H 0.0339 -1.3788 -0.9256,4-1|H 0.0454 -1.4096 0.8686,4-1|H -3.2125 -0.5114 0.0090,1-1',
  '3-chloro-4,4,4-trifluoro-but-1-ene|C4H4ClF3|20025875|3d|12|11|Cl 0.2823 2.1689 0.0242|F -1.9647 0.2904 0.6558|F -1.136 -0.2012 -1.3033|F -0.8707 -1.5752 0.3627|C 0.3985 0.4217 0.3886,0-1|C -0.9061 -0.2651 0.028,1-1,2-1,3-1,4-1|C 1.5588 -0.1525 -0.3696,4-1|C 2.638 -0.687 0.2136,6-2|H 0.5569 0.3439 1.4694,4-1|H 1.517 -0.1341 -1.4563,6-1|H 3.4458 -1.0881 -0.3888,7-1|H 2.7352 -0.7344 1.2925,7-1',
  '3-chloro-N-hydroxy-2-keto-propionimidoyl chloride|C3H3Cl2NO2|6833091|3d|11|10|Cl -3.2704 -0.3068 0.3529|Cl 1.3987 1.5361 0.6234|O -1.0525 0.4809 -1.3913|O 2.8667 -0.6194 0.1162|N 1.5499 -0.9202 -0.2415,3-1|C -1.5704 -0.3555 0.8453,0-1|C -0.6948 0.099 -0.2878,2-2,5-1|C 0.7728 0.086 -0.0172,1-1,4-2,6-1|H -1.3215 -1.3843 1.1167,5-1|H -1.4433 0.3073 1.7046,5-1|H 3.323 -1.4493 -0.1032,3-1',
  '3-chloroacrolein|C3H3ClO|30201|3d|8|7|Cl -2.6569 -0.2338 -2.0E-4|O 2.3844 -0.2623 -4.0E-4|C 0.0211 -0.3096 5.0E-4|C -1.0809 0.4404 -1.0E-4,0-1,2-2|C 1.3324 0.3654 2.0E-4,1-2,2-1|H -4.0E-4 -1.3928 0.0010,2-1|H -1.0976 1.5222 -8.0E-4,3-1|H 1.3143 1.4681 -1.0E-4,4-1',
  '3-chloroacrylamide|C3H4ClNO|3527361|3d|10|9|Cl 2.9402 0.1846 -2.0E-4|O -1.3656 -1.2409 -1.0E-4|N -2.0558 0.9544 -2.0E-4|C -1.1073 -0.0422 0,1-2,2-1|C 0.2775 0.4942 3.0E-4,3-1|C 1.311 -0.3501 1.0E-4,0-1,4-2|H 0.4226 1.5694 4.0E-4,4-1|H -3.045 0.7281 -4.0E-4,2-1|H -1.8198 1.9419 -1.0E-4,2-1|H 1.2369 -1.4293 -1.0E-4,5-1',
  '3-chloroacrylic acid|C3H3ClO2|16866|3d|9|8|Cl -2.9353 -0.1712 4.0E-4|O 2.0165 -0.9591 6.0E-4|O 1.3944 1.228 1.0E-4|C -0.2743 -0.4944 -9.0E-4|C 1.1021 0.0419 -3.0E-4,1-1,2-2,3-1|C -1.3034 0.3549 1.0E-4,0-1,3-2|H -0.4115 -1.5699 -0.0017,3-1|H -1.2238 1.4337 0.0012,5-1|H 2.9355 -0.6162 0.0013,1-1',
  '3-chlorobut-1-ene|C4H7Cl|11242|3d|12|11|Cl 1.4138 -1.3306 -0.0423|C 0.4057 0.0985 0.329,0-1|C 1.1576 1.3665 -0.0545,1-1|C -0.8919 -0.0173 -0.4145,1-1|C -2.0853 -0.1171 0.1824,3-2|H 0.242 0.0903 1.412,1-1|H 0.565 2.2568 0.1842,2-1|H 2.1029 1.4419 0.4943,2-1|H 1.3868 1.3962 -1.126,2-1|H -0.8575 -0.0157 -1.5016,3-1|H -2.9905 -0.1962 -0.4098,4-1|H -2.1812 -0.1218 1.2624,4-1',
  '3-chlorobut-1-yne|C4H5Cl|30443|3d|10|9|Cl -1.3474 -1.3474 0.1623|C -0.514 0.1146 -0.428,0-1|C -1.1278 1.3507 0.2101,1-1|C 0.9106 -0.0098 -0.1028,1-1|C 2.0785 -0.108 0.1584,3-3|H -0.6546 0.1487 -1.513,1-1|H -2.1927 1.4315 -0.0334,2-1|H -1.0291 1.337 1.302,2-1|H -0.6339 2.2599 -0.1512,2-1|H 3.1143 -0.195 0.3902,4-1',
  '3-chlorobuta-1,2-diene|C4H5Cl|36859|3d|10|9|Cl 1.2718 1.4135 6.0E-4|C 1.2826 -1.3247 8.0E-4|C 0.4455 -0.0957 -0.0017,0-1,1-1|C -0.8516 -0.0317 -5.0E-4,2-2|C -2.1483 0.0386 7.0E-4,3-2|H 0.6644 -2.2289 -0.0044,1-1|H 1.9269 -1.3556 -0.8838,1-1|H 1.9169 -1.3587 0.8926,1-1|H -2.7496 -0.8629 0.0032,4-1|H -2.6487 0.9999 -7.0E-4,4-1',
  '3-chloroperoxypropionic acid|C3H5ClO3|14224190|3d|12|11|Cl -3.4403 -0.347 -0.0104|O 1.6072 -0.8589 -0.0041|O 0.8589 1.326 -0.0030|O 2.8942 -0.183 -0.0066,1-1|C -0.714 -0.5306 0.0124|C -1.8587 0.4733 0.0025,0-1,4-1|C 0.6527 0.1202 0.0093,1-1,2-2,4-1|H -0.781 -1.1716 -0.8745,4-1|H -0.7837 -1.1593 0.9078,4-1|H -1.8241 1.1164 0.8875,5-1|H -1.8101 1.1151 -0.8829,5-1|H 3.0509 -0.2698 -0.9626,3-1',
  '3-chloroprop-1-en-1-ol|C3H5ClO|5152804|3d|10|9|Cl 2.4556 0.5972 -0.0884|O -2.394 0.3544 0.0555|C 1.2224 -0.6798 -0.0218,0-1|C -0.0873 -0.1013 0.3983,2-1|C -1.1967 -0.1706 -0.3437,1-1,3-2|H 1.5533 -1.4294 0.7028,2-1|H 1.1738 -1.1495 -1.0088,2-1|H -0.1268 0.3819 1.3718,3-1|H -1.2678 -0.6349 -1.3157,4-1|H -2.2755 0.7594 0.932,1-1',
  '3-chloroprop-1-en-1-one|C3H3ClO|19003710|3d|8|7|Cl 2.435 0.5673 0.0502|O -2.3006 0.3411 -0.2246|C 1.1294 -0.5381 -0.4266,0-1|C -0.0377 -0.3726 0.4877,2-1|C -1.2261 0.0023 0.1132,1-2,3-2|H 0.8706 -0.3233 -1.4679,2-1|H 1.5147 -1.5602 -0.3675,2-1|H 0.1079 -0.6308 1.533,3-1',
  '3-chloroprop-1-en-2-ol|C3H5ClO|18926741|3d|10|9|Cl 2.0809 0.0103 0.4134|O -0.6708 1.3597 -0.0544|C 0.73 -0.5413 -0.6019,0-1|C -0.5668 -0.0179 -0.0747,1-1,2-1|C -1.5734 -0.8107 0.3176,3-2|H 0.9033 -0.1767 -1.6191,2-1|H 0.7587 -1.635 -0.6227,2-1|H -2.5071 -0.396 0.682,4-1|H -1.4851 -1.8914 0.2836,4-1|H -1.5497 1.5928 0.2913,1-1',
  '3-chloroprop-1-ene|C3H5Cl|7850|3d|9|8|Cl -1.9309 0.4171 -0.0538|C -0.5301 -0.6727 -0.1247,0-1|C 0.673 0.0072 0.4385,1-1|C 1.788 0.2484 -0.2601,2-2|H -0.3912 -0.9704 -1.1683,1-1|H -0.7672 -1.5658 0.4606,1-1|H 0.641 0.3058 1.4834,2-1|H 2.6341 0.7394 0.2082,3-1|H 1.8772 -0.036 -1.3026,3-1',
  '3-chloroprop-1-yne|C3H3Cl|12221|3d|7|6|Cl 1.8538 0.54 0|C 0.6334 -0.7476 0,0-1|C -0.696 -0.1422 1.0E-4,1-1|C -1.7912 0.3498 0,2-3|H 0.7917 -1.3646 -0.8887,1-1|H 0.7918 -1.3646 0.8885,1-1|H -2.7626 0.7864 -1.0E-4,3-1',
  '3-chloroprop-2-en-1-ol|C3H5ClO|91594|3d|10|9|Cl -2.6162 -0.3058 0.052|O 2.2609 -0.5574 -0.1371|C 1.387 0.5473 0.0472,1-1|C 0.0269 0.0327 0.3875,2-1|C -1.0586 0.2833 -0.3495,0-1,3-2|H 1.3875 1.1384 -0.8738,2-1|H 1.7752 1.1732 0.8565,2-1|H -0.0603 -0.5675 1.29,3-1|H -1.0588 0.8728 -1.2566,4-1|H 2.3201 -1.0341 0.7087,1-1',
  '3-chloropropan-1-ol|C3H7ClO|12313|3d|12|11|Cl 2.1311 0.8251 -0.1555|O -2.3179 0.2417 -0.1557|C -0.1287 -0.7217 -0.2688|C -0.9972 0.3627 0.3573,1-1,2-1|C 1.3127 -0.7078 0.2227,0-1,2-1|H -0.1556 -0.6219 -1.3615,2-1|H -0.5689 -1.7038 -0.055,2-1|H -1.0349 0.2667 1.447,3-1|H -0.6422 1.3664 0.1095,3-1|H 1.3563 -0.8495 1.3069,4-1|H 1.8832 -1.5122 -0.2512,4-1|H -2.6531 -0.6347 0.0995,1-1',
  '3-chloropropane-1,1,1-triol|C3H7ClO3|22992990|3d|14|13|Cl 3.1635 0.2626 -0.0151|O -1.8587 1.142 -0.034|O -1.1697 -0.7265 1.1922|O -1.1745 -0.8053 -1.1474|C 0.4649 0.5898 -0.0091|C -0.9738 0.0245 -0.0059,1-1,2-1,3-1,4-1|C 1.5483 -0.4871 0.0194,0-1,4-1|H 0.5889 1.2535 0.8569,4-1|H 0.5963 1.2121 -0.9043,4-1|H 1.4752 -1.1489 -0.8482,6-1|H 1.485 -1.0921 0.9282,6-1|H -2.7612 0.7816 -0.0226,1-1|H -2.0868 -1.0475 1.1713,2-1|H -2.0922 -1.1222 -1.1024,3-1',
  '3-chloropropane-1,1-diol|C3H7ClO2|22022801|3d|13|12|Cl 2.344 0.0617 -0.8376|O -1.0794 1.3409 0.1858|O -2.0544 -0.7151 -0.3508|C 0.1338 -0.6936 0.5994|C -0.8455 0.0352 -0.3227,1-1,2-1,3-1|C 1.5015 -0.0291 0.726,0-1,3-1|H -0.3057 -0.7582 1.6035,3-1|H 0.252 -1.7299 0.2577,3-1|H -0.4521 0.1032 -1.3422,4-1|H 1.4146 0.9884 1.1185,5-1|H 2.1369 -0.6023 1.4079,5-1|H -1.3781 1.8886 -0.5598,1-1|H -2.5119 -0.4882 -1.178,2-1',
  '3-chloropropane-1,2-diol|C3H7ClO2|7290|3d|13|12|Cl 2.1834 -0.6279 0.6573|O -0.1517 1.417 0.4656|O -2.2997 -0.3635 0.1697|C -0.1167 0.3677 -0.502,1-1|C -0.9583 -0.8075 -0.0126,2-1,3-1|C 1.3429 0.0142 -0.778,0-1,3-1|H -0.5637 0.7794 -1.4139,3-1|H -0.9546 -1.6349 -0.7286,4-1|H -0.6197 -1.1768 0.9594,4-1|H 1.4185 -0.7385 -1.5684,5-1|H 1.8983 0.9048 -1.0877,5-1|H 0.2546 1.0791 1.2821,1-1|H -2.6298 -0.0666 -0.6954,2-1',
  '3-chloropropanehydroxamic acid|C3H6ClNO2|15499631|3d|13|12|Cl -3.3712 0.3397 -0.0159|O 1.1325 -1.4596 0.174|O 2.6997 0.7446 0.2138|N 1.3554 0.8132 -0.1756,2-1|C -0.7758 -0.1904 -0.6021|C -1.7033 0.126 0.5604,0-1,4-1|C 0.6626 -0.3735 -0.1547,1-2,3-1,4-1|H -0.8214 0.6036 -1.358,4-1|H -1.0859 -1.1169 -1.1006,4-1|H -1.4017 1.0475 1.0679,5-1|H -1.6999 -0.6828 1.2978,5-1|H 0.9634 1.7371 -0.3175,3-1|H 3.1268 0.6656 -0.656,2-1',
  '3-chloropropiolamide|C3H2ClNO|19434624|3d|8|7|Cl 3.1816 0.0248 1.0E-4|O -1.7981 -1.127 2.0E-4|N -1.8251 1.1804 2.0E-4|C -1.2148 -0.05 -4.0E-4,1-2,2-1|C 0.228 -0.0238 -1.0E-4,3-1|C 1.4283 -0.0044 0,0-1,4-3|H -1.2991 2.0489 4.0E-4,2-1|H -2.8365 1.2614 7.0E-4,2-1',
  '3-chloropropiolic acid|C3HClO2|20515258|3d|7|6|Cl -3.175 0.0085 9.0E-4|O 1.7571 1.1881 3.0E-4|O 1.8456 -1.0979 4.0E-4|C 1.2155 -0.052 2.0E-4,1-1,2-2|C -0.2215 -0.0313 -0.0012,3-1|C -1.4217 -0.0154 -7.0E-4,0-1,4-3|H 2.7377 1.161 0.0010,1-1',
  '3-chloropropiolonitrile|C3ClN|137277|3d|5|4|Cl -2.904 -9.0E-4 -3.0E-4|N 2.582 -0.0011 -1.0E-4|C 0.05 0.0011 1.0E-4|C -1.1501 5.0E-4 3.0E-4,0-1,2-3|C 1.422 4.0E-4 -1.0E-4,1-3,2-1',
  '3-chloropropionaldehyde|C3H5ClO|29596|3d|10|9|Cl -2.6009 -0.0699 -0.0136|O 1.9831 -0.6564 -0.0081|C 0.0023 0.7533 0.0051|C -0.8704 -0.4915 0.0186,0-1,2-1|C 1.486 0.4646 -0.0020,1-2,2-1|H -0.2104 1.3575 -0.8842,2-1|H -0.2026 1.3702 0.8873,2-1|H -0.6666 -1.1233 -0.8517,3-1|H -0.6884 -1.0882 0.918,3-1|H 2.1317 1.3598 -0.0038,4-1',
  '3-chloropropionamide|C3H6ClNO|79982|3d|12|11|Cl -2.9812 0.263 -0.0157|O 1.3743 -1.235 -0.0104|N 2.109 0.9428 -0.0047|C -0.2667 0.5546 0.0086|C -1.3691 -0.494 0.0181,0-1,3-1|C 1.1337 -0.0314 0.0040,1-2,2-1,3-1|H -0.3588 1.2003 0.8907,3-1|H -0.3651 1.1908 -0.8799,3-1|H -1.2932 -1.1515 -0.8536,4-1|H -1.3108 -1.1162 0.9168,4-1|H 1.887 1.9333 0.0013,2-1|H 3.0931 0.6959 -0.0147,2-1',
  '3-chloropropionamidine|C3H7ClN2|4174774|3d|13|12|Cl -2.981 0.0123 -0.0714|N 1.7235 1.1945 0.1121|N 1.7305 -1.1571 0.1279|C -0.3 -0.0224 -0.6064|C -1.3068 -0.0020 0.535,0-1,3-1|C 1.1338 -0.0254 -0.0972,1-1,2-2,3-1|H -0.4394 0.8548 -1.25,3-1|H -0.4537 -0.9086 -1.2338,3-1|H -1.1911 -0.8829 1.1743,4-1|H -1.1719 0.8858 1.1609,4-1|H 1.232 2.0648 -0.0616,1-1|H 2.6754 1.262 0.4557,1-1|H 1.1067 -1.9421 -0.0861,2-1',
  '3-chloropropionic acid chloro ester|C3H4Cl2O2|20269148|3d|11|10|Cl 3.4736 0.3862 -0.0245|Cl -3.1443 0.2318 -0.0314|O -1.5762 0.8207 -0.0033,1-1|O -0.7934 -1.3567 0.0071|C 0.746 0.5245 0.0465|C 1.9057 -0.4599 -0.0177,0-1,4-1|C -0.6114 -0.1467 0.0233,2-1,3-2,4-1|H 0.8122 1.115 0.9678,4-1|H 0.7974 1.2044 -0.8123,4-1|H 1.8534 -1.0695 -0.9253,5-1|H 1.8951 -1.1354 0.8435,5-1',
  '3-chloropropionic acid|C3H5ClO2|7899|3d|11|10|Cl 2.9703 0.251 -8.0E-4|O -2.0999 0.9182 -0.0208|O -1.3533 -1.2282 0.0077|C 0.2597 0.5713 0.0307|C 1.3493 -0.4868 -0.0233,0-1,3-1|C -1.1261 -0.0255 0.0066,1-1,2-2,3-1|H 0.3547 1.1613 0.9493,3-1|H 0.3515 1.242 -0.8313,3-1|H 1.283 -1.1652 0.8332,4-1|H 1.2712 -1.0869 -0.9355,4-1|H -2.996 0.5193 -0.0382,1-1',
  '3-chloropropionitrile|C3H4ClN|10963|3d|9|8|Cl -1.8163 -1.0403 0.1676|N 1.9982 -0.6302 -0.1341|C -0.0090 1.012 0.3046|C -1.2851 0.5646 -0.3967,0-1,2-1|C 1.1122 0.0939 0.0587,1-3,2-1|H -0.1859 1.0954 1.3834,2-1|H 0.2592 2.0138 -0.05,2-1|H -1.1399 0.4982 -1.4798,3-1|H -2.0978 1.2701 -0.1995,3-1',
  '3-chloropropionohydrazide|C3H7ClN2O|429824|3d|14|13|Cl -3.4469 0.4246 -0.0213|O 0.7763 -1.3881 -0.0075|N 1.6706 0.7564 0.0076|N 2.9742 0.3051 -0.0164,2-1|C -0.7186 0.5176 0.0123|C -1.8946 -0.4481 0.0152,0-1,4-1|C 0.639 -0.1675 0.0101,1-2,2-1,4-1|H -0.7674 1.1657 0.8963,4-1|H -0.7685 1.1618 -0.8745,4-1|H -1.8638 -1.1068 -0.8583,5-1|H -1.8847 -1.0754 0.9121,5-1|H 1.5089 1.7585 0.0181,2-1|H 3.4415 0.7079 0.7947,3-1|H 3.4172 0.7243 -0.833,3-1',
  '3-chloropropionyl chloride|C3H4Cl2O|69364|3d|10|9|Cl -3.0026 0.3834 0.0098|Cl 2.377 1.0391 0.0114|O 1.2425 -1.3544 0.0065|C -0.2753 0.5284 -0.0163|C -1.4336 -0.4597 -0.0010,0-1,3-1|C 1.0919 -0.1369 -0.0105,1-1,2-2,3-1|H -0.3377 1.178 0.8651,3-1|H -0.3404 1.1566 -0.9128,3-1|H -1.4089 -1.1068 -0.8835,4-1|H -1.3933 -1.098 0.8873,4-1',
  '3-chloropropylamine|C3H8ClN|84629|3d|13|12|Cl -2.6765 -0.3774 -0.0041|N 2.4901 -0.3863 -0.0035|C 0.0394 -0.3215 0.0083|C 1.3298 0.4967 -0.0014,1-1,2-1|C -1.1827 0.5884 7.0E-4,0-1,2-1|H 0.0148 -0.9812 -0.8687,2-1|H 0.0149 -0.9651 0.8971,2-1|H 1.3715 1.1489 0.878,3-1|H 1.3651 1.1341 -0.8915,3-1|H -1.1963 1.2244 -0.8896,4-1|H -1.2037 1.229 0.8876,4-1|H 2.4831 -0.9647 0.8357,1-1|H 3.3406 0.1732 0.0423,1-1',
  '3-chloropropylideneamine|C3H6ClN|22002533|3d|11|10|Cl 1.7308 -1.0825 0.0491|N -1.8974 -0.6614 0.1724|C -0.0724 0.945 0.3456|C 1.3344 0.643 -0.1457,0-1,2-1|C -1.0954 0.156 -0.4214,1-2,2-1|H -0.2911 2.0071 0.1926,2-1|H -0.1659 0.73 1.4158,2-1|H 1.4404 0.8814 -1.2085,3-1|H 2.0723 1.2221 0.4168,3-1|H -1.1511 0.3042 -1.5124,4-1|H -2.5176 -1.0934 -0.5215,1-1',
  '3-chlorosylpropionyl chloride|C3H4Cl2O2|23558620|2d|11|10|Cl 5.4641 0.75|Cl 2.0 0.75|O 2.866 -0.75|O 6.3301 0.25,0-2|C 3.732 0.75|C 4.5981 0.25,0-1,4-1|C 2.866 0.25,1-1,2-2,4-1|H 4.1306 1.225,4-1|H 3.3335 1.225,4-1|H 4.1996 -0.2249,5-1|H 4.9966 -0.2249,5-1',
  '3-cyano-1,1-dimethyl-urea|C4H7N3O|18730705|3d|15|14|O -0.0387 1.6069 -0.0231|N -1.5186 -0.1875 -0.0156|N 0.8203 -0.5229 -0.0023|N 3.2907 -0.0588 0.0167|C -1.7752 -1.6252 -0.0088,1-1|C -2.6937 0.6717 0.0425,1-1|C -0.2353 0.3876 -0.0174,0-2,1-1,2-1|C 2.1504 -0.2719 0.0080,2-1,3-3|H -1.4564 -2.0339 0.9543,4-1|H -1.2111 -2.1036 -0.8145,4-1|H -2.8402 -1.8256 -0.1574,4-1|H -3.3201 0.4703 -0.8314,5-1|H -2.4245 1.7308 0.0489,5-1|H -3.2507 0.4421 0.9556,5-1|H 0.607 -1.5138 0.0333,2-1',
  '3-cyano-2-ethyl-isourea|C4H7N3O|84114|3d|15|14|O 0.6963 -0.0455 -0.4099|N 0.5532 2.169 -0.0401|N -1.3989 0.7653 0.1525|N -2.2585 -1.5767 -0.0271|C 1.8162 -0.3125 0.4478,0-1|C 2.5873 -1.4938 -0.1014,4-1|C -0.1405 0.9859 -0.0767,0-1,1-1,2-2|C -1.855 -0.4917 0.0549,2-1,3-3|H 2.4836 0.5533 0.4976,4-1|H 1.4472 -0.5384 1.4541,4-1|H 3.4447 -1.7313 0.5343,5-1|H 1.9426 -2.3762 -0.1697,5-1|H 2.9455 -1.2825 -1.1144,5-1|H 0.0852 3.0371 0.1974,1-1|H 1.5254 2.2348 -0.3186,1-1',
  '3-cyano-2-hydroxy-propionic acid|C4H5NO3|20568798|3d|13|12|O -0.1551 1.6632 0.1807|O -1.8087 -1.5143 0.2816|O -2.5107 0.5552 -0.3243|N 3.2882 -0.1554 0.2202|C -0.1954 0.2494 0.355,0-1|C 0.8066 -0.3627 -0.6224,4-1|C -1.6177 -0.189 0.0604,1-1,2-2,4-1|C 2.1928 -0.2464 -0.1513,3-3,5-1|H 0.0334 0.0282 1.4027,4-1|H 0.588 -1.4273 -0.7685,5-1|H 0.7234 0.1111 -1.6082,5-1|H -0.3425 1.8628 -0.7525,0-1|H -2.7318 -1.7875 0.093,1-1',
  '3-cyano-2-keto-propionic acid|C4H3NO3|22566278|3d|11|10|O -2.462 0.861 -0.0094|O -0.0101 1.4504 0.0177|O -1.9575 -1.3771 0.0135|N 3.2685 0.1475 -0.0064|C 0.8331 -0.8384 0.0025|C -0.2151 0.2456 7.0E-4,1-2,4-1|C -1.649 -0.203 -0.0164,0-1,2-2,5-1|C 2.1921 -0.2859 -0.0022,3-3,4-1|H 0.6894 -1.4567 0.8947,4-1|H 0.6869 -1.4622 -0.8855,4-1|H -3.4089 0.6055 0.0047,0-1',
  '3-cyano-3-keto-propionic acid|C4H3NO3|18359750|3d|11|10|O -2.6956 1.0522 -0.1025|O -1.8973 -0.9913 0.492|O 0.6552 -1.5181 -0.3362|N 3.1328 0.6907 0.2889|C -0.351 0.6855 -0.2969|C -1.7041 0.1439 0.0772,0-1,1-2,4-1|C 0.7767 -0.3089 -0.1952,2-2,4-1|C 2.0832 0.246 0.0727,3-3,6-1|H -0.1435 1.5306 0.369,4-1|H -0.3888 1.0377 -1.3332,4-1|H -3.5737 0.6887 0.1409,0-1',
  '3-cyanoacrylamide|C4H4N2O|229932|3d|11|10|O -1.9412 1.1933 2.0E-4|N -2.4925 -1.0407 2.0E-4|N 3.2749 -0.2597 2.0E-4|C -0.1913 -0.4364 -3.0E-4|C -1.6081 0.0132 -1.0E-4,0-2,1-1,3-1|C 0.7975 0.466 -1.0E-4,3-2|C 2.1606 0.0643 0,2-3,5-1|H 0.0137 -1.5026 -4.0E-4,3-1|H 0.5931 1.5316 0,5-1|H -3.4939 -0.8765 5.0E-4,1-1|H -2.1954 -2.0116 1.0E-4,1-1',
  '3-cyanopropionamide|C4H6N2O|3017295|3d|13|12|O 1.9462 -1.1863 0.0244|N 2.5527 1.0308 0.0093|N -3.291 0.3385 0.0291|C 0.2032 0.5056 -0.0263|C -0.8382 -0.6102 -0.0372,3-1|C 1.636 0.0010 1.0E-4,0-2,1-1,3-1|C -2.2089 -0.0794 6.0E-4,2-3,4-1|H 0.0806 1.1399 -0.9135,3-1|H 0.056 1.1458 0.8532,3-1|H -0.7073 -1.2288 -0.933,4-1|H -0.6817 -1.2716 0.8233,4-1|H 2.2731 2.0065 -0.0068,1-1|H 3.5493 0.842 0.0311,1-1',
  '3-cyanopropionic acid amino ester|C4H6N2O2|11240457|3d|14|13|O -2.0531 -0.8843 0.0027|O -1.4118 1.3421 -1.0E-4|N -3.4042 -0.347 0.0344,0-1|N 3.7451 -0.4559 0.0191|C 0.2457 -0.439 -0.053|C 1.3446 0.6201 0.0042,4-1|C -1.1524 0.1461 -0.0202,0-1,1-2,4-1|C 2.686 0.0179 0.013,3-3,5-1|H 0.3453 -1.027 -0.9733,4-1|H 0.3473 -1.1177 0.8029,4-1|H 1.217 1.2378 0.9012,5-1|H 1.2515 1.296 -0.8541,5-1|H -3.7721 -0.8159 0.8607,2-1|H -3.8113 -0.818 -0.7722,2-1',
  '3-cyanopropionic acid|C4H5NO2|263086|3d|12|11|O -2.5526 0.9929 -0.0366|O -1.906 -1.1844 -0.0115|N 3.2815 0.3226 -0.0291|C -0.2095 0.5336 0.0754|C 0.8159 -0.5917 0.015,3-1|C -1.6227 0.0070 -0.0034,0-1,1-2,3-1|C 2.1935 -0.0801 -0.0099,2-3,4-1|H -0.1021 1.0946 1.0107,3-1|H -0.0588 1.2229 -0.764,3-1|H 0.6889 -1.2573 0.8774,4-1|H 0.6459 -1.205 -0.8784,4-1|H -3.465 0.6348 -0.075,0-1',
  '3-diazenylpropan-1-ol|C3H8N2O|152174|3d|14|13|O 2.7912 0.3436 0.1315|N -1.4651 0.404 0.2575|N -2.6694 0.4008 -0.0569,1-2|C 0.6749 -0.7746 0.222|C -0.7787 -0.7935 -0.2293,1-1,3-1|C 1.4471 0.4198 -0.3249,0-1,3-1|H 1.1666 -1.7031 -0.0935,3-1|H 0.7289 -0.7648 1.3182,3-1|H -0.8275 -0.8398 -1.3242,4-1|H -1.2646 -1.6934 0.1675,4-1|H 1.4496 0.4292 -1.4194,5-1|H 1.0282 1.3662 0.0292,5-1|H 3.1731 -0.4806 -0.2156,0-1|H -3.1488 1.2409 0.285,2-1',
  '3-diazenylpropyl(methyl)diazene|C4H10N4|23597695|3d|18|17|N -1.3441 -0.1722 0.2128|N 2.1444 0.4051 -0.435|N -2.3435 0.1973 -0.4347,0-2|N 2.9028 1.3273 -0.0844,1-2|C 0.7292 -1.4723 0.245|C -0.4769 -1.0408 -0.5849,0-1,4-1|C 1.5972 -0.3098 0.7193,1-1,4-1|C -3.209 1.0653 0.3619,2-1|H 0.3827 -2.0304 1.1235,4-1|H 1.3383 -2.1606 -0.3535,4-1|H -1.031 -1.9356 -0.895,5-1|H -0.1496 -0.523 -1.4945,5-1|H 1.015 0.3728 1.35,6-1|H 2.4151 -0.7089 1.3322,6-1|H -2.6778 1.9707 0.674,7-1|H -3.5811 0.5421 1.249,7-1|H -4.0705 1.3676 -0.2406,7-1|H 3.2853 1.8274 -0.8945,3-1',
  '3-diazo-2-methyl-prop-1-ene|C4H6N2|21520845|3d|12|11|N -1.4094 -0.283 -1.0E-4|N -2.4413 0.2037 5.0E-4,0-2|C 1.0188 -0.0045 2.0E-4|C 0.8043 1.4771 -3.0E-4,2-1|C -0.2096 -0.8304 -8.0E-4,0-2,2-1|C 2.2372 -0.5628 5.0E-4,2-2|H 0.2505 1.7909 -0.8915,3-1|H 0.2505 1.7916 0.8906,3-1|H 1.7543 2.0229 -6.0E-4,3-1|H -0.0993 -1.9254 -0.0017,4-1|H 3.1356 0.0454 8.0E-4,5-1|H 2.3654 -1.6403 5.0E-4,5-1',
  '3-diazo-2-methyl-propionitrile|C4H5N3|22603505|3d|12|11|N -1.8412 0.234 -0.1206|N 2.456 1.2125 -0.0353|N -2.8546 0.5193 0.3175,0-2|C 0.4509 -0.4554 0.3111|C 0.8846 -1.8901 0.0358,3-1|C -0.6676 -0.0965 -0.6244,0-2,3-1|C 1.5719 0.4761 0.1159,1-3,3-1|H 0.0959 -0.3835 1.346,3-1|H 1.2452 -2.013 -0.9926,4-1|H 0.0477 -2.5834 0.1753,4-1|H 1.6931 -2.193 0.7104,4-1|H -0.5092 -0.1163 -1.7131,5-1',
  '3-diazoprop-1-ene|C3H4N2|10909479|3d|9|8|N -1.2148 -0.1237 0|N -2.2885 0.2615 -2.0E-4,0-2|C 1.1064 0.4291 4.0E-4|C 0.0275 -0.5622 2.0E-4,0-2,2-1|C 2.3693 -0.0047 -4.0E-4,2-2|H 0.8687 1.4859 9.0E-4,2-1|H 0.2651 -1.6354 -4.0E-4,3-1|H 3.1887 0.7064 -6.0E-4,4-1|H 2.6199 -1.0601 -0.0010,4-1',
  '3-diazopropan-1-ol|C3H6N2O|20236397|3d|12|11|O -1.7829 1.1789 -0.0455|N 1.5205 0.0071 -0.1156|N 2.4673 0.5256 0.252,1-2|C -0.6668 -0.8884 0.4461|C -1.9627 -0.231 7.0E-4,0-1,3-1|C 0.4245 -0.5923 -0.5376,1-2,3-1|H -0.3752 -0.5248 1.4375,3-1|H -0.7972 -1.9741 0.4916,3-1|H -2.7677 -0.4585 0.706,4-1|H -2.2554 -0.5731 -0.9975,4-1|H 0.3145 -0.8952 -1.5887,5-1|H -2.6291 1.5647 -0.3295,0-1',
  '3-diazopropionic acid|C3H4N2O2|22713225|3d|11|10|O -2.5077 0.7877 0.3433|O -1.5861 -1.2841 0.1391|N 2.0064 -0.0375 -0.0182|N 2.9699 0.0899 0.5784,2-2|C -0.2779 0.6951 -0.3883|C -1.4958 -0.0686 0.0522,0-1,1-2,4-1|C 0.8912 -0.1825 -0.7065,2-2,4-1|H -0.0052 1.4054 0.3992,4-1|H -0.5313 1.2411 -1.303,4-1|H 0.8172 -0.9259 -1.513,6-1|H -3.3166 0.3136 0.6319,0-1',
  '3-diazopropionitrile|C3H3N3|19980773|3d|9|8|N 1.6948 0.0767 0.1257|N -2.6874 0.614 0.0913|N 2.6754 0.5068 -0.2661,0-2|C -0.5152 -0.7764 -0.4013|C 0.5592 -0.4212 0.5754,0-2,3-1|C -1.7267 1.0E-4 -0.1251,1-3,3-1|H -0.7242 -1.8454 -0.2905,3-1|H -0.1726 -0.6012 -1.4262,3-1|H 0.406 -0.5912 1.6512,4-1',
  '3-diazopropionyl chloride|C3H3ClN2O|19995226|3d|10|9|Cl 2.8405 -0.8767 -0.3093|O 1.4391 1.3702 -0.1928|N -2.0506 -0.0133 0.0064|N -3.0037 -0.2099 -0.5879,2-2|C 0.2578 -0.6353 0.4268|C -0.9471 0.2115 0.6919,2-2,4-1|C 1.4639 0.1535 -0.0351,0-1,1-2,4-1|H 0.5141 -1.1325 1.3687,4-1|H 0.0202 -1.3934 -0.3272,4-1|H -0.9089 0.9968 1.4603,5-1',
  '3-ethyl-1-hydroxy-1-methyl-urea|C4H10N2O2|22900757|3d|18|17|O 1.7333 -1.519 -0.11|O -0.0689 1.5585 0.2039|N -0.8003 -0.6282 0.2985|N 1.4403 -0.1501 -0.0528,0-1|C -2.1963 -0.3291 0.5173,2-1|C -2.8947 0.0368 -0.776,4-1|C 0.1754 0.3509 0.1557,1-2,2-1,3-1|C 2.6112 0.6802 -0.2366,3-1|H -2.6568 -1.2172 0.961,4-1|H -2.2736 0.4955 1.2337,4-1|H -0.5175 -1.6014 0.2352,2-1|H -2.4542 0.9313 -1.2284,5-1|H -2.8181 -0.7763 -1.5056,5-1|H -3.9554 0.2348 -0.5938,5-1|H 3.3334 0.4468 0.5509,7-1|H 2.3582 1.7423 -0.1941,7-1|H 3.0536 0.4501 -1.21,7-1|H 1.9821 -1.6848 0.8154,0-1',
  '3-ethyl-1-methyl-1-nitroso-urea|C4H9N3O2|149482|3d|18|17|O 1.0013 1.3694 0|O -3.0318 -0.846 -0.0010|N 0.9465 -0.929 0.0017|N -1.0629 0.3157 0.0015|N -1.8033 -0.9786 -0.0011,1-2,3-1|C 2.3833 -1.0854 -2.0E-4,2-1|C 3.0565 0.2735 -0.0020,5-1|C 0.3407 0.3255 0.0017,0-2,2-1,3-1|C -1.8303 1.5549 -7.0E-4,3-1|H 2.6591 -1.6622 0.8877,5-1|H 2.6566 -1.6634 -0.888,5-1|H 0.3907 -1.7763 0.0039,2-1|H 2.8928 0.8472 -0.9209,6-1|H 2.8952 0.8485 0.9165,6-1|H 4.1403 0.0887 -0.0034,6-1|H -1.1728 2.4282 0.0020,8-1|H -2.46 1.5878 0.8936,8-1|H -2.4536 1.5885 -0.8994,8-1',
  '3-ethyl-2-methyl-isourea|C4H10N2O|22120522|3d|17|16|O -1.0766 -0.6675 -0.4795|N 0.7132 0.665 0.1127|N -1.5588 1.4588 0.0618|C 1.5343 -0.516 -0.1206,1-1|C 2.9864 -0.1669 0.133,3-1|C -0.5572 0.5338 -0.0776,0-1,1-2,2-1|C -2.0413 -1.3072 0.3701,0-1|H 1.2437 -1.3297 0.5544,3-1|H 1.4304 -0.864 -1.1551,3-1|H 3.3179 0.6365 -0.5334,4-1|H 3.1329 0.1736 1.1635,4-1|H 3.6262 -1.0386 -0.0351,4-1|H -1.7995 -2.3724 0.4158,6-1|H -3.0356 -1.1872 -0.068,6-1|H -2.0224 -0.8973 1.385,6-1|H -1.3559 2.4079 0.3563,2-1|H -2.5256 1.2366 -0.1487,2-1',
  '3-ethynoxy-1-hydroxy-1-methyl-urea|C4H6N2O3|20758475|3d|15|14|O -1.6838 1.7695 0.0041|O 1.5849 -0.7403 0.0034|O -0.9014 -1.7233 2.0E-4|N -1.8244 0.3753 4.0E-4,0-1|N 0.4721 0.1169 3.0E-4,1-1|C -3.2086 -0.0468 -0.0071,3-1|C -0.7616 -0.4979 0.0036,2-2,3-1,4-1|C 2.6711 0.0276 -5.0E-4,1-1|C 3.6518 0.7191 -0.0044,7-3|H -3.7006 0.3494 0.8857,5-1|H -3.2943 -1.1361 -0.0156,5-1|H -3.6942 0.3634 -0.8971,5-1|H 0.615 1.1215 0.0014,4-1|H -1.728 1.9484 0.9589,0-1|H 4.5219 1.333 -0.0079,8-1',
  '3-fluoro-2-(fluoromethyl)prop-1-ene|C4H6F2|10197629|3d|12|11|F 2.3808 0.0335 -0.0024|F -2.3808 0.0335 -0.0024|C 0 0.0494 0.0012|C 1.2692 -0.7536 0.0012,0-1,2-1|C -1.2692 -0.7536 0.0012,1-1,2-1|C 0 1.3909 0.0013,2-2|H 1.3184 -1.391 -0.8869,3-1|H 1.321 -1.3869 0.892,3-1|H -1.3184 -1.391 -0.8869,4-1|H -1.321 -1.387 0.8919,4-1|H -0.9244 1.9583 0.0014,5-1|H 0.9245 1.9583 0.0014,5-1',
  '3-fluoro-2-methyl-prop-1-ene|C4H7F|14993422|3d|12|11|F -1.9065 0.0089 -0.0012|C 0.4722 0.0614 2.0E-4|C -0.7831 -0.7614 0.0015,0-1,1-1|C 1.7589 -0.7114 -8.0E-4,1-1|C 0.4585 1.4025 4.0E-4,1-2|H -0.8231 -1.3994 -0.8866,2-1|H -0.8242 -1.3953 0.8924,2-1|H 1.8199 -1.3481 0.8877,3-1|H 2.6355 -0.0551 -0.0014,3-1|H 1.8187 -1.3479 -0.8896,3-1|H -0.4713 1.9611 0.0013,4-1|H 1.3797 1.9759 -4.0E-4,4-1',
  '3-fluorobut-1-ene|C4H7F|10952622|3d|12|11|F -0.5595 -1.3082 -0.0735|C -0.5365 -0.0353 0.4159,0-1|C -1.5981 0.7634 -0.3208,1-1|C 0.8202 0.5865 0.2754,1-1|C 1.8739 -0.0064 -0.297,3-2|H -0.7924 -0.0973 1.4787,1-1|H -1.6629 1.7905 0.0521,2-1|H -2.5767 0.2872 -0.2003,2-1|H -1.3889 0.7943 -1.3958,2-1|H 0.9489 1.587 0.6811,3-1|H 2.8271 0.5079 -0.3559,4-1|H 1.8094 -1.0046 -0.7148,4-1',
  '3-fluorobut-1-yne|C4H5F|22886907|3d|10|9|F 1.0417 -1.1904 0.1866|C 0.5585 -0.0571 -0.3935,0-1|C 1.3222 1.1259 0.1682,1-1|C -0.8739 0.0275 -0.1,1-1|C -2.0485 0.0941 0.1388,3-3|H 0.729 -0.1409 -1.4712,1-1|H 1.2093 1.1858 1.2564,2-1|H 0.9771 2.07 -0.2656,2-1|H 2.392 1.0165 -0.0372,2-1|H -3.0906 0.1534 0.3507,4-1',
  '3-fluoroprop-1-ene|C3H5F|69958|3d|9|8|F -1.3386 -0.6407 -2.0E-4|C -0.7946 0.6068 3.0E-4,0-1|C 0.6973 0.5745 -3.0E-4,1-1|C 1.4358 -0.5405 2.0E-4,2-2|H -1.1605 1.1287 0.8891,1-1|H -1.1612 1.1295 -0.8877,1-1|H 1.2075 1.5341 -0.0011,2-1|H 2.5188 -0.4809 -3.0E-4,3-1|H 0.9819 -1.525 0.0011,3-1',
  '3-fluoroprop-1-yne|C3H3F|137718|3d|7|6|F 1.5873 -0.497 0|C 0.7755 0.5942 0,0-1|C -0.6111 0.1385 -1.0E-4,1-1|C -1.7517 -0.2357 0,2-3|H 1.006 1.186 0.8898,1-1|H 1.0061 1.186 -0.8896,1-1|H -2.7636 -0.5678 1.0E-4,3-1',
  '3-formamido-2-hydroxy-propionic acid|C4H7NO4|19435772|3d|16|15|O -0.7571 1.6946 0.5111|O -1.7094 -1.7049 -0.0414|O -2.9185 0.221 -0.0855|O 2.7992 -1.0777 0.4917|N 1.7277 0.7301 -0.5353|C -0.5216 0.3031 0.3412,0-1|C 0.4566 0.1136 -0.811,4-1,5-1|C -1.8489 -0.3574 0.0421,1-1,2-2,5-1|C 2.7721 0.0775 0.087,3-2,4-1|H -0.1242 -0.0898 1.2834,5-1|H 0.6175 -0.9497 -1.0202,6-1|H 0.0728 0.5844 -1.7234,6-1|H 1.8577 1.7003 -0.8067,4-1|H -1.303 1.8039 1.3087,0-1|H 3.6399 0.7493 0.1918,8-1|H -2.5641 -2.1507 -0.2232,1-1',
  '3-formamidopropionamide|C4H8N2O2|17764882|3d|16|15|O 2.2319 -0.8629 -0.8435|O -2.6902 0.7924 -0.9052|N -1.7302 -0.6059 0.7057|N 2.8424 1.0126 0.3371|C 0.5698 0.2461 0.5367|C -0.4419 -0.8031 0.0968,2-1,4-1|C 1.9448 0.051 -0.0761,0-2,3-1,4-1|C -2.7267 0.1699 0.1484,1-2,2-1|H 0.2127 1.2471 0.2644,4-1|H 0.6748 0.226 1.6287,4-1|H -0.5562 -0.7856 -0.9932,5-1|H -0.0998 -1.8053 0.3773,5-1|H -1.9112 -1.0563 1.598,2-1|H 2.5837 1.7581 0.9755,3-1|H 3.8026 1.0051 0.0096,3-1|H -3.6203 0.1735 0.7942,7-1',
  '3-formamidopropionic acid|C4H7NO3|533889|3d|15|14|O -2.3302 -1.2477 0.3561|O -2.0386 0.9988 0.51|O 2.8304 -0.8153 -0.0694|N 1.1398 0.7368 0.3833|C 0.489 0.7447 -0.899,3-1|C -0.6174 -0.2986 -0.9859,4-1|C -1.7168 -0.0794 0.0307,0-1,1-2,5-1|C 2.2439 -0.0393 0.6742,2-2,3-1|H 0.085 1.7515 -1.0495,4-1|H 1.2347 0.5572 -1.6792,4-1|H -0.1871 -1.2936 -0.8208,5-1|H -1.0738 -0.2817 -1.9811,5-1|H 0.7616 1.3308 1.1156,3-1|H 2.5649 0.1206 1.7167,7-1|H -3.0467 -1.1136 1.0127,0-1',
  '3-formyloxypropionic acid|C4H6O4|13048467|3d|14|13|O -1.0283 -0.0369 -0.622|O 2.8119 -0.0785 -0.7245|O 1.5359 1.2347 0.6223|O -3.1207 0.1787 0.3452|C 0.9159 -1.0812 0.3194|C -0.5433 -0.7174 0.5286,0-1,4-1|C 1.7612 0.1496 0.1025,1-1,2-2,4-1|C -2.3326 0.351 -0.5715,0-1,3-2|H 1.3121 -1.6285 1.1799,4-1|H 1.0004 -1.7121 -0.5732,4-1|H -0.6553 -0.073 1.409,5-1|H -1.1266 -1.6325 0.6833,5-1|H -2.5816 0.8622 -1.5141,7-1|H 3.3576 0.7263 -0.8537,1-1',
  '3-guanidino-2-hydroxy-propionic acid|C4H9N3O3|44273968|3d|19|18|O -1.2837 1.793 -0.2426|O -2.3052 -1.5275 0.6952|O -3.323 0.062 -0.5651|N 1.3487 0.4027 0.3769|N 3.6557 0.3706 0.5643|N 2.7217 -1.0575 -0.9469|C -1.099 0.499 0.3142,0-1|C 0.1525 -0.1396 -0.2773,3-1,6-1|C -2.3554 -0.3176 0.0816,1-1,2-2,6-1|C 2.4876 -0.0851 -3.0E-4,3-2,4-1,5-1|H -0.9904 0.6272 1.3982,6-1|H 0.1925 0.0661 -1.3545,7-1|H 0.1198 -1.2258 -0.1302,7-1|H -2.0082 2.2216 0.2448,0-1|H 3.646 1.0897 1.2795,4-1|H 4.5586 0.0034 0.2844,4-1|H 1.9718 -1.5008 -1.4651,5-1|H 3.6654 -1.3624 -1.16,5-1|H -3.1248 -2.0463 0.5486,1-1',
  '3-guanidinooxypropionamide|C4H10N4O2|25243886|3d|20|19|O 0.3576 -0.3605 0.2459|O -1.8564 0.9917 -0.9513|N -3.7138 0.6412 0.3572|N 1.6092 -0.7394 -0.2601,0-1|N 3.8133 0.0242 -0.3591|N 2.2868 1.3354 0.725|C -1.9511 -0.9949 0.4421|C -0.5793 -1.3748 -0.0932,0-1,6-1|C -2.47 0.3091 -0.1362,1-2,2-1,6-1|C 2.5037 0.1681 0.0297,3-2,4-1,5-1|H -2.6713 -1.7891 0.2165,6-1|H -1.8994 -0.8722 1.5307,6-1|H -0.6143 -1.486 -1.1837,7-1|H -0.2623 -2.3261 0.3496,7-1|H -4.2032 0.0607 1.0308,2-1|H -4.1846 1.4885 0.0577,2-1|H 4.1188 -0.7902 -0.8808,4-1|H 4.5119 0.7249 -0.1372,4-1|H 1.3648 1.5738 1.0739,5-1|H 3.0392 1.99 0.9088,5-1',
  '3-guanidinopropanehydroxamic acid|C4H10N4O2|10679020|3d|20|19|O -1.7515 -1.2115 -0.8057|O -3.4392 -0.4703 1.1727|N 1.2198 -0.1402 -0.3751|N -2.5583 0.4472 0.5849,1-1|N 3.1448 -1.3459 0.0818|N 3.0719 0.8072 0.8259|C -0.8368 1.0255 -0.9766|C 0.4975 1.128 -0.2519,2-1,6-1|C -1.7502 -0.0487 -0.4105,0-2,3-1,6-1|C 2.4019 -0.1912 0.1545,2-2,4-1,5-1|H -1.3497 1.9942 -0.9435,6-1|H -0.6758 0.7909 -2.0361,6-1|H 0.3199 1.359 0.8055,7-1|H 1.0753 1.9446 -0.7008,7-1|H -2.4882 1.3609 1.0181,3-1|H 2.7846 -2.1719 -0.3837,4-1|H 4.0715 -1.407 0.4892,4-1|H 4.0016 0.6519 1.2005,5-1|H 2.6681 1.7252 0.9737,5-1|H -4.2423 -0.2943 0.6535,1-1',
  '3-guanidinopropionamide|C4H10N4O|10559009|3d|19|18|O 2.5612 -1.2981 0.0116|N -1.2472 0.6508 2.0E-4|N 3.5977 0.7538 0.0018|N -3.5622 0.7407 0.0114|N -2.6076 -1.3289 -0.0068|C 1.1917 0.7071 -0.0083|C -0.0426 -0.1829 -0.0108,1-1,5-1|C 2.4942 -0.0725 -3.0E-4,0-2,2-1,5-1|C -2.3851 0.0301 0.0013,1-2,3-1,4-1|H 1.1838 1.356 -0.8928,5-1|H 1.1773 1.3601 0.8732,5-1|H -0.0202 -0.8321 0.8735,6-1|H -0.0257 -0.8191 -0.9045,6-1|H 4.5369 0.37 0.0096,2-1|H 3.5182 1.7657 -0.0057,2-1|H -3.5616 1.7549 0.0177,3-1|H -4.463 0.275 0.0115,3-1|H -3.5501 -1.7039 -0.0058,4-1|H -1.8492 -2.0016 -0.0154,4-1',
  '3-guanidinopropionic acid|C4H9N3O2|67701|3d|18|17|O -3.1372 -0.598 -0.5737|O -1.7747 -0.6037 1.245|N 0.7716 -0.1121 -0.4037|N 2.7625 -1.2969 -0.3785|N 2.7803 0.7759 0.5692|C 0.0605 1.1175 -0.046,2-1|C -1.3862 1.0219 -0.4994,5-1|C -2.1014 -0.1285 0.1651,0-1,1-2,6-1|C 2.0246 -0.1762 -0.078,2-2,3-1,4-1|H 0.523 1.9805 -0.5401,5-1|H 0.0961 1.2779 1.0387,5-1|H -1.4162 0.8689 -1.5846,6-1|H -1.9254 1.9439 -0.2602,6-1|H 2.3436 -2.0869 -0.8569,3-1|H 3.7441 -1.3671 -0.1336,3-1|H 3.7607 0.6145 0.7733,4-1|H 2.3939 1.6658 0.8631,4-1|H -3.5875 -1.3515 -0.1357,0-1',
  '3-hydrazino-2,4-diketo-butyric acid|C4H6N2O4|23443522|3d|16|15|O -0.4038 -0.6645 1.5302|O 0.8353 2.3609 0.4606|O -2.6808 -0.396 0.4953|O -1.7411 0.287 -1.4828|N 1.9775 -0.7805 0.0493|N 1.7527 -2.08 -0.4949,4-1|C 0.8956 0.0929 -0.3948,4-1|C -0.3566 -0.258 0.3777,0-2,6-1|C 1.3949 1.5051 -0.2174,1-2,6-1|C -1.6736 -0.0669 -0.3231,2-1,3-2,7-1|H 0.7215 -0.0341 -1.4705,6-1|H 1.9994 -0.8296 1.0674,4-1|H 2.3132 1.758 -0.7775,8-1|H 1.9006 -2.0538 -1.5035,5-1|H 2.4604 -2.7159 -0.1291,5-1|H -3.5564 -0.307 0.062,2-1',
  '3-hydrazino-2-hydroxy-propionic acid|C3H8N2O3|21532224|3d|16|15|O -1.1557 -1.8322 0.1123|O -0.6452 1.6975 0.3283|O -2.3354 0.4729 -0.5747|N 1.8403 0.2714 0.3288|N 3.0802 0.191 -0.3718,3-1|C -0.4321 -0.6552 0.4467,0-1|C 0.9113 -0.6773 -0.2796,3-1,5-1|C -1.2633 0.5318 0.0101,1-1,2-2,5-1|H -0.3157 -0.6415 1.5361,5-1|H 1.3252 -1.6938 -0.2351,6-1|H 0.7595 -0.4453 -1.3427,6-1|H 1.9938 0.0169 1.3041,3-1|H -1.9622 -1.845 0.6559,0-1|H 2.9617 0.5697 -1.311,4-1|H 3.7573 0.7987 0.0878,4-1|H -1.1648 2.4779 0.0396,1-1',
  '3-hydrazino-2-methyl-propionitrile|C4H9N3|15557916|3d|16|15|N -1.9437 -0.2044 -0.2094|N -2.9991 0.6609 0.2068,0-1|N 2.7698 0.8885 0.1639|C 0.5275 -0.3819 -0.3954|C -0.6746 0.4685 0.0471,0-1,3-1|C 0.5373 -1.7611 0.2677,3-1|C 1.7827 0.3295 -0.0808,2-3,3-1|H 0.4772 -0.5278 -1.4823,3-1|H -0.6407 1.432 -0.481,4-1|H -0.5848 0.69 1.1201,4-1|H 0.5434 -1.6784 1.3608,5-1|H 1.4295 -2.3274 -0.0239,5-1|H -0.3352 -2.3543 -0.0243,5-1|H -2.0378 -0.3974 -1.2058,0-1|H -3.0456 1.4656 -0.4177,1-1|H -3.8867 0.1721 0.0972,1-1',
  '3-hydrazino-3-keto-N-methyl-propionamide|C4H9N3O2|2771372|3d|18|17|O -1.2422 -1.1069 0.7698|O 1.2406 -1.0829 -0.7589|N -2.3697 0.6345 -0.2739|N 2.4029 0.6437 0.2744|N 3.6285 0.0318 0.1069,3-1|C 0.0109 0.8201 0.0469|C -1.2457 -0.0071 0.222,0-2,2-1,5-1|C 1.2669 0.0079 -0.1919,1-2,3-1,5-1|C -3.6921 0.059 -0.1952,2-1|H 0.1228 1.4297 0.9512,5-1|H -0.096 1.5013 -0.8053,5-1|H -2.2834 1.5659 -0.6694,2-1|H 2.3784 1.5519 0.7272,3-1|H -4.2659 0.3905 -1.0638,8-1|H -4.1694 0.4196 0.7194,8-1|H -3.6389 -1.0324 -0.176,8-1|H 4.0466 -0.0509 1.0326,4-1|H 4.2165 0.6844 -0.41,4-1',
  '3-hydrazino-3-keto-propionamide|C3H7N3O2|319487|3d|15|14|O -0.7972 -1.1001 0.7432|O 1.7453 -1.0634 -0.7081|N -1.9378 0.6362 -0.2982|N 2.8173 0.6537 0.3809|N -3.1639 0.0136 -0.1822,2-1|C 0.4395 0.8326 0.0143|C -0.8128 -1.0E-4 0.1947,0-2,2-1,5-1|C 1.7095 0.0275 -0.1446,1-2,3-1,5-1|H 0.3471 1.4651 -0.8763,5-1|H 0.5162 1.492 0.8866,5-1|H -1.9055 1.5529 -0.7329,2-1|H 3.733 0.2193 0.3318,3-1|H 2.7694 1.5627 0.8297,3-1|H -3.7728 0.6526 0.3272,4-1|H -3.5511 -0.0543 -1.1225,4-1',
  '3-hydrazino-3-keto-propionamidine|C3H8N4O|21693370|3d|16|15|O -0.6808 -1.2103 -0.439|N -1.9974 0.5919 0.2128|N 2.2672 -0.5248 1.0923|N -3.1816 -0.0813 -0.0067,1-1|N 2.2775 0.2752 -1.1286|C 0.3871 0.8369 0.2594|C -0.7998 -0.0572 -0.0322,0-2,1-1,5-1|C 1.7277 0.1695 0.0419,2-1,4-2,5-1|H 0.3228 1.7203 -0.3872,5-1|H 0.3237 1.1767 1.2999,5-1|H -2.0435 1.549 0.548,1-1|H 1.7957 -0.5922 1.9881,2-1|H 3.1588 -1.0003 1.0044,2-1|H -3.7005 -0.0606 0.8702,3-1|H -3.7215 0.4775 -0.6662,3-1|H 3.1687 -0.233 -1.1212,4-1',
  '3-hydrazino-3-keto-propionic acid|C3H6N2O3|3659432|3d|14|13|O -0.9915 1.231 0.7122|O 2.8243 -0.7006 0.0625|O 1.6048 1.0218 -0.7823|N -1.7654 -0.7355 -0.2571|N -3.0167 -0.2166 -0.5193,3-1|C 0.4937 -0.6574 0.5474|C -0.822 0.0656 0.3614,0-2,3-1,5-1|C 1.6728 -0.0083 -0.1248,1-1,2-2,5-1|H 0.4252 -1.6863 0.1776,5-1|H 0.6895 -0.6938 1.6251,5-1|H -1.582 -1.6944 -0.5353,3-1|H -3.6926 -0.8326 -0.0696,4-1|H -3.1724 -0.3124 -1.5219,4-1|H 3.5853 -0.2736 -0.3858,1-1',
  '3-hydrazinobutan-1-ol|C4H12N2O|23197549|3d|19|18|O -2.8168 0.5229 0.0555|N 1.4512 0.3834 0.5714|N 1.9278 1.4864 -0.1114,1-1|C 0.8112 -0.5004 -0.403,1-1|C -0.6077 -0.0219 -0.7435,3-1|C 0.7742 -1.9173 0.168,3-1|C -1.5399 0.0468 0.4631,0-1,4-1|H 1.3948 -0.5549 -1.3333,3-1|H -1.0511 -0.6885 -1.4951,4-1|H -0.5748 0.9635 -1.2267,4-1|H 0.3114 -1.9596 1.1597,5-1|H 0.2212 -2.5921 -0.4946,5-1|H 1.79 -2.3174 0.2683,5-1|H -1.1563 0.7305 1.2264,6-1|H -1.687 -0.9393 0.912,6-1|H 2.2311 -0.0962 1.0199,1-1|H 2.7262 1.2312 -0.692,2-1|H 2.2776 2.1767 0.5515,2-1|H -3.3775 0.5522 0.8494,0-1',
  '3-hydrazinobutylhydrazine|C4H14N4|22311178|3d|22|21|N 1.5735 -0.807 0.5025|N -2.592 0.3586 0.1923|N 2.6086 -1.4929 -0.1976,0-1|N -3.5735 -0.6313 -0.1126,1-1|C 1.2143 0.3823 -0.271,0-1|C -0.1955 0.8737 0.1008,4-1|C -1.2835 -0.1655 -0.1845,1-1,5-1|C 2.2481 1.4821 -0.03,4-1|H 1.1954 0.1529 -1.3461,4-1|H -0.2215 1.1491 1.1641,5-1|H -0.414 1.7898 -0.4643,5-1|H -1.2647 -0.4225 -1.2516,6-1|H -1.0776 -1.0803 0.3845,6-1|H 3.2511 1.175 -0.3454,7-1|H 2.2967 1.7655 1.0277,7-1|H 1.9904 2.381 -0.601,7-1|H 1.9054 -0.5383 1.428,0-1|H -2.7894 1.1988 -0.3504,1-1|H 2.9275 -2.2759 0.3719,2-1|H 2.2245 -1.9079 -1.0461,2-1|H -3.4627 -1.4222 0.5214,3-1|H -4.4977 -0.2482 0.0823,3-1',
  '3-hydrazinobutyronitrile|C4H9N3|13671079|3d|16|15|N 1.7642 -0.6685 -0.1905|N 2.8346 0.0585 0.4061,0-1|N -2.9907 0.2465 0.3092|C 0.5086 -0.0106 0.1811,0-1|C -0.68 -0.821 -0.3581,3-1|C 0.5343 1.4183 -0.3637,3-1|C -1.971 -0.2233 0.016,2-3,4-1|H 0.4201 0.035 1.2762,3-1|H -0.6216 -0.8966 -1.4513,4-1|H -0.6382 -1.8456 0.0323,4-1|H -0.4028 1.9419 -0.1461,5-1|H 1.3265 2.0297 0.0822,5-1|H 0.6684 1.4294 -1.4519,5-1|H 1.7707 -1.6253 0.1613,0-1|H 2.8107 -0.0676 1.4177,1-1|H 3.7184 -0.3438 0.0965,1-1',
  '3-hydrazinopropan-1-ol|C3H10N2O|12886823|3d|16|15|O 3.025 0.2403 -0.0036|N -1.8098 0.5324 -0.0087|N -3.0106 -0.2391 0.0033,1-1|C 0.6347 0.3925 0.0121|C -0.6772 -0.3855 -0.0013,1-1,3-1|C 1.8379 -0.5406 -0.0019,0-1,3-1|H 0.6902 1.0651 -0.8538,3-1|H 0.6901 1.0394 0.8973,3-1|H -0.7159 -1.0393 0.8798,4-1|H -0.7059 -1.0245 -0.8932,4-1|H 1.8345 -1.1693 -0.8979,5-1|H 1.8445 -1.1829 0.8845,5-1|H -1.7822 1.1252 0.8202,1-1|H -3.1073 -0.7035 0.906,2-1|H -3.8071 0.3923 -0.0716,2-1|H 3.7741 -0.3797 -0.0125,0-1',
  '3-hydrazinopropane-1,2-diol|C3H10N2O2|20461799|3d|17|16|O -1.319 -1.5573 0.0938|O -2.5528 0.9512 -0.1129|N 1.714 0.5395 -0.2445|N 3.0593 0.2489 0.135,2-1|C -0.5779 -0.4007 -0.3053,0-1|C 0.8856 -0.6108 0.0905,2-1,4-1|C -1.2092 0.8292 0.3433,1-1,4-1|H -0.666 -0.331 -1.3964,4-1|H 1.2551 -1.518 -0.4073,5-1|H 0.9317 -0.816 1.1691,5-1|H -0.6772 1.7477 0.0797,6-1|H -1.2373 0.7236 1.4329,6-1|H 1.68 0.6993 -1.2508,2-1|H -2.2459 -1.4112 -0.162,0-1|H -2.9306 1.7353 0.3209,1-1|H 3.6569 1.0212 -0.1575,3-1|H 3.1232 0.2198 1.1523,3-1',
  '3-hydrazinopropionic acid|C3H8N2O2|97279|3d|15|14|O -2.6839 -0.7398 -0.0216|O -1.7092 1.3107 0.0039|N 2.1413 -0.547 -0.0019|N 3.2528 0.3584 -0.0081,2-1|C 0.9195 0.2115 -0.0046,2-1|C -0.3111 -0.6856 0.0272,4-1|C -1.6094 0.0918 0.0051,0-1,1-2,5-1|H 0.8816 0.8888 0.8596,4-1|H 0.8685 0.8437 -0.9014,4-1|H -0.3044 -1.2972 0.9372,5-1|H -0.3057 -1.3509 -0.8443,5-1|H 2.1926 -1.1335 0.8302,2-1|H 3.2994 0.8417 0.8886,3-1|H 4.1137 -0.1827 -0.0781,3-1|H -3.5298 -0.2433 -0.0395,0-1',
  '3-hydrazinopropionitrile|C3H7N3|136177|3d|13|12|N -1.8592 0.4473 -0.0098|N -2.9003 -0.5288 0.0061,0-1|N 2.8957 -0.481 -0.0031|C -0.5789 -0.2508 -0.0022,0-1|C 0.5726 0.7515 0.0073,3-1|C 1.8701 0.0618 0.0016,2-3,4-1|H -0.4996 -0.9027 0.8787,3-1|H -0.494 -0.8914 -0.8904,3-1|H 0.5072 1.4077 -0.869,4-1|H 0.5073 1.3927 0.8947,4-1|H -1.9382 1.0372 0.818,0-1|H -2.9105 -1.0005 0.9101,1-1|H -3.7981 -0.0522 -0.0692,1-1',
  '3-hydrazinopropylamine|C3H11N3|11407861|3d|17|16|N -1.8383 -0.5359 0.0107|N 3.0811 -0.2384 -0.0102|N -3.0306 0.2482 -0.0116,0-1|C 0.6344 -0.3866 -6.0E-4|C -0.6959 0.3697 0.0022,0-1,3-1|C 1.8493 0.5429 0.0095,1-1,3-1|H 0.6795 -1.0337 -0.8868,3-1|H 0.6743 -1.0473 0.8758,3-1|H -0.731 1.0202 -0.8818,4-1|H -0.7282 1.017 0.8883,4-1|H 1.8331 1.1766 0.9029,5-1|H 1.8271 1.1991 -0.8669,5-1|H -1.8125 -1.1345 -0.8141,0-1|H 3.1242 -0.8323 0.817,1-1|H 3.8808 0.3907 0.0481,1-1|H -3.1191 0.707 -0.9181,2-1|H -3.8341 -0.3741 0.0647,2-1',
  '3-hydrazinopropylhydrazine|C3H12N4|15055044|3d|19|18|N 2.4591 0.4807 0.0155|N -2.4692 0.4851 -0.0159|N 3.6139 -0.3571 -0.0108,0-1|N -3.6129 -0.3683 0.0101,1-1|C 0.0080 0.4831 6.0E-4|C 1.276 -0.3726 -6.0E-4,0-1,4-1|C -1.275 -0.3509 0.0011,1-1,4-1|H 0.0126 1.1381 0.8822,4-1|H 0.0102 1.1386 -0.8805,4-1|H 1.2737 -1.0149 -0.8909,5-1|H 1.2681 -1.0238 0.8826,5-1|H -1.2736 -0.996 0.8897,6-1|H -1.2672 -1.0053 -0.8803,6-1|H 2.4629 1.085 -0.8056,0-1|H -2.4807 1.0901 0.8045,1-1|H 3.6819 -0.8144 -0.9197,2-1|H 4.4452 0.2271 0.0697,2-1|H -3.6758 -0.825 0.9196,3-1|H -4.4518 0.2046 -0.0723,3-1',
  '3-hydrazonobutyrohydrazide|C4H10N4O|4076508|3d|19|18|O -1.0043 0.8199 -0.9613|N -2.4633 -0.2922 0.4674|N 2.0334 0.6337 0.6141|N -3.5873 0.2771 -0.0949,1-1|N 3.2266 0.7657 0.0095,2-1|C -0.1087 -0.6792 0.7025|C 1.2864 -0.3461 0.2005,2-2,5-1|C -1.2177 0.0417 -0.0346,0-2,1-1,5-1|C 1.8349 -1.2206 -0.9033,6-1|H -0.2716 -1.7604 0.6395,5-1|H -0.1587 -0.3924 1.7596,5-1|H 2.6965 -1.7929 -0.5473,8-1|H 2.1035 -0.6268 -1.782,8-1|H 1.0734 -1.939 -1.2231,8-1|H -2.5875 -0.9429 1.2368,1-1|H -4.0912 0.7431 0.6586,3-1|H -4.1852 -0.4892 -0.4012,3-1|H 3.7026 1.5792 0.3973,4-1|H 3.8206 -0.0339 0.228,4-1',
  '3-hydroperoxy-2-methyl-prop-1-ene|C4H8O2|10027572|3d|14|13|O -1.2958 0.2386 -0.4359|O -2.6244 -0.1049 0.0419,0-1|C 1.0157 -0.0754 0.0795|C -0.4007 -0.3709 0.4844,0-1,2-1|C 1.4239 1.3693 0.0472,2-1|C 1.8813 -1.0567 -0.2172,2-2|H -0.5933 -1.4502 0.5061,3-1|H -0.586 0.0278 1.4888,3-1|H 1.2635 1.8306 1.0271,4-1|H 0.8372 1.9182 -0.6962,4-1|H 2.4818 1.4928 -0.2083,4-1|H 1.5858 -2.1001 -0.1845,5-1|H 2.9058 -0.8396 -0.5008,5-1|H -2.7709 -0.8333 -0.5857,1-1',
  '3-hydroperoxy-2-methyl-propionic acid|C4H8O4|21657410|3d|16|15|O -1.6893 0.4073 0.4568|O 2.1121 0.8762 0.8359|O 0.926 1.2038 -1.0699|O -3.0529 0.3537 -0.0409,0-1|C 0.4266 -0.7394 0.3193|C -1.0318 -0.7029 -0.1435,0-1,4-1|C 1.1515 -1.9357 -0.2876,4-1|C 1.1577 0.537 -0.0701,1-1,2-2,4-1|H 0.4372 -0.8036 1.4148,4-1|H -1.5456 -1.624 0.1554,5-1|H -1.0936 -0.6055 -1.2343,5-1|H 1.1639 -1.8809 -1.3819,6-1|H 2.1929 -1.9722 0.0504,6-1|H 0.6686 -2.8743 0.0031,6-1|H 2.5779 1.702 0.5839,1-1|H -2.9351 1.0323 -0.7275,3-1',
  '3-hydroperoxy-3-hydroxy-butan-2-one|C4H8O4|45085148|3d|16|15|O -1.2339 0.465 0.7596|O -0.9888 -0.6476 -1.3006|O 1.5197 0.3002 -1.2281|O -1.2026 1.7429 0.0629,0-1|C -0.4386 -0.4294 -0.0074,0-1,1-1|C -0.4572 -1.779 0.704,4-1|C 1.0096 0.0661 -0.1313,2-2,4-1|C 1.792 0.2817 1.1408,6-1|H -1.4713 -2.1965 0.7153,5-1|H 0.1921 -2.5074 0.2053,5-1|H -0.1424 -1.6909 1.7494,5-1|H 2.0609 -0.6814 1.5801,7-1|H 1.2045 0.8711 1.8487,7-1|H 2.7089 0.8337 0.9144,7-1|H -1.0931 -1.5993 -1.464,1-1|H -2.0507 1.6249 -0.3979,3-1',
  '3-hydroperoxybut-1-ene|C4H8O2|10479693|3d|14|13|O -0.9268 -0.7751 -0.3626|O -2.2186 -0.5283 0.2633,0-1|C -0.0325 0.1684 0.2217,0-1|C -0.549 1.5762 -0.0442,2-1|C 1.322 -0.0383 -0.387,2-1|C 2.4049 -0.4029 0.3089,4-2|H 0.0036 -0.0104 1.3036,2-1|H -1.4806 1.774 0.4965,3-1|H 0.178 2.3319 0.273,3-1|H -0.7633 1.7261 -1.1089,3-1|H 1.4206 0.1081 -1.46,4-1|H 3.3573 -0.542 -0.1908,5-1|H 2.363 -0.568 1.3797,5-1|H -2.1562 -1.2534 0.9082,1-1',
  '3-hydroperoxybut-3-enoic acid|C4H6O4|20612950|3d|14|13|O -1.6147 -0.2252 -0.8982|O 2.7362 0.0697 -0.3771|O 1.1831 -1.0356 0.8645|O -2.0181 -1.3165 -0.0393,0-1|C 0.5276 0.8555 -0.5419|C -0.88 0.6168 -0.0858,0-1,4-1|C 1.4729 -0.1522 0.0716,1-1,2-2,4-1|C -1.4069 1.1874 1.0063,5-2|H 0.8579 1.8586 -0.2482,4-1|H 0.585 0.7805 -1.6335,4-1|H -2.4362 1.0054 1.2963,7-1|H -0.8199 1.853 1.6301,7-1|H 3.3775 -0.5646 0.0086,1-1|H -1.3544 -1.951 -0.3607,3-1',
  '3-hydroperoxyprop-1-ene|C3H6O2|10982484|3d|11|10|O -1.0787 0.5292 0.0612|O -2.3328 -0.1975 0.1676,0-1|C -0.1025 -0.4563 -0.245,0-1|C 1.2274 0.2094 -0.373,2-1|C 2.2865 -0.0848 0.3891,3-2|H -0.0983 -1.2178 0.5433,2-1|H -0.3591 -0.9378 -1.1952,2-1|H 1.3322 0.9744 -1.1377,3-1|H 3.2279 0.4341 0.2449,4-1|H 2.2357 -0.8412 1.1644,4-1|H -2.6533 0.026 -0.7229,1-1',
  '3-hydroperoxyprop-1-yne|C3H4O2|19842358|3d|9|8|O -1.0473 -0.5325 1.0E-4|O -2.3835 0.0382 -1.0E-4,0-1|C -0.1667 0.5838 0,0-1|C 1.2268 0.1373 1.0E-4,2-1|C 2.3706 -0.2268 -1.0E-4,3-3|H -0.3642 1.1935 -0.8888,2-1|H -0.3633 1.1943 0.8884,2-1|H -2.5403 -0.0747 0.9531,1-1|H 3.3853 -0.55 -2.0E-4,4-1',
  '3-hydroperoxypropan-1-ol|C3H8O3|14819039|3d|14|13|O -1.7794 0.5558 0.0025|O 3.0102 0.228 0.0091|O -2.9767 -0.2676 0.0065,0-1|C 0.6232 0.3931 -0.0111|C -0.6957 -0.3637 -0.0063,0-1,3-1|C 1.8184 -0.5456 -6.0E-4,1-1,3-1|H 0.6694 1.0699 0.8517,3-1|H 0.6722 1.0559 -0.8845,3-1|H -0.7626 -1.0009 0.8832,4-1|H -0.7703 -0.997 -0.8979,4-1|H 1.809 -1.1803 0.8911,5-1|H 1.8232 -1.182 -0.8912,5-1|H 3.7555 -0.3964 0.0155,1-1|H -3.1572 -0.1856 -0.9456,2-1',
  '3-hydroperoxypropane-1,2-diol|C3H8O4|17977369|3d|15|14|O -0.6525 1.3926 -0.2845|O 1.8738 0.3094 0.3383|O -2.9109 -0.184 0.2027|O 3.0913 -0.3353 -0.122,1-1|C -0.5276 0.0805 0.2687,0-1|C 0.8148 -0.5037 -0.1564,1-1,4-1|C -1.6888 -0.7595 -0.2468,2-1,4-1|H -0.5716 0.1945 1.3576,4-1|H 0.888 -0.5287 -1.2502,5-1|H 0.929 -1.521 0.2349,5-1|H -1.6293 -1.7864 0.1269,6-1|H -1.7109 -0.7707 -1.3416,6-1|H -1.5181 1.7423 -0.0117,0-1|H -3.6308 -0.7401 -0.1412,2-1|H 3.2912 -0.7825 0.7181,3-1',
  '3-hydroperoxypropionamide|C3H7NO3|42627631|3d|14|13|O 1.5347 -0.1543 -0.495|O -0.9569 -1.2855 0.3269|O 2.8949 -0.3805 -0.0372,0-1|N -2.6459 0.1362 -0.3143|C -0.4586 1.0742 0.0429|C 0.9784 0.7668 0.4344,0-1,4-1|C -1.3467 -0.1569 0.0423,1-2,3-1,4-1|H -0.8825 1.8113 0.7337,4-1|H -0.4815 1.4944 -0.9699,4-1|H 1.0158 0.3303 1.4392,5-1|H 1.5703 1.6887 0.4265,5-1|H -2.9459 1.0779 -0.5455,3-1|H -3.3519 -0.5912 -0.3572,3-1|H 2.7111 -1.2256 0.4077,2-1',
  '3-hydroperoxypropionic acid|C3H6O4|20549784|3d|13|12|O -1.4783 0.0671 -0.5625|O 2.3497 -0.171 -0.7824|O 1.1846 1.2231 0.5835|O -2.8413 0.4436 -0.2285,0-1|C 0.4393 -1.0622 0.3341|C -0.9924 -0.6218 0.5826,0-1,4-1|C 1.3384 0.1212 0.0731,1-1,2-2,4-1|H 0.8341 -1.6175 1.19,4-1|H 0.4638 -1.7082 -0.5514,4-1|H -1.0497 0.0409 1.4539,5-1|H -1.622 -1.4993 0.7675,5-1|H 2.931 0.6033 -0.9401,1-1|H -2.6352 1.3641 0.0084,3-1',
  '3-hydroximino-2-methyl-acrylic acid|C4H5NO3|22402770|3d|13|12|O -0.4471 -1.7043 5.0E-4|O -2.4275 -0.5858 -3.0E-4|O 2.5505 -0.809 5.0E-4|N 2.0977 0.5118 -3.0E-4,2-1|C -0.3758 0.6487 -7.0E-4|C -1.1188 1.9502 9.0E-4,4-1|C -1.2054 -0.5828 -2.0E-4,0-1,1-2,4-1|C 0.9264 0.5711 -4.0E-4,3-2,4-2|H -1.7544 2.0305 -0.8871,5-1|H -0.434 2.8052 2.0E-4,5-1|H -1.7517 2.0298 0.8908,5-1|H -0.995 -2.5181 8.0E-4,0-1|H 3.5151 -0.6862 5.0E-4,2-1',
  '3-hydroximinobutan-2-one|C4H7NO2|6398969|3d|14|13|O -1.6717 0.0069 -1.1984|O 2.4493 -0.4822 -0.0039|N 1.1059 -0.848 -0.1044,1-1|C 0.3382 0.1899 -0.0078,2-2|C -1.1409 -0.0692 -0.1007,0-2,3-1|C 0.772 1.6059 0.2406,3-1|C -1.8528 -0.4035 1.1747,4-1|H -0.0824 2.2852 0.178,5-1|H 1.511 1.9049 -0.5075,5-1|H 1.2118 1.6805 1.2388,5-1|H -1.745 0.4207 1.8841,6-1|H -2.9162 -0.5548 0.9697,6-1|H -1.4409 -1.323 1.5975,6-1|H 2.8933 -1.3425 -0.0915,1-1',
  '3-hydroxy-1,1-dimethyl-urea|C3H8N2O2|354650|3d|15|14|O 0.5978 -1.4985 0.0201|O 2.5587 0.277 -0.0165|N -1.0559 0.1324 0.0196|N 1.2214 0.7041 -0.0088,1-1|C -1.4669 1.5346 0.0086,2-1|C -2.1356 -0.8444 -0.0335,2-1|C 0.2804 -0.3051 0.0104,0-2,2-1,3-1|H -0.7411 2.1701 0.5203,4-1|H -2.4297 1.6396 0.5177,4-1|H -1.5654 1.8552 -1.0322,4-1|H -1.7578 -1.8695 -0.0594,5-1|H -2.7288 -0.6622 -0.9343,5-1|H -2.7657 -0.7215 0.8522,5-1|H 1.0614 1.663 -0.2915,3-1|H 2.7676 0.3542 0.9299,1-1',
  '3-hydroxy-1-methyl-1-(methylamino)urea|C3H9N3O2|23526199|3d|17|16|O 1.2403 1.4288 -0.3354|O 2.6254 -0.8077 0.0109|N -0.7747 0.4135 0.1856|N -1.4757 -0.7447 0.5501,2-1|N 1.2341 -0.8009 0.1913,1-1|C -1.5809 1.6143 0.0279,2-1|C 0.6135 0.4144 -0.0142,0-2,2-1,4-1|C -1.8819 -1.5176 -0.6162,3-1|H -2.2987 -0.4655 1.0828,3-1|H -2.3416 1.4457 -0.74,5-1|H -0.9641 2.4661 -0.2705,5-1|H -2.0645 1.8481 0.9814,5-1|H -1.0241 -1.8313 -1.2194,7-1|H -2.57 -0.953 -1.2539,7-1|H -2.3997 -2.424 -0.287,7-1|H 0.7744 -1.6958 0.3071,4-1|H 2.9177 -0.6854 0.9301,1-1',
  '3-hydroxy-1-nitro-butan-2-one|C4H7NO4|17845229|3d|16|15|O -2.6768 -0.9278 0.3533|O -0.2202 -1.3391 -0.5442|O 2.5553 -0.0781 -0.9771|O 2.394 -0.0224 1.2196|N 1.9542 0.1992 0.0767,2-1,3-2|C -1.8104 0.1945 0.4101,0-1|C -0.4309 -0.2096 -0.1006,1-2,5-1|C 0.6419 0.8538 -0.0333,4-1,6-1|C -2.4072 1.3295 -0.4044,5-1|H -1.7065 0.4824 1.4619,5-1|H 0.6299 1.4668 -0.9379,7-1|H 0.5137 1.4818 0.8527,7-1|H -2.4888 1.0485 -1.4605,8-1|H -3.4195 1.5632 -0.0579,8-1|H -1.8002 2.2375 -0.3406,8-1|H -3.5011 -0.685 0.8085,0-1',
  '3-hydroxy-2-(N\'-methylhydrazino)propionic acid|C4H10N2O3|23563726|3d|19|18|O -2.5596 1.3053 0.2268|O -1.3354 -1.579 0.9122|O -0.117 -1.715 -1.0008|N 1.0109 0.7458 -0.3408|N 1.9715 0.3615 0.6512,3-1|C -0.3193 0.4233 0.1728,3-1|C -1.3704 1.2572 -0.5546,0-1,5-1|C -0.5516 -1.0562 -0.0669,1-1,2-2,5-1|C 3.2708 0.2571 2.0E-4,4-1|H -0.3826 0.6279 1.2509,5-1|H -1.0381 2.2929 -0.6856,6-1|H -1.6158 0.8409 -1.5379,6-1|H 1.0951 1.7503 -0.4959,3-1|H 2.0107 1.0742 1.3795,4-1|H 3.2642 -0.509 -0.7831,8-1|H 4.0235 -0.0369 0.7385,8-1|H 3.5853 1.2117 -0.4361,8-1|H -3.2028 1.8434 -0.2655,0-1|H -1.5019 -2.5359 0.7749,1-1',
  '3-hydroxy-2-(hydroxyamino)butyric acid|C4H9NO4|21126124|3d|18|17|O -0.3958 2.1054 0.5997|O 2.4817 -0.8317 0.539|O -2.1328 -0.0153 0.6103|O -1.3328 -1.6622 -0.7268|N 1.2255 -1.1689 -0.0979,1-1|C 0.2442 -0.2485 0.4849,4-1|C 0.5395 1.1901 0.0321,0-1,5-1|C 0.498 1.3609 -1.4814,6-1|C -1.1274 -0.7297 0.0402,2-1,3-2,5-1|H 0.2607 -0.3228 1.58,5-1|H 1.5282 1.5039 0.3871,6-1|H 0.7028 2.405 -1.7449,7-1|H -0.4953 1.1366 -1.8848,7-1|H 1.2364 0.7351 -1.9908,7-1|H 1.0756 -2.1097 0.2653,4-1|H -0.359 1.9987 1.5656,0-1|H 3.0447 -0.7502 -0.2494,1-1|H -3.0154 -0.3356 0.326,2-1',
  '3-hydroxy-2-(hydroxyamino)propionic acid|C3H7NO4|23178865|3d|15|14|O 0.0659 -2.3562 0.0281|O -2.5385 0.5632 0.3205|O 2.0402 -0.326 0.4357|O 1.3741 1.6882 -0.3781|N -1.2469 1.0555 -0.115,1-1|C -0.2927 0.0137 0.2612,4-1|C -0.5018 -1.2191 -0.6137,0-1,5-1|C 1.0998 0.5806 0.0613,2-1,3-2,5-1|H -0.3954 -0.2233 1.328,5-1|H -1.562 -1.4457 -0.766,6-1|H -0.0302 -1.1045 -1.5964,6-1|H -1.1374 1.8631 0.4975,4-1|H -0.0789 -3.1175 -0.5594,0-1|H -3.0486 0.7082 -0.4944,1-1|H 2.9501 0.0187 0.311,2-1',
  '3-hydroxy-2-(methylamino)propionaldehyde|C4H9NO2|20402311|3d|16|15|O -2.4204 -0.3514 -0.4297|O 0.2931 2.1625 -0.1814|N 1.0923 -1.0401 0.3542|C -0.041 -0.2474 -0.1096,2-1|C -1.3478 -0.9004 0.329,0-1,3-1|C 0.1439 1.1382 0.4776,1-2,3-1|C 2.28 -0.7613 -0.4402,2-1|H -0.047 -0.1562 -1.2036,3-1|H -1.5518 -0.731 1.3918,4-1|H -1.3399 -1.979 0.1377,4-1|H 0.8787 -2.0336 0.2665,2-1|H 0.1345 1.1911 1.5815,5-1|H 2.5939 0.2841 -0.3578,6-1|H 2.1278 -1.0081 -1.4963,6-1|H 3.1093 -1.3752 -0.0741,6-1|H -3.2355 -0.7874 -0.1277,0-1',
  '3-hydroxy-2-(methylamino)propionamide|C4H10N2O2|14241499|3d|18|17|O -2.4516 -0.3901 -0.3031|O 0.1172 1.295 1.2846|N 1.0981 -1.2628 0.2239|N 0.1875 1.7913 -0.9555|C -0.0472 -0.5315 -0.3126,2-1|C -1.349 -1.1122 0.2351,0-1,4-1|C 0.0993 0.9242 0.1128,1-2,3-1,4-1|C 2.3458 -0.7139 -0.2853,2-1|H -0.0658 -0.6037 -1.4076,4-1|H -1.4643 -2.1672 -0.0361,5-1|H -1.4029 -1.0327 1.3263,5-1|H 1.0262 -2.2434 -0.047,2-1|H 2.3587 -0.6693 -1.3796,7-1|H 3.1698 -1.3668 0.0223,7-1|H 2.5707 0.276 0.1236,7-1|H 0.282 2.7904 -0.806,3-1|H 0.1678 1.4785 -1.9207,3-1|H -2.4215 -0.4874 -1.2702,0-1',
  '3-hydroxy-2-(methylamino)propionic acid|C4H9NO3|554048|3d|17|16|O -2.4605 0.3633 0.3005|O 0.2437 -1.7193 0.9835|O 0.1224 -1.3524 -1.2556|N 1.0739 1.2707 -0.2436|C -0.0577 0.5249 0.3047,3-1|C -1.3645 1.0923 -0.2423,0-1,4-1|C 0.1106 -0.9242 -0.1103,1-1,2-2,4-1|C 2.3321 0.7447 0.2633,3-1|H -0.0723 0.5899 1.4004,4-1|H -1.4889 2.1475 0.0243,5-1|H -1.4198 1.0067 -1.3331,5-1|H 0.9884 2.2518 0.0217,3-1|H 2.3525 0.7136 1.3579,7-1|H 3.1455 1.4043 -0.0577,7-1|H 2.5666 -0.2475 -0.1342,7-1|H -2.4306 0.4664 1.267,0-1|H 0.3515 -2.663 0.7381,1-1',
  '3-hydroxy-2-(methylolamino)propionic acid|C4H9NO4|22616841|3d|18|17|O -2.4523 1.4806 0.2495|O 3.3665 0.3337 0.0585|O -1.4742 -1.4975 0.9292|O -0.2993 -1.7443 -1.0|N 1.0476 0.6108 -0.3653|C -0.2982 0.4067 0.1679,4-1|C -1.2829 1.327 -0.5481,0-1,5-1|C -0.6617 -1.0476 -0.0628,2-1,3-2,5-1|C 2.0544 0.1306 0.5711,1-1,4-1|H -0.3207 0.6188 1.2449,5-1|H -0.8637 2.3295 -0.688,6-1|H -1.5774 0.931 -1.5262,6-1|H 1.2122 1.605 -0.5214,4-1|H 1.9884 0.6661 1.5246,8-1|H 1.9426 -0.9422 0.7585,8-1|H -3.0531 2.0713 -0.236,0-1|H 3.989 -0.0016 0.7262,1-1|H -1.7249 -2.4368 0.7981,2-1',
  '3-hydroxy-2-imino-butyric acid|C4H7NO3|21202956|3d|15|14|O 2.2233 0.2734 0.8057|O -1.5909 -0.6468 1.2743|O -2.1473 -0.1264 -0.8936|N 0.0816 1.6989 -0.3177|C 1.1698 -0.4642 0.2122,0-1|C 1.6561 -1.0308 -1.1105,4-1|C -0.0107 0.4466 -0.0185,3-2,4-1|C -1.3818 -0.1506 0.048,1-1,2-2,6-1|H 0.8895 -1.2714 0.8958,4-1|H 1.9847 -0.2318 -1.785,5-1|H 2.5182 -1.6883 -0.9551,5-1|H 0.8684 -1.5997 -1.6145,5-1|H 2.9552 -0.3434 0.9782,0-1|H -0.8484 2.1114 -0.4482,3-1|H -2.4855 -1.0379 1.3696,1-1',
  '3-hydroxy-2-imino-propionic acid|C3H5NO3|49867307|2d|12|11|O 2.5369 -0.095|O 6.001 -0.095|O 5.135 1.405|N 4.269 -1.095|C 3.403 0.405,0-1|C 4.269 -0.095,3-2,4-1|C 5.135 0.405,1-1,2-2,5-1|H 3.8015 0.8799,4-1|H 3.0044 0.8799,4-1|H 2.0 0.215,0-1|H 3.732 -1.405,3-1|H 6.538 0.215,1-1',
  '3-hydroxy-2-imino-propionyl chloride|C3H4ClNO2|18951598|3d|11|10|Cl -1.849 1.3645 0.5113|O 2.5396 0.2791 -0.4015|O -1.6665 -0.9171 -0.8629|N 0.5956 -1.2691 0.9146|C 1.2542 0.8313 -0.2116,1-1|C 0.2814 -0.2328 0.2125,3-2,4-1|C -1.1553 -0.0558 -0.1624,0-1,2-2,5-1|H 0.9231 1.2843 -1.1507,4-1|H 1.3045 1.5968 0.5683,4-1|H 3.1339 1.0098 -0.643,1-1|H 1.6013 -1.2609 1.1172,3-1',
  '3-hydroxy-2-isocyanato-propionic acid|C4H5NO4|19078983|3d|14|13|O -0.6403 1.9952 -0.8032|O -2.3521 -0.4765 0.944|O -1.4727 -1.3452 -0.9586|O 3.1356 -0.4143 0.3687|N 0.9597 -0.305 -0.5083|C -0.0737 0.0332 0.4783,4-1|C -0.2584 1.5437 0.4909,0-1,5-1|C -1.3426 -0.6721 0.0554,1-1,2-2,5-1|C 2.0445 -0.3589 -0.0672,3-2,4-2|H 0.1859 -0.3366 1.4807,5-1|H -1.041 1.8383 1.1978,6-1|H 0.6695 2.0536 0.771,6-1|H -0.7478 2.9601 -0.7482,0-1|H -3.1748 -0.9345 0.669,1-1',
  '3-hydroxy-2-keto-butyraldehyde|C4H6O3|13879722|3d|13|12|O 2.0755 -0.7948 0.1791|O -0.4835 -1.4281 -0.3882|O -2.5444 0.2447 -0.0039|C 1.1172 0.2277 0.4,0-1|C 1.4969 1.4269 -0.4506,3-1|C -0.2493 -0.3023 0.0261,1-2,3-1|C -1.4125 0.6258 0.2375,2-2,5-1|H 1.1279 0.4848 1.4641,3-1|H 0.8455 2.2862 -0.2681,4-1|H 2.5299 1.729 -0.2468,4-1|H 1.4438 1.1818 -1.5177,4-1|H 1.8825 -1.5164 0.8019,0-1|H -1.1668 1.6206 0.6384,6-1',
  '3-hydroxy-2-keto-butyric acid|C4H6O4|188958|3d|14|13|O -2.3392 0.6554 -0.299|O 0.0904 1.6809 0.2546|O 2.3375 0.5453 0.1807|O 1.3464 -1.4613 -0.3285|C -1.2567 -0.2624 -0.3362,0-1|C -1.5105 -1.3825 0.6583,4-1|C 0.0198 0.4939 -0.0307,1-2,4-1|C 1.3123 -0.2695 -0.0991,2-1,3-2,6-1|H -1.1968 -0.6638 -1.3534,4-1|H -0.7907 -2.1994 0.57,5-1|H -2.5138 -1.7985 0.5148,5-1|H -1.4699 -1.0052 1.6866,5-1|H -2.2085 1.2925 -1.0222,0-1|H 3.1989 0.0763 0.1698,2-1',
  '3-hydroxy-2-keto-propionaldehyde|C3H4O3|101392|3d|10|9|O -2.4014 0.0422 0.0012|O -0.0029 1.2996 -0.0044|O 2.3498 -0.0063 -0.0165|C -1.2486 -0.7711 -0.0175,0-1|C -0.0081 0.0781 0.0221,1-2,3-1|C 1.3111 -0.6424 0.0151,2-2,4-1|H -1.2541 -1.3807 -0.9253,3-1|H -1.2683 -1.4182 0.8633,3-1|H 1.2495 -1.7416 0.0397,5-1|H -2.4152 0.5506 -0.8277,0-1',
  '3-hydroxy-2-keto-propionic acid methyl ester|C4H6O4|20681276|3d|14|13|O -1.3427 -0.768 0.37|O 2.8534 -0.6744 -0.1201|O 1.1406 1.2248 0.8062|O -1.292 1.2552 -0.7668|C 1.4903 -0.8188 -0.4646,1-1|C 0.6922 0.3131 0.1274,2-2,4-1|C -0.7799 0.3292 -0.1687,0-1,3-2,5-1|C -2.7619 -0.8611 0.2166,0-1|H 1.3945 -0.7945 -1.5536,4-1|H 1.127 -1.7708 -0.0688,4-1|H -3.0958 -1.7871 0.6923,7-1|H -3.027 -0.8959 -0.8445,7-1|H -3.2528 -0.0163 0.7094,7-1|H 3.3334 -1.4133 -0.5314,1-1',
  '3-hydroxy-2-keto-propionic acid|C3H4O4|964|3d|11|10|O -2.6044 0.1314 -0.0043|O -0.4155 -1.4818 -0.0090|O 2.0194 -0.7972 -0.0026|O 1.4263 1.4192 -0.0135|C -1.3415 0.7662 0.0043,0-1|C -0.2494 -0.2714 0.0098,1-2,4-1|C 1.1651 0.2337 0.0153,2-1,3-2,5-1|H -1.2652 1.3979 0.8935,4-1|H -1.257 1.3769 -0.8982,4-1|H -2.7019 -0.3383 0.8417,0-1|H 2.9553 -0.5044 -0.0243,2-1',
  '3-hydroxy-2-keto-propionitrile|C3H3NO2|21491139|3d|9|8|O 2.3627 -0.345 0.0039|O 0.344 1.4628 -9.0E-4|N -2.4596 -0.424 0.0016|C 1.0457 -0.8564 -0.0042,0-1|C 0.0491 0.2753 -8.0E-4,1-2,3-1|C -1.3419 -0.1126 5.0E-4,2-3,4-1|H 0.9061 -1.4601 -0.9058,3-1|H 0.8998 -1.4713 0.8888,3-1|H 2.9669 -1.107 9.0E-4,0-1',
  '3-hydroxy-2-keto-propionyl chloride|C3H3ClO3|20519190|3d|10|9|Cl 1.7053 -1.48 -0.524|O -2.5922 -0.305 0.1509|O -0.5748 1.2621 -0.7877|O 1.8283 0.8954 0.6847|C -1.2707 -0.6864 0.4659,1-1|C -0.2777 0.2888 -0.1097,2-2,4-1|C 1.1818 0.025 0.1199,0-1,3-2,5-1|H -1.1576 -0.7036 1.5537,4-1|H -1.0981 -1.6831 0.0531,4-1|H -3.1867 -0.9451 0.5778,1-1',
  '3-hydroxy-2-methyl-propionaldehyde|C4H8O2|11029762|3d|14|13|O -1.8101 -0.7699 0.2034|O -0.5122 1.737 -0.326|C 0.5529 -0.3397 0.3784|C -0.5477 -1.0875 -0.3716,0-1,2-1|C 1.9287 -0.7079 -0.1665,2-1|C 0.3885 1.1679 0.2821,1-2,2-1|H 0.4998 -0.5833 1.4464,2-1|H -0.4058 -2.1714 -0.3127,3-1|H -0.5798 -0.8016 -1.4281,3-1|H 2.1106 -1.7835 -0.0724,4-1|H 2.72 -0.1831 0.3801,4-1|H 2.0237 -0.435 -1.2235,4-1|H 1.1434 1.757 0.8322,5-1|H -1.7886 -1.0546 1.133,0-1',
  '3-hydroxy-2-methyl-propionamide|C4H9NO2|11579118|3d|16|15|O -1.8992 1.0986 0.4334|O 0.86 1.0298 -1.0774|N 1.9187 0.3476 0.8411|C -0.2353 -0.6401 0.3139|C -1.5982 -0.1498 -0.1796,0-1,3-1|C 0.0739 -2.0195 -0.2659,3-1|C 0.8801 0.3332 -0.0656,1-2,2-1,3-1|H -0.2668 -0.7089 1.4091,3-1|H -2.3932 -0.8581 0.0759,4-1|H -1.6072 -0.0023 -1.2645,4-1|H 1.0385 -2.3893 0.0982,5-1|H -0.6952 -2.7447 0.0191,5-1|H 0.1267 -1.9869 -1.3598,5-1|H 1.9284 -0.24 1.6686,2-1|H 2.722 0.9518 0.703,2-1|H -1.9249 0.9546 1.3947,0-1',
  '3-hydroxy-2-methyl-propionamidine|C4H10N2O|43368944|3d|17|16|O 1.7981 -1.3096 -0.0293|N -1.3001 -0.2223 1.3056|N -1.5468 -0.9027 -0.9351|C 0.3131 0.5631 -0.4337|C 1.5668 0.0594 0.2836,0-1,3-1|C 0.0882 2.0508 -0.1793,3-1|C -0.9192 -0.2387 -0.0118,1-1,2-2,3-1|H 0.4464 0.4088 -1.5129,3-1|H 1.4747 0.1494 1.3711,4-1|H 2.4437 0.6322 -0.0363,4-1|H 0.9189 2.6412 -0.5798,5-1|H 0.0037 2.2715 0.8902,5-1|H -0.8342 2.3928 -0.6613,5-1|H -0.7929 0.3073 2.0062,1-1|H -2.1113 -0.7424 1.6223,1-1|H 2.6058 -1.5771 0.4417,0-1|H -2.3438 -1.3874 -0.508,2-1',
  '3-hydroxy-2-methyl-propionic acid|C4H8O3|87|3d|15|14|O -1.8799 1.1084 0.4095|O 1.8701 0.3634 0.853|O 0.8752 1.023 -1.0761|C -0.2302 -0.6469 0.3184|C -1.5962 -0.1597 -0.1707,0-1,3-1|C 0.0904 -2.0181 -0.2666,3-1|C 0.8708 0.3299 -0.0674,1-1,2-2,3-1|H -0.2542 -0.7 1.4142,3-1|H -2.3925 -0.8555 0.1133,4-1|H -1.6167 -0.0414 -1.2591,4-1|H 1.0627 -2.3756 0.0895,5-1|H -0.6672 -2.7534 0.0231,5-1|H 0.1345 -1.9838 -1.3609,5-1|H -1.8942 0.9923 1.3748,0-1|H 2.5755 0.9976 0.6032,1-1',
  '3-hydroxy-2-methyl-propionitrile|C4H7NO|17377|3d|13|12|O -1.75 -1.185 0.1176|N 1.8897 -1.1022 -0.1457|C -0.086 0.5674 0.3659|C -1.3693 0.1107 -0.3337,0-1,2-1|C 0.2955 1.9763 -0.0825,2-1|C 1.0201 -0.3671 0.0784,1-3,2-1|H -0.256 0.568 1.4498,2-1|H -1.2337 0.0642 -1.4204,3-1|H -2.1911 0.8011 -0.1155,3-1|H 1.2046 2.3168 0.426,4-1|H 0.4848 2.0178 -1.1614,4-1|H -0.5043 2.6878 0.1489,4-1|H -2.5675 -1.4216 -0.3528,0-1',
  '3-hydroxy-2-methylol-propionaldehyde|C4H8O3|170297|3d|15|14|O 2.1898 0.8115 -0.3548|O -2.5732 0.0033 -0.2611|O 1.0157 -1.7265 0.3073|C -0.1684 0.3294 -0.2626|C 0.9959 1.0948 0.3671,0-1,3-1|C -1.5038 0.6637 0.4043,1-1,3-1|C 0.0439 -1.1761 -0.2003,2-2,3-1|H -0.2186 0.5618 -1.3344,3-1|H 0.8173 2.174 0.3232,4-1|H 1.1469 0.8023 1.4117,4-1|H -1.6987 1.7408 0.3788,5-1|H -1.5133 0.3394 1.4504,5-1|H -0.7383 -1.7849 -0.6865,6-1|H 2.9051 1.3155 0.0693,0-1|H -2.5741 0.3064 -1.1851,1-1',
  '3-hydroxy-2-methylol-propionamide|C4H9NO3|22477304|3d|17|16|O 2.4884 -0.6593 0.2073|O -2.294 -0.8124 0.5709|O -0.8324 1.4211 -1.0011|N 0.5357 1.8286 0.7956|C 0.0848 -0.4853 0.2058|C 1.3215 -1.0173 -0.5251,0-1,4-1|C -1.1725 -1.2772 -0.1702,1-1,4-1|C -0.1315 1.0019 -0.0832,2-2,3-1,4-1|H 0.2283 -0.5846 1.2909,4-1|H 1.4075 -0.6166 -1.5404,5-1|H 1.3043 -2.1099 -0.5842,5-1|H -1.4003 -1.1771 -1.2372,6-1|H -1.0358 -2.3399 0.0564,6-1|H 1.11 1.4718 1.5525,3-1|H 0.4718 2.8376 0.7109,3-1|H 2.5491 0.3111 0.2064,0-1|H -3.058 -1.3487 0.2984,1-1',
  '3-hydroxy-2-methylol-propionic acid amino ester|C4H9NO4|20269382|3d|18|17|O 1.2643 1.9902 -0.6669|O 1.3153 -2.2356 0.0665|O -1.6893 0.0725 0.756|O -0.7625 -0.3108 -1.3321|N -2.9579 -0.0419 0.0545,2-1|C 0.6646 0.0188 0.6165|C 1.0928 1.487 0.652,0-1,5-1|C 1.7326 -0.8772 -0.0171,1-1,5-1|C -0.6599 -0.103 -0.1295,2-1,3-2,5-1|H 0.4987 -0.3407 1.6409,5-1|H 0.3314 2.0975 1.1491,6-1|H 2.0375 1.6004 1.1938,6-1|H 2.684 -0.7781 0.5157,7-1|H 1.8933 -0.6344 -1.0727,7-1|H 1.5348 2.9205 -0.5842,0-1|H 2.0174 -2.7744 -0.3364,1-1|H -2.8831 -0.9591 -0.383,4-1|H -2.868 0.6651 -0.6739,4-1',
  '3-hydroxy-2-methylol-propionic acid|C4H8O4|13418079|3d|16|15|O 2.4456 -0.4132 -0.4809|O -2.3628 -0.7725 -0.089|O -0.7969 1.6504 -0.8294|O 0.4519 1.4777 1.0555|C 0.0446 -0.5247 -0.283|C 1.3875 -1.0931 0.185,0-1,4-1|C -1.1145 -1.2792 0.3698,1-1,4-1|C -0.0554 0.9548 0.0719,2-1,3-2,4-1|H -0.0172 -0.5943 -1.3767,4-1|H 1.4677 -2.1606 -0.0448,5-1|H 1.5303 -0.9637 1.2629,5-1|H -1.0923 -1.1915 1.4618,6-1|H -1.073 -2.3425 0.1132,6-1|H 2.3343 -0.5615 -1.4355,0-1|H -2.4681 0.1266 0.2651,1-1|H -0.8642 2.5998 -0.592,2-1',
  '3-hydroxy-2-methylol-propionitrile|C4H7NO2|19829703|3d|14|13|O 2.4187 -0.4551 0.2756|O -2.423 -0.4602 0.2676|N -0.0063 2.2276 -0.161|C 0.0054 -0.3774 0.2668|C 1.2609 -1.0047 -0.3446,0-1,3-1|C -1.2544 -1.0124 -0.33,1-1,3-1|C -0.0012 1.0822 0.0256,2-3,3-1|H 0.0108 -0.5271 1.3542,3-1|H 1.2693 -2.0877 -0.182,4-1|H 1.3237 -0.8101 -1.4213,4-1|H -1.3124 -0.8394 -1.4108,5-1|H -1.2599 -2.0927 -0.1502,5-1|H 3.1907 -0.8808 -0.1347,0-1|H -3.1873 -0.8999 -0.1422,1-1',
  '3-hydroxy-2-nitro-acrolein|C3H3NO4|7067625|3d|11|10|O 1.9587 -1.4137 0.1785|O -1.9822 -0.994 -0.4262|O -1.9491 1.0374 0.4241|O 1.9815 1.321 -0.171|N -1.3977 0.012 1.0E-4,1-1,2-2|C 0.0235 -0.0122 0.0020,4-1|C 0.6066 -1.201 0.1533,0-1,5-2|C 0.7587 1.2505 -0.1608,3-2,5-1|H 0.0992 -2.1477 0.286,6-1|H 0.1449 2.1563 -0.2939,7-1|H 2.4173 -0.5657 0.062,0-1',
  '3-hydroxy-2-ureido-propionic acid|C4H8N2O4|3687740|3d|18|17|O 1.0244 -2.0665 -0.667|O 2.4057 1.1672 0.9345|O 1.8439 0.8428 -1.2405|O -2.395 0.1043 1.2155|N -0.7027 0.1683 -0.3792|N -2.8978 0.4662 -0.9949|C 0.4117 -0.0646 0.5066,4-1|C 0.7348 -1.5468 0.6249,0-1,6-1|C 1.5973 0.6952 -0.0506,1-1,2-2,6-1|C -2.0224 0.234 0.0507,3-2,4-1,5-1|H 0.1583 0.3451 1.4911,6-1|H -0.1158 -2.1012 1.0346,7-1|H 1.608 -1.7087 1.2652,7-1|H -0.5215 0.2611 -1.3745,4-1|H 1.2254 -3.0114 -0.5555,0-1|H 3.185 1.6403 0.5723,1-1|H -2.5719 0.5713 -1.9498,5-1|H -3.8972 0.5395 -0.8367,5-1',
  '3-hydroxy-3-(hydroxyamino)butan-2-one|C4H9NO3|45085158|3d|17|16|O -0.6152 -1.5282 -0.1022|O 1.871 -0.9711 0.4958|O -2.4253 0.3352 0.5873|N -1.0241 0.6818 0.7383,2-1|C -0.289 -0.1464 -0.2194,0-1,3-1|C -0.5444 0.2691 -1.6668,4-1|C 1.1958 -0.0039 0.1363,1-2,4-1|C 1.8311 1.3636 0.0307,6-1|H -0.3755 1.3393 -1.8263,5-1|H 0.118 -0.2785 -2.3479,5-1|H -1.5703 0.0337 -1.9724,5-1|H -0.8525 0.3489 1.6864,3-1|H 1.279 2.0917 0.6287,7-1|H 1.8668 1.6788 -1.0143,7-1|H 2.8554 1.3167 0.4129,7-1|H -0.6243 -1.7397 0.8468,0-1|H -2.8013 1.2271 0.4965,2-1',
  '3-hydroxy-3-nitro-butan-2-one|C4H7NO4|20447354|3d|16|15|O -0.0599 -1.5883 0.8806|O 2.1206 -0.0352 0.7926|O -1.1752 0.8982 1.3423|O -2.0672 0.5565 -0.6356|N -1.1967 0.3652 0.2237,2-1,3-2|C -0.0498 -0.5714 -0.111,0-1,4-1|C -0.255 -1.2404 -1.4624,5-1|C 1.245 0.2357 -0.0321,1-2,5-1|C 1.4382 1.3797 -0.998,7-1|H -1.1564 -1.8647 -1.4669,6-1|H -0.3307 -0.5205 -2.2842,6-1|H 0.5854 -1.9082 -1.6864,6-1|H 0.6154 2.0932 -0.9169,8-1|H 1.5101 0.9976 -2.0185,8-1|H 2.3685 1.9032 -0.758,8-1|H 0.0161 -1.1646 1.7529,0-1',
  '3-hydroxy-4-(hydroxyamino)butyric acid|C4H9NO4|21614535|3d|18|17|O 0.0372 2.1275 -0.1477|O 3.0029 -0.7384 -0.3451|O -2.3023 -1.5314 -0.2336|O -2.0539 0.4111 0.911|N 1.8862 -1.0104 0.5401,1-1|C 0.5253 0.8248 -0.4702,0-1|C 1.2491 0.2799 0.7667,4-1,5-1|C -0.6197 -0.042 -1.0099,5-1|C -1.7248 -0.3211 -0.0115,2-1,3-2,7-1|H 1.2545 0.9664 -1.2774,5-1|H 0.5408 0.1815 1.5974,6-1|H 1.9887 1.014 1.1135,6-1|H -0.2118 -0.9985 -1.3565,7-1|H -1.0934 0.4545 -1.8648,7-1|H 2.3787 -1.303 1.3831,4-1|H -0.3834 2.49 -0.9461,0-1|H 2.8401 -1.418 -1.0209,1-1|H -3.006 -1.7259 0.4216,2-1',
  '3-hydroxy-4-keto-butyramide|C4H7NO3|21558156|3d|15|14|O 0.9842 1.2585 -0.6834|O -1.9396 1.0452 0.5431|O 3.0615 -0.3709 -0.1365|N -2.7615 -0.9076 -0.3482|C -0.3721 -0.6589 -0.1919|C 0.7553 0.2514 0.2852,0-1,4-1|C -1.7475 -0.0612 0.0473,1-2,3-1,4-1|C 2.0197 -0.5565 0.4843,2-2,5-1|H -0.275 -0.8597 -1.2662,4-1|H -0.339 -1.6201 0.3361,4-1|H 0.5143 0.7297 1.2406,5-1|H 1.9623 -1.3412 1.2588,7-1|H 1.645 1.8716 -0.3183,0-1|H -2.5798 -1.8197 -0.7547,3-1|H -3.7346 -0.6398 -0.245,3-1',
  '3-hydroxy-4-keto-butyric acid|C4H6O4|10396828|3d|14|13|O -0.7901 -1.088 -0.8222|O 2.5595 0.8982 -0.607|O 2.0549 -1.0032 0.5257|O -3.0187 0.3081 -0.3095|C -0.7694 -0.309 0.3636,0-1|C 0.3532 0.7213 0.253,4-1|C 1.7181 0.088 0.088,1-1,2-2,5-1|C -2.1075 0.3846 0.5083,3-2,4-1|H -0.6187 -0.9738 1.2203,4-1|H 0.1699 1.3533 -0.6257,5-1|H 0.3806 1.3677 1.1369,5-1|H -2.2308 0.9802 1.4296,7-1|H -1.4471 -1.794 -0.6968,0-1|H 3.4488 0.4976 -0.7116,1-1',
  '3-hydroxy-4-keto-butyronitrile|C4H5NO2|11815291|3d|12|11|O -0.4561 -1.3591 0.0871|O -2.7653 -0.0058 0.3088|N 3.0002 -0.1928 -0.0414|C -0.4616 -0.0487 -0.4523,0-1|C 0.5836 0.8028 0.2638,3-1|C -1.8351 0.5579 -0.2589,1-2,3-1|C 1.9343 0.2458 0.0929,2-3,4-1|H -0.2548 -0.1102 -1.5264,3-1|H 0.5557 1.8323 -0.1115,4-1|H 0.3569 0.8469 1.3366,4-1|H -1.9686 1.5678 -0.6843,5-1|H -1.0665 -1.8975 -0.4453,0-1',
  '3-hydroxy-N-methyl-propionamide|C4H9NO2|15561472|3d|16|15|O 2.3804 0.602 0.5929|O -0.2388 1.192 -0.4056|N -1.6406 -0.5681 0.1704|C 0.7143 -1.0067 -0.0466|C 2.0762 -0.4072 -0.3614,0-1,3-1|C -0.4136 0.0102 -0.1218,1-2,2-1,3-1|C -2.8778 0.1778 0.1721,2-1|H 0.4978 -1.8208 -0.7471,3-1|H 0.7192 -1.4155 0.9712,3-1|H 2.8526 -1.1755 -0.3027,4-1|H 2.1036 0.0375 -1.3615,4-1|H -1.688 -1.5639 0.3655,2-1|H -3.3814 0.0068 -0.7825,6-1|H -2.6904 1.2463 0.3033,6-1|H -3.5033 -0.1945 0.9867,6-1|H 1.7642 1.3405 0.4526,0-1',
  '3-hydroxy-N-methyl-propionohydrazide|C4H10N2O2|18363560|3d|18|17|O 2.6708 0.3907 -0.6624|O 0.2508 1.3966 0.2804|N -1.4807 -0.0966 -0.0429|N -1.9094 -1.4125 -0.1934,2-1|C 0.8479 -0.933 0.1794|C -0.14 0.2341 0.1459,1-2,2-1,4-1|C 2.2894 -0.4869 0.3891,0-1,4-1|C -2.5287 0.9076 -0.0963,2-1|H 0.5601 -1.6174 0.9847,4-1|H 0.7689 -1.46 -0.7789,4-1|H 2.9686 -1.3449 0.3949,6-1|H 2.4017 0.0507 1.3357,6-1|H -3.0327 0.8498 -1.0661,7-1|H -2.1196 1.9136 0.0285,7-1|H -3.2492 0.7182 0.7055,7-1|H -2.4013 -1.4738 -1.0838,3-1|H -2.5997 -1.5943 0.534,3-1|H 2.59 -0.1003 -1.4978,0-1',
  '3-hydroxyacrolein|C3H4O2|21483|3d|9|8|O 2.4131 0.1811 2.0E-4|O -2.3344 0.2139 1.0E-4|C 0.0253 0.3447 -3.0E-4|C 1.1569 -0.3636 -2.0E-4,0-1,2-2|C -1.2608 -0.3762 1.0E-4,1-2,2-1|H 0.0176 1.4275 -2.0E-4,2-1|H 1.1964 -1.4451 0,3-1|H -1.2039 -1.4776 4.0E-4,4-1|H 3.0446 -0.5593 4.0E-4,0-1',
  '3-hydroxybut-2-enenitrile|C4H5NO|4850117|3d|11|10|O -2.2456 0.5704 0|N 2.5358 -0.2005 0|C -0.9682 0.0466 0,0-1|C -0.9373 -1.4495 0,2-1|C 0.1516 0.7899 0,2-2|C 1.4637 0.2431 0,1-3,4-1|H 0.0663 -1.8827 0,3-1|H -1.4545 -1.8332 0.8865,3-1|H -1.4544 -1.8332 -0.8864,3-1|H 0.0649 1.8725 0,4-1|H -2.8788 -0.1678 0,0-1',
  '3-hydroxybut-3-enenitrile|C4H5NO|17956919|3d|11|10|O 1.0257 -1.3757 -0.1322|N -2.4116 -0.1686 0.4379|C -0.1878 0.6505 -0.7001|C 1.0043 0.0045 -0.0581,0-1,2-1|C 1.9978 0.6983 0.5151,3-2|C -1.4283 0.1911 -0.0627,1-3,2-1|H -0.1271 1.7432 -0.637,2-1|H -0.2021 0.3962 -1.7664,2-1|H 2.852 0.1967 0.9573,4-1|H 1.9778 1.7821 0.5551,4-1|H 1.8387 -1.6902 0.2995,0-1',
  '3-hydroxybut-3-enoic acid|C4H6O3|10462221|3d|13|12|O -1.7596 -0.6762 1.0277|O 2.4154 -0.465 -0.3195|O 1.1387 1.088 0.7452|C 0.0887 -0.7069 -0.5431|C -1.2337 -0.1352 -0.1296,0-1,3-1|C 1.2301 0.0879 0.0491,1-1,2-2,3-1|C -1.8795 0.8075 -0.8298,4-2|H 0.1871 -0.687 -1.6348,3-1|H 0.1672 -1.7477 -0.2098,3-1|H -2.8409 1.1909 -0.5052,6-1|H -1.4579 1.2165 -1.7419,6-1|H -2.615 -0.2468 1.2021,0-1|H 3.179 0.0323 0.0434,1-1',
  '3-hydroxybutan-2-one oxime|C4H9NO2|12354459|3d|16|15|O 1.7232 -0.3082 -1.1799|O -2.5421 -0.1745 0.0596|N -1.3001 -0.8021 0.1736,1-1|C 1.0927 -0.4925 0.0737,0-1|C -0.3296 0.0446 0.0059,2-2,3-1|C 1.8947 0.2183 1.1502,3-1|C -0.5389 1.5144 -0.2832,4-1|H 1.0686 -1.5664 0.2913,3-1|H 1.3994 0.154 2.1241,5-1|H 2.8918 -0.2277 1.2346,5-1|H 2.0495 1.2758 0.911,5-1|H 0.3931 1.9874 -0.6014,6-1|H -1.2708 1.6416 -1.0856,6-1|H -0.898 2.011 0.6223,6-1|H 1.2512 -0.8574 -1.829,0-1|H -3.151 -0.9181 0.2057,1-1',
  '3-hydroxybutan-2-one|C4H8O2|179|3d|14|13|O -1.5052 1.0096 -0.1973|O 1.0748 1.2374 0.4054|C -0.7233 -0.1562 -0.4013,0-1|C 0.7242 0.1428 -0.0363,1-2,2-1|C -1.296 -1.2667 0.4609,2-1|C 1.7255 -0.9669 -0.2314,3-1|H -0.7765 -0.4229 -1.4618,2-1|H -1.2049 -1.0223 1.5254,4-1|H -0.7866 -2.219 0.2858,4-1|H -2.3634 -1.4019 0.2556,4-1|H 1.6071 -1.7165 0.554,5-1|H 2.7385 -0.5573 -0.1843,5-1|H 1.5849 -1.4229 -1.2147,5-1|H -1.1945 1.6834 -0.826,0-1',
  '3-hydroxybutanehydroxamic acid|C4H9NO3|542199|3d|17|16|O -1.6582 1.0966 -0.7557|O 1.2063 1.3465 0.498|O 2.9257 -0.4533 -0.5562|N 1.6379 -0.8278 -0.1505,2-1|C -1.5453 -0.2616 -0.3351,0-1|C -0.5115 -0.3392 0.7879,4-1|C -2.9114 -0.7376 0.1415,4-1|C 0.8566 0.1763 0.3701,1-2,3-1,5-1|H -1.2273 -0.8558 -1.1991,4-1|H -0.8279 0.2778 1.6387,5-1|H -0.4203 -1.3687 1.1542,5-1|H -2.8769 -1.7808 0.4696,6-1|H -3.6471 -0.6488 -0.6651,6-1|H -3.277 -0.1191 0.9687,6-1|H -0.8243 1.3448 -1.189,0-1|H 1.3352 -1.7663 -0.3849,3-1|H 3.4323 -0.6907 0.239,2-1',
  '3-hydroxybutyraldehyde|C4H8O2|7897|3d|14|13|O -0.6446 1.3007 0.3737|O 1.9859 0.5096 -0.3432|C -0.8189 0.0657 -0.3183,0-1|C 0.1474 -0.9607 0.2675,2-1|C -2.2645 -0.3839 -0.1529,2-1|C 1.5947 -0.5315 0.1732,1-2,3-1|H -0.5937 0.2385 -1.3767,2-1|H 0.0488 -1.923 -0.2455,3-1|H -0.0578 -1.1117 1.3339,3-1|H -2.9481 0.3661 -0.5651,4-1|H -2.445 -1.3353 -0.6622,4-1|H -2.523 -0.4959 0.9059,4-1|H 2.3172 -1.2417 0.6112,5-1|H -1.2555 1.9464 -0.0208,0-1',
  '3-hydroxybutyramide|C4H9NO2|443074|3d|16|15|O 1.2752 1.1727 0.5718|O -1.367 1.1451 -0.4228|N -2.384 -0.7891 0.2907|C 1.2346 0.046 -0.3019,0-1|C 0.0111 -0.7992 0.05,3-1|C 2.5211 -0.7503 -0.127,3-1|C -1.2911 -0.0252 -0.0608,1-2,2-1,4-1|H 1.1617 0.4236 -1.3273,3-1|H -0.0478 -1.6725 -0.61,4-1|H 0.0861 -1.1569 1.085,4-1|H 2.5429 -1.6191 -0.7919,5-1|H 2.6363 -1.0959 0.9063,5-1|H 3.3903 -0.1207 -0.3461,5-1|H 1.347 0.8437 1.4842,0-1|H -2.2978 -1.7563 0.5861,2-1|H -3.3214 -0.4019 0.2639,2-1',
  '3-hydroxybutyric acid|C4H8O3|441|3d|15|14|O -1.1912 -1.0116 -0.8852|O 2.2179 0.6902 -0.6257|O 1.4928 -0.9861 0.7245|C -1.2195 -0.146 0.2479,0-1|C -0.0285 0.8048 0.1743,3-1|C -2.5539 0.5867 0.2367,3-1|C 1.2823 0.0619 0.1275,1-1,2-2,4-1|H -1.1481 -0.7706 1.1456,3-1|H -0.0096 1.4851 1.0317,4-1|H -0.1041 1.4024 -0.7428,4-1|H -2.6358 1.2712 1.0863,5-1|H -2.6798 1.1588 -0.6892,5-1|H -3.385 -0.1254 0.2824,5-1|H -1.9329 -1.6345 -0.7987,0-1|H 3.0683 0.2013 -0.6366,1-1',
  '3-hydroxybutyrohydrazide|C4H10N2O2|351831|3d|18|17|O 1.61 1.0042 -0.9127|O -0.8808 1.0972 0.8015|N -1.8881 -0.6742 -0.3211|N -3.1276 -0.0692 -0.3475,2-1|C 1.68 0.1247 0.2085,0-1|C 0.4637 -0.8015 0.208,4-1|C 2.9733 -0.6686 0.0887,4-1|C -0.8305 -0.0126 0.2746,1-2,2-1,5-1|H 1.7042 0.7404 1.1139,4-1|H 0.4583 -1.4067 -0.7071,5-1|H 0.4924 -1.4805 1.0674,5-1|H 3.099 -1.3511 0.9348,6-1|H 2.9976 -1.252 -0.8385,6-1|H 3.8341 0.0081 0.0559,6-1|H 1.576 0.4617 -1.7192,0-1|H -1.7954 -1.5949 -0.7385,2-1|H -3.4107 -0.0176 -1.3252,3-1|H -3.7798 -0.7114 0.1006,3-1',
  '3-hydroxybutyronitrile|C4H7NO|107273|3d|13|12|O -0.911 -1.3577 -0.1968|N 2.541 -0.2027 0.1456|C -0.9467 -0.0377 0.3435,0-1|C 0.154 0.8157 -0.2924,2-1|C -2.3256 0.5369 0.047,2-1|C 1.4883 0.2455 -0.0469,1-3,3-1|H -0.7927 -0.1124 1.4263,2-1|H 0.1109 1.8379 0.1001,3-1|H -1.0E-4 0.8719 -1.377,3-1|H -2.4231 1.5549 0.4362,4-1|H -2.523 0.5516 -1.0307,4-1|H -3.1062 -0.0834 0.5007,4-1|H -1.5996 -1.8779 0.2516,0-1',
  '3-hydroxyperoxybutyric acid|C4H8O4|16113393|3d|16|15|O 1.9188 1.0907 -0.7286|O -1.9154 -0.7636 -0.3237|O -0.959 1.1261 0.5975|O -3.1298 -0.0209 -0.028,1-1|C 1.6538 0.0809 0.2432,0-1|C 0.4246 -0.7129 -0.2011,4-1|C 2.8778 -0.8187 0.3548,4-1|C -0.8707 0.0183 0.0858,1-1,2-2,5-1|H 1.4778 0.5744 1.2056,4-1|H 0.4681 -0.9098 -1.2785,5-1|H 0.3791 -1.6627 0.3445,5-1|H 3.1099 -1.2852 -0.609,6-1|H 2.7274 -1.6058 1.0999,6-1|H 3.7587 -0.234 0.6411,6-1|H 2.6946 1.5929 -0.4258,0-1|H -3.2639 0.3151 -0.9309,3-1',
  '3-hydroxyprop-1-en-1-one|C3H4O2|18327694|3d|9|8|O -2.1955 0.4769 -0.1679|O 2.2617 0.3209 0.156|C -1.2136 -0.2992 0.5038,0-1|C -0.0275 -0.4524 -0.3892,2-1|C 1.1748 -0.0462 -0.1027,1-2,3-2|H -1.6385 -1.2818 0.7307,2-1|H -0.9542 0.2006 1.4427,2-1|H -0.1858 -0.9512 -1.3411,3-1|H -2.9608 0.5466 0.4278,0-1',
  '3-hydroxypropiolic acid|C3H2O3|22372518|3d|8|7|O 1.7156 1.1785 4.0E-4|O 1.7596 -1.1061 4.0E-4|O -2.8249 0.0128 4.0E-4|C 1.1432 -0.0513 -4.0E-4,0-1,1-2|C -0.2966 -0.0264 -7.0E-4,3-1|C -1.497 -0.0076 0,2-1,4-3|H 2.6953 1.1267 0.0011,0-1|H -3.1583 0.4663 -0.7922,2-1',
  '3-hydroxypropionaldehyde|C3H6O2|75049|3d|11|10|O -1.4269 -0.8542 -0.3166|O 1.379 -0.8579 0.2134|C -0.0256 1.0897 -0.1634|C -1.189 0.3237 0.4433,0-1,2-1|C 1.2625 0.2987 -0.1767,1-2,2-1|H -0.2441 1.353 -1.2041,2-1|H 0.1527 2.0108 0.4002,2-1|H -0.9701 0.0227 1.4725,3-1|H -2.1 0.9298 0.4452,3-1|H 2.134 0.8399 -0.5841,4-1|H -1.6449 -0.5791 -1.2235,0-1',
  '3-hydroxypropionamide|C3H7NO2|4145140|3d|13|12|O 1.9471 -0.5167 0.5204|O -0.6561 -1.2673 -0.311|N -2.1327 0.3897 0.2879|C 0.1713 1.0 -0.0432|C 1.5547 0.4851 -0.409,0-1,3-1|C -0.8842 -0.0908 -0.0452,1-2,2-1,3-1|H 0.1926 1.4329 0.9644,3-1|H -0.1314 1.7822 -0.7481,3-1|H 2.2928 1.2925 -0.3882,4-1|H 1.5575 0.0381 -1.408,4-1|H -2.2979 1.3675 0.5044,2-1|H -2.9363 -0.2284 0.3271,2-1|H 1.9655 -0.1074 1.4023,0-1',
  '3-hydroxypropionamidine|C3H8N2O|4394752|3d|14|13|O -1.8618 -0.6929 -0.4407|N 1.0999 -1.3481 0.2027|N 1.6523 0.7986 -0.6073|C -0.2827 0.6043 0.825|C -1.5107 0.6347 -0.0725,0-1,3-1|C 0.903 0.0033 0.0927,1-1,2-2,3-1|H -0.4809 -0.0022 1.7165,3-1|H -0.0336 1.6175 1.1585,3-1|H -2.3611 1.091 0.4432,4-1|H -1.3177 1.1988 -0.9902,4-1|H 0.4823 -1.9374 0.7509,1-1|H 1.8726 -1.8034 -0.2711,1-1|H -2.054 -1.1829 0.377,0-1|H 1.3118 1.7641 -0.553,2-1',
  '3-hydroxypropionic acid amino ester|C3H7NO3|21862963|3d|14|13|O 2.3165 0.661 -0.5555|O -1.6028 -0.6691 -0.1973|O -0.3141 1.1654 0.3872|N -2.7113 0.2702 -0.1367,1-1|C 0.7005 -1.0176 0.0348|C 2.0479 -0.3909 0.3627,0-1,4-1|C -0.4367 -0.0191 0.1047,1-1,2-2,4-1|H 0.7225 -1.4161 -0.9859,4-1|H 0.496 -1.8302 0.7394,4-1|H 2.8518 -1.1301 0.2956,5-1|H 2.0501 0.0336 1.3715,5-1|H 2.3377 0.2734 -1.4472,0-1|H -2.4167 0.9969 -0.7876,3-1|H -2.6315 0.6405 0.8093,3-1',
  '3-hydroxypropionic acid methyl ester|C4H8O3|80252|3d|15|14|O -1.4737 0.6515 0.2583|O 2.1312 -0.4278 0.9886|O -0.4042 -1.1847 -0.6454|C 0.7578 0.9221 -0.4423|C 2.0711 0.1741 -0.2983,1-1,3-1|C -0.4185 -0.0117 -0.2954,0-1,2-2,3-1|C -2.6638 -0.1234 0.4346,0-1|H 0.6923 1.4121 -1.4183,3-1|H 0.694 1.6851 0.3424,3-1|H 2.1681 -0.6172 -1.0481,4-1|H 2.9219 0.8541 -0.4056,4-1|H -2.4722 -0.9635 1.1091,6-1|H -3.0305 -0.4798 -0.5327,6-1|H -3.4253 0.5201 0.8831,6-1|H 2.0808 0.2845 1.6486,1-1',
  '3-hydroxypropionic acid methylol ester|C4H8O4|19973299|3d|16|15|O 1.1486 0.488 0.042|O -2.8351 -0.5038 0.6689|O -0.3008 -1.2564 -0.3802|O 3.4787 0.2684 0.24|C -1.1313 1.0138 -0.0875|C -2.5381 0.4798 -0.3141,1-1,4-1|C -0.0802 -0.0727 -0.1644,0-1,2-2,4-1|C 2.2582 -0.417 -0.0047,0-1,3-1|H -1.0668 1.46 0.9114,4-1|H -0.9043 1.774 -0.842,4-1|H -3.2788 1.2821 -0.2439,5-1|H -2.6275 0.01 -1.2985,5-1|H 2.3208 -0.86 -1.0038,7-1|H 2.1391 -1.2086 0.7434,7-1|H -2.7777 -0.0747 1.5396,1-1|H 3.5933 0.3124 1.2044,3-1',
  '3-hydroxypropionic acid|C3H6O3|68152|3d|12|11|O -1.8431 0.3169 -0.8325|O 1.8864 -0.5663 -0.5685|O 0.8867 1.2542 0.355|C -0.2327 -0.8839 0.4796|C -1.5778 -0.1794 0.4734,0-1,3-1|C 0.8804 0.0585 0.093,1-1,2-2,3-1|H -0.0108 -1.2985 1.4673,3-1|H -0.2555 -1.6998 -0.2522,3-1|H -1.591 0.6619 1.1739,4-1|H -2.3732 -0.8794 0.7476,4-1|H -2.7113 0.7537 -0.8003,0-1|H 2.6069 0.0542 -0.8097,1-1',
  '3-hydroxypropionimidic acid methyl ester|C4H9NO2|20312691|3d|16|15|O -1.3408 0.7208 -0.0753|O 2.2129 -0.5436 -0.737|N -0.5528 -1.4451 0.3461|C 0.8183 0.5283 0.8994|C 1.8357 0.7232 -0.2128,1-1,3-1|C -0.4128 -0.1616 0.3777,0-1,2-2,3-1|C -2.5604 0.1781 -0.5982,0-1|H 0.54 1.4899 1.3428,3-1|H 1.2399 -0.0991 1.6933,3-1|H 1.4162 1.3215 -1.0281,4-1|H 2.73 1.2222 0.1726,4-1|H -3.1924 1.0175 -0.9019,6-1|H -3.0943 -0.3861 0.1726,6-1|H -2.3616 -0.4336 -1.4834,6-1|H 2.8639 -0.3786 -1.4401,1-1|H -1.4464 -1.7383 -0.0491,2-1',
  '3-hydroxypropionitrile|C3H5NO|8011|3d|10|9|O -1.5901 -0.9366 -0.1926|N 2.0093 -0.5196 0.1136|C -1.3604 0.3454 0.3791,0-1|C -0.1258 0.973 -0.2526,2-1|C 1.067 0.1378 -0.0474,1-3,3-1|H -2.2453 0.9672 0.2115,2-1|H -1.2305 0.2147 1.4584,2-1|H 0.0379 1.9692 0.1721,3-1|H -0.2864 1.0951 -1.3302,3-1|H -1.7339 -0.8105 -1.1461,0-1',
  '3-hydroxypropionohydrazide|C3H8N2O2|269313|3d|15|14|O 2.3651 0.606 0.5873|O -0.2594 1.1872 -0.402|N -1.6492 -0.582 0.1807|N -2.7891 0.1952 0.1638,2-1|C 0.7021 -1.0079 -0.0469|C 2.0605 -0.4032 -0.3667,0-1,4-1|C -0.4301 0.0048 -0.1161,1-2,2-1,4-1|H 0.7131 -1.4185 0.9701,4-1|H 0.4853 -1.8217 -0.7477,4-1|H 2.8383 -1.1716 -0.321,5-1|H 2.065 0.0492 -1.3637,5-1|H -1.7419 -1.5662 0.4115,2-1|H 3.2383 0.9646 0.3538,0-1|H -3.2204 0.1077 1.083,3-1|H -3.435 -0.2414 -0.4927,3-1',
  '3-hydroxypropionyl chloride|C3H5ClO2|18673867|3d|11|10|Cl -2.4284 -0.4047 -0.309|O 2.0043 0.4186 -0.5875|O -0.5207 1.3255 0.3133|C 0.1767 -0.9822 0.1016|C 1.5947 -0.5177 0.4009,1-1,3-1|C -0.8266 0.1603 0.0809,0-1,2-2,3-1|H -0.1356 -1.71 0.8579,3-1|H 0.1531 -1.4597 -0.8851,3-1|H 2.2928 -1.3603 0.3977,4-1|H 1.6506 -0.0248 1.3764,4-1|H 1.976 -0.0326 -1.4485,1-1',
  '3-hydroxypropoxycarbamic acid|C4H9NO4|20249418|3d|18|17|O -0.299 0.2835 -0.0051|O 4.5008 0.3792 0.0122|O -3.6591 -0.8059 0.0053|O -2.825 1.3019 0.0021|N -1.432 -0.5494 0,0-1|C 2.1086 0.3331 -0.0133|C 0.8616 -0.537 -0.0078,0-1,5-1|C 3.3819 -0.4965 0.0035,1-1,5-1|C -2.638 0.0911 0.0032,2-1,3-2,4-1|H 2.1012 0.9941 -0.8893,5-1|H 2.0931 1.0147 0.8469,5-1|H 0.8583 -1.1741 0.8853,6-1|H 0.8533 -1.1779 -0.8982,6-1|H 3.4266 -1.126 0.8979,7-1|H 3.4448 -1.1336 -0.8844,7-1|H -1.3027 -1.5549 -2.0E-4,4-1|H 5.2983 -0.1771 0.0226,1-1|H -4.5344 -0.363 0.0066,2-1',
  '3-hydroxypropyl(methanidyl)ammonium|C4H11NO|23545649|3d|17|16|O 3.0245 0.2657 -0.0062|N -1.8097 0.5106 0.0168|C -0.6586 -0.4237 -0.0055,1-1|C 0.6323 0.3771 -0.0099,2-1|C 1.8506 -0.5347 0.0135,0-1,3-1|C -3.0391 -0.195 -0.0088,1-1|H -0.7243 -1.0592 0.8854,2-1|H -0.7388 -1.0403 -0.9086,2-1|H 0.6703 1.0518 0.8549,3-1|H 0.6794 1.0251 -0.8945,3-1|H -1.7575 1.1518 -0.7873,1-1|H -1.7633 1.1062 0.8557,1-1|H 1.8634 -1.192 -0.8618,4-1|H 1.8623 -1.1482 0.9202,4-1|H -3.5167 -0.4825 0.9201,5-1|H -3.5111 -0.4244 -0.9564,5-1|H 3.7839 -0.3415 0.0093,0-1',
  '3-hydroxypropyl(oxido)ammonium|C3H9NO2|22251806|3d|15|14|O 2.7945 -0.5319 -0.1337|O -2.3167 -0.8789 0.2593|N -2.0067 0.2995 -0.325,1-1|C 0.4434 -0.0907 -0.2436|C -0.7034 0.826 0.1454,2-1,3-1|C 1.7889 0.3759 0.2976,0-1,3-1|H 0.2584 -1.1129 0.1102,3-1|H 0.4978 -0.1763 -1.3366,3-1|H -0.8015 0.9397 1.2296,4-1|H -0.6096 1.8111 -0.3215,4-1|H 2.0347 1.374 -0.0787,5-1|H 1.7826 0.3973 1.3919,5-1|H -1.9689 0.2377 -1.3611,2-1|H -2.7203 1.0277 -0.1296,2-1|H 3.6399 -0.2114 0.2242,0-1',
  '3-hydroxypropylcarbamic acid|C4H9NO3|21150270|3d|17|16|O 3.2785 -0.7118 0.5726|O -2.5256 -1.2171 -0.2078|O -2.0734 0.6058 1.0602|N -0.7312 0.0345 -0.7565|C 1.4192 0.7526 0.2044|C 0.2248 1.1046 -0.6726,3-1,4-1|C 2.199 -0.4495 -0.3144,0-1,4-1|C -1.7913 -0.1191 0.1141,1-1,2-2,3-1|H 2.0911 1.6168 0.2739,4-1|H 1.0875 0.5489 1.2305,4-1|H -0.2731 1.9951 -0.2734,5-1|H 0.5527 1.331 -1.6927,5-1|H 1.5719 -1.345 -0.3588,6-1|H 2.606 -0.2492 -1.3106,6-1|H -0.6205 -0.6516 -1.4969,3-1|H 3.7605 -1.4776 0.2165,0-1|H -3.2838 -1.3409 0.4022,1-1',
  '3-hydroxypropylurea|C4H10N2O2|204506|3d|18|17|O 3.2796 -0.72 0.5728|O -2.0479 0.6306 1.0554|N -0.7257 0.0351 -0.7644|N -2.5666 -1.2259 -0.1913|C 1.4227 0.7475 0.205|C 0.2311 1.104 -0.6739,2-1,4-1|C 2.2028 -0.4534 -0.3162,0-1,4-1|C -1.7961 -0.1179 0.1127,1-2,2-1,3-1|H 2.0953 1.6108 0.2796,4-1|H 1.0881 0.5402 1.2295,4-1|H -0.2663 1.9944 -0.2741,5-1|H 0.5623 1.333 -1.6923,5-1|H 1.5749 -1.3481 -0.3656,6-1|H 2.6128 -0.2497 -1.3105,6-1|H -0.6119 -0.6487 -1.5064,2-1|H 3.7619 -1.4849 0.2151,0-1|H -2.3425 -1.8324 -0.973,3-1|H -3.3823 -1.4662 0.3618,3-1',
  '3-imino-2-isocyano-acrylonitrile|C4HN3|20591564|3d|8|7|N 1.3567 0.4262 0|N -0.5198 -2.4587 3.0E-4|N -1.9333 1.6784 2.0E-4|C -0.0169 -0.0412 -5.0E-4,0-1|C -0.2823 -1.3105 -1.0E-4,1-2,3-2|C -1.0713 0.9017 0,2-3,3-1|C 2.467 0.8041 2.0E-4,0-3|H -1.5307 -2.6352 9.0E-4,1-1',
  '3-imino-2-methyl-acrylic acid|C4H5NO2|22497413|3d|12|11|O -0.8535 1.6672 -0.0014|O -2.157 -0.182 8.0E-4|N 2.4422 0.5766 2.0E-4|C 0.206 -0.486 7.0E-4|C 0.0214 -1.9754 -0.0012,3-1|C -1.0417 0.3249 5.0E-4,0-1,1-2,3-1|C 1.3827 0.0747 4.0E-4,2-2,3-2|H -0.5332 -2.2947 0.8872,4-1|H 0.9827 -2.5009 -0.0012,4-1|H -0.532 -2.2926 -0.8912,4-1|H -1.7037 2.1567 -0.0020,0-1|H 2.3746 1.6005 -0.0039,2-1',
  '3-imino-2-methyl-propionaldehyde|C4H7NO|18925846|3d|13|12|O -1.6583 -1.1589 -0.2641|N 2.0579 -0.8115 0.1949|C 0.0032 0.4933 0.3604|C -0.0519 1.9018 -0.2156,2-1|C 1.0283 -0.3075 -0.3969,1-2,2-1|C -1.3793 -0.1172 0.3213,0-2,2-1|H 0.3021 0.5413 1.4141,2-1|H -0.3809 1.8912 -1.2613,3-1|H 0.9338 2.3785 -0.182,3-1|H -0.7537 2.5286 0.3451,3-1|H 0.8789 -0.4535 -1.48,4-1|H -2.1545 0.4304 0.8854,5-1|H 2.6309 -1.3161 -0.4907,1-1',
  '3-imino-N-methylene-propionamide|C4H6N2O|20646586|3d|13|12|O -0.5029 1.339 -0.05|N -1.6901 -0.6644 0.0464|N 2.9216 -0.0542 0.4789|C 0.6913 -0.7354 -0.2231|C -0.5552 0.111 -0.0695,0-2,1-1,3-1|C 1.9537 0.0607 -0.3657,2-2,3-1|C -2.8184 -0.0568 0.183,1-2|H 0.583 -1.3407 -1.1296,3-1|H 0.7749 -1.3997 0.6437,3-1|H 2.0394 0.7442 -1.2265,5-1|H 3.6903 0.5664 0.2018,2-1|H -3.7429 -0.6476 0.2781,6-1|H -2.9303 1.0401 0.2123,6-1',
  '3-iminoacrylic acid methyl ester|C4H5NO2|20194953|3d|12|11|O -1.6184 0.6768 0|O -0.484 -1.3378 1.0E-4|N 2.9475 -0.2114 -2.0E-4|C -2.8721 -0.014 -3.0E-4,0-1|C -0.5148 -0.1171 3.0E-4,0-1,1-2|C 0.6734 0.7566 2.0E-4,4-1|C 1.8684 0.2468 0,2-2,5-2|H -3.6713 0.7319 -3.0E-4,3-1|H -2.9657 -0.6293 0.8997,3-1|H -2.9653 -0.6289 -0.9005,3-1|H 0.5378 1.8322 1.0E-4,5-1|H 2.9219 -1.2373 -3.0E-4,2-1',
  '3-iminoacrylic acid|C3H3NO2|20194941|3d|9|8|O 2.1292 -0.6274 6.0E-4|O 0.9573 1.3233 0|N -2.473 0.2158 3.0E-4|C -0.2044 -0.7656 -4.0E-4|C 0.9871 0.1017 -4.0E-4,0-1,1-2,3-1|C -1.3962 -0.2478 0,2-2,3-2|H -0.0693 -1.8409 -0.0012,3-1|H 2.928 -0.058 0.0011,0-1|H -2.4422 1.2416 7.0E-4,2-1',
  '3-iminoacrylonitrile|C3H2N2|12662350|3d|7|6|N 2.1587 0.5081 0|N -2.1927 0.4744 1.0E-4|C 0.0546 -0.7869 0|C 1.1588 -0.1044 1.0E-4,0-2,2-2|C -1.1794 -0.0912 -2.0E-4,1-3,2-1|H 0.0667 -1.87 -2.0E-4,2-1|H 1.9821 1.5189 -2.0E-4,0-1',
  '3-iminobut-1-enylideneamine|C4H6N2|15973782|3d|12|11|N -0.9063 -1.3732 -1.0E-4|N 2.5116 -0.1961 1.0E-4|C -0.9678 -0.0797 0,0-2|C -2.312 0.6042 1.0E-4,2-1|C 0.2408 0.7799 -2.0E-4,2-1|C 1.4337 0.265 0,1-2,4-2|H -2.8706 0.3014 0.8906,3-1|H -2.2112 1.6925 7.0E-4,3-1|H -2.8702 0.3023 -0.8909,3-1|H 0.1107 1.8556 -3.0E-4,4-1|H -1.8496 -1.7758 1.0E-4,0-1|H 2.4831 -1.2218 5.0E-4,1-1',
  '3-iminobutan-2-one|C4H7NO|20676488|3d|13|12|O -1.2933 1.0019 0.6427|N 1.328 1.0335 -0.6322|C 0.7446 0.0531 -0.0281,1-2|C -0.759 0.073 0.0539,0-2,2-1|C 1.4825 -1.1085 0.5621,2-1|C -1.5028 -1.053 -0.5984,3-1|H 1.4001 -1.9674 -0.1092,4-1|H 2.5388 -0.864 0.7011,4-1|H 1.0488 -1.3658 1.5322,4-1|H -1.3313 -1.9798 -0.0459,5-1|H -1.1718 -1.1626 -1.6342,5-1|H -2.5736 -0.8311 -0.5974,5-1|H 2.3445 0.8988 -0.6337,1-1',
  '3-iminobutyraldehyde|C4H7NO|7466707|3d|13|12|O 1.7658 0.1277 -0.8949|N -1.3348 -1.1799 -0.3943|C 0.3265 -0.0974 1.0376|C -0.877 -0.0897 0.1294,1-2,2-1|C -1.5251 1.2258 -0.198,3-1|C 1.6446 0.0135 0.3202,0-2,2-1|H 0.2514 0.7324 1.7469,2-1|H 0.3343 -1.034 1.6049,2-1|H -0.7998 1.8674 -0.7056,4-1|H -2.3971 1.0963 -0.8439,4-1|H -1.8419 1.7113 0.7292,4-1|H 2.5351 -0.0107 0.9716,5-1|H -2.1439 -0.9903 -0.9939,1-1',
  '3-iminobutyramide|C4H8N2O|7538028|3d|15|14|O -1.131 -0.5637 1.186|N -2.4862 0.2796 -0.4702|N 1.7826 -1.1385 -0.4015|C -0.1062 0.368 -0.7947|C 1.247 0.0247 -0.2214,2-2,3-1|C -1.2654 -0.0241 0.0915,0-2,1-1,3-1|C 1.9591 1.0539 0.6103,4-1|H -0.1506 1.4464 -0.9821,3-1|H -0.2146 -0.1473 -1.7562,3-1|H 2.1066 1.9587 0.0141,6-1|H 1.3458 1.2985 1.4818,6-1|H 2.9328 0.6938 0.9516,6-1|H -2.5698 0.7236 -1.3792,1-1|H -3.3514 0.0674 0.0153,1-1|H 2.6914 -1.2034 0.0676,2-1',
  '3-iminobutyric acid|C4H7NO2|23397169|3d|14|13|O 2.4542 0.0765 -0.5509|O 1.1572 -0.3052 1.2749|N -1.8134 1.1229 0.3949|C 0.1075 0.2443 -0.8432|C -1.2461 0.1163 -0.1861,2-2,3-1|C -1.9196 -1.227 -0.1776,4-1|C 1.2602 -0.0278 0.0879,0-1,1-2,3-1|H 0.2089 1.2658 -1.2257,3-1|H 0.1572 -0.4583 -1.6812,3-1|H -1.2926 -1.9403 0.3644,5-1|H -2.0441 -1.5737 -1.2071,5-1|H -2.9013 -1.1832 0.3006,5-1|H -2.7162 0.8553 0.7992,2-1|H 3.2079 -0.0978 0.0522,0-1',
  '3-iminobutyronitrile|C4H6N2|70698|3d|12|11|N -1.4322 -1.2147 0.3441|N 2.4056 0.0757 0.5332|C -0.9951 -0.0766 -0.0885,0-2|C 0.2413 -0.0308 -0.9505,2-1|C -1.6683 1.2179 0.2832,2-1|C 1.4488 0.0285 -0.1215,1-3,3-1|H 0.1843 0.8399 -1.6115,3-1|H 0.2621 -0.9243 -1.5841,3-1|H -1.9424 1.7567 -0.6278,4-1|H -2.5702 1.0393 0.8741,4-1|H -0.9756 1.8305 0.8665,4-1|H -2.2656 -1.0856 0.9267,0-1',
  '3-iminopropa-1,2-dien-1-one|C3HNO|6432112|3d|6|5|O -2.3757 -1.0E-4 5.0E-4|N 2.3735 -2.0E-4 0.0010|C 7.0E-4 1.0E-4 -4.0E-4|C 1.2011 2.0E-4 -0.0010,1-2,2-2|C -1.1996 0 -1.0E-4,0-2,2-2|H 2.7536 0.2561 -0.9172,1-1',
  '3-iminopropan-1-ol|C3H7NO|21507042|3d|12|11|O 1.5232 -0.9731 -0.0591|N -1.9148 -0.5499 -0.1765|C 0.0406 0.8973 -0.3367|C 1.4018 0.4283 0.1497,0-1,2-1|C -1.0509 0.1974 0.4227,1-2,2-1|H -0.0665 1.9743 -0.1759,2-1|H -0.0778 0.6833 -1.4044,2-1|H 1.5263 0.6276 1.2191,3-1|H 2.1992 0.9353 -0.4023,3-1|H -1.0999 0.3481 1.5136,4-1|H 2.4041 -1.2334 0.2602,0-1|H -2.5731 -0.9288 0.5132,1-1',
  '3-iminopropane-1,2-diol|C3H7NO2|19048129|3d|13|12|O 0.1103 -1.9241 -0.0472|O -1.5955 1.2964 -0.1061|N 1.8874 0.9953 -0.1956|C -0.0312 -0.536 -0.2722,0-1|C -1.4128 -0.0855 0.1836,1-1,3-1|C 1.0419 0.2539 0.4376,2-2,3-1|H 0.0817 -0.3497 -1.3472,3-1|H -2.1939 -0.6603 -0.3256,4-1|H -1.5376 -0.237 1.2617,4-1|H 1.0871 0.1783 1.5371,5-1|H -0.5408 -2.3819 -0.606,0-1|H -2.4866 1.5358 0.2007,1-1|H 2.5232 1.4371 0.4778,2-1',
  '3-iminopropionic acid|C3H5NO2|20975750|3d|11|10|O 2.0909 -0.7533 -0.191|O 1.1306 1.2941 -0.014|N -2.5047 0.0048 -0.4215|C -0.2403 -0.7024 0.2227|C 1.0319 0.0756 0.0087,0-1,1-2,3-1|C -1.5084 0.0813 0.3951,2-2,3-1|H -0.1128 -1.2972 1.134,3-1|H -0.3693 -1.3799 -0.6289,3-1|H -1.5709 0.7487 1.2711,5-1|H 2.9216 -0.2543 -0.3433,0-1|H -3.2557 0.6265 -0.1014,2-1',
  '3-iminopropionitrile|C3H4N2|22757468|3d|9|8|N -2.195 -0.3835 -0.2763|N 2.2291 -0.4473 -0.0188|C -0.0775 0.8044 -0.093|C -1.1654 -0.0781 0.4385,0-2,2-1|C 1.2088 0.1046 -0.0504,1-3,2-1|H -0.3165 1.1144 -1.1152,2-1|H -0.0383 1.6996 0.5359,2-1|H -1.0754 -0.4487 1.4735,3-1|H -2.8224 -0.984 0.2701,0-1',
  '3-iminopropylideneamine|C3H6N2|18934492|3d|11|10|N 2.1211 -0.5692 0.0721|N -2.1211 -0.5692 0.0721|C 0 0.5516 0.4818|C 1.2429 0.2934 -0.313,0-2,2-1|C -1.2429 0.2934 -0.3131,1-2,2-1|H 0 1.6104 0.7599,2-1|H 0 -0.0549 1.3927,2-1|H 1.3953 0.873 -1.2383,3-1|H -1.3953 0.873 -1.2384,4-1|H 2.894 -0.5921 -0.6024,0-1|H -2.8939 -0.5921 -0.6024,1-1',
  '3-isocyanato-2-keto-propionaldehyde|C4H3NO3|20652897|3d|11|10|O 1.1851 -1.3468 2.0E-4|O 3.3299 0.2747 -0.0097|O -3.5644 0.3905 -0.0093|N -1.3722 -0.4609 0.0028|C -0.3266 0.5586 0.0169,3-1|C 1.0047 -0.1388 0.0039,0-2,4-1|C 2.2113 0.7578 -0.0016,1-2,5-1|C -2.4678 -0.0351 -0.0032,2-2,3-2|H -0.3879 1.199 -0.8716,4-1|H -0.385 1.1709 0.9251,4-1|H 1.9982 1.8382 0.0028,6-1',
  '3-isocyanato-3-keto-propionitrile|C4H2N2O2|20283225|3d|10|9|O -0.0033 -1.199 -0.018|O -3.2883 -0.4192 0.0109|N -1.2586 0.765 0.0030|N 3.3843 -0.4346 0.0178|C 1.136 0.9247 -0.0142|C -0.0894 0.0284 -0.0107,0-2,2-1,4-1|C 2.3901 0.1638 0.0043,3-3,4-1|C -2.2707 0.171 0.0069,1-2,2-2|H 1.0976 1.5533 -0.9107,4-1|H 1.0872 1.5763 0.8652,4-1',
  '3-isocyanatoprop-1-ene|C4H5NO|15123|3d|11|10|O 2.7634 -0.3146 -0.1037|N 0.5786 0.5521 -0.0832|C -0.4375 -0.3791 0.4088,1-1|C -1.7876 0.2539 0.3089,2-1|C -2.7863 -0.2301 -0.4381,3-2|C 1.6694 0.1178 -0.0928,0-2,1-2|H -0.2521 -0.6261 1.4627,2-1|H -0.4101 -1.3191 -0.1597,2-1|H -1.9622 1.1562 0.8895,3-1|H -3.7462 0.274 -0.4644,4-1|H -2.6671 -1.1291 -1.0325,4-1',
  '3-isocyanatoprop-1-yne|C4H3NO|22352766|3d|9|8|O -2.8058 0.0945 0.0057|N -0.5209 -0.4631 -0.0065|C 0.3825 0.684 -0.0036,1-1|C 1.7435 0.1505 5.0E-4,2-1|C -1.6629 -0.1842 -4.0E-4,0-2,1-2|C 2.8637 -0.2816 0.0043,3-3|H 0.2305 1.3082 -0.8933,2-1|H 0.2257 1.3087 0.885,2-1|H 3.8572 -0.665 0.0078,5-1',
  '3-isocyanatopropan-1-ol|C4H7NO2|20669440|3d|14|13|O 3.301 0.4485 0.0966|O -3.2479 0.2455 -0.1557|N -0.9473 0.2602 0.3255|C 1.2543 -0.7917 0.1956|C -0.2071 -0.8778 -0.2216,2-1,3-1|C 1.9434 0.4639 -0.3247,0-1,3-1|C -2.0964 0.2515 0.0842,1-2,2-2|H 1.7926 -1.6768 -0.1654,3-1|H 1.3356 -0.8178 1.2898,3-1|H -0.2736 -0.8926 -1.3178,4-1|H -0.623 -1.8234 0.1515,4-1|H 1.9189 0.4963 -1.4186,5-1|H 1.4747 1.3707 0.0694,5-1|H 3.7168 1.2554 -0.2519,0-1',
  '3-isocyanatopropionic acid|C4H5NO3|19758600|3d|13|12|O 3.2211 -0.6294 0.051|O 2.1055 1.3491 -0.0222|O -3.6339 0.4895 0.0324|N -1.6017 -0.689 -0.0248|C 0.8378 -0.7073 -0.0415|C -0.4086 0.1604 -0.0012,3-1,4-1|C 2.0954 0.1252 0.0025,0-1,1-2,4-1|C -2.6155 -0.0985 0.0039,2-2,3-2|H 0.8507 -1.3051 -0.9596,4-1|H 0.844 -1.3878 0.8176,4-1|H -0.3966 0.7782 0.9078,5-1|H -0.4085 0.8437 -0.8621,5-1|H 4.0317 -0.0772 0.0694,0-1',
  '3-isocyanatopropionitrile|C4H4N2O|18424423|3d|11|10|O 3.0801 0.434 -0.1982|N 0.8333 0.1088 0.407|N -2.6801 1.1025 -0.1248|C 0.148 -0.9411 -0.3522,1-1|C -1.2762 -1.1033 0.1633,3-1|C -2.06 0.13 0.0020,2-3,4-1|C 1.955 0.2692 0.103,0-2,1-2|H 0.1275 -0.6879 -1.4215,3-1|H 0.6726 -1.9 -0.2439,3-1|H -1.2568 -1.3831 1.2232,4-1|H -1.7659 -1.9212 -0.3772,4-1',
  '3-isocyano-2-keto-propionaldehyde|C4H3NO2|20652898|3d|10|9|O 0.3762 1.2508 -0.0019|O 2.8321 0.148 6.0E-4|N -1.9177 -0.2457 1.0E-4|C -0.6709 -0.9364 -0.0027,2-1|C 0.4736 0.0334 3.0E-4,0-2,3-1|C 1.8493 -0.5721 0.0016,1-2,4-1|C -2.9426 0.3219 0.0020,2-3|H -0.6099 -1.5671 0.8895,3-1|H -0.6102 -1.5612 -0.8991,3-1|H 1.8816 -1.6728 0.0045,5-1',
  '3-isocyanoprop-1-ene|C4H5N|137740|3d|10|9|N 1.1846 -0.1091 -0.0555|C -0.0449 -0.8295 -0.1114,0-1|C -1.1296 0.0361 0.4374,1-1|C -2.2039 0.42 -0.2611,2-2|C 2.1939 0.4824 -0.0094,0-3|H 0.0437 -1.74 0.4905,1-1|H -0.2385 -1.1267 -1.1478,1-1|H -1.0401 0.3588 1.4716,2-1|H -2.9623 1.0454 0.1971,3-1|H -2.3458 0.1213 -1.2938,3-1',
  '3-isocyanopropiolonitrile|C4N2|11040621|3d|6|5|N 2.0246 -1.0E-4 -3.0E-4|N -3.161 -1.0E-4 0|C 0.5713 1.0E-4 -2.0E-4,0-1|C -0.6287 1.0E-4 1.0E-4,2-3|C -2.0009 0 1.0E-4,1-3,3-1|C 3.1948 0 3.0E-4,0-3',
  '3-isocyanopropionic acid|C4H5NO2|20184475|3d|12|11|O 2.5284 1.0007 0.0052|O 1.8951 -1.182 -0.0060|N -2.1537 -0.0873 0.0023|C 0.1898 0.5293 -0.0011|C -0.8216 -0.6028 0.0145,2-1,3-1|C 1.6051 0.0074 -0.0069,0-1,1-2,3-1|C -3.2432 0.3347 -0.0081,2-3|H 0.0459 1.1471 -0.8944,3-1|H 0.0561 1.1605 0.8844,3-1|H -0.6937 -1.225 0.9081,4-1|H -0.6902 -1.2531 -0.8582,4-1|H 3.4443 0.6492 0.0096,0-1',
  '3-isocyanopropionitrile|C4H4N2|23463440|3d|10|9|N 1.4494 0.0816 -0.0793|N -2.1239 0.9899 -0.1752|C 0.6804 -1.082 -0.3922,0-1|C -0.6222 -1.0929 0.395,2-1|C -1.4609 0.0711 0.0755,1-3,3-1|C 2.0773 1.0322 0.1761,0-3|H 0.485 -1.0932 -1.4709,2-1|H 1.2725 -1.9711 -0.1492,2-1|H -0.4051 -1.0976 1.4696,3-1|H -1.1723 -2.0138 0.1722,3-1',
  '3-isocyanopropylamine|C4H8N2|22735061|3d|14|13|N 2.9689 0.5316 -0.0059|N -1.8752 -0.0655 -0.0019|C 0.5348 0.2436 0.0129|C 1.8948 -0.4551 -0.0011,0-1,2-1|C -0.6218 -0.7491 -0.0011,1-1,2-1|C -2.9015 0.4945 -0.0029,1-3|H 0.4493 0.9089 -0.8562,2-1|H 0.4511 0.8823 0.9019,2-1|H 1.997 -1.1012 0.8777,3-1|H 1.9844 -1.0856 -0.8921,3-1|H -0.5695 -1.3853 -0.8918,4-1|H -0.5776 -1.4006 0.8788,4-1|H 3.8675 0.0528 0.0369,0-1|H 2.9111 1.1062 0.834,0-1',
  '3-keto-1,1-dimethyl-urea|C3H6N2O2|14774921|3d|13|12|O 0.624 1.4539 0|O 2.4815 -0.2274 -1.0E-4|N -1.0768 -0.1253 3.0E-4|N 1.3487 -0.7225 -3.0E-4,1-2|C -2.1439 0.8652 -4.0E-4,2-1|C -1.4969 -1.522 0,2-1|C 0.2633 0.2781 5.0E-4,0-2,2-1,3-1|H -2.7571 0.7212 -0.8946,4-1|H -1.7495 1.8844 1.0E-4,4-1|H -2.7586 0.7211 0.8929,4-1|H -0.651 -2.2115 0.0014,5-1|H -2.1007 -1.7049 -0.8938,5-1|H -2.103 -1.7046 0.8922,5-1',
  '3-keto-2-(methylamino)acrylic acid|C4H5NO3|23056910|3d|13|12|O 1.9371 1.2062 -8.0E-4|O 1.998 -1.0688 0.0081|O -1.5413 -1.9619 -0.0012|N -0.6833 1.2888 -0.013|C -0.1078 0.0576 -0.0051,3-1|C -2.1098 1.5028 0.0141,3-1|C 1.3674 -0.022 9.0E-4,0-1,1-2,4-1|C -0.8603 -1.0028 -0.0031,2-2,4-2|H -0.0699 2.0971 -0.0167,3-1|H -2.5954 1.0688 -0.8663,5-1|H -2.317 2.5778 0.0086,5-1|H -2.5591 1.0847 0.921,5-1|H 2.9168 1.1567 0.0039,0-1',
  '3-keto-2-methoxy-propionamide|C4H7NO3|21864093|3d|15|14|O -0.6396 -1.2145 -0.1634|O 1.4364 0.2043 -1.2759|O -2.3464 0.8584 -0.3363|N 1.9028 1.0627 0.8058|C -0.2303 -0.0166 0.461,0-1|C 1.1039 0.4179 -0.1127,1-2,3-1,4-1|C -1.3102 1.0294 0.2981,2-2,4-1|C 0.0832 -2.3416 0.3235,0-1|H -0.1406 -0.1794 1.5431,4-1|H -1.1184 1.9893 0.8084,6-1|H -0.2897 -3.2309 -0.1922,7-1|H -0.0848 -2.4717 1.3972,7-1|H 1.1533 -2.2495 0.1166,7-1|H 1.6075 1.2333 1.7617,3-1|H 2.8243 1.4001 0.548,3-1',
  '3-keto-2-methoxy-propionic acid|C4H6O4|22281817|3d|14|13|O -0.8249 -1.0218 -0.2206|O 2.169 0.7793 0.6176|O 1.7986 -0.9406 -0.817|O -1.7112 1.4078 -0.6397|C -0.0686 -0.0164 0.4266,0-1|C 1.376 -0.1347 0.0015,1-1,2-2,4-1|C -0.748 1.2913 0.1109,3-2,4-1|C -1.9909 -1.365 0.5207,0-1|H -0.091 -0.17 1.513,4-1|H -0.3242 2.1768 0.6153,6-1|H -2.5489 -2.1093 -0.0546,7-1|H -2.6452 -0.5062 0.6927,7-1|H -1.7107 -1.8163 1.4778,7-1|H 3.1041 0.7051 0.3303,1-1',
  '3-keto-2-methyl-acrolein|C4H4O2|18000474|3d|10|9|O 2.2289 -0.5349 -3.0E-4|O -2.3894 -0.4789 -3.0E-4|C 0.4175 1.6826 -2.0E-4|C -0.0223 0.254 6.0E-4,2-1|C 1.031 -0.7911 2.0E-4,0-2,3-1|C -1.2656 -0.1318 1.0E-4,1-2,3-2|H 1.0205 1.8993 0.8876,2-1|H -0.4379 2.3667 9.0E-4,2-1|H 1.0181 1.899 -0.8897,2-1|H 0.6667 -1.8329 6.0E-4,4-1',
  '3-keto-2-methyl-acrylic acid|C4H4O3|18179205|3d|11|10|O -0.745 -1.6603 -8.0E-4|O -2.1757 0.1076 4.0E-4|O 2.4332 -0.5454 1.0E-4|C 0.1855 0.5015 3.0E-4|C -0.0263 1.985 -7.0E-4,3-1|C -1.0382 -0.3386 4.0E-4,0-1,1-2,3-1|C 1.3665 -0.0499 3.0E-4,2-2,3-2|H -0.5861 2.2923 -0.8901,4-1|H -0.587 2.2934 0.8878,4-1|H 0.9253 2.5278 -5.0E-4,4-1|H -1.5535 -2.2159 -0.0012,0-1',
  '3-keto-2-methyl-propionamide|C4H7NO2|21401558|3d|14|13|O 0.7034 1.2735 0.7783|O -1.8976 0.998 -0.0863|N 2.1084 0.1005 -0.6093|C -0.1652 -0.6869 -0.351|C -0.0616 -1.866 0.6117,3-1|C 0.8975 0.3401 0.0036,0-2,2-1,3-1|C -1.5849 -0.1592 -0.347,1-2,3-1|H 0.0172 -1.0421 -1.3732,3-1|H -0.2553 -1.5503 1.6435,4-1|H -0.7912 -2.6438 0.3613,4-1|H 0.937 -2.315 0.5833,4-1|H -2.3607 -0.8942 -0.6251,6-1|H 2.2571 -0.6845 -1.2351,2-1|H 2.9031 0.7105 -0.4484,2-1',
  '3-keto-2-methyl-propionic acid|C4H6O3|296|3d|13|12|O -2.1615 0.5535 0.1199|O -1.1766 -1.4331 -0.3607|O 2.3946 -0.3626 -0.2584|C 0.1982 0.4046 0.454|C 0.4538 1.6556 -0.3827,3-1|C -1.0881 -0.2737 0.0215,0-1,1-2,3-1|C 1.3795 -0.5442 0.4064,2-2,3-1|H 0.0825 0.6867 1.5076,3-1|H -0.3511 2.388 -0.2615,4-1|H 0.5209 1.4102 -1.4488,4-1|H 1.3919 2.1398 -0.0905,4-1|H 1.2871 -1.4407 1.0447,6-1|H -2.9918 0.1088 -0.1542,0-1',
  '3-keto-2-methyl-propionitrile|C4H5NO|141318|3d|11|10|O -1.416 -1.3443 -0.2653|N 2.0377 -0.7751 -0.1302|C -0.1315 0.597 0.4472|C -0.1792 1.8932 -0.3528,2-1|C -1.3908 -0.2 0.178,0-2,2-1|C 1.0798 -0.1708 0.123,1-3,2-1|H -0.1321 0.835 1.5172,2-1|H -0.211 1.6971 -1.4312,3-1|H 0.701 2.5139 -0.1515,3-1|H -1.0707 2.4776 -0.0994,3-1|H -2.3344 0.3146 0.4322,4-1',
  '3-keto-2-nitro-butyraldehyde|C4H5NO4|13082846|3d|14|13|O -1.6688 0.5703 -0.8959|O 2.3667 0.2935 0.5101|O 1.3338 -0.3494 -1.3269|O -1.4496 -1.9352 0.1555|N 1.3541 -0.0487 -0.1222,1-1,2-2|C 0.0791 -0.1251 0.618,4-1|C -0.8772 0.8692 -0.0018,0-2,5-1|C -0.7849 2.2872 0.502,6-1|C -0.3531 -1.5619 0.5612,3-2,5-1|H 0.2597 0.1314 1.6666,5-1|H 0.1986 2.701 0.267,7-1|H -0.9547 2.3053 1.5814,7-1|H -1.5513 2.8997 0.0186,7-1|H 0.3695 -2.2971 0.9584,8-1',
  '3-keto-2-nitroso-butyric acid|C4H5NO4|20146757|3d|14|13|O -1.453 -1.5156 -0.8896|O 1.0914 -1.4428 1.0228|O -2.221 0.0347 0.5864|O 0.1921 2.5018 -0.2682|N 0.0248 1.5167 0.4535,3-2|C 0.0144 0.2512 -0.3334,4-1|C 1.1812 -0.6059 0.1244,1-2,5-1|C 2.5027 -0.3502 -0.5568,6-1|C -1.3327 -0.39 -0.1392,0-1,2-2,5-1|H 0.1213 0.4882 -1.3983,5-1|H 2.8368 0.6691 -0.3489,7-1|H 3.2523 -1.052 -0.1802,7-1|H 2.3952 -0.5004 -1.6339,7-1|H -2.3299 -1.9399 -0.7742,0-1',
  '3-keto-3-(methylamino)propionic acid hydrazino ester|C4H9N3O3|21571205|3d|19|18|O -1.9362 -0.4234 0.3995|O 2.0495 1.2416 0.6076|O -0.6751 1.1358 -0.7623|N 2.5804 -0.8447 -0.257|N -3.0713 0.2245 -0.239,0-1|N -4.2292 -0.5954 -0.1507,4-1|C 0.3838 -0.4939 0.6895|C 1.7439 0.0797 0.347,1-2,3-1,6-1|C -0.7774 0.1957 0.0147,0-1,2-2,6-1|C 3.9317 -0.5198 -0.6493,3-1|H 0.2611 -0.3998 1.7745,6-1|H 0.3412 -1.5574 0.43,6-1|H 2.2381 -1.7767 -0.4699,3-1|H 3.9049 -0.0886 -1.6531,9-1|H 4.5215 -1.4393 -0.6583,9-1|H 4.3698 0.1998 0.047,9-1|H -3.2058 1.022 0.3829,4-1|H -5.0163 -0.1037 -0.5714,5-1|H -4.0848 -1.4316 -0.7145,5-1',
  '3-keto-3-(methylamino)propionic acid|C4H7NO3|170607|3d|15|14|O 0.9591 1.2205 0.7476|O -2.8475 -0.6792 0.1039|O -1.6232 1.0051 -0.808|N 1.78 -0.7037 -0.2594|C -0.5005 -0.6815 0.5028|C 0.8042 0.0682 0.3513,0-2,3-1,4-1|C 3.1154 -0.209 -0.4953,3-1|C -1.6876 -0.0204 -0.143,1-1,2-2,4-1|H -0.4207 -1.6931 0.0906,4-1|H -0.6948 -0.7652 1.5782,4-1|H 1.5591 -1.6384 -0.5887,3-1|H 3.1264 0.3078 -1.4582,6-1|H 3.8007 -1.0592 -0.5255,6-1|H 3.413 0.484 0.2959,6-1|H -3.6161 -0.2372 -0.3159,1-1',
  '3-keto-3-(methylaminooxy)propionic acid|C4H7NO4|21395772|3d|16|15|O -1.5013 0.5545 -0.1007|O 3.1492 1.0668 0.0233|O -0.286 -1.4145 -6.0E-4|O 2.4289 -1.089 0.0692|N -2.6602 -0.3269 -0.0988,0-1|C 0.8262 0.7478 -0.0479|C -0.3546 -0.1939 -0.0443,0-1,2-2,5-1|C 2.1873 0.1071 0.021,1-1,3-2,5-1|C -3.7894 0.5482 0.1788,4-1|H 0.7818 1.3317 -0.9738,5-1|H 0.7266 1.4064 0.8222,5-1|H -2.6993 -0.5959 -1.0824,4-1|H -3.7176 0.9642 1.1887,8-1|H -4.7205 -0.0229 0.117,8-1|H -3.847 1.371 -0.5415,8-1|H 4.0501 0.6812 0.0679,1-1',
  '3-keto-3-methoxy-propionic acid|C4H6O4|538366|3d|14|13|O 1.9143 0.7587 7.0E-4|O -2.7674 0.898 -0.0052|O 0.8631 -1.2931 0.0048|O -1.872 -1.1921 -0.0038|C -0.4243 0.7721 0.0099|C 0.8275 -0.0708 0.0077,0-1,2-2,4-1|C -1.7296 0.0207 -0.0031,1-1,3-2,4-1|C 3.1884 0.1064 -0.0109,0-1|H -0.4063 1.3899 0.9145,4-1|H -0.399 1.4055 -0.8838,4-1|H 3.3077 -0.5072 0.8871,7-1|H 3.9644 0.8764 -0.0155,7-1|H 3.2933 -0.5035 -0.9133,7-1|H -3.6341 0.4386 -0.0098,1-1',
  '3-keto-3-nitro-propionaldehyde|C3H3NO4|22287603|3d|11|10|O -0.2427 -1.4288 -0.0033|O -2.7576 -0.4583 0.0097|O 1.8744 1.3065 0.0032|O 2.3813 -0.8414 -3.0E-4|N 1.5865 0.105 2.0E-4,2-1,3-2|C -0.7612 0.9331 0.0012|C 0.1629 -0.2704 -0.0013,0-2,4-1,5-1|C -2.2437 0.6543 -0.0095,1-2,5-1|H -0.5648 1.5291 0.8993,5-1|H -0.5559 1.537 -0.8898,5-1|H -2.8806 1.5559 -0.0308,7-1',
  '3-keto-3-ureido-propionic acid|C4H6N2O4|10290858|3d|16|15|O 0.0085 1.3474 0.3808|O 3.5509 -0.9324 0.0179|O 2.5853 1.0383 -0.5628|O -2.7668 1.0855 -0.0023|N -1.1785 -0.6273 0.0318|N -3.4073 -1.1003 -0.3031|C 1.2137 -0.7402 0.3691|C -0.0258 0.1255 0.255,0-2,4-1,6-1|C 2.4907 -0.0914 -0.1039,1-1,2-2,6-1|C -2.4707 -0.105 -0.0826,3-2,4-1,5-1|H 1.3294 -1.0057 1.4255,6-1|H 1.0759 -1.6556 -0.2173,6-1|H -1.0874 -1.6367 -0.0455,4-1|H -4.3919 -0.88 -0.4084,5-1|H -3.1432 -2.0776 -0.3668,5-1|H 4.3829 -0.5196 -0.2979,1-1',
  '3-keto-N-methyl-propionamide|C4H7NO2|17961316|3d|14|13|O -0.3954 -1.2404 0.6578|O 2.1491 -0.5528 -0.8169|N -1.4731 0.6208 -0.2167|C 0.7861 0.8482 0.6135|C -0.4073 -0.047 0.3622,0-2,2-1,3-1|C -2.7189 -0.0339 -0.5435,2-1|C 2.0595 0.405 -0.0563,1-2,3-1|H 0.5881 1.8751 0.2898,3-1|H 0.963 0.8695 1.6942,3-1|H -1.3823 1.603 -0.4579,2-1|H -2.6799 -0.3407 -1.5917,5-1|H -3.5325 0.6812 -0.4012,5-1|H -2.876 -0.9101 0.0905,5-1|H 2.9467 1.0196 0.1747,6-1',
  '3-keto-N-nitroso-butyramide|C4H6N2O3|17847691|3d|15|14|O 1.9967 -0.6704 1.1041|O -0.3496 -1.5434 -0.5077|O -3.5565 0.7222 0.4396|N -1.4242 0.4778 -0.1196|N -2.7074 -0.1344 0.1744,2-2,3-1|C 0.9137 0.4864 -0.7132|C 2.0863 0.1333 0.1772,0-2,5-1|C -0.3413 -0.3154 -0.441,1-2,3-1,5-1|C 3.3824 0.8438 -0.1139,6-1|H 0.7205 1.5585 -0.6006,5-1|H 1.199 0.2988 -1.7543,5-1|H 3.2481 1.9199 0.0205,8-1|H 3.6969 0.6274 -1.1378,8-1|H 4.1574 0.4942 0.5737,8-1|H -1.3921 1.4905 -0.0704,3-1',
  '3-ketoacrolein|C3H2O2|14931171|3d|7|6|O 2.3191 -0.0179 4.0E-4|O -2.3037 -0.271 2.0E-4|C 0.0271 0.5578 -2.0E-4|C 1.1528 -0.3914 -4.0E-4,0-2,2-1|C -1.1954 0.1226 0,1-2,2-2|H 0.2459 1.6185 5.0E-4,2-1|H 0.8827 -1.461 -9.0E-4,3-1',
  '3-ketoacrylamide|C3H3NO2|14931172|3d|9|8|O 0.9212 1.3268 3.0E-4|O -2.4781 0.2086 -6.0E-4|N 2.1677 -0.6104 -7.0E-4|C 0.9918 0.1025 0,0-2,2-1|C -0.2048 -0.7709 9.0E-4,3-1|C -1.3979 -0.2565 1.0E-4,1-2,4-2|H -0.0773 -1.8474 0.0017,4-1|H 2.1981 -1.6253 -9.0E-4,2-1|H 3.0633 -0.1332 -0.0013,2-1',
  '3-ketoacrylic acid methyl ester|C4H4O3|10996969|3d|11|10|O -1.6189 0.6763 1.0E-4|O -0.4828 -1.3375 0.0010|O 2.9491 -0.2127 -0.0017|C -2.8724 -0.0152 -0.0021,0-1|C -0.5147 -0.1167 0.0015,0-1,1-2|C 0.6726 0.7578 0.0014,4-1|C 1.8671 0.248 -2.0E-4,2-2,5-2|H -3.6719 0.7304 -0.0030,3-1|H -2.9668 -0.6307 0.8977,3-1|H -2.964 -0.6299 -0.9026,3-1|H 0.5372 1.8332 0.0020,5-1',
  '3-ketoacrylic acid|C3H2O3|21881558|3d|8|7|O 2.0999 0.6554 2.0E-4|O 0.9767 -1.3328 0|O -2.4734 -0.2148 1.0E-4|C 0.9867 -0.1132 -1.0E-4,0-1,1-2|C -0.198 0.7583 -2.0E-4,3-1|C -1.3919 0.2471 0,2-2,4-2|H -0.0631 1.8337 -3.0E-4,4-1|H 2.9192 0.1159 3.0E-4,0-1',
  '3-ketoacrylonitrile|C3HNO|138256|3d|6|5|O -2.16 0.5093 0|N 2.1921 0.4754 -1.0E-4|C -0.0536 -0.7879 0|C -1.1576 -0.1061 0,0-2,2-2|C 1.1791 -0.0908 1.0E-4,1-3,2-1|H -0.0654 -1.8709 0.0012,2-1',
  '3-ketoacryloyl chloride|C3HClO2|22568450|3d|7|6|Cl -2.5135 -0.6024 4.0E-4|O -0.7642 1.3794 0|O 2.5444 0.1169 3.0E-4|C 0.2294 -0.7584 -4.0E-4|C -0.9399 0.1627 -4.0E-4,0-1,1-2,3-1|C 1.4439 -0.2982 0,2-2,3-2|H 0.0483 -1.8269 -4.0E-4,3-1',
  '3-ketobutanehydroxamic acid|C4H7NO3|12911777|3d|15|14|O 1.3682 0.8809 1.0236|O -1.2666 -1.2649 0.7705|O -2.8513 0.757 -0.0721|N -1.5578 0.5843 -0.5836,2-1|C 0.5308 -0.608 -0.6783|C 1.6111 0.1486 0.0654,0-2,4-1|C -0.8516 -0.4773 -0.0778,1-2,3-1,4-1|C 3.0171 -0.0206 -0.4477,5-1|H 0.5154 -0.2556 -1.7157,4-1|H 0.7931 -1.6717 -0.6863,4-1|H 3.2988 -1.0755 -0.4039,7-1|H 3.7088 0.5546 0.1742,7-1|H 3.0779 0.3442 -1.476,7-1|H -1.1965 1.3171 -1.1832,3-1|H -3.3687 0.2968 -0.7546,2-1',
  '3-ketobutyraldehyde|C4H6O2|4686860|3d|12|11|O -0.5924 1.2912 -0.0030|O 2.0151 0.5656 8.0E-4|C 0.1613 -1.0062 -0.0104|C -0.877 0.095 -0.0016,0-2,2-1|C -2.3158 -0.3547 0.0066,3-1|C 1.609 -0.5909 0.0076,1-2,2-1|H 0.0089 -1.6109 -0.9103,2-1|H -0.0035 -1.6338 0.8717,2-1|H -2.5197 -0.9467 -0.889,4-1|H -2.9754 0.5175 0.0112,4-1|H -2.5092 -0.948 0.9037,4-1|H 2.3281 -1.4285 0.0224,5-1',
  '3-ketobutyramidine|C4H8N2O|14510519|3d|15|14|O 1.0846 1.1195 0.6841|N -1.8469 0.7092 -0.9699|N -1.8387 -0.5292 1.0401|C 0.0604 -0.758 -0.4284|C 1.2304 0.0761 0.0492,0-2,3-1|C -1.2927 -0.175 -0.0824,1-1,2-2,3-1|C 2.6027 -0.4425 -0.2928,4-1|H 0.1499 -1.7589 0.0077,3-1|H 0.1333 -0.8524 -1.5177,3-1|H 2.7441 -1.4284 0.1567,6-1|H 3.363 0.2378 0.1008,6-1|H 2.7112 -0.5032 -1.3784,6-1|H -1.3786 0.9688 -1.8316,1-1|H -2.7476 1.1379 -0.7863,1-1|H -1.2404 -1.1889 1.5478,2-1',
  '3-ketobutyric acid amino ester|C4H7NO3|21884874|3d|15|14|O 1.9238 0.8289 -0.0018|O -1.7676 -1.2238 -0.0118|O 0.9175 -1.2565 0.0103|N 3.1648 0.071 0.0112,0-1|C -0.4113 0.7794 -0.0221|C -1.7137 0.0045 0.0034,1-2,4-1|C 0.8605 -0.0346 -0.0087,0-1,2-2,4-1|C -2.9741 0.8311 0.0195,5-1|H -0.4107 1.3884 -0.9327,4-1|H -0.4019 1.4286 0.8604,4-1|H -3.0285 1.4337 -0.8905,7-1|H -3.8466 0.1732 0.062,7-1|H -2.9778 1.4769 0.901,7-1|H 3.6334 0.4663 -0.8025,3-1|H 3.6192 0.4709 0.8308,3-1',
  '3-ketobutyrohydrazide|C4H8N2O2|45085106|3d|16|15|O 1.5388 -1.0264 0.7984|O -1.0125 -1.2009 -0.7453|N -1.7845 0.7387 0.2753|N -3.0372 0.2125 0.5176,2-1|C 0.4814 0.6671 -0.5536|C 1.6576 -0.0056 0.1222,0-2,4-1|C -0.841 -0.045 -0.3613,1-2,2-1,4-1|C 2.9976 0.6596 -0.0533,5-1|H 0.677 0.7072 -1.6308,4-1|H 0.4242 1.6952 -0.1803,4-1|H 2.9711 1.6587 0.3883,7-1|H 3.2383 0.7233 -1.1174,7-1|H 3.7706 0.0702 0.4474,7-1|H -1.6005 1.6898 0.5783,2-1|H -3.7111 0.8411 0.0824,3-1|H -3.1972 0.2804 1.5218,3-1',
  '3-ketoperoxybutyric acid|C4H6O4|22116457|3d|14|13|O -1.9221 0.852 -0.0010|O 1.7514 -1.2315 -0.0106|O -0.9398 -1.2364 0.0089|O -3.1267 0.0381 0.0113,0-1|C 0.4145 0.7849 -0.0218|C 1.7093 -0.0027 0.0029,1-2,4-1|C 2.9777 0.8117 0.0191,5-1|C -0.8642 -0.0161 -0.0088,0-1,2-2,4-1|H 0.4197 1.3945 -0.932,4-1|H 0.4115 1.4336 0.8611,4-1|H 2.9892 1.4549 0.9024,6-1|H 3.0363 1.4162 -0.8893,6-1|H 3.8439 0.1452 0.058,6-1|H -3.2897 0.1152 0.967,3-1',
  '3-ketopropanehydroxamic acid|C3H5NO3|17796132|3d|12|11|O 0.7676 -1.2717 -0.7759|O 2.4186 0.7703 -0.148|O -1.9395 0.8453 -0.7682|N 1.1937 0.5983 0.5112,1-1|C -0.8632 -0.599 0.8514|C 0.4443 -0.4754 0.1033,0-2,3-1,4-1|C -2.0214 0.1323 0.2263,2-2,4-1|H -0.7467 -0.232 1.8769,4-1|H -1.1252 -1.661 0.9093,4-1|H 1.0087 1.1983 1.3066,3-1|H -2.9896 -0.0029 0.7384,6-1|H 2.1597 1.4182 -0.8252,1-1',
  '3-ketopropionamide|C3H5NO2|276123|3d|11|10|O -0.9524 -1.2552 0.3796|O 1.8458 -0.5346 -0.5922|N -1.8395 0.6046 -0.6374|C 0.2302 0.8327 0.5872|C -0.8928 -0.0578 0.1103,0-2,2-1,3-1|C 1.6086 0.4103 0.1526,1-2,3-1|H 0.0844 1.8639 0.2493,3-1|H 0.2084 0.8367 1.6823,3-1|H 2.4324 1.0285 0.5494,5-1|H -2.6444 0.112 -1.0102,2-1|H -1.7777 1.5953 -0.8487,2-1',
  '3-ketopropionic acid amino ester|C3H5NO3|17905931|3d|12|11|O 1.6403 0.6799 5.0E-4|O 0.2998 -1.2084 -0.0013|O -2.3805 -0.7053 -0.0021|N 2.7377 -0.2744 0.0038,0-1|C -0.669 1.02 -0.0066|C 0.4479 0.0061 -0.0032,0-1,1-2,4-1|C -2.0763 0.4821 0.0090,2-2,4-1|H -0.5728 1.6367 -0.9063,4-1|H -0.5615 1.6523 0.8812,4-1|H -2.8647 1.2545 0.0268,6-1|H 3.2615 0.0408 -0.8114,3-1|H 3.2565 0.0408 0.8221,3-1',
  '3-ketopropionic acid methyl ester|C4H6O3|182391|3d|13|12|O -1.6409 -0.629 -5.0E-4|O -0.2746 1.2279 -3.0E-4|O 2.4019 0.6822 -0.0030|C 0.6636 -1.0158 -0.0056|C -0.4352 0.0157 -0.0017,0-1,1-2,3-1|C 2.0792 -0.5002 0.0083,2-2,3-1|C -2.7939 0.2192 0.0028,0-1|H 0.5565 -1.6313 -0.9049,3-1|H 0.5465 -1.6457 0.8825,3-1|H -2.805 0.8396 0.904,6-1|H -3.6835 -0.4164 0.0033,6-1|H -2.808 0.8424 -0.8965,6-1|H 2.8555 -1.285 0.025,5-1',
  '3-ketopropionic acid methylol ester|C4H6O4|23533116|3d|14|13|O 1.1634 0.8278 -0.1841|O 2.9186 -0.4843 0.7257|O -0.0664 -1.1157 -0.3465|O -2.7502 -0.8111 0.0528|C -1.1438 1.0102 0.1344|C 0.0124 0.0907 -0.1632,0-1,2-2,4-1|C 2.3743 0.1044 -0.4455,0-1,1-1|C -2.5083 0.378 0.2264,3-2,4-1|H -1.1947 1.7678 -0.6546,4-1|H -0.9553 1.4988 1.0964,4-1|H 2.2349 -0.6558 -1.2232,6-1|H 3.1034 0.8274 -0.8226,6-1|H -3.3264 1.0794 0.4661,7-1|H 2.4909 -1.3506 0.8346,1-1',
  '3-ketopropionitrile|C3H3NO|151404|3d|8|7|O 1.5156 -0.9394 -0.0058|N -1.9833 -0.5413 0.0028|C 0.1111 1.0414 -0.0064|C 1.4127 0.2829 0.0101,0-2,2-1|C -1.0562 0.1564 -7.0E-4,1-3,2-1|H 0.1064 1.6745 -0.8992,2-1|H 0.0965 1.6939 0.8724,2-1|H 2.3174 0.9154 0.0319,3-1',
  '3-ketopropionyl chloride|C3H3ClO2|22058367|3d|9|8|Cl -2.4883 -0.3857 0.0101|O -0.4891 1.3496 -6.0E-4|O 2.0706 0.4904 5.0E-4|C 0.1379 -0.9843 -0.0138|C -0.8369 0.1738 -0.0081,0-1,1-2,3-1|C 1.6058 -0.6438 0.0118,2-2,3-1|H -0.036 -1.5808 -0.9158,3-1|H -0.057 -1.6055 0.8674,3-1|H 2.2807 -1.5172 0.0352,5-1',
  '3-ketopropylcarbamic acid|C4H7NO3|18930011|3d|15|14|O -2.303 1.2701 0.1487|O 2.3017 1.181 -0.0754|O -2.1398 -0.9672 0.4699|N -0.4446 0.2289 -0.5898|C 0.4648 -0.8552 -0.8478,3-1|C 1.4487 -1.0655 0.2929,4-1|C 2.3332 0.1315 0.5578,1-2,5-1|C -1.6609 0.0763 0.0436,0-1,2-2,3-1|H -0.111 -1.7722 -1.0126,4-1|H 0.9959 -0.6151 -1.7752,4-1|H 2.1034 -1.9136 0.0668,5-1|H 0.9147 -1.2862 1.2238,5-1|H -0.1753 1.1624 -0.8852,3-1|H 3.0475 0.0040 1.3897,6-1|H -3.1707 1.1796 0.5974,0-1',
  '3-ketopropylphosphinous acid|C3H7O2P|21737372|3d|13|12|P -2.0207 0.624 0.0194|O -2.9069 -0.7277 -0.0044,0-1|O 2.3678 -0.9247 0.0154|C -0.3434 -0.1494 -0.0207,0-1|C 0.7624 0.8976 -0.0024,3-1|C 2.1408 0.2801 -0.0072,2-2,4-1|H -0.2551 -0.7828 -0.9108,3-1|H -0.2416 -0.8063 0.8512,3-1|H 0.6925 1.5292 0.8909,4-1|H 0.6952 1.55 -0.881,4-1|H -2.1007 0.9648 -1.3517,0-1|H 2.9736 1.0043 -0.0249,5-1|H -3.8524 -0.5147 -0.1556,1-1',
  '3-ketopropylurea|C4H8N2O2|19690463|3d|16|15|O -1.767 1.3784 0.0122|O 3.2386 0.306 -0.5561|N -0.897 -0.756 -0.3008|N -3.1225 -0.4657 0.1905|C 0.4697 -0.3734 -0.5685,2-1|C 1.2686 -0.3161 0.7255,4-1|C -1.9075 0.1574 -0.0311,0-2,2-1,3-1|C 2.7172 0.0694 0.5282,1-2,5-1|H 0.8922 -1.1162 -1.2533,4-1|H 0.4824 0.5986 -1.074,4-1|H 1.2529 -1.2911 1.2258,5-1|H 0.8279 0.4133 1.4147,5-1|H -1.1265 -1.745 -0.2997,2-1|H 3.3115 0.127 1.4565,7-1|H -3.2192 -1.4747 0.1506,3-1|H -3.9574 0.071 0.4005,3-1',
  '3-methoxyacrylonitrile|C4H5NO|2723755|3d|11|10|O -1.8367 0.441 0.1072|N 2.8757 -0.4251 0.035|C -2.7955 -0.576 -0.1355,0-1|C -0.5747 -0.0792 0.197,0-1|C 0.5173 0.6036 -0.1542,3-2|C 1.814 0.0356 -0.0494,1-3,4-1|H -2.5596 -1.1319 -1.0499,2-1|H -3.7711 -0.0992 -0.2699,2-1|H -2.8672 -1.2595 0.7178,2-1|H -0.5394 -1.0879 0.5886,3-1|H 0.43 1.6156 -0.5358,4-1',
  '3-methoxyprop-1-en-1-one|C4H6O2|23075050|3d|12|11|O -1.6342 0.0341 0.4658|O 2.7783 -0.5346 0.0107|C -0.647 0.2029 -0.5426,0-1|C -2.867 -0.4145 -0.0808,0-1|C 0.6175 0.6733 0.0958,2-1|C 1.7524 0.0388 0.0511,1-2,4-2|H -0.9843 0.9545 -1.2656,2-1|H -0.4908 -0.7461 -1.0694,2-1|H -3.5864 -0.5226 0.7354,3-1|H -2.7404 -1.3875 -0.5655,3-1|H -3.2578 0.3154 -0.7963,3-1|H 0.582 1.6215 0.6246,4-1',
  '3-methoxyprop-1-ene|C4H8O|69392|3d|13|12|O -1.0842 0.4703 -0.025|C -0.0795 -0.5231 -0.1714,0-1|C 1.2323 0.1515 -0.4004,1-1|C -2.3632 -0.109 0.1968,0-1|C 2.2947 0.0104 0.3999,2-2|H -0.0515 -1.1538 0.7252,1-1|H -0.3108 -1.1562 -1.0357,1-1|H 1.3203 0.7898 -1.2756,2-1|H -2.6515 -0.7385 -0.6508,3-1|H -3.0939 0.6981 0.2965,3-1|H -2.3636 -0.6961 1.1202,3-1|H 3.2222 0.5267 0.1773,4-1|H 2.2603 -0.6162 1.2843,4-1',
  '3-methoxyprop-1-yne|C4H6O|69393|3d|11|10|O 1.0561 -0.4696 -1.0E-4|C 0.144 0.6204 0,0-1|C 2.4048 -0.0214 1.0E-4,0-1|C -1.236 0.1339 -1.0E-4,1-1|C -2.3689 -0.2632 1.0E-4,3-3|H 0.3163 1.2387 0.8886,1-1|H 0.3162 1.2389 -0.8885,1-1|H 2.6132 0.5694 -0.8972,2-1|H 3.0586 -0.8977 -1.0E-4,2-1|H 2.6131 0.569 0.8975,2-1|H -3.3739 -0.6156 2.0E-4,4-1',
  '3-methoxypropan-1-ol|C4H10O2|74116|3d|16|15|O -1.7795 0.498 0.0079|O 3.0153 0.2574 0.0036|C 0.6257 0.3789 -0.0112|C -0.6792 -0.4017 0.0012,0-1,2-1|C 1.8378 -0.5378 0.0013,1-1,2-1|C -3.0202 -0.1948 -0.0028,0-1|H 0.6618 1.0611 0.848,2-1|H 0.6605 1.0377 -0.8882,2-1|H -0.7256 -1.0367 0.894,3-1|H -0.7372 -1.0422 -0.8869,3-1|H 1.8424 -1.1678 0.8965,4-1|H 1.852 -1.1789 -0.8858,4-1|H -3.8266 0.5433 0.0061,5-1|H -3.115 -0.8262 0.8859,5-1|H -3.113 -0.8019 -0.9086,5-1|H 3.7719 -0.3534 0.0114,1-1',
  '3-methoxypropane-1,1-diol|C4H10O3|17809682|3d|17|16|O -2.0872 0.4483 0.2574|O 2.6737 0.7963 0.0457|O 1.7283 -1.3327 0.2412|C 0.2998 0.5942 0.1345|C -0.934 -0.214 -0.2447,0-1,3-1|C 1.5979 -0.0463 -0.3473,1-1,2-1,3-1|C -3.2785 -0.2458 -0.0867,0-1|H 0.2144 1.6158 -0.257,3-1|H 0.3254 0.7099 1.2265,3-1|H -0.882 -1.2207 0.1855,4-1|H -1.004 -0.2987 -1.3355,4-1|H 1.5901 -0.1408 -1.4393,5-1|H -4.1287 0.3049 0.3248,6-1|H -3.274 -1.2524 0.3425,6-1|H -3.391 -0.2997 -1.1739,6-1|H 3.4142 0.613 -0.5569,1-1|H 2.3168 -1.8511 -0.3334,2-1',
  '3-methoxypropane-1,2-diol|C4H10O3|92822|3d|17|16|O 1.8746 0.2631 0.2989|O -0.6454 1.3915 -0.2667|O -2.9179 -0.1635 0.2247|C -0.5304 0.0677 0.2604,1-1|C 0.7976 -0.5264 -0.195,0-1,3-1|C -1.7103 -0.7469 -0.2532,2-1,3-1|C 3.1318 -0.2855 -0.0691,0-1|H -0.554 0.1623 1.3518,3-1|H 0.8487 -0.5345 -1.2907,4-1|H 0.8951 -1.5534 0.1759,4-1|H -1.6658 -1.786 0.0869,5-1|H -1.7553 -0.733 -1.3469,5-1|H -1.501 1.7483 0.0272,1-1|H 3.2538 -1.2863 0.3563,6-1|H 3.9191 0.3602 0.3293,6-1|H 3.2306 -0.324 -1.1583,6-1|H -2.8939 -0.196 1.1962,2-1',
  '3-methoxypropanehydroxamic acid|C4H9NO3|43138969|3d|17|16|O 1.9556 0.3863 -0.1364|O -1.0187 0.9483 -1.0999|O -2.846 0.4765 0.8367|N -1.8026 -0.4242 0.5849,2-1|C 0.1473 -1.1203 -0.6188|C 1.3815 -0.8615 0.2311,0-1,4-1|C -0.9375 -0.0742 -0.4244,1-2,3-1,4-1|C 3.1204 0.6691 0.6268,0-1|H -0.2556 -2.116 -0.4008,4-1|H 0.4152 -1.1047 -1.6823,4-1|H 2.1113 -1.6628 0.0686,5-1|H 1.1102 -0.8383 1.2931,5-1|H 3.5177 1.6349 0.3032,7-1|H 3.8843 -0.0963 0.4592,7-1|H 2.8758 0.7314 1.6915,7-1|H -1.8301 -1.3097 1.0771,3-1|H -2.4579 0.9894 1.5659,2-1',
  '3-methoxypropionaldehyde|C4H8O2|137720|3d|14|13|O -1.1361 -0.1812 -0.3899|O 1.462 -1.2085 0.2008|C -0.5168 0.8118 0.4175,0-1|C 0.8636 1.1234 -0.1354,2-1|C 1.7815 -0.0776 -0.1492,1-2,3-1|C -2.4543 -0.468 0.0562,0-1|H -0.4385 0.4448 1.4477,2-1|H -1.1248 1.7238 0.4125,2-1|H 0.786 1.4709 -1.1714,3-1|H 1.3424 1.9053 0.4622,3-1|H 2.8021 0.124 -0.5181,4-1|H -2.438 -0.8475 1.0825,5-1|H -2.8777 -1.2384 -0.5939,5-1|H -3.0834 0.4253 -0.0059,5-1',
  '3-methoxypropionamide|C4H9NO2|5252481|3d|16|15|O 1.5458 -0.1441 -0.4331|O -0.9544 -1.2784 0.3581|N -2.6398 0.1135 -0.3538|C -0.4693 1.0786 0.0313|C 0.9608 0.7927 0.4622,0-1,3-1|C -1.3468 -0.16 0.0386,1-2,2-1,3-1|C 2.9037 -0.4024 -0.1034,0-1|H -0.9152 1.8273 0.6954,3-1|H -0.4724 1.4758 -0.991,3-1|H 0.9758 0.3824 1.4788,4-1|H 1.5372 1.7248 0.4494,4-1|H 3.4972 0.5142 -0.1753,6-1|H 3.2986 -1.1303 -0.8172,6-1|H 2.9805 -0.8238 0.9036,6-1|H -2.9423 1.047 -0.6134,2-1|H -3.3387 -0.6208 -0.396,2-1',
  '3-methoxypropionamidine|C4H10N2O|4140000|3d|17|16|O -1.5184 0.3833 -0.1138|N 1.4025 1.3949 -0.3587|N 2.0546 -0.4601 0.9465|C 0.4348 -0.8355 -0.8053|C -0.9329 -0.912 -0.1434,0-1,3-1|C 1.3635 0.0689 -0.0161,1-1,2-2,3-1|C -2.8041 0.3604 0.4908,0-1|H 0.3379 -0.4291 -1.8189,3-1|H 0.8743 -1.8355 -0.8851,3-1|H -1.5758 -1.5919 -0.714,4-1|H -0.8377 -1.292 0.8806,4-1|H -3.2049 1.3776 0.4854,6-1|H -2.7345 0.0183 1.5278,6-1|H -3.4829 -0.2852 -0.0749,6-1|H 0.8354 1.7717 -1.1108,1-1|H 2.0001 2.0456 0.1397,1-1|H 1.8589 -1.463 1.0288,2-1',
  '3-methoxypropionic acid amino ester|C4H9NO3|20317141|3d|17|16|O -1.9438 0.2532 -0.4449|O 2.14 -0.5118 -0.2662|O 0.6353 1.0838 0.4808|N 3.1098 0.5682 -0.1779,1-1|C -0.0814 -1.1944 0.0165|C -1.4901 -0.7818 0.4178,0-1,4-1|C 0.9091 -0.0524 0.1173,1-1,2-2,4-1|C -3.279 0.6352 -0.1434,0-1|H 0.2592 -2.0095 0.6633,4-1|H -0.0863 -1.531 -1.0266,4-1|H -1.4992 -0.4217 1.4535,5-1|H -2.1581 -1.6473 0.339,5-1|H -3.5717 1.434 -0.83,7-1|H -3.3477 1.0129 0.8813,7-1|H -3.9603 -0.2101 -0.2806,7-1|H 3.0192 0.8634 0.7932,3-1|H 2.6909 1.2858 -0.7678,3-1',
  '3-methoxypropionic acid|C4H8O3|134442|3d|15|14|O -1.4931 -0.0907 0.4941|O 2.3282 0.1213 0.8282|O 1.197 -1.1891 -0.6447|C 0.45 1.0809 -0.286|C -0.9755 0.6604 -0.5968,0-1,3-1|C 1.3394 -0.1184 -0.0689,1-1,2-2,3-1|C -2.8461 -0.4645 0.274,0-1|H 0.8686 1.6824 -1.0983,3-1|H 0.4522 1.6759 0.6349,3-1|H -1.008 0.0511 -1.5077,4-1|H -1.5907 1.5543 -0.7522,4-1|H -2.9307 -1.0907 -0.6194,6-1|H -3.4783 0.4231 0.1741,6-1|H -3.1887 -1.041 1.1375,6-1|H 2.9036 -0.6627 0.9572,1-1',
  '3-methoxypropionitrile|C4H7NO|61032|3d|13|12|O -1.2649 -0.3252 0.3415|N 2.3128 -0.9224 -0.1123|C -0.7177 0.7903 -0.3508,0-1|C 0.6659 1.1052 0.2003,2-1|C -2.5818 -0.6192 -0.1035,0-1|C 1.5857 -0.0287 0.0249,1-3,3-1|H -0.6588 0.5603 -1.4218,2-1|H -1.3682 1.6622 -0.2147,2-1|H 0.5901 1.3322 1.2701,3-1|H 1.0685 1.9925 -0.2998,3-1|H -2.5805 -0.8669 -1.1694,4-1|H -3.2492 0.227 0.0864,4-1|H -2.9488 -1.4844 0.4551,4-1',
  '3-methoxypropionohydrazide|C4H10N2O2|2759727|3d|18|17|O 1.972 0.2292 0.4652|O -0.5848 1.0943 -0.4934|N -2.1756 -0.4328 0.2404|N -3.2027 0.4876 0.201,2-1|C 0.0897 -1.1835 -0.0181|C 1.5045 -0.7875 -0.4118,0-1,4-1|C -0.9005 -0.0344 -0.1255,1-2,2-1,4-1|C 3.2973 0.6272 0.1423,0-1|H 0.081 -1.5277 1.0233,4-1|H -0.257 -2.003 -0.6576,4-1|H 2.1605 -1.6626 -0.3411,5-1|H 1.5205 -0.4167 -1.4435,5-1|H -2.3895 -1.3795 0.5383,2-1|H 3.3386 1.0366 -0.8717,7-1|H 3.9857 -0.2183 0.2362,7-1|H 3.6037 1.4062 0.8455,7-1|H -3.6099 0.5164 1.1348,3-1|H -3.9228 0.1014 -0.408,3-1',
  '3-methoxypropylamine|C4H11NO|1672|3d|17|16|O 1.7814 0.4961 -0.0058|N -3.056 0.2532 -0.0064|C -0.6111 0.3839 0.0121|C 0.6877 -0.4109 -0.0017,0-1,2-1|C -1.8291 -0.5341 0.0013,1-1,2-1|C 3.0271 -0.1882 6.0E-4,0-1|H -0.629 1.0568 -0.8552,2-1|H -0.6267 1.0346 0.896,2-1|H 0.7336 -1.0423 -0.8968,3-1|H 0.7449 -1.0515 0.8863,3-1|H -1.8256 -1.184 0.8828,4-1|H -1.8139 -1.1796 -0.8834,4-1|H -3.0634 0.8682 -0.8195,1-1|H -3.0746 0.8664 0.8077,1-1|H 3.1253 -0.8147 -0.8912,5-1|H 3.1249 -0.7989 0.9034,5-1|H 3.8284 0.5556 -0.0057,5-1',
  '3-methoxypropylhydrazine|C4H12N2O|20516966|3d|19|18|O 2.4065 0.449 -0.014|N -2.4369 0.4881 0.0022|N -3.5955 -0.3452 -0.0178,1-1|C 0.0116 0.4764 0.0121|C -1.2579 -0.3692 0.016,1-1,3-1|C 1.2618 -0.3927 0.0043,0-1,3-1|C 3.6103 -0.3065 -0.0029,0-1|H 0.0298 1.1384 -0.8635,3-1|H 0.0353 1.1378 0.888,3-1|H -1.2609 -1.0035 0.9118,4-1|H -1.2552 -1.0295 -0.861,4-1|H 1.2681 -1.0364 -0.8831,5-1|H 1.2852 -1.0249 0.8998,5-1|H -2.4284 1.0633 -0.8396,1-1|H 4.4535 0.3893 -0.0205,6-1|H 3.6687 -0.9483 -0.8872,6-1|H 3.6755 -0.911 0.907,6-1|H -3.6808 -0.8249 0.8778,2-1|H -4.423 0.2448 -0.0954,2-1',
  '3-methoxypropylphosphine|C4H11OP|19089576|3d|17|16|P 3.3603 0.3119 0.011|O -1.8288 0.5122 -0.0104|C 0.5609 0.3433 -0.0043|C -0.7569 -0.4203 7.0E-4,1-1,2-1|C 1.7549 -0.6049 -0.0090,0-1,2-1|C -3.0904 -0.1422 0.0121,1-1|H 0.589 1.0072 -0.8786,2-1|H 0.5937 1.0071 0.8698,2-1|H -0.823 -1.063 -0.885,3-1|H -0.8243 -1.0466 0.8981,3-1|H 1.7267 -1.243 -0.8989,4-1|H 1.7196 -1.2602 0.8681,4-1|H 3.3085 0.7939 -1.3185,0-1|H 4.1994 -0.7906 -0.2764,0-1|H -3.8738 0.6203 -5.0E-4,5-1|H -3.1975 -0.7377 0.9238,5-1|H -3.2083 -0.7786 -0.8704,5-1',
  '3-methyl-1,1-dimethylol-urea|C4H10N2O3|21719990|3d|19|18|O -0.4656 2.107 -0.5069|O -2.7046 -0.537 -0.6087|O 0.9227 -1.7565 -0.1787|N -0.6023 -0.0814 0.3397|N 1.6928 0.3966 0.0829|C -0.8449 1.3294 0.6182,0-1,3-1|C -1.7667 -0.9668 0.3647,1-1,3-1|C 0.6896 -0.5678 0.0603,2-2,3-1,4-1|C 3.0789 0.0765 -0.1715,4-1|H -1.9034 1.5039 0.8347,5-1|H -0.2499 1.6307 1.4867,5-1|H -1.4778 -1.9992 0.1506,6-1|H -2.2204 -0.9136 1.3593,6-1|H 1.4624 1.3757 0.2034,4-1|H 3.3436 -0.8631 0.3205,8-1|H 3.7008 0.8888 0.2112,8-1|H 3.2196 -0.0236 -1.2507,8-1|H -0.6255 3.038 -0.2766,0-1|H -3.4716 -1.1316 -0.5475,1-1',
  '3-methylene-1,1-dimethylol-urea|C4H8N2O3|19018303|3d|17|16|O 2.2912 -1.4007 0.6371|O 0.7496 2.3747 -0.5247|O -0.8768 -1.6045 -0.5914|N 0.5931 0.0808 -0.0238|N -1.7166 0.349 0.3147|C 1.7778 -0.6551 -0.4562,0-1,3-1|C 0.8063 1.4199 0.5236,1-1,3-1|C -0.6983 -0.4747 -0.1294,2-2,3-1,4-1|C -2.9264 -0.0895 0.2501,4-2|H 2.5366 0.0423 -0.8244,5-1|H 1.509 -1.3542 -1.2536,5-1|H 1.7884 1.4638 1.0057,6-1|H 0.0428 1.667 1.2664,6-1|H 3.0762 -1.8752 0.3146,0-1|H 0.9094 3.2466 -0.1252,1-1|H -3.7519 0.5507 0.5986,8-1|H -3.206 -1.0833 -0.1375,8-1',
  '3-methyliminopropa-1,2-dien-1-one|C4H3NO|6432111|3d|9|8|O 2.8756 0.2318 1.0E-4|N -1.8166 -0.5173 1.0E-4|C -2.6419 0.6933 0,1-1|C -0.6587 -0.3215 -2.0E-4,1-2|C 0.528 -0.1361 -1.0E-4,3-2|C 1.7137 0.0498 0,0-2,4-2|H -2.463 1.302 -0.8941,2-1|H -2.4626 1.3024 0.8937,2-1|H -3.698 0.4048 2.0E-4,2-1',
  '3-methyliminopropionaldehyde|C4H7NO|22943644|3d|13|12|O 1.993 1.0529 0.0073|N -1.5298 -0.2474 0.3978|C 0.7251 -1.0058 -0.0731|C -0.5091 -0.2125 -0.3866,1-2,2-1|C 1.9572 -0.1671 0.1293,0-2,2-1|C -2.6363 0.5799 -0.0747,1-1|H 0.9166 -1.6822 -0.9116,2-1|H 0.5663 -1.6004 0.8319,2-1|H -0.4971 0.3848 -1.3163,3-1|H -3.0196 0.2193 -1.0353,5-1|H -2.339 1.6299 -0.1691,5-1|H -3.4546 0.5305 0.6502,5-1|H 2.8691 -0.7304 0.3918,4-1',
  '3-methyliminopropionic acid|C4H7NO2|18322632|3d|14|13|O -2.686 0.5691 0.2189|O -1.4961 -1.3503 2.0E-4|N 1.9527 0.3465 0.3957|C -0.3705 0.7941 -0.2267|C 0.9771 0.1559 -0.4231,2-2,3-1|C -1.5414 -0.1284 -0.0074,0-1,1-2,3-1|C 3.1642 -0.387 0.0423,2-1|H -0.5762 1.3785 -1.1303,3-1|H -0.3088 1.4735 0.6308,3-1|H 1.0836 -0.4921 -1.3123,4-1|H 3.6631 0.0777 -0.8143,6-1|H 2.9565 -1.439 -0.1826,6-1|H 3.8569 -0.3626 0.8891,6-1|H -3.4506 -0.025 0.3763,0-1',
  '3-methyloloxypropan-1-ol|C4H10O3|42626644|3d|17|16|O -1.2371 0.7735 0.1535|O 3.4994 -0.0068 0.216|O -2.9229 -0.889 0.2985|C 1.1407 0.3926 0.1716|C -0.2161 -0.1036 -0.3029,0-1,3-1|C 2.2693 -0.5226 -0.2736,1-1,3-1|C -2.5333 0.3561 -0.263,0-1,2-1|H 1.143 0.487 1.2652,3-1|H 1.3161 1.4124 -0.1939,3-1|H -0.3936 -1.1122 0.0878,4-1|H -0.235 -0.1447 -1.3985,4-1|H 2.1335 -1.5332 0.1245,5-1|H 2.3229 -0.574 -1.3657,5-1|H -2.5669 0.2772 -1.355,6-1|H -3.2562 1.1205 0.0387,6-1|H 4.2009 -0.6101 -0.0832,1-1|H -3.3027 -0.7021 1.1737,2-1',
  '3-methyloloxypropane-1,2-diol|C4H10O4|23190111|3d|18|17|O -1.3731 -0.2088 -0.6888|O 1.0453 -1.3844 0.1713|O 3.3697 0.1228 0.0542|O -3.1309 -0.056 0.896|C 1.0086 -0.0477 -0.3338,1-1|C -0.3613 0.5508 -0.0355,0-1,4-1|C 2.1207 0.7417 0.3442,2-1,4-1|C -2.679 0.2816 -0.4075,0-1,3-1|H 1.179 -0.1218 -1.413,4-1|H -0.401 1.5876 -0.3889,5-1|H -0.5508 0.5349 1.0446,5-1|H 1.9983 0.7437 1.4325,6-1|H 2.1484 1.7737 -0.0188,6-1|H 0.8881 -1.3478 1.1304,1-1|H -3.3705 -0.1544 -1.1356,7-1|H -2.7167 1.3699 -0.5274,7-1|H 4.0574 0.6483 0.4974,2-1|H -3.5132 -0.9483 0.8449,3-1',
  '3-methyloximinopropionitrile|C4H6N2O|3613433|3d|13|12|O 2.1434 0.2848 0.4699|N 1.115 -0.2659 -0.3068,0-1|N -3.1267 0.8461 -0.0376|C -1.211 -0.9463 -0.1303|C 0.06 -0.3778 0.4297,1-2,3-1|C 3.2982 0.4042 -0.3468,0-1|C -2.2789 0.0549 -0.078,2-3,3-1|H -1.4813 -1.8177 0.4747,3-1|H -1.0462 -1.2816 -1.1592,3-1|H 0.0528 -0.0718 1.4919,4-1|H 3.6138 -0.5802 -0.7063,5-1|H 4.1045 0.8336 0.2538,5-1|H 3.0988 1.0686 -1.1934,5-1',
  '3-methylperoxyprop-1-ene|C4H8O2|21930472|3d|14|13|O 0.5632 -0.1511 -0.376|O 1.7626 0.4551 0.1896,0-1|C -0.52 0.6125 0.1343,0-1|C -1.7959 0.0526 -0.4012,2-1|C 2.7706 -0.5402 0.0878,1-1|C -2.7805 -0.4289 0.3656,3-2|H -0.4959 0.5859 1.2297,2-1|H -0.4145 1.6527 -0.193,2-1|H -1.9245 0.0447 -1.4804,3-1|H 3.6998 -0.1384 0.4997,4-1|H 2.9321 -0.8052 -0.961,4-1|H 2.4821 -1.4265 0.6603,4-1|H -3.686 -0.8206 -0.0851,5-1|H -2.7032 -0.4419 1.4471,5-1',
  '3-methylperoxypropane-1,2-diol|C4H10O4|21413945|3d|18|17|O 1.0851 -1.3762 0.2686|O -1.3722 -0.1341 -0.3549|O 3.4333 0.0321 -0.1683|O -2.5538 0.5803 0.1104,1-1|C 1.0386 -0.0566 -0.279,0-1|C -0.2655 0.6057 0.1503,1-1,4-1|C 2.249 0.7097 0.2382,2-1,4-1|C -3.6146 -0.361 0.0346,3-1|H 1.0812 -0.1734 -1.367,4-1|H -0.3162 1.6309 -0.2336,5-1|H -0.342 0.6288 1.2439,5-1|H 2.2523 0.7529 1.3325,6-1|H 2.2718 1.7272 -0.1641,6-1|H 1.0415 -1.3015 1.2373,0-1|H 4.1859 0.5441 0.174,2-1|H -4.5341 0.1223 0.3741,7-1|H -3.4035 -1.2174 0.6815,7-1|H -3.7485 -0.6934 -0.9989,7-1',
  '3-methylperoxypropionitrile|C4H7NO2|22946466|3d|14|13|O -0.8385 -0.1216 -0.36|O -2.1693 -0.2237 0.2272,0-1|N 2.5034 1.2697 0.1434|C -0.0553 -1.0966 0.313,0-1|C 1.3667 -1.0733 -0.2299,3-1|C -2.8081 1.0088 -0.073,1-1|C 2.0012 0.2366 -0.0207,2-3,4-1|H -0.0608 -0.8811 1.3882,3-1|H -0.4967 -2.0863 0.1507,3-1|H 1.3506 -1.2867 -1.3052,4-1|H 1.959 -1.8563 0.2553,4-1|H -3.8171 0.9895 0.3464,5-1|H -2.8759 1.1424 -1.1566,5-1|H -2.2528 1.8381 0.3747,5-1',
  '3-methylphosphiniumylpropionate|C4H9O2P|23514218|3d|16|15|P -1.7014 -0.2998 0.6309|O 2.7093 0.0497 0.3665|O 1.0072 -1.2417 -0.438|C -0.8126 0.8499 -0.4459,0-1|C 0.6268 1.0713 -0.0155,3-1|C -3.3577 -0.2622 -0.0652,0-1|C 1.5284 -0.1671 -0.0327,1-1,2-2,4-1|H -0.8497 0.4642 -1.4706,3-1|H -1.3437 1.8077 -0.4354,3-1|H -1.6758 0.1026 1.9829,0-1|H -1.1369 -1.5927 0.6262,0-1|H 1.083 1.8265 -0.6664,4-1|H 0.6345 1.4676 1.0071,4-1|H -3.3409 -0.5934 -1.1069,5-1|H -4.0127 -0.9278 0.5027,5-1|H -3.7668 0.7506 -0.0228,5-1',
  '3-methylphosphinopropionic acid|C4H9O2P|16714503|3d|16|15|P -2.3604 -0.8008 -0.0149|O 2.8099 -0.6928 0.0355|O 1.778 1.3297 -0.0119|C -0.8006 0.1895 -0.025,0-1|C 0.4369 -0.7027 -0.0189,3-1|C -3.5766 0.5688 0.0351,0-1|C 1.7129 0.1083 0,1-1,2-2,4-1|H -0.7912 0.8245 -0.9186,3-1|H -0.7893 0.8577 0.8439,3-1|H 0.4539 -1.3373 -0.9128,4-1|H 0.4362 -1.3462 0.8691,4-1|H -2.3717 -1.1416 1.3584,0-1|H -3.5808 1.1174 -0.9111,5-1|H -3.3494 1.2722 0.8414,5-1|H -4.5826 0.1741 0.204,5-1|H 3.6416 -0.173 0.0491,1-1',
  '3-nitramidopropionic acid|C3H6N2O4|12346646|3d|15|14|O 3.5278 -0.7306 0.1289|O 2.5277 1.2772 -0.2557|O -3.4259 -0.6696 -0.3076|O -2.4647 1.2297 0.2954|N -1.2705 -0.6445 0.1023|N -2.4599 0.0262 0.0174,2-1,3-2,4-1|C -0.0615 0.1557 -0.0478,4-1|C 1.1775 -0.7221 0.101,6-1|C 2.4494 0.0782 -0.034,0-1,1-2,7-1|H -0.0486 0.644 -1.0306,6-1|H -0.0201 0.945 0.7141,6-1|H 1.1822 -1.4995 -0.672,7-1|H 1.18 -1.2003 1.0877,7-1|H -1.3029 -1.4571 -0.5087,4-1|H 4.3712 -0.2366 0.0468,0-1',
  '3-nitroacrylic acid|C3H3NO4|439682|3d|11|10|O -2.7085 0.9883 2.0E-4|O -2.2082 -1.2321 1.0E-4|O 2.8191 -0.7798 5.0E-4|O 1.9682 1.2517 0|N 1.8667 0.0153 -2.0E-4,2-1,3-2|C -0.439 0.3506 0|C 0.5587 -0.5327 -6.0E-4,4-1,5-2|C -1.857 -0.0612 0,0-1,1-2,5-1|H -0.2998 1.428 4.0E-4,5-1|H 0.5144 -1.6111 -0.0010,6-1|H -3.6466 0.7012 4.0E-4,0-1',
  '3-nitrobut-1-ene|C4H7NO2|13678514|3d|14|13|O -1.5998 -0.9672 0.8345|O -1.3364 -0.1357 -1.1887|N -0.9922 -0.2864 -0.0062,0-1,1-2|C 0.228 0.4197 0.4397,2-1|C -0.0033 1.9088 0.2497,3-1|C 1.3378 -0.1167 -0.4074,3-1|C 2.3659 -0.8225 0.0786,5-2|H 0.3734 0.1929 1.5022,3-1|H -0.1507 2.1837 -0.8017,4-1|H 0.8578 2.4786 0.6168,4-1|H -0.8857 2.2462 0.8057,4-1|H 1.3273 0.0942 -1.475,5-1|H 3.1496 -1.1772 -0.5819,6-1|H 2.4441 -1.0582 1.1341,6-1',
  '3-nitrobut-3-en-2-ol|C4H7NO3|538793|3d|15|14|O 1.1772 1.5382 0.27|O -1.6835 0.8061 0.85|O -1.8541 -0.1082 -1.1466|N -1.2696 0.1048 -0.0792,1-1,2-2|C 1.1589 0.2837 -0.4125,0-1|C 0.0044 -0.5189 0.0976,3-1,4-1|C 2.5246 -0.3756 -0.2367,4-1|C -0.058 -1.7301 0.6574,5-2|H 1.0089 0.4913 -1.4793,4-1|H 3.314 0.275 -0.6296,6-1|H 2.7549 -0.5355 0.8229,6-1|H 2.5805 -1.3349 -0.7609,6-1|H -0.9961 -2.184 0.9641,7-1|H 0.8397 -2.3141 0.8305,7-1|H 1.8879 2.0751 -0.1205,0-1',
  '3-nitrobut-3-en-2-one|C4H5NO3|45085079|3d|13|12|O -1.1354 1.507 -0.2905|O 2.0556 -0.2324 -0.8621|O 1.4793 1.0405 0.8403|N 1.2696 0.1412 0.0171,1-1,2-2|C 0.0106 -0.5241 0.0883,3-1|C -1.2137 0.2953 -0.0888,0-2,4-1|C -2.5544 -0.3902 -0.0162,5-1|C 0.0884 -1.8374 0.3119,4-2|H -2.6916 -0.8451 0.9683,6-1|H -2.6354 -1.1428 -0.8048,6-1|H -3.3475 0.3489 -0.1653,6-1|H 1.0344 -2.3567 0.438,7-1|H -0.8024 -2.4523 0.386,7-1',
  '3-nitrobutan-1-ol|C4H9NO3|22157869|3d|17|16|O 3.0919 0.2313 0.2312|O -1.506 1.4105 -0.7865|O -1.2474 0.6741 1.2739|N -1.1312 0.569 0.0436,1-1,2-2|C -0.5139 -0.6724 -0.4744,3-1|C 0.9039 -0.7745 0.0816,4-1|C -1.3973 -1.8254 -0.027,4-1|C 1.8 0.3874 -0.3424,0-1,5-1|H -0.4998 -0.6088 -1.5684,4-1|H 1.3635 -1.7116 -0.2593,5-1|H 0.9024 -0.8415 1.178,5-1|H -1.4273 -1.9316 1.0636,6-1|H -2.4278 -1.6964 -0.3773,6-1|H -1.0237 -2.77 -0.4371,6-1|H 1.4044 1.3491 -0.0033,7-1|H 1.9056 0.4138 -1.4318,7-1|H 3.6305 0.983 -0.0698,0-1',
  '3-nitrobutan-2-ol|C4H9NO3|93025|3d|17|16|O -1.1248 1.6451 0.0177|O 1.9441 0.6763 0.87|O 1.5506 0.0396 -1.2022|N 1.2546 0.1324 -0.0032,1-1,2-2|C -0.0266 -0.4808 0.4255,3-1|C -1.1538 0.2558 -0.3058,0-1,4-1|C 0.0825 -1.9703 0.1361,4-1|C -2.5265 -0.298 0.0619,5-1|H -0.1021 -0.3123 1.5072,4-1|H -1.0419 0.1751 -1.3944,5-1|H 0.1043 -2.1795 -0.9395,6-1|H -0.7694 -2.5111 0.5608,6-1|H 0.9905 -2.3978 0.5773,6-1|H -3.3152 0.3036 -0.4035,7-1|H -2.6498 -1.3343 -0.2649,7-1|H -2.6913 -0.2461 1.1437,7-1|H -0.3469 2.038 -0.4127,0-1',
  '3-nitrobutan-2-one|C4H7NO3|12492754|3d|15|14|O 1.821 0.6114 0.7763|O -1.9678 -1.046 -0.3916|O -1.2915 0.1961 1.2977|N -1.2021 -0.2224 0.133,1-1,2-2|C -0.0811 0.2857 -0.6857,3-1|C -0.2339 1.7892 -0.7879,4-1|C 1.217 -0.1176 -0.0107,0-2,4-1|C 1.7384 -1.4963 -0.3309,6-1|H -0.1388 -0.1676 -1.6808,4-1|H 0.5608 2.2098 -1.4142,5-1|H -1.1944 2.0613 -1.2401,5-1|H -0.1714 2.2903 0.1852,5-1|H 1.02 -2.2501 -3.0E-4,7-1|H 1.9091 -1.5829 -1.4068,7-1|H 2.6869 -1.6608 0.1881,7-1',
  '3-nitrobutyric acid|C4H7NO4|22266712|3d|16|15|O 2.8475 1.0103 0.157|O -2.5727 -0.3481 -1.0536|O -2.1535 1.0697 0.58|O 2.2214 -1.0784 -0.4786|N -1.8463 0.1357 -0.1742,1-1,2-2|C -0.5037 -0.4658 0.0072,4-1|C 0.5257 0.6259 -0.255,5-1|C -0.4494 -1.0279 1.4198,5-1|C 1.9308 0.0786 -0.2026,0-1,3-2,6-1|H -0.4103 -1.2802 -0.7211,5-1|H 0.4426 1.4246 0.493,6-1|H 0.383 1.0766 -1.2444,6-1|H -0.5094 -0.2418 2.1814,7-1|H 0.4825 -1.5769 1.5888,7-1|H -1.2756 -1.7256 1.5997,7-1|H 3.7566 0.642 0.1749,0-1',
  '3-nitroprop-1-ene|C3H5NO2|136441|3d|11|10|O -1.2113 -1.2702 -0.0492|O -1.727 0.8474 -0.3724|N -0.9878 -0.0517 0.0676,0-1,1-2|C 0.2236 0.3573 0.7948,2-1|C 1.307 0.4476 -0.2224,3-1|C 2.3955 -0.3303 -0.2184,4-2|H 0.4148 -0.3864 1.5747,3-1|H 0.0329 1.3267 1.2645,3-1|H 1.2162 1.2041 -0.9986,4-1|H 3.1583 -0.2116 -0.9801,5-1|H 2.5445 -1.0937 0.5372,5-1',
  '3-nitropropan-1-ol|C3H7NO3|32832|3d|14|13|O 3.1871 -0.0078 0.5281|O -2.0932 1.1131 0.2687|O -2.1279 -1.0899 0.2642|N -1.6106 0.0044 -0.0209,1-1,2-2|C 0.8128 -0.0315 0.2067|C -0.3455 -0.017 -0.7746,3-1,4-1|C 2.1774 0.0287 -0.472,0-1,4-1|H 0.7319 0.8103 0.9078,4-1|H 0.7657 -0.9299 0.8369,4-1|H -0.3275 0.8725 -1.413,5-1|H -0.3504 -0.9063 -1.4131,5-1|H 2.3168 -0.8265 -1.1408,6-1|H 2.286 0.9542 -1.0462,6-1|H 4.0437 0.0315 0.0694,0-1',
  '3-nitropropionaldehyde|C3H5NO3|6453675|3d|12|11|O -2.0402 -1.1204 0.1151|O -2.0965 1.0761 -0.0482|O 2.7582 -0.0976 -0.6252|N -1.5166 -0.0201 -0.1281,0-1,1-2|C -0.0953 -0.0099 -0.5207,3-1|C 0.7503 0.1188 0.7311,4-1|C 2.2401 0.053 0.4759,2-2,5-1|H 0.1079 -0.9406 -1.0608,4-1|H 0.0595 0.8279 -1.2086,4-1|H 0.5149 -0.6823 1.4422,5-1|H 0.5494 1.0715 1.2353,5-1|H 2.8685 0.1508 1.3781,6-1',
  '3-nitropropionic acid methyl ester|C4H7NO4|547825|3d|16|15|O 2.3319 0.8233 0.1211|O 1.6961 -1.3734 -0.1826|O -2.9039 0.0476 1.1207|O -2.8534 0.5141 -1.0321|N -2.3722 0.0126 -0.0020,2-1,3-2|C 0.0289 0.3877 0.049|C -1.0625 -0.6547 -0.1189,4-1,5-1|C 1.4271 -0.1916 -0.0168,0-1,1-2,5-1|C 3.7081 0.4345 0.0615,0-1|H -0.0562 1.1468 -0.7384,5-1|H -0.0779 0.8881 1.0195,5-1|H -1.0107 -1.4311 0.6517,6-1|H -1.02 -1.1398 -1.0997,6-1|H 4.3205 1.3318 0.1841,8-1|H 3.9331 -0.014 -0.9109,8-1|H 3.9401 -0.2626 0.8723,8-1',
  '3-nitropropionic acid|C3H5NO4|1678|3d|13|12|O -2.7665 -0.9903 0.2886|O -2.2426 1.1334 -0.3199|O 2.459 0.2636 1.074|O 2.4176 -0.6078 -0.9493|N 1.9149 0.0501 -0.0226,2-1,3-2|C -0.4559 -0.4582 0.1531|C 0.5629 0.5993 -0.2345,4-1,5-1|C -1.8894 0.0099 0.0105,0-1,1-2,5-1|H -0.3092 -0.7589 1.1977,5-1|H -0.3306 -1.3461 -0.4787,5-1|H 0.4682 1.5039 0.3755,6-1|H 0.4781 0.8845 -1.2884,6-1|H -3.6977 -0.6964 0.1938,0-1',
  '3-nitropropionitrile|C3H4N2O2|13416555|3d|11|10|O 2.1562 -1.1017 0.116|O 2.1425 1.1011 0.069|N 1.6074 -0.0078 -0.0977,0-1,1-2|N -3.2532 -0.0274 -0.1902|C 0.2236 -0.0244 -0.6082,2-1|C -0.7344 0.0525 0.5682,4-1|C -2.1422 0.0077 0.1429,3-3,5-1|H 0.093 -0.9461 -1.1861,4-1|H 0.1097 0.8264 -1.2891,4-1|H -0.5456 -0.7757 1.2628,5-1|H -0.5607 0.9751 1.1361,5-1',
  '3-nitropropionyl chloride|C3H4ClNO3|12688660|3d|12|11|Cl 3.0448 -1.1681 0.1144|O -2.4798 -0.0664 1.1163|O -2.4487 -0.4079 -1.06|O 2.1288 1.3069 -0.1168|N -1.9436 0.0049 -0.0024,1-1,2-2|C -0.6184 0.646 -0.0869,4-1|C 0.4475 -0.4289 0.0364,5-1|C 1.8694 0.1134 -0.0010,0-1,3-2,6-1|H -0.5507 1.3853 0.7182,5-1|H -0.5608 1.1735 -1.0448,5-1|H 0.3408 -1.1531 -0.7811,6-1|H 0.3219 -0.9715 0.982,6-1',
  '3-nitropropylamine|C3H8N2O2|127889|3d|15|14|O 2.1121 -1.0905 -0.3058|O 2.0994 1.1114 -0.231|N 1.6129 -0.0026 0.0312,0-1,1-2|N -3.228 0.0328 -0.5066|C -0.7924 0.0374 -0.2316|C 0.3429 -0.0323 0.776,2-1,4-1|C -2.147 -0.0562 0.4678,3-1,4-1|H -0.732 0.9752 -0.8001,4-1|H -0.6987 -0.7774 -0.9621,4-1|H 0.3214 -0.959 1.3587,5-1|H 0.3381 0.8194 1.4637,5-1|H -2.2273 -1.0027 1.0137,6-1|H -2.2533 0.7576 1.1931,6-1|H -4.122 -0.0828 -0.031,3-1|H -3.1561 -0.737 -1.1707,3-1',
  '3-nitrosopropan-1-ol|C3H7NO2|21956006|3d|13|12|O 2.938 0.3934 0.0827|O -2.7076 0.1885 0.4962|N -1.9049 0.1862 -0.4412,1-2|C 0.5419 0.3034 -0.1596|C 1.8148 -0.4751 0.1449,0-1,3-1|C -0.6822 -0.5964 -0.1229,2-1,3-1|H 0.6382 0.7866 -1.1409,3-1|H 0.4392 1.1262 0.5602,3-1|H 1.9605 -1.279 -0.584,4-1|H 1.7709 -0.912 1.1478,4-1|H -0.6148 -1.3843 -0.8798,5-1|H -0.7961 -1.0677 0.8596,5-1|H 3.7244 -0.1425 0.2825,0-1',
  '3-nitrosopropionimidic acid methyl ester|C4H8N2O2|22221648|3d|16|15|O -1.8105 -0.786 0.135|O 3.4613 0.2236 -0.3212|N 2.6123 -0.5232 0.1711,1-2|N -1.5546 1.5225 -0.1725|C 0.2926 0.1533 0.7245|C 1.255 -0.2568 -0.378,2-1,4-1|C -1.1006 0.3708 0.1955,0-1,3-2,4-1|C -3.1555 -0.7042 -0.3545,0-1|H 0.6291 1.0819 1.2022,4-1|H 0.253 -0.6068 1.5147,4-1|H 0.9284 -1.1856 -0.8574,5-1|H 1.3159 0.5159 -1.1529,5-1|H -3.5792 -1.7123 -0.327,7-1|H -3.1675 -0.3601 -1.3931,7-1|H -3.7637 -0.0638 0.2917,7-1|H -2.5157 1.4816 -0.5116,3-1',
  '3-phosphinooxypropan-1-ol|C3H9O2P|20824352|3d|15|14|P -3.2139 -0.1824 0.0073|O -1.7408 0.495 0.0012,0-1|O 3.054 0.2554 0.0095|C 0.6644 0.3765 -0.0115|C -0.6404 -0.4045 -0.0066,1-1,3-1|C 1.8767 -0.54 0,2-1,3-1|H 0.6981 1.0545 0.851,3-1|H 0.7018 1.0395 -0.8854,3-1|H -0.6752 -1.0454 0.8846,4-1|H -0.6838 -1.0425 -0.8994,4-1|H 1.8789 -1.1742 0.8922,5-1|H 1.8936 -1.1769 -0.89,5-1|H 3.8107 -0.3553 0.0166,2-1|H -3.2414 -0.5934 1.3612,0-1|H -3.9715 0.992 0.2282,0-1',
  '3-phosphinophosphinylidenepropionic acid|C3H6O2P2|20817460|3d|13|12|P -2.1404 -0.6924 -0.6329|P -3.63 0.6468 0.2109,0-1|O 2.8697 -0.4045 -0.0775|O 1.4571 1.3784 -0.1752|C 0.5957 -0.8415 0.3151|C -0.8008 -0.2704 0.3641,0-2,4-1|C 1.6486 0.1837 -0.0046,2-1,3-2,4-1|H 0.8124 -1.2557 1.3055,4-1|H 0.6423 -1.6381 -0.4344,4-1|H -0.9624 0.4997 1.139,5-1|H -4.7822 -0.1152 -0.096,1-1|H -3.5484 0.2214 1.5581,1-1|H 3.5764 0.2439 -0.2838,2-1',
  '3-phosphinopropan-1-ol|C3H9OP|13419133|3d|14|13|P 2.7311 0.3754 0.0048|O -2.4618 0.4013 -0.0029|C -0.0677 0.3128 -0.0029|C 1.1575 -0.5949 -0.0075,0-1,2-1|C -1.3591 -0.4947 0.0085,1-1,2-1|H -0.0643 0.9743 -0.8793,2-1|H -0.055 0.9806 0.8688,2-1|H 1.148 -1.2367 -0.8952,3-1|H 1.1462 -1.2478 0.8719,3-1|H -1.425 -1.1381 -0.8747,4-1|H -1.4237 -1.1154 0.9078,4-1|H 2.6597 0.8505 -1.3263,0-1|H 3.606 -0.6993 -0.2811,0-1|H -3.2694 -0.1402 0.0047,1-1',
  '3-phosphinopropane-1,2-diol|C3H9O2P|18458477|3d|15|14|P 2.7577 0.0924 -0.4216|O -0.1885 -1.4088 0.2594|O -2.4277 0.1163 -0.3952|C -0.0421 -0.0535 -0.172,1-1|C 1.2014 0.5557 0.4771,0-1,3-1|C -1.3009 0.6979 0.2523,2-1,3-1|H 0.0185 -0.0693 -1.2661,3-1|H 1.1472 1.6495 0.4571,4-1|H 1.3002 0.2361 1.5201,4-1|H -1.2454 1.7528 -0.0339,5-1|H -1.4623 0.623 1.3329,5-1|H 2.3227 0.4144 -1.7292,0-1|H 2.5018 -1.2956 -0.5246,0-1|H -0.2714 -1.4103 1.2283,1-1|H -3.2107 0.6157 -0.1069,2-1',
  '3-phosphinopropionic acid|C3H7O2P|22025830|3d|13|12|P -3.0299 -0.2433 0.0102|O 2.0958 -0.9315 0.0114|O 1.3868 1.2259 0.0020|C -0.2508 -0.576 -0.0199|C -1.3365 0.4957 -0.0015,0-1,3-1|C 1.1347 0.0291 -0.0023,1-1,2-2,3-1|H -0.3371 -1.1916 -0.923,3-1|H -0.3425 -1.226 0.8586,3-1|H -1.2414 1.1457 -0.8786,4-1|H -1.2258 1.1321 0.8838,4-1|H -2.8209 -1.1777 1.0524,0-1|H -2.8404 -1.1652 -1.0465,0-1|H 2.9976 -0.5458 0.024,1-1',
  '3-phosphinopropylphosphine|C3H10P2|4379928|3d|15|14|P -2.8008 0.4389 0.0056|P 2.8041 0.4364 0.0063|C -0.0022 0.2859 -0.0139|C -1.2595 -0.5829 0.0019,0-1,2-1|C 1.2584 -0.5784 2.0E-4,1-1,2-1|H -8.0E-4 0.9572 0.8555,2-1|H -0.0018 0.929 -0.9044,2-1|H -1.277 -1.2372 -0.8763,3-1|H -1.2655 -1.2223 0.8912,3-1|H 1.2759 -1.231 -0.8796,4-1|H 1.2632 -1.2215 0.8871,4-1|H -2.451 1.311 -1.0526,0-1|H -2.4365 1.3258 1.0464,0-1|H 3.7062 -0.6137 0.2991,1-1|H 2.7053 0.9061 1.3375,1-1',
  '3-phosphorosobutan-1-ol|C4H9O2P|20530927|3d|16|15|P 1.5071 0.8451 0.6743|O -3.1077 0.3578 0.1247|O 2.4544 1.1639 -0.385,0-2|C 0.5673 -0.4874 -0.2335,0-1|C -0.8996 -0.5701 0.2155,3-1|C -1.7862 0.524 -0.3747,1-1,4-1|C 1.2647 -1.8333 -0.0213,3-1|H 0.5874 -0.2635 -1.3078,3-1|H -1.3258 -1.5345 -0.0933,4-1|H -0.982 -0.5606 1.3107,4-1|H -1.4379 1.5209 -0.0896,5-1|H -1.8149 0.4548 -1.4668,5-1|H 1.266 -2.1273 1.0349,6-1|H 2.3057 -1.8055 -0.363,6-1|H 0.7579 -2.6235 -0.5864,6-1|H -3.6516 1.0611 -0.2693,1-1',
  '3-phosphorosooxyprop-1-ene|C3H5O2P|11240445|3d|11|10|P -1.9497 -0.5507 0.203|O -0.5324 0.1583 -0.1414,0-1|O -2.8082 0.6159 0.0169,0-2|C 0.6146 -0.6769 -0.0718,1-1|C 1.8198 0.1337 -0.416,3-1|C 2.8558 0.3196 0.4093,4-2|H 0.7105 -1.1082 0.9337,3-1|H 0.5309 -1.497 -0.7968,3-1|H 1.8496 0.5923 -1.401,4-1|H 3.7047 0.9188 0.0984,5-1|H 2.8774 -0.1172 1.4016,5-1',
  '3-phosphorosoprop-1-ene|C3H5OP|23111085|3d|10|9|P -1.2348 -0.6445 0.0853|O -2.4106 0.172 -0.2095,0-2|C 0.0291 0.6804 0.1079,0-1|C 1.2771 -0.0802 0.4154,2-1|C 2.3393 -0.1277 -0.399,3-2|H 0.0836 1.1995 -0.8543,2-1|H -0.1672 1.4164 0.8932,2-1|H 1.3598 -0.5748 1.3821,3-1|H 3.2312 -0.6714 -0.1073,4-1|H 2.3382 0.3694 -1.3627,4-1',
  '3-phosphorosoprop-1-yne|C3H3OP|22095848|3d|8|7|P 1.2513 0.6757 -0.0094|O 2.4755 -0.1194 0.0111,0-2|C 0.0326 -0.705 -0.0082,0-1|C -1.3215 -0.1471 0,2-1|C -2.4378 0.2959 0.0064,3-3|H 0.1771 -1.3315 -0.8947,2-1|H 0.1841 -1.3365 0.8737,2-1|H -3.4275 0.6889 0.0122,4-1',
  '3-phosphorosopropan-1-ol|C3H7O2P|18979333|3d|13|12|P -2.071 0.6783 0.0039|O 3.1066 0.2615 -0.0066|O -3.096 -0.3597 -0.0151,0-2|C 0.7138 0.378 9.0E-4|C -0.5847 -0.421 0.0203,0-1,3-1|C 1.9312 -0.5371 -0.0035,1-1,3-1|H 0.7703 1.0482 0.8688,3-1|H 0.755 1.0334 -0.8793,3-1|H -0.6185 -1.0529 0.9153,4-1|H -0.6235 -1.0837 -0.852,4-1|H 1.9454 -1.1726 0.8877,5-1|H 1.9393 -1.1725 -0.8949,5-1|H 3.8649 -0.3472 -0.0092,1-1',
  '3-semicarbazidopropionic acid|C4H9N3O3|21987674|3d|19|18|O 4.0614 -0.6756 -0.0535|O 3.0157 1.2954 -0.5019|O -2.9651 -1.0167 -0.8828|N -0.6856 -0.5109 0.6316|N -1.8039 0.3049 0.6398,3-1|N -3.9215 0.887 -0.0278|C 0.4871 0.2475 0.2145,3-1|C 1.734 -0.63 0.2711,6-1|C 2.9712 0.1291 -0.1406,0-1,1-2,7-1|C -2.8933 -0.0308 -0.1503,2-2,4-1,5-1|H 0.3485 0.6197 -0.8086,6-1|H 0.6275 1.1226 0.8625,6-1|H 1.6199 -1.4871 -0.4028,7-1|H 1.8871 -0.9974 1.2928,7-1|H -0.5563 -0.8466 1.5855,3-1|H -1.8121 1.1184 1.2466,4-1|H 4.883 -0.2077 -0.3152,0-1|H -3.8432 1.6948 0.5808,5-1|H -4.7873 0.7788 -0.5453,5-1',
  '3-ureidoacrylic acid|C4H6N2O3|3839666|3d|15|14|O -3.5049 -0.8052 0.0013|O 2.5982 1.2963 0.0012|O -2.6046 1.2847 -7.0E-4|N 1.2074 -0.575 -0.0011|N 3.4936 -0.8172 3.0E-4|C 0.0057 0.066 -3.0E-4,3-1|C -1.1568 -0.5954 -2.0E-4,5-2|C 2.4364 0.0767 -3.0E-4,1-2,3-1,4-1|C -2.475 0.0691 -3.0E-4,0-1,2-2,6-1|H 0.039 1.1502 0,5-1|H 1.205 -1.5914 -0.0018,3-1|H -1.1685 -1.6823 -4.0E-4,6-1|H 3.3436 -1.8204 -8.0E-4,4-1|H 4.455 -0.4932 0.0014,4-1|H -4.3741 -0.3503 0.0018,0-1',
  '3-ureidopropionamide|C4H9N3O2|43400519|3d|18|17|O 2.731 0.9938 0.5429|O -2.1508 -0.4423 1.3113|N -1.3338 0.5149 -0.6455|N 3.2288 -1.1172 -0.2186|N -3.5006 -0.2573 -0.5365|C -0.0030 0.8049 -0.1826,2-1|C 0.9594 -0.3467 -0.4381,5-1|C 2.377 -0.0605 0.0234,0-2,3-1,6-1|C -2.3078 -0.0896 0.1437,1-2,2-1,4-1|H -0.0392 1.0393 0.8874,5-1|H 0.3331 1.7065 -0.7064,5-1|H 0.6075 -1.2492 0.0771,6-1|H 0.9874 -0.5765 -1.5105,6-1|H -1.5711 0.7543 -1.6033,2-1|H 2.9147 -1.9791 -0.653,3-1|H 4.2098 -1.0653 0.0353,3-1|H -3.611 0.0403 -1.4999,4-1|H -4.3045 -0.6852 -0.0895,4-1',
  '3-ureidopropionic acid|C4H8N2O3|111|3d|17|16|O -2.5846 -0.34 -1.3102|O -2.2445 -0.8352 0.8795|O 2.4124 0.8664 -0.7147|N 0.8679 -0.1528 0.6959|N 2.6443 -1.3476 -0.1538|C 0.0182 0.9862 0.9168,3-1|C -1.1003 1.0741 -0.1134,5-1|C -2.0178 -0.1292 -0.093,0-1,1-2,6-1|C 2.0044 -0.1219 -0.1072,2-2,3-1,4-1|H -0.393 0.8897 1.9273,5-1|H 0.6245 1.8977 0.8826,5-1|H -0.6611 1.1574 -1.1148,6-1|H -1.7116 1.964 0.0694,6-1|H 0.6205 -1.0298 1.1441,3-1|H 2.2923 -2.152 0.3542,4-1|H 3.4887 -1.4788 -0.7005,4-1|H -3.1836 -1.1169 -1.3045,0-1',
  '4,4,4-trichlorobut-1-ene|C4H5Cl3|39864|3d|12|11|Cl -2.202 0.4252 -1.0893|Cl -0.6532 1.3475 1.187|Cl -1.2325 -1.4941 0.8582|C 0.4474 -0.1346 -0.8531|C -0.8275 0.022 -0.0047,0-1,1-1,2-1,3-1|C 1.6929 -0.4756 -0.0784,3-1|C 2.7748 0.3094 -0.0198,5-2|H 0.2988 -0.9291 -1.5971,3-1|H 0.6158 0.7856 -1.4299,3-1|H 1.7199 -1.4285 0.4431,5-1|H 3.6467 0.0013 0.5467,6-1|H 2.8104 1.266 -0.5291,6-1',
  '4,4,4-trichlorobut-1-yne|C4H3Cl3|55072|3d|10|9|Cl 2.3709 0 -0.9042|Cl 0.7884 1.46 1.0434|Cl 0.7886 -1.4597 1.0438|C -0.3431 -2.0E-4 -0.9938|C 0.8227 0 0.0058,0-1,1-1,2-1,3-1|C -1.6717 -2.0E-4 -0.3554,3-1|C -2.7559 1.0E-4 0.1603,5-3|H -0.2723 -0.878 -1.6496,3-1|H -0.2725 0.8775 -1.6498,3-1|H -3.7173 3.0E-4 0.6184,6-1',
  '4,4,4-trichlorobuta-1,2-diene|C4H3Cl3|36935|3d|10|9|Cl -0.8972 1.1476 1.3682|Cl -0.8907 -1.6673 0.6621|Cl -2.2762 0.268 -1.0285|C -0.8395 -0.0074 -7.0E-4,0-1,1-1,2-1|C 0.4212 0.2001 -0.7932,3-1|C 1.6362 0.086 -0.332,4-2|C 2.8462 -0.0269 0.124,5-2|H 0.3255 0.4657 -1.8433,4-1|H 3.0224 -0.2913 1.1602,6-1|H 3.6984 0.1415 -0.5239,6-1',
  '4,4,4-trifluorobut-1-ene|C4H5F3|10887850|3d|12|11|F -1.1482 0.7637 -1.0453|F -1.9188 0.022 0.854|F -0.7383 -1.2918 -0.4234|C 0.3942 0.4435 0.7265|C -0.8591 -0.0205 0.015,0-1,1-1,2-1,3-1|C 1.5904 0.4128 -0.1766,3-1|C 2.6799 -0.3297 0.0497,5-2|H 0.2502 1.4697 1.0827,3-1|H 0.5566 -0.1812 1.6125,3-1|H 1.5662 1.0448 -1.0606,5-1|H 3.5158 -0.3029 -0.6407,6-1|H 2.7577 -0.973 0.9191,6-1',
  '4,4,4-trifluorobut-1-yne|C4H3F3|19757496|3d|10|9|F -2.0322 -0.6514 0.0341|F -0.8132 0.8251 1.0758|F -0.8512 0.7796 -1.1097|C 0.2993 -0.9688 2.0E-4|C -0.8534 0.0102 -1.0E-4,0-1,1-1,2-1,3-1|C 1.5948 -0.2783 -1.0E-4,3-1|C 2.6558 0.2837 -2.0E-4,5-3|H 0.2252 -1.6182 -0.8789,3-1|H 0.2267 -1.6136 0.8829,3-1|H 3.5968 0.7823 -3.0E-4,6-1',
  '4,4,4-trifluorobuta-1,2-diene|C4H3F3|22159641|3d|10|9|F -1.9581 0.8057 -0.0023|F -0.9708 -0.7993 1.0918|F -0.9678 -0.8016 -1.0902|C -0.8663 -3.0E-4 0,0-1,1-1,2-1|C 0.3958 0.785 6.0E-4,3-1|C 1.5884 0.2643 2.0E-4,4-2|C 2.7788 -0.2537 -1.0E-4,5-2|H 0.3071 1.8671 0.0013,4-1|H 2.9124 -1.3291 -0.0011,6-1|H 3.6571 0.3812 7.0E-4,6-1',
  '4,4,4-trihydroxybutan-2-one|C4H8O4|23204391|3d|16|15|O -1.1203 0.6496 -1.2215|O -1.2262 0.8405 1.1118|O -2.2231 -1.0019 0.0209|O 1.4083 1.2163 -0.0349|C 0.1606 -0.8599 0.0661|C -1.1531 -0.063 0.014,0-1,1-1,2-1,4-1|C 1.4253 -0.0123 0.0181,3-2,4-1|C 2.7286 -0.7692 0.0256,6-1|H 0.1994 -1.449 0.9907,4-1|H 0.2047 -1.5562 -0.7809,4-1|H 2.7864 -1.4076 -0.8593,7-1|H 3.5647 -0.0646 0.0094,7-1|H 2.7954 -1.3742 0.9331,7-1|H -1.9558 1.1436 -1.2742,0-1|H -0.4709 0.6904 1.7035,1-1|H -1.8735 -1.8994 0.1449,2-1',
  '4,4-diamino-3-hydroxy-butyric acid|C4H10N2O3|17893142|3d|19|18|O -0.4085 1.7786 -0.1907|O 2.8178 -1.005 -0.629|O 2.2877 0.6738 0.8082|N -2.1683 -1.3125 0.8775|N -2.5102 0.0111 -1.0749|C -0.5004 0.4488 0.3344,0-1|C -1.9793 0.0066 0.2863,3-1,4-1,5-1|C 0.5158 -0.4245 -0.4091,5-1|C 1.9454 -0.1771 -0.0027,1-1,2-2,7-1|H -0.2147 0.5169 1.3925,5-1|H -2.569 0.7295 0.8625,6-1|H 0.4487 -0.2418 -1.4879,7-1|H 0.3226 -1.4837 -0.2121,7-1|H -1.7152 -2.0191 0.3014,3-1|H -1.7153 -1.3517 1.7895,3-1|H -2.4182 0.9441 -1.4746,4-1|H -3.5076 -0.1949 -1.0472,4-1|H 0.503 2.0887 -0.0552,0-1|H 3.7444 -0.8362 -0.3545,1-1',
  '4,4-diamino-3-nitro-but-3-en-2-ol|C4H9N3O3|19893998|3d|19|18|O -2.2129 -0.1947 -0.9523|O 1.6781 -1.1853 0.9587|O 1.787 -0.8739 -1.2189|N 1.2533 -0.7499 -0.1141,1-1,2-2|N 1.328 1.9075 0.2667|N -1.0068 2.1402 0.1947|C -1.1903 -0.9098 -0.2563,0-1|C 0.0154 -0.0266 -0.0724,3-1,6-1|C -1.7443 -1.4204 1.0711,6-1|C 0.0924 1.3129 0.1227,4-1,5-1,7-2|H -0.9357 -1.766 -0.8929,6-1|H -2.0761 -0.5902 1.7049,8-1|H -2.6233 -2.0514 0.8994,8-1|H -1.0026 -2.0063 1.6227,8-1|H -2.9661 -0.7985 -1.0692,0-1|H 2.1896 1.3799 0.2294,4-1|H 1.3639 2.9085 0.4143,4-1|H -1.939 1.7571 0.1022,5-1|H -0.8687 3.131 0.3472,5-1',
  '4,4-diaminobut-3-en-1-ol|C4H10N2O|20348800|3d|17|16|O -2.0877 0.7406 -0.9175|N 2.3551 -0.5041 -0.7806|N 1.4999 1.2021 0.6248|C -1.0312 -0.401 0.9209|C -2.269 -0.2966 0.0379,0-1,3-1|C 0.1978 -0.7328 0.1155,3-1|C 1.3351 -0.0083 -0.0010,1-1,2-1,5-2|H -1.1835 -1.1919 1.6642,3-1|H -0.9117 0.5353 1.4731,3-1|H -2.4546 -1.2347 -0.4959,4-1|H -3.1478 -0.0602 0.6462,4-1|H 0.1412 -1.687 -0.4093,5-1|H 2.2562 -1.3931 -1.2546,1-1|H 3.2063 0.0351 -0.8742,1-1|H 0.7718 1.6074 1.196,2-1|H 2.3721 1.6993 0.4951,2-1|H -2.8974 0.7779 -1.4546,0-1',
  '4,4-diaminobut-3-en-2-one|C4H8N2O|20497548|3d|15|14|O 1.3502 -1.2248 3.0E-4|N -2.45 0.8123 2.0E-4|N -1.3181 -1.2678 1.0E-4|C -0.06 0.7082 1.0E-4|C -1.2719 0.1082 -4.0E-4,1-1,2-1,3-2|C 1.257 2.0E-4 -5.0E-4,0-2,3-1|C 2.4927 0.8636 2.0E-4,5-1|H -0.0084 1.7944 0.0035,3-1|H 2.9141 0.8891 1.0082,6-1|H 2.2666 1.8833 -0.3229,6-1|H 3.2225 0.4455 -0.699,6-1|H -2.4386 1.8244 0.0010,1-1|H -3.3265 0.3068 0.0013,1-1|H -0.4764 -1.8277 9.0E-4,2-1|H -2.2236 -1.7205 0.0010,2-1',
  '4,4-diaminobut-3-ene-1,1,2,2-tetrol|C4H10N2O4|17910181|3d|20|19|O 1.039 -1.2416 -1.4117|O 0.2879 -1.5842 0.7548|O 2.2257 1.1945 -0.6528|O 1.3869 0.9358 1.5228|N -2.7477 1.1359 -0.5951|N -2.2315 -0.6293 0.8957|C 0.6353 -0.5876 -0.2039,0-1,1-1|C 1.8028 0.2648 0.3383,2-1,3-1,6-1|C -0.5655 0.2686 -0.5633,6-1|C -1.8328 0.2431 -0.0846,4-1,5-1,8-2|H 2.6497 -0.3887 0.5817,7-1|H -0.3522 1.0033 -1.3428,8-1|H 0.2468 -1.4588 -1.9318,0-1|H 1.0905 -1.8379 1.2402,1-1|H 3.1537 1.4132 -0.4622,2-1|H 2.1866 1.1116 2.047,3-1|H -2.4796 1.7945 -1.3156,4-1|H -3.6941 1.1254 -0.2368,4-1|H -1.5792 -1.2902 1.2963,5-1|H -3.1898 -0.5978 1.2195,5-1',
  '4,4-diaminobut-3-ene-2,2-diol|C4H10N2O2|19770517|3d|18|17|O 1.0843 -1.3798 -0.0378|O 1.7885 0.5062 -1.204|N -2.5825 0.879 0.0061|N -1.6314 -1.2884 0.0462|C 1.1387 0.0412 -0.0201,0-1,1-1|C -0.2447 0.6575 -0.0134,4-1|C 1.9137 0.5117 1.2126,4-1|C -1.4666 0.0726 0.0105,2-1,3-1,5-2|H -0.2239 1.7495 -0.0401,5-1|H 2.9314 0.1036 1.2079,6-1|H 2.0084 1.603 1.2385,6-1|H 1.4359 0.1708 2.1378,6-1|H 1.9051 -1.7243 0.3519,0-1|H 2.746 0.5265 -1.0383,1-1|H -2.4908 1.8868 -0.0169,2-1|H -3.4977 0.4477 0.0276,2-1|H -0.83 -1.9054 0.0564,3-1|H -2.5691 -1.6685 0.0675,3-1',
  '4,4-diaminobutan-1-ol|C4H12N2O|23204972|3d|19|18|O -3.3274 0.3013 -0.1226|N 1.8053 1.3649 0.2356|N 2.7441 -0.8138 0.0115|C 0.3108 -0.6061 0.162|C -0.9349 0.2092 -0.1956,3-1|C 1.6123 0.0388 -0.3398,1-1,2-1,3-1|C -2.2102 -0.4943 0.2489,0-1,4-1|H 0.3499 -0.74 1.2518,3-1|H 0.2165 -1.6096 -0.274,3-1|H -0.9062 1.2002 0.272,4-1|H -0.9749 0.3852 -1.2778,4-1|H 1.5741 0.1271 -1.4314,5-1|H -2.3052 -1.4726 -0.2329,6-1|H -2.2237 -0.6289 1.3352,6-1|H 1.0903 2.0029 -0.1097,1-1|H 2.6949 1.7427 -0.0881,1-1|H 3.607 -0.3708 -0.3009,2-1|H 2.8127 -0.885 1.0258,2-1|H -4.1246 -0.1708 0.1729,0-1',
  '4,4-diaminobutyraldehyde|C4H10N2O|22439462|3d|17|16|O -2.739 -0.7454 -0.3002|N 2.0059 1.1518 -0.4303|N 2.3929 -1.1533 -0.0033|C 0.0831 -0.3554 0.0068|C 1.5482 -0.0074 0.3286,1-1,2-1,3-1|C -0.9274 0.7457 0.3352,3-1|C -2.3637 0.3638 0.0632,0-2,5-1|H -0.0157 -0.6151 -1.0568,3-1|H -0.1962 -1.2615 0.5623,3-1|H 1.6447 0.2015 1.3997,4-1|H -0.8565 1.0208 1.393,5-1|H -0.7264 1.6411 -0.2623,5-1|H 2.9815 1.3374 -0.2012,1-1|H 1.4876 1.9808 -0.1439,1-1|H 2.3345 -1.3383 -1.0038,2-1|H 3.3661 -0.9165 0.1849,2-1|H -3.0973 1.1707 0.2341,6-1',
  '4,4-dichlorobut-1-ene|C4H6Cl2|13658375|3d|12|11|Cl 2.4828 0.695 -0.2581|Cl 0.853 -1.7015 -0.0562|C -0.2291 0.8184 -0.1318|C 0.9654 0.0211 0.3957,0-1,1-1,2-1|C -1.5396 0.318 0.4071,2-1|C -2.5324 -0.1511 -0.3567,4-2|H -0.1257 1.8704 0.1632,2-1|H -0.2379 0.8037 -1.2297,2-1|H 1.0254 0.0728 1.4872,3-1|H -1.6823 0.3542 1.484,4-1|H -3.4574 -0.4932 0.0943,5-1|H -2.4421 -0.2036 -1.4359,5-1',
  '4,4-dichlorobut-1-yne|C4H4Cl2|55071|3d|10|9|Cl 1.3942 1.4602 0.5329|Cl 1.3935 -1.4607 0.5325|C -0.2584 3.0E-4 -1.1068|C 1.1249 -1.0E-4 -0.4537,0-1,1-1,2-1|C -1.3718 2.0E-4 -0.1437,2-1|C -2.2824 0 0.6388,4-3|H -0.3508 -0.8767 -1.7597,2-1|H -0.3506 0.8776 -1.7593,2-1|H 1.8942 -2.0E-4 -1.2315,3-1|H -3.0895 -1.0E-4 1.3334,5-1',
  '4,4-dichlorobuta-1,2-diene|C4H4Cl2|55070|3d|10|9|Cl -1.8647 -1.4575 0.0337|Cl -1.8642 1.4578 0.0335|C -0.8915 0 0.333,0-1,1-1|C 0.3098 -2.0E-4 -0.556,2-1|C 1.5414 -1.0E-4 -0.1327,3-2|C 2.7693 0 0.2885,4-2|H -0.6144 0 1.3915,2-1|H 0.1453 -4.0E-4 -1.6309,3-1|H 2.9883 7.0E-4 1.3499,5-1|H 3.594 -5.0E-4 -0.4145,5-1',
  '4,4-difluorobut-1-ene|C4H6F2|14092772|3d|12|11|F 1.5864 0.7782 0.6244|F 1.0744 -1.2802 0.1154|C -0.2232 0.4368 -0.8539|C 1.1443 -0.0197 -0.3783,0-1,1-1,2-1|C -1.2345 0.4135 0.2549,2-1|C -2.3473 -0.3286 0.2375,4-2|H -0.1532 1.463 -1.2314,2-1|H -0.5482 -0.2039 -1.6816,2-1|H 1.88 -0.0018 -1.1871,3-1|H -1.0485 1.0516 1.1151,4-1|H -3.0424 -0.2958 1.0695,5-1|H -2.5839 -0.9777 -0.5982,5-1',
  '4,4-dihydroxy-2-keto-but-3-enal|C4H4O4|20589355|3d|12|11|O -2.7252 1.0237 0.0707|O -1.8872 -1.1936 0.1561|O 0.8284 -1.412 -0.0947|O 2.9612 0.4307 0.4907|C -0.415 0.6542 -0.1231|C 0.7963 -0.196 -0.1766,2-2,4-1|C -1.6495 0.1577 0.0326,0-1,1-1,4-2|C 2.0908 0.5353 -0.3558,3-2,5-1|H -0.2666 1.7259 -0.2163,4-1|H 2.1681 1.138 -1.2743,7-1|H -3.5106 0.4611 0.1879,0-1|H -1.0494 -1.681 0.1129,1-1',
  '4,4-dihydroxybut-2-enoic acid|C4H6O4|41401|3d|14|13|O -2.604 -0.0068 -1.1648|O -2.5542 -0.1998 1.1671|O 2.8657 0.8966 0.0686|O 2.169 -1.2693 -0.102|C -1.8963 0.3324 0.023,0-1,1-1|C -0.5031 -0.2215 -0.0216,4-1|C 0.5935 0.5458 0.0388,5-2|C 1.9293 -0.0774 -0.0090,2-1,3-2,6-1|H -1.8886 1.4245 0.1092,4-1|H -0.4122 -1.3023 -0.1022,5-1|H 0.5258 1.6251 0.122,6-1|H -2.2676 -0.8548 -1.5002,0-1|H -3.2204 0.4517 1.445,1-1|H 3.7767 0.5336 0.0412,2-1',
  '4,4-dihydroxybut-3-en-2-one|C4H6O3|10055340|3d|13|12|O 2.3998 0.8567 0.0072|O 1.3655 -1.2771 -0.0126|O -1.3327 -1.2325 0.0155|C -1.2503 -0.0074 -0.0062,2-2|C 0.0571 0.7111 0.0016,3-1|C -2.4864 0.8539 -0.0053,3-1|C 1.247 0.0952 -3.0E-4,0-1,1-1,4-2|H 0.0131 1.7963 0.0114,4-1|H -2.2883 1.8275 -0.4618,5-1|H -3.2669 0.3631 -0.5939,5-1|H -2.8305 0.9935 1.0225,5-1|H 3.1493 0.2379 0.0031,0-1|H 2.3157 -1.4816 -0.0129,1-1',
  '4,4-dihydroxybut-3-enoic acid|C4H6O4|5326675|3d|14|13|O -2.9056 0.6482 0.0017|O 2.8131 -0.8549 0.0872|O 1.9342 1.2156 -0.6753|O -1.7654 -1.2386 -0.5597|C -0.6334 0.596 0.5946|C 0.5899 -0.2702 0.5918,4-1|C -1.7917 -0.1285 -0.0495,0-1,3-2,4-1|C 1.759 0.0324 0.0093,1-1,2-1,5-2|H -0.4709 1.5342 0.0545,4-1|H -0.8996 0.8247 1.632,4-1|H 0.5121 -1.214 1.1293,5-1|H -3.6772 0.2083 -0.4147,0-1|H 3.5569 -0.4548 -0.3939,1-1|H 2.8467 1.218 -1.01,2-1',
  '4,4-dihydroxybutan-2-one|C4H8O3|23262217|3d|15|14|O -1.6486 -0.2274 1.1814|O -1.6233 -0.2805 -1.1723|O 0.8589 -1.2858 0.0234|C 0.0754 1.0071 -0.0276|C -1.3642 0.495 -0.0094,0-1,1-1,3-1|C 1.1343 -0.0874 -0.0014,2-2,3-1|C 2.5675 0.3788 0.0060,5-1|H 0.2432 1.594 -0.9375,3-1|H 0.2463 1.6396 0.8507,3-1|H -2.05 1.3473 -0.0356,4-1|H 2.7545 0.9736 0.9033,6-1|H 2.7637 0.9737 -0.8894,6-1|H 3.2368 -0.4859 0.0082,6-1|H -0.863 -0.7434 1.4256,0-1|H -0.8449 -0.8293 -1.3617,1-1',
  '4,4-dihydroxybutyraldehyde|C4H8O3|3019576|3d|15|14|O 1.874 -1.1278 -0.5152|O 2.3832 1.0947 -0.0021|O -2.6909 0.7248 -0.3886|C 0.1055 0.3878 0.0854|C 1.5614 -0.0211 0.3197,0-1,1-1,3-1|C -0.9015 -0.7138 0.4088,3-1|C -2.3318 -0.3446 0.0921,2-2,5-1|H -0.1224 1.2874 0.6714,3-1|H -0.0158 0.6828 -0.9658,3-1|H 1.7121 -0.2963 1.3697,4-1|H -0.6761 -1.6212 -0.1618,5-1|H -0.8538 -0.9644 1.4739,5-1|H -3.0745 -1.127 0.3258,6-1|H 2.6253 -1.59 -0.1066,0-1|H 3.2174 0.9836 0.4848,1-1',
  '4,4-dihydroxybutyramide|C4H9NO3|20522515|3d|17|16|O -2.1412 -1.2102 -0.5699|O -2.9144 0.8856 0.1187|O 2.1034 1.2324 -0.4|N 2.9539 -0.8247 0.1752|C -0.5634 0.4837 0.0755|C 0.5708 -0.5169 0.2903,4-1|C -1.9399 -0.1285 0.3288,0-1,1-1,4-1|C 1.9307 0.0785 -0.0186,2-2,3-1,5-1|H -0.4247 1.3607 0.7204,4-1|H -0.5217 0.8606 -0.9554,4-1|H 0.5727 -0.861 1.3313,5-1|H 0.4366 -1.3934 -0.3545,5-1|H -2.0079 -0.4905 1.3611,6-1|H -2.8058 -1.795 -0.1681,0-1|H -3.7038 0.6316 0.6261,1-1|H 2.7867 -1.7746 0.4912,3-1|H 3.9195 -0.5634 0.0062,3-1',
  '4,4-dihydroxybutyric acid|C4H8O4|4369541|3d|16|15|O -2.8955 0.9179 -0.0839|O -2.1819 -1.2288 0.5051|O 2.9452 -0.8226 -0.1306|O 2.1099 1.2383 0.3404|C -0.5542 0.4596 -0.031|C 0.5828 -0.5285 -0.2764,4-1|C -1.9422 -0.1081 -0.3342,0-1,1-1,4-1|C 1.9358 0.0723 0.0105,2-1,3-2,5-1|H -0.5223 0.786 1.0176,4-1|H -0.3999 1.3684 -0.6271,4-1|H 0.5718 -0.8532 -1.3226,5-1|H 0.4618 -1.4053 0.369,5-1|H -2.0029 -0.4144 -1.3847,6-1|H -3.6835 0.7097 -0.6139,0-1|H -2.8547 -1.7758 0.0655,1-1|H 3.8197 -0.4215 0.0611,2-1',
  '4,4-dihydroxybutyronitrile|C4H7NO2|20377214|3d|14|13|O -2.5359 1.0295 0.1014|O -1.9172 -1.213 0.3313|N 3.2588 0.3132 0.235|C -0.218 0.4647 0.0538|C -1.6307 0.0168 -0.3197,0-1,1-1,3-1|C 0.8483 -0.5461 -0.3703,3-1|C 2.1947 -0.0652 -0.0314,2-3,5-1|H -0.1612 0.6165 1.1405,3-1|H -0.0165 1.4459 -0.396,3-1|H -1.7109 -0.1142 -1.4049,4-1|H 0.7849 -0.7199 -1.4507,5-1|H 0.676 -1.5098 0.1222,5-1|H -3.3345 0.9436 -0.4464,0-1|H -2.6153 -1.6524 -0.1833,1-1',
  '4,4-dinitrobut-1-ene|C4H6N2O4|23423895|3d|16|15|O 0.0241 2.2204 0.5856|O 2.6243 -0.2681 0.7064|O -0.0017 1.2128 -1.3694|O 1.6284 -1.3913 -0.9015|N 0.0837 1.2145 -0.1344,0-1,2-2|N 1.6219 -0.6333 0.0774,1-1,3-2|C 0.2737 -0.1277 0.5281,4-1,5-1|C -0.8329 -1.1111 0.1519,6-1|C -2.1877 -0.6278 0.589,7-1|C -3.2337 -0.4884 -0.2331,8-2|H 0.3349 0.035 1.6102,6-1|H -0.848 -1.3091 -0.9282,7-1|H -0.6435 -2.0763 0.6394,7-1|H -2.3206 -0.3998 1.6435,8-1|H -4.1891 -0.144 0.1475,9-1|H -3.1579 -0.7115 -1.2915,9-1',
  '4,4-dinitrobut-2-enenitrile|C4H3N3O4|416204|3d|14|13|O -1.865 1.9768 -0.8442|O -1.8461 -1.9448 -0.8777|O -1.4559 1.372 1.2295|O -1.4875 -1.4081 1.2237|N -1.3768 1.2159 0.0035,0-1,2-2|N -1.3768 -1.2139 0.0049,1-1,3-2|N 4.2316 3.0E-4 0.3714|C -0.6197 8.0E-4 -0.4672,4-1,5-1|C 0.7637 8.0E-4 0.1051,7-1|C 1.8655 1.0E-4 -0.659,8-2|C 3.1669 2.0E-4 -0.09,6-3,9-1|H -0.638 0.0048 -1.5627,7-1|H 0.8733 -8.0E-4 1.1888,8-1|H 1.7862 5.0E-4 -1.7412,9-1',
  '4,4-dinitrobutyronitrile|C4H5N3O4|23423913|3d|16|15|O 0.2322 2.0581 0.8967|O 2.2805 -0.8597 1.3872|O 1.1485 1.6093 -1.0519|O 2.1595 -1.3192 -0.7603|N 0.5951 1.2788 0.0052,0-1,2-2|N 1.7074 -0.8434 0.2894,1-1,3-2|N -3.3998 -0.5105 0.9987|C 0.3485 -0.1973 0.2033,4-1,5-1|C -0.4868 -0.7688 -0.9441,7-1|C -1.8639 -0.1123 -1.0982,8-1|C -2.7212 -0.3352 0.074,6-3,9-1|H -0.1293 -0.3334 1.1793,7-1|H -0.6163 -1.8488 -0.79,8-1|H 0.0347 -0.6579 -1.9044,8-1|H -2.3555 -0.54 -1.9803,9-1|H -1.7655 0.9612 -1.2919,9-1',
  '4-(hydroxyamino)-4-keto-but-2-enoic acid|C4H5NO4|352053|3d|14|13|O -1.6488 -1.4101 -4.0E-4|O -3.7201 0.3307 -0.0017|O 3.2603 -0.8745 -6.0E-4|O 2.6373 1.3203 -6.0E-4|N -2.3918 0.7788 9.0E-4,1-1|C -0.0602 0.3701 3.0E-4|C -1.4341 -0.2025 0.0013,0-2,4-1,5-1|C 1.0001 -0.4465 8.0E-4,5-2|C 2.3572 0.1337 -1.0E-4,2-1,3-2,7-1|H 0.0452 1.4502 -2.0E-4,5-1|H 0.9048 -1.5268 0.0017,7-1|H -2.2409 1.7802 -0.0528,4-1|H -4.1228 0.9848 -0.5974,1-1|H 4.183 -0.5412 -0.0013,2-1',
  '4-(hydroxyamino)-4-keto-butyramide|C4H8N2O3|18381240|3d|17|16|O -2.0206 -1.1637 -0.8689|O 2.7011 -0.5825 0.9911|O -3.4742 0.8724 0.1497|N -2.1425 0.6667 0.534,2-1|N 3.2386 0.8009 -0.7645|C -0.0718 -0.5305 0.4235|C 0.9201 0.2459 -0.4365,5-1|C -1.5087 -0.4015 -0.0534,0-2,3-1,5-1|C 2.358 0.0923 0.025,1-2,4-1,6-1|H 0.1807 -1.5983 0.4215,5-1|H -0.0017 -0.2047 1.469,5-1|H 0.6663 1.3129 -0.4262,6-1|H 0.8525 -0.093 -1.4776,6-1|H -1.7866 1.2413 1.2894,3-1|H 2.9317 1.3532 -1.5589,4-1|H 4.2348 0.7914 -0.5729,4-1|H -3.3508 1.5381 -0.5481,2-1',
  '4-(hydroxyamino)-4-keto-butyric acid|C4H7NO4|252439|3d|16|15|O -3.1921 0.8197 0.7538|O 1.9762 -1.147 0.8947|O -2.7276 -0.5955 -0.9596|O 3.4833 0.8455 -0.1539|N 2.1532 0.6507 -0.5474,3-1|C 0.0669 -0.547 -0.4309|C -0.9081 0.2687 0.4139,5-1|C 1.4942 -0.3903 0.0544,1-2,4-1,5-1|C -2.3461 0.0953 -0.0251,0-1,2-2,6-1|H 0.0014 -0.2489 -1.4845,5-1|H -0.1891 -1.6128 -0.3936,5-1|H -0.8314 -0.0381 1.4634,6-1|H -0.6561 1.3331 0.3468,6-1|H 1.7405 1.3581 -1.1445,4-1|H -4.1264 0.7149 0.4737,0-1|H 3.9442 0.3592 -0.8584,3-1',
  '4-(hydroxyamino)but-1-en-1-one|C4H7NO2|18423978|3d|14|13|O 3.0243 0.6292 0.1825|O -3.3311 -0.3051 0.3398|N 2.402 -0.6803 0.2161,0-1|C 1.1502 -0.533 -0.5179,2-1|C 0.1665 0.3214 0.2799,3-1|C -1.1271 0.4936 -0.4604,4-1|C -2.2847 0.0741 -0.0399,1-2,5-2|H 0.7246 -1.5304 -0.6801,3-1|H 1.3349 -0.0997 -1.5091,3-1|H 0.5798 1.3203 0.4656,4-1|H -0.0153 -0.1349 1.2616,4-1|H 3.0635 -1.2204 -0.3402,2-1|H -1.089 1.029 -1.4049,5-1|H 3.2291 0.7334 1.1272,0-1',
  '4-(hydroxyamino)butan-1-ol|C4H11NO2|10441658|3d|18|17|O 3.5355 0.0179 0.2096|O -2.8599 0.9357 0.3234|N -2.6093 -0.3398 -0.3197,1-1|C -0.1935 0.0752 -0.3307|C 1.1602 -0.3902 0.2033,3-1|C -1.328 -0.7946 0.2079,2-1,3-1|C 2.295 0.4959 -0.2937,0-1,4-1|H -0.3449 1.1233 -0.0447,3-1|H -0.1851 0.0393 -1.4275,3-1|H 1.3508 -1.4282 -0.0962,4-1|H 1.1546 -0.3905 1.3005,4-1|H -1.3381 -0.7866 1.3046,5-1|H -1.1722 -1.8331 -0.1053,5-1|H 2.3481 0.4845 -1.3868,6-1|H 2.1646 1.5326 0.033,6-1|H -3.3614 -0.9035 0.0745,2-1|H 3.4879 0.046 1.1804,0-1|H -3.0773 1.4697 -0.4594,1-1',
  '4-(hydroxyamino)butyraldehyde|C4H9NO2|21927801|3d|16|15|O 2.599 -0.9754 -0.5163|O -2.6448 -0.9947 0.2961|N 2.439 0.0503 0.4963,0-1|C 0.0091 0.0692 0.1721|C 1.3121 0.8613 0.0489,2-1,3-1|C -1.2022 0.867 -0.3052,3-1|C -2.512 0.1222 -0.1919,1-2,5-1|H 0.065 -0.8593 -0.4102,3-1|H -0.1431 -0.2307 1.2173,3-1|H 1.2542 1.7572 0.6772,4-1|H 1.4648 1.1992 -0.9831,4-1|H -1.3012 1.7903 0.2761,5-1|H -1.0768 1.1432 -1.358,5-1|H 3.3056 0.5732 0.377,2-1|H -3.3898 0.6683 -0.5791,6-1|H 2.6373 -1.7605 0.0556,0-1',
  '4-(hydroxyamino)butyric acid|C4H9NO3|10103155|3d|17|16|O 3.0694 -0.7794 0.6994|O -3.1949 0.5079 0.3553|O -2.0199 -1.3011 -0.3557|N 2.8876 0.093 -0.4447,0-1|C 0.4497 -0.0151 -0.21|C 1.692 0.8747 -0.1492,3-1,4-1|C -0.8328 0.7527 0.0953,4-1|C -2.0512 -0.1327 0.0097,1-1,2-2,6-1|H 0.5388 -0.8463 0.5014,4-1|H 0.3753 -0.4684 -1.2075,4-1|H 1.6043 1.6739 -0.8936,5-1|H 1.7771 1.3554 0.8329,5-1|H -0.9579 1.5721 -0.6207,6-1|H -0.7824 1.1679 1.1078,6-1|H 3.7125 0.6863 -0.3655,3-1|H 3.183 -1.6274 0.2376,0-1|H -3.9788 -0.0773 0.283,1-1',
  '4-amino-1,3-dihydroxy-butan-2-one|C4H9NO3|23222558|3d|17|16|O -1.3425 -1.4901 -0.175|O 1.2205 -1.3411 0.408|O 2.9069 0.7063 0.0853|N -2.8741 0.903 0.0594|C -0.7482 -0.2241 -0.4277,0-1|C -1.459 0.832 0.4147,3-1,4-1|C 0.7284 -0.3122 -0.0561,1-2,4-1|C 1.5679 0.9262 -0.3087,2-1,6-1|H -0.8255 -0.0181 -1.5003,4-1|H -1.0164 1.8216 0.2678,5-1|H -1.3815 0.5881 1.4804,5-1|H 1.5444 1.1592 -1.3767,7-1|H 1.1814 1.7647 0.2734,7-1|H -2.9678 1.1618 -0.9219,3-1|H -3.3197 1.6467 0.5952,3-1|H -1.3253 -1.6464 0.7847,0-1|H 3.4058 1.5133 -0.128,2-1',
  '4-amino-2,2-dihydroxy-butyric acid|C4H9NO4|17922680|3d|18|17|O 0.463 -1.3026 -1.2442|O 1.1865 -1.473 0.9682|O 1.1506 1.3103 1.152|O 1.5783 1.1992 -1.0789|N -3.187 0.4444 0.1247|C -0.9655 -0.5198 0.5246|C 0.482 -0.6788 0.0267,0-1,1-1,5-1|C -1.8364 0.3235 -0.4146,4-1,5-1|C 1.1285 0.6968 -0.0584,2-1,3-2,6-1|H -0.9769 -0.0938 1.5368,5-1|H -1.4118 -1.5199 0.6187,5-1|H -1.8873 -0.1351 -1.4077,7-1|H -1.4221 1.3297 -0.531,7-1|H 1.3438 -1.1927 -1.6406,0-1|H 2.1356 -1.3881 0.7749,1-1|H -3.6063 -0.4807 0.2106,4-1|H -3.7684 0.9614 -0.5337,4-1|H 1.566 2.1976 1.1048,2-1',
  '4-amino-2,3-dihydroxy-butyric acid|C4H9NO4|14844430|3d|18|17|O 0.3858 0.2752 1.7998|O -0.0499 -1.6735 -0.2085|O -1.8213 1.428 -0.5986|O -2.4899 -0.6159 0.1269|N 2.6965 0.2175 -1.0993|C 0.7939 0.4944 0.4477,0-1|C -0.1569 -0.2815 -0.4751,1-1,5-1|C 2.2449 0.0271 0.2772,4-1,5-1|C -1.6032 0.1288 -0.27,2-1,3-2,6-1|H 0.7267 1.5721 0.2552,5-1|H 0.0803 -0.1316 -1.5334,6-1|H 2.8906 0.5932 0.9589,7-1|H 2.3537 -1.025 0.5635,7-1|H -0.4648 0.7268 1.9316,0-1|H 3.6817 -0.0339 -1.1682,4-1|H 2.6351 1.2046 -1.3457,4-1|H -0.1957 -1.8068 0.7439,1-1|H -2.7596 1.6847 -0.472,2-1',
  '4-amino-2,4-diketo-butyric acid|C4H5NO4|439716|3d|14|13|O -0.3763 -1.4522 0.34|O 2.3586 -0.7646 -0.8714|O -2.7924 -0.7263 0.213|O -2.1539 1.4104 -0.3258|N 2.8009 0.6933 0.8487|C 0.6019 0.7226 -0.1486|C -0.5127 -0.2672 0.0749,0-2,5-1|C 1.9907 0.1251 -0.1084,1-2,4-1,5-1|C -1.9167 0.2589 -0.0224,2-1,3-2,6-1|H 0.5036 1.5142 0.602,5-1|H 0.4767 1.1732 -1.1396,5-1|H 3.7589 0.3816 0.9689,4-1|H 2.485 1.4319 1.4689,4-1|H -3.7224 -0.4241 0.1341,2-1',
  '4-amino-2-(hydroxyamino)-4-keto-butyric acid|C4H8N2O4|19958316|3d|18|17|O 0.5794 -1.904 -0.5777|O 2.6027 1.1452 -0.8006|O 1.7295 -1.114 1.2089|O -1.9267 -0.5339 -1.0779|N 1.5296 1.4234 0.1317,1-1|N -3.1929 0.4649 0.5624|C 0.4823 0.4511 -0.1911,4-1|C -0.7959 0.8089 0.5702,6-1|C 1.0011 -0.9088 0.2462,0-1,2-2,6-1|C -2.0091 0.1673 -0.0721,3-2,5-1,7-1|H 0.3222 0.4534 -1.2765,6-1|H -0.744 0.4918 1.6189,7-1|H -0.9662 1.8932 0.552,7-1|H 1.2456 2.3531 -0.1747,4-1|H -3.2311 1.0529 1.3888,5-1|H -4.0753 0.0985 0.2212,5-1|H 0.9228 -2.7795 -0.2986,0-1|H 3.3491 1.1042 -0.1791,1-1',
  '4-amino-2-ammonio-4-keto-butyrate|C4H8N2O3|5247114|3d|17|16|O -1.166 1.6282 -0.4744|O -2.4583 0.1444 0.6805|O 1.184 0.244 1.3308|N -0.6919 -1.9127 0.1891|N 2.9319 0.3414 -0.1579|C -0.6755 -0.6807 -0.6634,3-1|C 0.7798 -0.3433 -0.9947,5-1|C -1.5232 0.4738 -0.1018,0-1,1-2,5-1|C 1.6192 0.1049 0.1917,2-2,4-1,6-1|H -1.1708 -0.9888 -1.5927,5-1|H 0.8117 0.4603 -1.7414,6-1|H 1.2701 -1.2151 -1.447,6-1|H -0.2636 -1.7427 1.1088,3-1|H -0.1823 -2.6888 -0.2542,3-1|H -1.6547 -2.235 0.3543,3-1|H 3.2709 0.2219 -1.1071,4-1|H 3.6087 0.6475 0.5331,4-1',
  '4-amino-2-azido-butyric acid|C4H8N4O2|20587654|3d|18|17|O -1.4493 2.194 0.8022|O -2.3667 0.8255 -0.7576|N 3.5262 0.7546 -0.2123|N -0.3966 -0.9523 -0.6112|N -0.4712 -2.0447 -0.022,3-2|N -0.5406 -3.0511 0.5103,4-2|C 1.08 0.9164 -0.1421|C -0.2292 0.2239 0.2473,3-1,6-1|C 2.3048 0.052 0.1653,2-1,6-1|C -1.4574 1.0816 0.0202,0-1,1-2,7-1|H 1.0601 1.1678 -1.2113,6-1|H 1.1633 1.869 0.3968,6-1|H -0.2163 -0.053 1.3103,7-1|H 2.2621 -0.8952 -0.3819,8-1|H 2.3415 -0.1804 1.235,8-1|H 3.5154 0.9484 -1.2129,2-1|H 4.3292 0.1491 -0.0472,2-1|H -2.2465 2.7472 0.6584,0-1',
  '4-amino-2-hydroxy-3-keto-butyric acid|C4H7NO4|191858|3d|16|15|O 0.4157 -1.8333 0.0771|O -0.789 1.2344 0.63|O 1.8567 1.3794 -0.6284|O 2.5845 -0.348 0.6523|N -3.2544 0.2753 0.1556|C 0.433 -0.5253 -0.4602,0-1|C -0.8345 0.1769 0.0013,1-2,5-1|C -2.1407 -0.5082 -0.3597,4-1,6-1|C 1.7288 0.1489 -0.0679,2-1,3-2,5-1|H 0.4235 -0.5967 -1.5542,5-1|H -2.2139 -0.589 -1.4477,7-1|H -2.169 -1.5072 0.0826,7-1|H -3.2232 1.2176 -0.2316,4-1|H -3.1691 0.3754 1.1663,4-1|H -0.0271 -2.4127 -0.5663,0-1|H 2.7029 1.8086 -0.3793,2-1',
  '4-amino-2-hydroxy-4-keto-butyric acid|C4H7NO4|106688|3d|16|15|O -0.5873 -1.8872 0.0252|O -1.6908 1.4837 0.6741|O 1.1677 0.1034 -1.328|O -1.9544 0.1408 -1.1359|N 2.8745 0.521 0.1511|C -0.6604 -0.6718 0.7548,0-1|C 0.7556 -0.1828 1.054,5-1|C 1.5847 0.158 -0.1751,2-2,4-1,6-1|C -1.4895 0.3349 -0.0202,1-1,3-2,5-1|H -1.1826 -0.8883 1.6937,5-1|H 0.7188 0.7106 1.6889,6-1|H 1.2962 -0.9654 1.6013,6-1|H -1.4898 -2.2436 -0.0418,0-1|H 3.2022 0.5566 1.1111,4-1|H 3.5441 0.7705 -0.5691,4-1|H -2.2374 2.1243 0.171,1-1',
  '4-amino-2-hydroxy-butyraldehyde|C4H9NO2|19362136|3d|16|15|O 0.726 -1.4288 0.194|O 2.7321 0.3518 0.4287|N -3.1275 0.3987 0.3112|C -0.6937 0.5122 0.0322|C 0.5549 -0.2004 -0.4873,0-1,3-1|C -1.9631 -0.3053 -0.2147,2-1,3-1|C 1.7714 0.6718 -0.2641,1-2,4-1|H -0.5881 0.6889 1.1113,3-1|H -0.7832 1.4967 -0.445,3-1|H 0.4687 -0.4003 -1.5607,4-1|H -2.097 -0.4791 -1.2879,5-1|H -1.8934 -1.2816 0.2759,5-1|H 1.7592 1.6425 -0.7896,6-1|H -3.9701 -0.1311 0.0915,2-1|H -3.2254 1.2982 -0.1578,2-1|H 1.4715 -1.8939 -0.2226,0-1',
  '4-amino-2-hydroxy-butyramide|C4H10N2O2|20549097|3d|18|17|O -0.4492 1.8755 -0.0256|O -1.9341 -0.0434 1.1206|N 3.0398 -0.5776 0.3331|N -1.4985 -1.5657 -0.5446|C 0.9773 0.099 -0.8108|C -0.4594 0.6196 -0.683,0-1,4-1|C 1.6886 -0.0655 0.5367,2-1,4-1|C -1.3645 -0.342 0.0736,1-2,3-1,5-1|H 0.991 -0.8532 -1.3545,4-1|H 1.5479 0.8176 -1.4146,4-1|H -0.8781 0.7681 -1.6855,5-1|H 1.7437 0.8934 1.0629,6-1|H 1.1425 -0.7668 1.1756,6-1|H 3.5184 -0.634 1.2311,2-1|H 3.5738 0.0794 -0.2343,2-1|H -1.3511 2.2366 -0.0697,0-1|H -1.0496 -1.7851 -1.4277,3-1|H -2.0792 -2.2921 -0.1389,3-1',
  '4-amino-2-hydroxy-butyric acid|C4H9NO3|26062|3d|17|16|O 0.4721 1.8733 -0.0193|O 1.4489 -1.5396 0.5755|O 1.9257 -0.108 -1.1196|N -3.0351 -0.5567 -0.3261|C -0.9747 0.1395 0.8095|C 0.4682 0.6366 0.6778,0-1,4-1|C -1.6647 -0.1018 -0.5376,3-1,4-1|C 1.3594 -0.3434 -0.0601,1-1,2-2,5-1|H -0.9931 -0.7845 1.4011,4-1|H -1.549 0.8917 1.3664,4-1|H 0.8975 0.8131 1.6702,5-1|H -1.1288 -0.8635 -1.1126,6-1|H -1.6803 0.8176 -1.1324,6-1|H -3.4977 -0.6648 -1.2278,3-1|H -3.5591 0.1561 0.18,3-1|H 1.3774 2.227 0.0163,0-1|H 2.0178 -2.1718 0.0866,1-1',
  '4-amino-2-keto-butyric acid|C4H7NO3|21793064|3d|15|14|O 0.3421 1.5946 0.0148|O 2.6264 0.5184 -0.0156|O 1.6765 -1.5697 0.0165|N -3.3983 -0.4651 -0.0156|C -0.9494 -0.4752 0.0106|C -2.2118 0.3811 0.0038,3-1,4-1|C 0.301 0.3735 0.0021,0-2,4-1|C 1.6135 -0.3574 -0.0166,1-1,2-2,6-1|H -0.9268 -1.1064 0.9065,4-1|H -0.9288 -1.1191 -0.8765,4-1|H -2.2377 1.0276 0.8884,5-1|H -2.2219 1.0336 -0.8763,5-1|H -4.2315 0.1198 0.0329,3-1|H -3.414 -1.0541 0.8161,3-1|H 3.5014 0.0751 -0.0031,1-1',
  '4-amino-3,3-dihydroxy-butan-2-one|C4H9NO3|21388892|3d|17|16|O -0.5479 -1.56 -0.0097|O -0.5102 0.1792 -1.5478|O 1.9828 -0.8951 0.4634|N -2.5749 0.3642 0.4444|C -0.2306 -0.1891 -0.2064,0-1,1-1|C -1.1614 0.6229 0.7048,3-1,4-1|C 1.2497 0.037 0.129,2-2,4-1|C 1.7923 1.441 0.0225,6-1|H -0.9861 1.6956 0.5644,5-1|H -0.9561 0.3896 1.7561,5-1|H 1.3958 2.0545 0.8344,7-1|H 1.5255 1.8731 -0.9448,7-1|H 2.8832 1.4169 0.099,7-1|H -2.7907 0.5971 -0.524,3-1|H -3.144 0.9811 1.0223,3-1|H -1.2711 -1.6414 0.6337,0-1|H 0.1947 -0.1892 -2.107,1-1',
  '4-amino-3,4-diketo-butyric acid|C4H5NO4|19390460|3d|14|13|O -0.412 1.4046 0.7797|O 2.9028 -1.0464 -0.2414|O 2.1552 1.0987 -0.2047|O -2.4552 0.5072 -1.0122|N -2.3185 -1.2898 0.4609|C 0.5949 -0.7163 0.1848|C -0.5204 0.2891 0.2915,0-2,5-1|C 1.9376 -0.101 -0.1044,1-1,2-2,5-1|C -1.8845 -0.146 -0.1543,3-2,4-1,6-1|H 0.6489 -1.2702 1.1268,5-1|H 0.3678 -1.4024 -0.6384,5-1|H -1.7714 -1.7736 1.1657,4-1|H -3.221 -1.6937 0.2329,4-1|H 3.7799 -0.649 -0.4285,1-1',
  '4-amino-3-(N\'-aminohydrazino)butyric acid|C4H12N4O2|23527390|3d|22|21|O -2.7166 -1.1901 -0.8437|O -1.8831 -0.9871 1.257|N 1.7805 0.4206 -0.3339|N -1.4769 2.1879 0.2144|N 2.3937 -0.6609 0.3601,2-1|N 3.7537 -0.7771 -0.0364,4-1|C 0.3847 0.5135 0.116,2-1|C -0.4374 -0.537 -0.6521,6-1|C -0.0766 1.9636 -0.127,3-1,6-1|C -1.722 -0.9334 0.0456,0-1,1-2,7-1|H 0.316 0.336 1.1989,6-1|H 0.1169 -1.4753 -0.7789,7-1|H -0.6712 -0.163 -1.6568,7-1|H 0.5388 2.6545 0.4625,8-1|H 0.0615 2.2309 -1.182,8-1|H 2.2808 1.275 -0.0902,2-1|H -1.7012 3.1746 0.094,3-1|H -1.6257 1.9782 1.2007,3-1|H 2.3657 -0.4855 1.3646,4-1|H 4.1882 -1.5373 0.4849,5-1|H 4.253 0.0705 0.2293,5-1|H -3.5555 -1.4288 -0.3948,0-1',
  '4-amino-3-(hydroxyamino)-4-keto-butyric acid|C4H8N2O4|21260884|3d|18|17|O -1.0924 -2.597 0.3054|O -1.0205 1.6002 -1.2043|O 3.0674 -0.1706 -0.4955|O 1.827 0.8122 1.1324|N -1.5713 -1.3417 -0.2371,0-1|N -2.0276 1.4958 0.8572|C -0.5943 -0.3412 0.1949,4-1|C 0.7274 -0.5728 -0.5464,6-1|C -1.2124 1.0103 -0.1437,1-2,5-1,6-1|C 1.8967 0.1047 0.1372,2-1,3-2,7-1|H -0.4472 -0.4051 1.2809,6-1|H 0.6797 -0.2124 -1.5804,7-1|H 0.9805 -1.6398 -0.5712,7-1|H -2.4376 -1.2292 0.2889,4-1|H -2.1873 0.9907 1.7229,5-1|H -2.5042 2.3857 0.755,5-1|H -1.1447 -3.1478 -0.4941,0-1|H 3.8302 0.2642 -0.0579,2-1',
  '4-amino-3-hydroxy-butan-2-one|C4H9NO2|22025309|3d|16|15|O -0.5845 1.5607 0.2102|O 1.8711 0.8371 -0.4342|N -2.6249 -0.4256 -0.0363|C -0.292 0.1865 0.4234,0-1|C -1.2368 -0.6581 -0.4276,2-1,3-1|C 1.1607 -0.055 0.0301,1-2,3-1|C 1.7064 -1.4456 0.2344,5-1|H -0.4027 -0.0232 1.4924,3-1|H -1.1246 -0.4079 -1.4891,4-1|H -1.0165 -1.7242 -0.3141,4-1|H 1.3445 -2.1067 -0.5561,6-1|H 2.7993 -1.4166 0.2035,6-1|H 1.4014 -1.8234 1.2136,6-1|H -3.2425 -0.9459 -0.658,2-1|H -2.8546 0.5593 -0.1627,2-1|H -0.5436 1.734 -0.7459,0-1',
  '4-amino-3-hydroxy-butyraldehyde|C4H9NO2|21547868|3d|16|15|O 0.3975 -1.2048 0.7296|O -2.3692 -0.5737 -0.6455|N 2.7812 -0.1736 -0.505|C 0.3616 -0.0263 -0.0766,0-1|C 1.7165 0.6828 0.0116,2-1,3-1|C -0.754 0.8731 0.4566,3-1|C -2.1335 0.4226 0.0294,1-2,5-1|H 0.167 -0.3279 -1.113,3-1|H 1.6976 1.6183 -0.5576,4-1|H 1.9497 0.9206 1.0554,4-1|H -0.7475 0.9021 1.5518,5-1|H -0.6383 1.8945 0.0771,5-1|H 3.6639 0.3353 -0.4826,2-1|H 2.601 -0.3902 -1.4845,2-1|H -2.9592 1.0668 0.3782,6-1|H -0.4569 -1.6575 0.6273,0-1',
  '4-amino-3-hydroxy-butyramide|C4H10N2O2|3016674|3d|18|17|O -0.4844 1.6969 0.4089|O 1.9417 0.8602 -0.6|N -2.7247 -1.1567 -0.3452|N 2.5361 -1.1629 0.315|C -0.8275 0.4473 -0.1973,0-1|C 0.1966 -0.5931 0.2668,4-1|C -2.2643 0.1066 0.2156,2-1,4-1|C 1.6266 -0.1982 -0.0639,1-2,3-1,5-1|H -0.7736 0.5805 -1.2847,4-1|H 0.1414 -0.7092 1.3567,5-1|H -0.0057 -1.5667 -0.1935,5-1|H -2.3373 0.0662 1.309,6-1|H -2.934 0.9149 -0.1014,6-1|H -2.6894 -1.1126 -1.3628,2-1|H -3.7029 -1.3007 -0.0982,2-1|H 0.3273 2.0221 -0.0153,0-1|H 3.5301 -1.0333 0.1578,3-1|H 2.2537 -2.0303 0.7602,3-1',
  '4-amino-3-hydroxy-butyric acid|C4H9NO3|2149|3d|17|16|O -0.9167 1.8744 -0.0558|O 2.3089 -1.0286 -0.2376|O 1.4792 0.6507 1.0417|N -1.9009 -1.6973 0.1844|C -1.0293 0.5321 -0.5303,0-1|C 0.3368 0.0399 -1.0257,4-1|C -1.6777 -0.3114 0.5738,3-1,4-1|C 1.3997 -0.0599 0.0495,1-1,2-2,5-1|H -1.712 0.5627 -1.3889,4-1|H 0.7283 0.7265 -1.7855,5-1|H 0.2171 -0.9458 -1.49,5-1|H -2.6363 0.1427 0.8533,6-1|H -1.0651 -0.2844 1.482,6-1|H -2.5046 -1.7293 -0.636,3-1|H -2.4013 -2.1821 0.928,3-1|H -0.5505 2.4118 -0.7787,0-1|H 3.01 -1.0856 0.4462,1-1',
  '4-amino-3-hydroxy-butyronitrile|C4H8N2O|351975|3d|15|14|O 0.3645 1.8623 0.4355|N 1.9061 -1.4685 -0.0998|N -2.3757 -0.6907 0.5726|C 0.7372 0.7091 -0.3217,0-1|C 1.4216 -0.2951 0.614,1-1,3-1|C -0.504 0.1861 -1.0564,3-1|C -1.5496 -0.3033 -0.1442,2-3,5-1|H 1.466 1.0486 -1.0686,3-1|H 0.7496 -0.6013 1.4235,4-1|H 2.2683 0.195 1.1092,4-1|H -0.9313 0.9961 -1.6605,5-1|H -0.2234 -0.6113 -1.7533,5-1|H 2.4876 -1.1781 -0.8848,1-1|H 1.122 -1.9793 -0.5024,1-1|H -7.0E-4 2.5166 -0.1842,0-1',
  '4-amino-3-keto-butyramide|C4H8N2O2|23499813|3d|16|15|O -0.7268 1.0865 -0.5642|O 2.0382 1.0434 0.6002|N -3.2085 0.1343 -0.1552|N 2.5836 -0.7502 -0.729|C 0.4552 -0.7621 0.4189|C -0.7913 -0.0035 0.0029,0-2,4-1|C -2.1063 -0.6966 0.3068,2-1,5-1|C 1.7558 -0.0518 0.1196,1-2,3-1,4-1|H 0.4149 -0.9262 1.5014,4-1|H 0.4312 -1.7401 -0.0738,4-1|H -2.1837 -0.8611 1.3854,6-1|H -2.1254 -1.6578 -0.2146,6-1|H -3.221 1.0087 0.369,2-1|H -4.0912 -0.331 0.0528,2-1|H 2.3356 -1.6544 -1.1173,3-1|H 3.4859 -0.3737 -1.0005,3-1',
  '4-amino-3-keto-butyric acid|C4H7NO3|3015665|3d|15|14|O 0.7756 -1.0345 0.7152|O -2.8271 0.6212 0.3571|O -1.7501 -1.1028 -0.6574|N 3.183 -0.1554 -0.1188|C -0.4951 0.8612 0.0127|C 0.7863 0.0699 0.1711,0-2,4-1|C 2.0516 0.7339 -0.3371,3-1,5-1|C -1.7242 0.0065 -0.1427,1-1,2-2,4-1|H -0.4253 1.4961 -0.8761,4-1|H -0.5926 1.4954 0.9,4-1|H 1.9417 0.9472 -1.4043,6-1|H 2.2012 1.6677 0.2122,6-1|H 4.0327 0.2899 -0.4633,3-1|H 3.0645 -1.0025 -0.6736,3-1|H -3.6314 0.0688 0.2551,1-1',
  '4-amino-4-imino-but-2-enoic acid|C4H6N2O2|25398|3d|14|13|O 2.7708 0.9899 4.0E-4|O 2.2743 -1.2366 2.0E-4|N -2.2949 1.3013 1.0E-4|N -2.8281 -0.9564 3.0E-4|C -0.4723 -0.4439 -4.0E-4|C -1.9135 -0.0205 0,2-1,3-2,4-1|C 0.5374 0.4342 -6.0E-4,4-2|C 1.9263 -0.068 -1.0E-4,0-1,1-2,6-1|H -0.2868 -1.5141 -2.0E-4,4-1|H 0.3901 1.5072 -7.0E-4,6-1|H -3.2778 1.5525 -1.0E-4,2-1|H -1.632 2.0679 -9.0E-4,2-1|H -2.403 -1.8891 1.0E-4,3-1|H 3.7109 0.7096 9.0E-4,0-1',
  '4-amino-4-imino-butyramide|C4H9N3O|21880771|3d|17|16|O 2.22 1.1479 -0.3394|N -2.5183 -0.5607 -1.0691|N 2.8446 -0.975 0.2851|N -2.497 0.2088 1.1625|C -0.5289 0.5971 -0.1783|C 0.4943 -0.4865 0.1404,4-1|C -1.9349 0.0624 0.0022,1-1,3-2,4-1|C 1.9202 0.0060 -0.0034,0-2,2-1,5-1|H -0.3808 1.471 0.467,4-1|H -0.4084 0.9418 -1.2124,4-1|H 0.3556 -1.3456 -0.5273,5-1|H 0.3553 -0.8458 1.1674,5-1|H -2.0374 -0.6641 -1.9564,1-1|H -3.4547 -0.9449 -1.0036,1-1|H 2.5723 -1.9132 0.5609,2-1|H 3.8399 -0.7865 0.2299,2-1|H -1.8718 0.693 1.8149,3-1',
  '4-amino-4-imino-butyric acid|C4H8N2O2|20381628|3d|16|15|O 2.8439 0.9292 -0.3284|O 2.199 -1.1032 0.4578|N -2.4897 0.6682 1.0367|N -2.5322 -0.3315 -1.1007|C -0.515 -0.5626 0.2081|C 0.5072 0.453 -0.2863,4-1|C -1.9293 -0.0495 0.0133,2-1,3-2,4-1|C 1.9161 -0.0037 -4.0E-4,0-1,1-2,5-1|H -0.362 -0.7703 1.2744,4-1|H -0.3955 -1.5168 -0.3189,4-1|H 0.4016 0.6004 -1.3667,5-1|H 0.3496 1.4156 0.2133,5-1|H -1.9831 0.8663 1.893,2-1|H -3.4344 1.0302 0.9645,2-1|H -1.9233 -0.8781 -1.7182,3-1|H 3.7564 0.6175 -0.1481,0-1',
  '4-amino-4-keto-but-2-enoic acid|C4H5NO3|11187|3d|13|12|O 2.7513 0.9742 7.0E-4|O -2.187 1.2557 5.0E-4|O 2.2421 -1.2498 4.0E-4|N -2.8239 -0.9552 6.0E-4|C -0.5006 -0.4399 -7.0E-4|C 0.5161 0.4302 -0.0013,4-2|C -1.8994 0.0639 -3.0E-4,1-2,3-1,4-1|C 1.9013 -0.079 -1.0E-4,0-1,2-2,5-1|H -0.3407 -1.513 1.0E-4,4-1|H 0.365 1.5042 -0.0019,5-1|H -2.5646 -1.9368 6.0E-4,3-1|H -3.8181 -0.7525 0.0014,3-1|H 3.6899 0.6889 0.0017,0-1',
  '4-amino-4-keto-but-2-ynoic acid|C4H3NO3|23312563|3d|11|10|O -2.6214 1.0936 0.4167|O 2.6173 1.0669 -0.38|O -2.6513 -1.0479 -0.3797|N 2.6593 -1.1022 0.4067|C 2.0411 0.0491 -0.0164,1-2,3-1|C -2.0414 -0.0538 -0.0157,0-1,2-2|C 0.5985 0.0117 -0.0157,4-1|C -0.6021 -0.0174 -0.0158,5-1,6-3|H 2.1387 -1.9232 0.6996,3-1|H 3.6712 -1.1694 0.4402,3-1|H -3.6007 1.0363 0.4048,0-1',
  '4-amino-4-keto-butyric acid|C4H7NO3|12522|3d|15|14|O -2.8693 -0.9139 0.0513|O 2.106 -1.2777 -0.0181|O -2.2206 1.2599 -0.0173|N 2.9584 0.8583 0.0363|C 0.5576 0.5652 -0.0121|C -0.5337 -0.5019 -0.0436,4-1|C 1.9359 -0.0611 0.0076,1-2,3-1,4-1|C -1.9342 0.0712 -0.0042,0-1,2-2,5-1|H 0.4479 1.1952 0.8785,4-1|H 0.4786 1.2155 -0.891,4-1|H -0.4415 -1.102 -0.9563,5-1|H -0.4229 -1.1673 0.821,5-1|H 3.9284 0.5612 0.0461,3-1|H 2.7866 1.8586 0.0514,3-1|H -3.7805 -0.5513 0.078,0-1',
  '4-aminobut-1-en-1-one|C4H7NO|18795007|3d|13|12|O -2.8026 -0.5614 0.0023|N 2.9408 -0.4137 0.1326|C 0.6162 0.2498 0.5343|C 1.7013 0.0040 -0.5129,1-1,2-1|C -0.6671 0.6891 -0.1069,2-1|C -1.7886 0.0322 -0.0494,0-2,4-2|H 0.9397 1.0312 1.2332,2-1|H 0.4518 -0.6597 1.1265,2-1|H 1.3826 -0.7714 -1.2191,3-1|H 1.8904 0.9175 -1.0878,3-1|H -0.6559 1.6372 -0.6371,4-1|H 3.6387 -0.6232 -0.5799,1-1|H 2.7859 -1.2815 0.6444,1-1',
  '4-aminobut-1-yn-1-ol|C4H7NO|17793261|3d|13|12|O -3.0866 0.3328 0.0043|N 3.0792 0.1459 0.0116|C 1.6751 0.5392 -0.0114,1-1|C 0.7774 -0.6956 -0.0037,2-1|C -0.6423 -0.3151 -0.0014,3-1|C -1.8028 -0.0072 7.0E-4,0-1,4-3|H 1.4817 1.1472 -0.9029,2-1|H 1.4662 1.1671 0.8625,2-1|H 0.9896 -1.3087 0.8807,3-1|H 0.9852 -1.318 -0.8827,3-1|H 3.6642 0.9784 -0.0462,1-1|H 3.2931 -0.4114 -0.8146,1-1|H -3.1933 1.261 -0.2644,0-1',
  '4-aminobut-1-ynylamine|C4H8N2|18966527|3d|14|13|N -3.096 -0.1565 -0.0061|N 3.176 -0.3414 -0.0022|C -1.69 -0.5428 0.0060,0-1|C -0.7984 0.6967 0.0019,2-1|C 0.6233 0.3231 8.0E-4,3-1|C 1.7851 0.0209 -4.0E-4,1-1,4-3|H -1.4887 -1.1559 0.8924,2-1|H -1.4825 -1.1637 -0.8731,2-1|H -1.01 1.316 0.8821,3-1|H -1.013 1.3107 -0.8814,3-1|H -3.308 0.3938 0.8252,0-1|H -3.6764 -0.9923 0.049,0-1|H 3.5379 -1.0685 -0.61,1-1|H 3.8479 0.1155 0.6053,1-1',
  '4-aminobut-2-enoic acid|C4H7NO2|2766|3d|14|13|O 2.5444 0.8936 -0.2293|O 1.8385 -1.2549 0.0186|N -3.1434 -0.1749 -0.5772|C -2.2296 0.3393 0.4381,2-1|C -0.8556 -0.2454 0.292,3-1|C 0.2423 0.4988 0.0964,4-2|C 1.6034 -0.0565 -0.0386,0-1,1-2,5-1|H -2.2102 1.4336 0.3853,3-1|H -2.6154 0.0705 1.4276,3-1|H -0.7707 -1.327 0.3653,4-1|H 0.1584 1.58 0.0294,5-1|H -2.873 0.1864 -1.4916,2-1|H -4.0793 0.1885 -0.4004,2-1|H 3.4429 0.5097 -0.317,0-1',
  '4-aminobut-2-enylamine|C4H10N2|148401|3d|16|15|N -2.9272 -0.39 -0.0646|N 2.9367 0.3711 0.0452|C -1.8605 0.6051 -0.0233,0-1|C 1.8522 -0.605 0.0295,1-1|C -0.5536 -0.0040 0.3861,2-1|C 0.5524 0.0228 -0.3729,3-1,4-2|H -1.788 1.0863 -1.0046,2-1|H -2.1308 1.3855 0.6961,2-1|H 1.7819 -1.083 1.013,3-1|H 2.0958 -1.3898 -0.695,3-1|H -0.5186 -0.4867 1.3602,4-1|H 0.5173 0.5028 -1.3482,5-1|H -3.0272 -0.8336 0.8473,0-1|H -2.6899 -1.1275 -0.7267,0-1|H 3.8139 -0.1057 0.2514,1-1|H 2.7911 1.0285 0.811,1-1',
  '4-aminobut-2-yn-1-ol|C4H7NO|12707110|3d|13|12|O -2.5667 -0.8699 0.1387|N 2.6047 -0.8684 -0.1361|C 2.0499 0.4467 0.1585,1-1|C -2.0671 0.4259 -0.16,0-1|C 0.5884 0.4352 0.0454,2-1|C -0.6092 0.4305 -0.0465,3-1,4-3|H 2.4695 1.1756 -0.5427,2-1|H 2.3496 0.7515 1.1667,2-1|H -2.3922 0.7023 -1.1675,3-1|H -2.5136 1.1314 0.5467,3-1|H 2.2965 -1.537 0.5693,1-1|H 3.6205 -0.8298 -0.0605,1-1|H -2.2364 -1.4782 -0.5447,0-1',
  '4-aminobut-2-ynenitrile|C4H4N2|16005117|3d|10|9|N -2.803 0.7275 0|N 3.0582 0.2241 5.0E-4|C -2.0842 -0.5404 3.0E-4,0-1|C -0.6348 -0.3205 0,2-1|C 0.5532 -0.1455 -5.0E-4,3-3|C 1.9105 0.0547 -3.0E-4,1-3,4-1|H -2.3783 -1.1261 0.8776,2-1|H -2.3716 -1.113 -0.8876,2-1|H -2.6178 1.2274 0.8692,0-1|H -3.8059 0.5456 -0.0103,0-1',
  '4-aminobut-2-ynoic acid|C4H5NO2|193168|3d|12|11|O -2.2655 1.1398 -0.2263|O -2.2574 -1.1371 -0.0347|N 3.1085 -0.1632 -0.7026|C 2.3907 0.1463 0.5274,2-1|C 0.9415 0.0702 0.3207,3-1|C -0.2468 0.0094 0.1565,4-3|C -1.671 -0.0653 -0.041,0-1,1-2,5-1|H 2.6982 -0.5503 1.3144,3-1|H 2.665 1.1541 0.8561,3-1|H 2.9361 -1.1331 -0.966,2-1|H 4.1114 -0.0929 -0.5337,2-1|H -3.234 1.0544 -0.3574,0-1',
  '4-aminobut-2-ynylamine|C4H8N2|124159|3d|14|13|N 2.5966 0.8964 0.0739|N -2.5967 0.8964 -0.0739|C 2.0647 -0.4508 -0.0856,0-1|C -2.0647 -0.4508 0.0858,1-1|C 0.6002 -0.4456 -0.0248,2-1|C -0.6001 -0.4456 0.0246,3-1,4-3|H 2.474 -1.0995 0.6959,2-1|H 2.3935 -0.8519 -1.05,2-1|H -2.4022 -0.8579 1.0445,3-1|H -2.4742 -1.0932 -0.7004,3-1|H 3.614 0.8655 0.0174,0-1|H 2.3783 1.2437 1.0074,0-1|H -2.2937 1.2885 -0.9646,1-1|H -2.2267 1.5067 0.6538,1-1',
  '4-aminobut-3-en-2-one|C4H7NO|4054588|3d|13|12|O 1.2075 1.2864 4.0E-4|N -2.7103 -0.1742 5.0E-4|C 1.0355 0.0694 -7.0E-4,0-2|C -0.3235 -0.5378 -2.0E-4,2-1|C 2.2059 -0.8788 4.0E-4,2-1|C -1.415 0.235 -5.0E-4,1-1,3-2|H -0.4023 -1.6193 0.0016,3-1|H 2.7679 -0.7536 0.9296,4-1|H 1.8807 -1.9199 -0.0733,4-1|H 2.846 -0.6583 -0.8581,4-1|H -1.3471 1.3174 -0.0016,5-1|H -2.93 -1.1622 0.0020,1-1|H -3.4531 0.5134 9.0E-4,1-1',
  '4-aminobutan-1-ol|C4H11NO|25868|3d|17|16|O 3.0656 -0.2413 -0.0036|N -3.0938 0.2367 -0.0015|C -0.648 0.3989 -0.0112|C 0.6601 -0.3904 -0.0076,2-1|C -1.8565 -0.5352 0.0109,1-1,2-1|C 1.8726 0.5313 0.0129,0-1,3-1|H -0.6758 1.0624 0.8625,2-1|H -0.6847 1.0377 -0.9028,2-1|H 0.7133 -1.0425 -0.8883,3-1|H 0.6971 -1.0578 0.8625,3-1|H -1.8367 -1.1649 0.9068,4-1|H -1.8413 -1.2003 -0.8591,4-1|H 1.8813 1.1833 -0.866,5-1|H 1.8798 1.1615 0.908,5-1|H -3.1165 0.8339 -0.8276,1-1|H -3.112 0.8672 0.7994,1-1|H 3.0596 -0.8061 0.788,0-1',
  '4-aminobutan-2-ol|C4H11NO|170254|3d|17|16|O -1.2226 1.311 0.2242|N 2.7233 -0.2342 0.1868|C 0.293 -0.5604 0.1152|C -1.0511 0.0151 -0.3426,0-1,2-1|C 1.4665 0.3391 -0.2813,1-1,2-1|C -2.209 -0.8706 0.0978,3-1|H 0.4288 -1.5625 -0.3101,2-1|H 0.2861 -0.6658 1.2083,2-1|H -1.0577 0.12 -1.4334,3-1|H 1.5049 0.446 -1.3705,4-1|H 1.3524 1.3397 0.1489,4-1|H -3.1631 -0.4461 -0.233,5-1|H -2.1167 -1.88 -0.3145,5-1|H -2.2578 -0.9389 1.1901,5-1|H 2.7092 -0.309 1.2032,1-1|H 3.4891 0.3979 -0.0425,1-1|H -2.0716 1.6612 -0.0955,0-1',
  '4-aminobutan-2-one|C4H9NO|15565026|3d|15|14|O -1.2043 -1.2796 7.0E-4|N 2.738 0.2742 -0.0095|C 0.312 0.6046 0.0214|C 1.4506 -0.4096 -0.0031,1-1,2-1|C -1.0545 -0.0587 0.0025,0-2,2-1|C -2.2418 0.8691 -0.0121,4-1|H 0.3737 1.2211 0.9257,2-1|H 0.3741 1.2624 -0.8536,2-1|H 1.3941 -1.0629 0.8746,3-1|H 1.3731 -1.0482 -0.8902,3-1|H -2.2283 1.4952 0.8834,5-1|H -3.1664 0.2853 -0.0212,5-1|H -2.2087 1.4921 -0.9092,5-1|H 2.8121 0.8593 -0.8407,1-1|H 3.4862 -0.4145 -0.0774,1-1',
  '4-aminobutane-1,1,2,3-tetrol|C4H11NO4|17943290|3d|20|19|O 0.1008 1.2403 1.1377|O -0.7192 -1.4921 1.1205|O 1.8477 -0.9748 -1.1744|O 2.5932 0.876 0.035|N -2.552 0.8349 -1.1025|C 0.2456 0.4096 -0.0164,0-1|C -0.8783 -0.6452 -0.0205,1-1,5-1|C -2.2934 -0.0523 0.0231,4-1,6-1|C 1.6557 -0.1964 -0.0026,2-1,3-1,5-1|H 0.1471 1.0604 -0.8928,5-1|H -0.7764 -1.2775 -0.9108,6-1|H -3.0293 -0.8655 0.0224,7-1|H -2.4493 0.4908 0.9624,7-1|H 1.8061 -0.8157 0.8891,8-1|H 0.164 0.6687 1.922,0-1|H -1.4033 -2.1814 1.0722,1-1|H -3.5212 1.1483 -1.0715,4-1|H -2.4448 0.3209 -1.9759,4-1|H 2.5472 -1.6204 -0.977,2-1|H 3.4154 0.5226 0.4149,3-1',
  '4-aminobutane-1,1-diol|C4H11NO2|18533797|3d|18|17|O 2.7154 0.7857 0.0308|O 1.7566 -1.3352 0.2467|N -3.3539 -0.2932 -0.1019|C -0.9071 -0.2057 -0.2238|C 0.3391 0.6038 0.1449,3-1|C -2.1793 0.4955 0.2504,2-1,3-1|C 1.6293 -0.051 -0.3471,0-1,1-1,4-1|H 0.3837 0.7159 1.2362,4-1|H 0.2675 1.6188 -0.2655,4-1|H -0.9417 -0.3432 -1.312,3-1|H -0.85 -1.2044 0.2266,3-1|H -2.2582 1.4879 -0.2069,5-1|H -2.1527 0.6298 1.337,5-1|H 1.6098 -0.1509 -1.4384,6-1|H -3.4045 -0.4006 -1.1143,2-1|H -4.1951 0.2115 0.1742,2-1|H 3.4483 0.5939 -0.5785,0-1|H 2.3354 -1.8607 -0.3312,1-1',
  '4-aminobutane-1,2,3-triol|C4H11NO3|3021735|3d|19|18|O 0.5182 -1.8541 -0.2127|O -0.5626 0.5382 -1.3273|O -2.8602 0.5877 0.2142|N 2.3744 1.2865 0.4254|C 0.732 -0.5738 0.3868,0-1|C -0.4773 0.3271 0.0834,1-1,4-1|C 2.0674 -0.024 -0.1312,3-1,4-1|C -1.7919 -0.2877 0.5614,2-1,5-1|H 0.8087 -0.7288 1.4706,4-1|H -0.3552 1.3148 0.5408,5-1|H 2.8701 -0.7274 0.1208,6-1|H 2.0552 0.0357 -1.2256,6-1|H -1.9964 -1.2421 0.0671,7-1|H -1.7888 -0.4312 1.6462,7-1|H -0.1213 -2.3363 0.338,0-1|H -0.654 -0.3323 -1.7514,1-1|H 3.2982 1.5802 0.111,3-1|H 2.4236 1.2246 1.4414,3-1|H -3.6809 0.1765 0.535,2-1',
  '4-aminobutane-1,2-diol|C4H11NO2|14325610|3d|18|17|O 0.6681 -1.3662 0.2709|O 2.9829 0.1324 -0.1982|N -3.2295 0.3029 0.1084|C 0.568 -0.0425 -0.2595,0-1|C -0.7923 0.5405 0.1468,3-1|C -1.974 -0.3145 -0.3055,2-1,4-1|C 1.7768 0.7473 0.237,1-1,3-1|H 0.6162 -0.1375 -1.3508,3-1|H -0.8238 0.6304 1.2409,4-1|H -0.8818 1.5543 -0.2634,4-1|H -1.9187 -1.3191 0.126,5-1|H -1.9695 -0.4231 -1.3951,5-1|H 1.7958 0.7714 1.3318,6-1|H 1.7507 1.7731 -0.1435,6-1|H 1.5228 -1.7316 -0.0148,0-1|H -3.2933 1.2432 -0.2803,2-1|H -3.2371 0.418 1.1213,2-1|H 3.717 0.6708 0.1435,1-1',
  '4-aminobutane-1,3-diol|C4H11NO2|14325611|3d|18|17|O 0.6404 -1.401 -0.2727|O -3.1801 0.3224 -0.1233|N 3.0034 0.1702 0.1851|C 0.5574 -0.0867 0.2758,0-1|C -0.7775 0.5313 -0.1497,3-1|C 1.7318 0.7523 -0.2363,2-1,3-1|C -1.9755 -0.2885 0.3211,1-1,4-1|H 0.5961 -0.1758 1.3677,3-1|H -0.8643 1.5551 0.2343,4-1|H -0.8239 0.6113 -1.2438,4-1|H 1.7237 0.7896 -1.3313,5-1|H 1.6603 1.7783 0.1404,5-1|H -1.9499 -1.3104 -0.0697,6-1|H -2.0046 -0.3394 1.4139,6-1|H 0.6107 -1.324 -1.2418,0-1|H 3.0484 0.1471 1.2031,2-1|H 3.7674 0.7713 -0.1211,2-1|H -3.156 0.345 -1.0952,1-1',
  '4-aminobutanehydroxamic acid|C4H10N2O2|133692|3d|18|17|O 1.6721 -1.3773 0.4588|O 3.1046 0.9078 0.2917|N -3.6759 0.4234 0.5386|N 1.8218 0.8119 -0.2636,1-1|C -1.274 0.0406 0.2392|C -0.1875 -0.3981 -0.741,4-1|C -2.6556 -0.0069 -0.41,2-1,4-1|C 1.1945 -0.4013 -0.1136,0-2,3-1,5-1|H -1.0571 1.0571 0.592,4-1|H -1.2507 -0.6081 1.1243,4-1|H -0.188 0.2519 -1.6246,5-1|H -0.3875 -1.4152 -1.0995,5-1|H -2.8818 -1.0264 -0.7402,6-1|H -2.6829 0.6435 -1.2911,6-1|H -4.5838 0.4357 0.0758,2-1|H -3.491 1.3822 0.8304,2-1|H 1.4811 1.609 -0.7896,3-1|H 3.544 1.4579 -0.3786,1-1',
  '4-aminobutylamine|C4H12N2|1045|3d|18|17|N 3.1257 0.2481 0.0054|N -3.1163 -0.2239 0.0078|C 0.646 0.372 -0.0086|C -0.6714 -0.4103 -0.0119,2-1|C 1.8878 -0.5221 0.0050,0-1,2-1|C -1.8718 0.5361 0.0024,1-1,3-1|H 0.6775 1.0221 -0.8926,2-1|H 0.668 1.0315 0.8686,2-1|H -0.7095 -1.0528 -0.9004,3-1|H -0.7034 -1.0686 0.8653,3-1|H 1.873 -1.1663 0.8909,4-1|H 1.8821 -1.1798 -0.8709,4-1|H -1.8544 1.1884 -0.8771,5-1|H -1.8418 1.1783 0.8891,5-1|H 3.1397 0.8691 0.8138,0-1|H 3.1481 0.8564 -0.8125,0-1|H -3.1366 -0.8417 0.8184,1-1|H -3.1485 -0.8335 -0.8087,1-1',
  '4-aminobutyraldehyde|C4H9NO|118|3d|15|14|O -2.3388 -0.8971 0.0174|N 2.8453 -0.578 -0.0125|C 0.4284 -0.1675 -0.0099|C 1.8227 0.4616 0.0224,1-1,2-1|C -0.6815 0.8811 0.0026,2-1|C -2.0761 0.2999 -0.02,0-2,4-1|H 0.3216 -0.7923 -0.9063,2-1|H 0.3032 -0.8368 0.8513,2-1|H 1.9491 1.0611 0.9301,3-1|H 1.9598 1.1284 -0.8355,3-1|H -0.6034 1.5052 0.8996,4-1|H -0.5885 1.5345 -0.872,4-1|H 2.7267 -1.147 -0.8501,1-1|H 2.7165 -1.2113 0.7759,1-1|H -2.888 1.0467 -0.0609,5-1',
  '4-aminobutyramide|C4H10N2O|18615|3d|17|16|O 1.7117 -1.3134 0.0032|N -3.3362 -0.3404 0.0141|N 2.734 0.746 0.012|C -0.8878 -0.2424 -0.0236|C 0.3297 0.68 -0.0121,3-1|C -2.188 0.5585 0.0050,1-1,3-1|C 1.6366 -0.0882 0.0015,0-2,2-1,4-1|H -0.8589 -0.879 -0.9174,3-1|H -0.8449 -0.9146 0.8433,3-1|H 0.3192 1.3258 -0.8982,4-1|H 0.304 1.324 0.8751,4-1|H -2.2493 1.2086 -0.8743,5-1|H -2.2213 1.1965 0.895,5-1|H -4.193 0.2067 0.0848,1-1|H -3.3044 -0.93 0.8449,1-1|H 2.647 1.7573 0.0103,2-1|H 3.676 0.369 0.0217,2-1',
  '4-aminobutyramidine|C4H11N3|21507395|3d|18|17|N 3.2768 -0.0291 0.508|N -2.1959 -1.1983 0.2271|N -2.1671 1.1611 0.298|C 0.8409 -0.0352 0.2384|C -0.3086 0.0468 -0.7642,3-1|C 2.1939 0.0298 -0.4665,0-1,3-1|C -1.6401 0.0249 -0.0408,1-1,2-2,4-1|H 0.7607 -0.9661 0.8147,3-1|H 0.7568 0.7869 0.9611,3-1|H -0.2326 0.9617 -1.3631,4-1|H -0.2671 -0.801 -1.4582,4-1|H 2.2938 -0.8025 -1.1717,5-1|H 2.2779 0.9617 -1.0358,5-1|H 4.1711 -0.0373 0.0192,0-1|H 3.226 -0.9058 1.0254,0-1|H -1.7431 -2.0642 -0.0456,1-1|H -3.0817 -1.2737 0.7153,1-1|H -1.5723 1.9433 0.0064,2-1',
  '4-aminobutyric acid|C4H9NO2|119|3d|16|15|O -2.7304 0.7113 0.034|O -1.6893 -1.3065 -0.0235|N 3.3244 -0.3603 0.0278|C 0.877 -0.2175 0.0236|C -0.3425 0.6976 -0.0316,3-1|C 2.1933 0.559 -0.0314,2-1,3-1|C -1.6326 -0.0835 0.0011,0-1,1-2,4-1|H 0.8387 -0.8168 0.9431,3-1|H 0.8363 -0.9285 -0.8123,3-1|H -0.3262 1.2875 -0.9545,4-1|H -0.3327 1.378 0.8269,4-1|H 2.2528 1.1429 -0.956,5-1|H 2.2567 1.2609 0.8069,5-1|H 3.2661 -1.0248 -0.7431,2-1|H 3.2696 -0.9161 0.8806,2-1|H -3.5607 0.1889 0.043,0-1',
  '4-aminobutyronitrile|C4H8N2|122953|3d|14|13|N 2.9862 0.5216 -0.0033|N -2.9299 0.4793 0.0084|C 0.5489 0.2582 -0.011|C 1.9012 -0.4524 0.0175,0-1,2-1|C -0.6037 -0.7464 -0.0113,2-1|C -1.9027 -0.0603 -2.0E-4,1-3,4-1|H 0.4812 0.8967 -0.902,2-1|H 0.4598 0.9223 0.8592,2-1|H 1.9856 -1.0709 0.9178,3-1|H 1.9983 -1.1123 -0.8513,3-1|H -0.5365 -1.3897 -0.8963,4-1|H -0.5298 -1.398 0.8671,4-1|H 3.8787 0.0347 0.0685,0-1|H 2.9226 1.124 0.8164,0-1',
  '4-aminooxy-2,3-dihydroxy-butyraldehyde|C4H9NO4|20495763|3d|18|17|O -0.0601 -0.8337 1.3699|O 1.5069 -1.2239 -0.7711|O -2.7036 -0.2059 0.1665|O 3.1259 0.5999 0.3398|N -3.0118 1.1731 -0.1742,2-1|C -0.3151 -0.0050 0.2327,0-1|C 0.9559 0.0754 -0.6154,1-1,5-1|C -1.5132 -0.5599 -0.5311,2-1,5-1|C 2.015 0.98 -0.017,3-2,6-1|H -0.5477 0.992 0.6241,5-1|H 0.7269 0.4802 -1.6079,6-1|H -1.4747 -1.654 -0.5671,7-1|H -1.558 -0.1912 -1.5634,7-1|H 1.728 2.0416 0.0783,8-1|H 0.6791 -0.4395 1.8634,0-1|H 2.2304 -1.1599 -1.4178,1-1|H -3.0832 1.5838 0.7555,4-1|H -3.9645 1.0713 -0.5206,4-1',
  '4-aminooxy-2-keto-butyronitrile|C4H6N2O2|11320925|3d|14|13|O -2.0054 0.1187 0.518|O 0.4192 1.3225 -0.3878|N -3.3993 0.3461 0.1708,0-1|N 3.3788 -0.1446 0.3087|C -0.0085 -1.0583 -0.1155|C -1.4706 -0.7882 -0.4375,0-1,4-1|C 0.8383 0.1966 -0.1576,1-2,4-1|C 2.2475 0.0071 0.1009,3-3,6-1|H 0.0724 -1.4741 0.8958,4-1|H 0.3981 -1.7811 -0.8311,4-1|H -1.5594 -0.3571 -1.4427,5-1|H -2.0295 -1.7312 -0.4047,5-1|H -3.4112 1.3628 0.1047,2-1|H -3.852 0.1067 1.0515,2-1',
  '4-aminooxy-4-keto-butyric acid|C4H7NO4|19959880|3d|16|15|O -2.4202 -0.8185 -0.0204|O 3.3869 0.8287 -0.0548|O -1.6838 1.3776 0.0348|O 2.6158 -1.3058 0.0149|N -3.7465 -0.2226 -0.0519,0-1|C -0.1055 -0.4741 0.0513|C 1.0309 0.5457 0.0161,5-1|C -1.4758 0.1715 0.0191,0-1,2-2,5-1|C 2.3982 -0.1025 -0.0090,1-1,3-2,6-1|H -0.0318 -1.0779 0.9631,5-1|H -0.0233 -1.1421 -0.8143,5-1|H 0.9366 1.1727 -0.8781,6-1|H 0.9749 1.1918 0.8996,6-1|H 4.2769 0.4162 -0.068,1-1|H -4.1297 -0.6644 -0.8863,4-1|H -4.1782 -0.6858 0.7464,4-1',
  '4-aminooxybutan-1-ol|C4H11NO2|10996978|3d|18|17|O 2.4241 -0.487 0.0022|O -3.6267 0.3674 0.0060|N 3.6074 0.359 0.0142,0-1|C 0.0297 -0.4878 -0.0193|C -1.2321 0.368 -0.0135,3-1|C 1.2888 0.3671 -0.0065,0-1,3-1|C -2.4911 -0.4868 0.017,1-1,4-1|H 0.0415 -1.1416 -0.9003,3-1|H 0.0381 -1.1567 0.8504,3-1|H -1.2316 1.041 0.8532,4-1|H -1.2539 1.0179 -0.8972,4-1|H 1.3001 1.0027 0.8877,5-1|H 1.3151 1.0067 -0.8975,5-1|H -2.54 -1.1415 -0.8589,6-1|H -2.5253 -1.1002 0.9229,6-1|H -4.4134 -0.2038 0.0258,1-1|H 4.1033 -0.0031 -0.7989,2-1|H 4.0887 -0.0060 0.8346,2-1',
  '4-aminooxybutane-1,2,3-triol|C4H11NO4|19816646|3d|20|19|O -0.2598 -1.8577 -0.0517|O 1.0228 1.5705 0.2357|O -2.7021 -0.1842 0.1315|O 3.4012 0.1802 -0.0605|N -2.8745 0.922 -0.7956,2-1|C -0.3251 -0.4304 -0.0844,0-1|C 1.0334 0.1458 0.3408,1-1,5-1|C -1.4709 0.0237 0.8168,2-1,5-1|C 2.175 -0.37 -0.5327,3-1,6-1|H -0.5159 -0.1433 -1.1251,5-1|H 1.2395 -0.1062 1.3882,6-1|H -1.5047 -0.5807 1.7298,7-1|H -1.3832 1.0749 1.1174,7-1|H 2.2528 -1.4605 -0.4949,8-1|H 2.0469 -0.0499 -1.572,8-1|H -1.1257 -2.1948 -0.3386,0-1|H 1.8965 1.8906 0.5188,1-1|H 4.1064 -0.16 -0.6373,3-1|H -3.7895 1.2657 -0.508,4-1|H -3.0159 0.4145 -1.6677,4-1',
  '4-aminooxybutyric acid|C4H9NO3|15341864|3d|17|16|O 2.7147 0.516 -0.0208|O -3.2392 -0.8134 -0.0063|O -2.3381 1.2711 0.0157|N 3.963 -0.2302 0.0146,0-1|C 0.3128 0.2979 -0.0195|C -0.8705 -0.6714 -0.0017,4-1|C 1.6525 -0.4264 0.0153,0-1,4-1|C -2.1953 0.0565 0.0027,1-1,2-2,5-1|H 0.266 0.9356 -0.9117,4-1|H 0.2528 0.9868 0.8329,4-1|H -0.824 -1.2971 0.8964,5-1|H -0.8351 -1.3138 -0.8884,5-1|H 1.7306 -1.0978 -0.849,6-1|H 1.7245 -1.0245 0.9324,6-1|H 4.4177 0.2058 0.8153,3-1|H 4.423 0.1373 -0.8169,3-1|H -4.1027 -0.3478 -0.0021,1-1',
  '4-aminooxybutyrohydrazide|C4H11N3O2|19105394|3d|20|19|O -3.2309 -0.4744 0.0076|O 1.7844 -1.3691 -0.0016|N 2.7754 0.7326 -0.0037|N 4.0572 0.2223 0.012,2-1|N -4.4691 0.2885 0.0033,0-1|C -0.8414 -0.3144 -0.0032|C 0.3783 0.6019 0.0025,5-1|C -2.1565 0.4561 -0.0075,0-1,5-1|C 1.7026 -0.1434 -0.0094,1-2,2-1,6-1|H -0.8139 -0.981 0.8684,5-1|H -0.8086 -0.9797 -0.8758,5-1|H 0.3514 1.2571 -0.8768,6-1|H 0.3563 1.2401 0.8943,6-1|H -2.2048 1.1008 0.8789,7-1|H -2.2109 1.081 -0.9075,7-1|H 2.6594 1.7411 -0.0052,2-1|H 4.5397 0.6101 -0.7976,3-1|H 4.5214 0.614 0.8303,3-1|H -4.3772 0.8656 -0.8307,4-1|H -4.3715 0.8842 0.8234,4-1',
  '4-aminooxybutyronitrile|C4H8N2O|13983477|3d|15|14|O 2.3254 0.5924 0.0072|N 3.6112 -0.0872 -0.0232,0-1|N -3.5261 0.4507 -0.0184|C -0.0478 0.272 0.0311|C 1.3146 -0.4062 -2.0E-4,0-1,3-1|C -1.1848 -0.7453 0.0094,3-1|C -2.4924 -0.0764 -0.0060,2-3,5-1|H -0.1193 0.9081 0.9232,3-1|H -0.1306 0.9575 -0.8228,3-1|H 1.4078 -1.0166 -0.907,4-1|H 1.4296 -1.0539 0.8779,4-1|H -1.0949 -1.3858 -0.8758,5-1|H -1.117 -1.3981 0.8873,5-1|H 4.0572 0.3217 0.7965,1-1|H 4.0362 0.355 -0.8366,1-1',
  '4-aminoperoxybutyric acid|C4H9NO3|10887886|3d|17|16|O -2.1966 0.7867 0.0126|O -1.2564 -1.3227 -0.0012|O -3.4181 -0.0013 0.0283,0-1|N 3.8261 -0.3463 0.0303|C 1.3775 -0.238 -0.0394|C 0.144 0.6658 -0.0331,4-1|C 2.6823 0.5589 0.018,3-1,4-1|C -1.1588 -0.1032 -0.0156,0-1,1-2,5-1|H 1.3627 -0.8656 -0.94,4-1|H 1.3264 -0.9232 0.8172,4-1|H 0.1673 1.3058 0.8565,5-1|H 0.1528 1.301 -0.926,5-1|H 2.7564 1.2203 -0.8517,6-1|H 2.7044 1.1841 0.9172,6-1|H 3.7802 -0.9465 0.8528,3-1|H 4.6845 0.1957 0.1199,3-1|H -3.6064 0.0871 -0.9217,2-1',
  '4-ammonio-3-hydroxy-butyrate|C4H9NO3|14625150|3d|17|16|O 0.7924 1.3533 0.6435|O -2.5315 -1.0848 0.2263|O -1.9028 1.0828 -0.1183|N 2.617 -0.8903 0.5647|C 0.7865 0.4418 -0.4556,0-1|C 2.2059 -0.0979 -0.6213,3-1,4-1|C -0.2629 -0.6463 -0.2213,4-1|C -1.7045 -0.1586 -0.018,1-1,2-2,6-1|H 0.5176 1.0162 -1.3499,4-1|H 2.2921 -0.759 -1.4885,5-1|H 2.9335 0.7152 -0.7055,5-1|H -0.2563 -1.3529 -1.0596,6-1|H -0.0232 -1.2051 0.6919,6-1|H 3.6102 -1.1515 0.5047,3-1|H 2.0827 -1.7646 0.6501,3-1|H 2.4931 -0.3589 1.4368,3-1|H 1.4235 2.0631 0.4347,0-1',
  '4-ammoniobut-2-ynoate|C4H5NO2|4868170|3d|12|11|O 2.103 1.2873 0.0261|O 2.4612 -0.9594 -0.0442|N -3.1305 0.7058 -0.0575|C -2.4128 -0.5891 0.0409,2-1|C -0.9713 -0.3549 0.0252,3-1|C 0.2146 -0.1663 0.0127,4-3|C 1.7359 0.0767 -0.0032,0-1,1-2,5-1|H -2.7405 -1.061 0.9711,3-1|H -2.7383 -1.195 -0.809,3-1|H -2.9026 1.3293 0.7288,2-1|H -4.1493 0.5642 -0.0482,2-1|H -2.9003 1.2047 -0.9276,2-1',
  '4-ammoniobutyrate|C4H9NO2|6992099|3d|16|15|O 2.694 -0.7249 0.0621|O 1.6736 1.3168 -0.0113|N -3.3374 0.3499 0.0576|C -0.8936 0.2356 -0.0321|C -2.1819 -0.5771 -0.0174,2-1,3-1|C 0.3445 -0.6557 -0.057,3-1|C 1.7008 0.0554 -0.0019,0-1,1-2,5-1|H -0.8841 0.9004 -0.9051,3-1|H -0.857 0.8826 0.8537,3-1|H -2.2438 -1.2314 0.857,4-1|H -2.3039 -1.1672 -0.9303,4-1|H 0.331 -1.2664 -0.9685,5-1|H 0.3057 -1.3474 0.7942,5-1|H -3.364 0.989 -0.7482,2-1|H -3.3086 0.9247 0.9103,2-1|H -4.2264 -0.1674 0.0673,2-1',
  '4-azido-3-hydroxy-butyric acid|C4H7N3O3|13764837|3d|17|16|O 0.3903 -1.5598 0.6713|O 3.1313 1.5396 0.1919|O 3.0497 -0.7271 0.0845|N -1.8623 0.1486 0.3379|N -3.0766 0.3783 0.2045,3-2|N -4.1911 0.5934 0.091,4-2|C 0.2681 -0.7519 -0.4991,0-1|C 1.021 0.5684 -0.3031,6-1|C -1.2194 -0.5462 -0.7822,3-1,6-1|C 2.489 0.3568 0.0034,1-1,2-2,7-1|H 0.7223 -1.3089 -1.3271,6-1|H 0.9403 1.183 -1.2059,7-1|H 0.6038 1.1163 0.5498,7-1|H -1.7026 -1.5216 -0.9212,8-1|H -1.3448 0.031 -1.7063,8-1|H -0.0625 -2.4023 0.4959,0-1|H 4.0824 1.4104 0.3946,1-1',
  '4-azido-3-hydroxy-butyronitrile|C4H6N4O|11586305|3d|15|14|O 0.6898 -1.3284 0.3987|N -1.8786 -0.3901 -0.3319|N -3.0489 -0.0351 -0.11,1-2|N 4.026 -0.1526 -0.2547|N -4.1263 0.2824 0.0887,2-2|C 0.5335 -0.0486 -0.2174,0-1|C -0.8351 0.5138 0.1639,1-1,5-1|C 1.658 0.8636 0.2817,5-1|C 2.9816 0.295 -0.019,3-3,7-1|H 0.6024 -0.1966 -1.3013,5-1|H -0.9218 0.5953 1.2548,6-1|H -0.9651 1.5124 -0.2702,6-1|H 1.5802 0.9959 1.3679,7-1|H 1.5676 1.8547 -0.1768,7-1|H 0.6145 -1.21 1.3612,0-1',
  '4-azidobut-1-yne|C4H5N3|13816332|3d|12|11|N 0.8242 -0.0874 -0.3973|N 2.0151 -0.2731 -0.0917,0-2|N 3.1081 -0.4501 0.1824,1-2|C 0.129 0.9591 0.3573,0-1|C -1.2937 1.1118 -0.1652,3-1|C -2.0721 -0.1258 -0.0067,4-1|C -2.7106 -1.1345 0.1212,5-3|H 0.1148 0.7014 1.4239,3-1|H 0.6576 1.9138 0.248,3-1|H -1.2701 1.3909 -1.2254,4-1|H -1.79 1.9281 0.3717,4-1|H -3.2766 -2.0294 0.2347,6-1',
  '4-azidobuta-1,2-diene|C4H5N3|23241973|3d|12|11|N -1.1348 -0.2804 0.4845|N -2.2647 0.1158 0.1443,0-2|N -3.3024 0.4778 -0.1612,1-2|C -0.1168 -0.2836 -0.5657,0-1|C 1.1893 -0.7286 0.0072,3-1|C 2.2737 -0.0089 0.0326,4-2|C 3.3556 0.7079 0.0583,5-2|H -0.4061 -0.9761 -1.3653,3-1|H -0.0256 0.7169 -1.007,3-1|H 1.2367 -1.7391 0.4043,4-1|H 3.3629 1.7108 -0.3523,6-1|H 4.2678 0.315 0.4919,6-1',
  '4-azidobutan-1-ol|C4H9N3O|12202790|3d|17|16|O -3.6519 -1.0332 -0.1173|N 1.4411 -0.1595 0.3722|N 2.6299 -0.3989 0.0936,1-2|N 3.7197 -0.6241 -0.1569,2-2|C -0.6062 1.1557 0.1252|C -1.4623 -0.067 -0.2063,4-1|C 0.8443 0.9882 -0.3126,1-1,4-1|C -2.9145 0.1387 0.2021,0-1,5-1|H -0.6415 1.3395 1.2062,4-1|H -1.0247 2.0421 -0.3664,4-1|H -1.0754 -0.9617 0.2965,5-1|H -1.4147 -0.2828 -1.2811,5-1|H 1.4016 1.9006 -0.0688,6-1|H 0.8911 0.8464 -1.3993,6-1|H -2.9957 0.3179 1.2789,7-1|H -3.3552 0.9849 -0.3345,7-1|H -4.5721 -0.8737 0.1536,0-1',
  '4-azidobutan-2-one|C4H7N3O|49787930|3d|15|14|O 2.1328 -1.3606 0.0069|N -1.613 0.6795 0.0091|N -2.7092 0.092 0.0027,1-2|N -3.7186 -0.439 -0.0027,2-2|C 0.8269 0.6777 4.0E-4|C -0.4285 -0.1823 -0.0132,1-1,4-1|C 2.1146 -0.1308 -0.0016,0-2,4-1|C 3.3951 0.6635 -0.0016,6-1|H 0.8301 1.314 0.893,4-1|H 0.8362 1.3314 -0.8794,4-1|H -0.4337 -0.849 0.8583,5-1|H -0.4387 -0.813 -0.911,5-1|H 3.4447 1.2781 0.9005,7-1|H 3.434 1.2957 -0.8921,7-1|H 4.2514 -0.0165 -0.0143,7-1',
  '4-azidobutane-1,2,3-triol|C4H9N3O3|20247196|3d|19|18|O -0.4354 -1.5083 0.8065|O -1.6871 1.071 1.0397|O -3.9347 0.4387 -0.5167|N 2.1635 -0.4662 -0.3431|N 3.2658 0.0907 -0.1997,3-2|N 4.2814 0.5939 -0.0717,4-2|C -0.289 -0.4771 -0.1674,0-1|C -1.5524 0.3953 -0.2099,1-1,6-1|C 1.0 0.2973 0.1178,3-1,6-1|C -2.8121 -0.4354 -0.4555,2-1,7-1|H -0.1988 -0.9762 -1.141,6-1|H -1.4541 1.1666 -0.9827,7-1|H 1.0945 0.495 1.1928,8-1|H 0.9768 1.2581 -0.411,8-1|H -2.7442 -0.9847 -1.3995,9-1|H -2.9928 -1.1375 0.3647,9-1|H 0.3726 -2.049 0.7831,0-1|H -2.4967 1.608 0.9948,1-1|H -4.7181 -0.115 -0.6757,2-1',
  '4-azidobutylamine|C4H10N4|150111|3d|18|17|N -3.7175 -1.0457 0.1091|N 1.45 -0.1649 -0.37|N 2.6376 -0.4115 -0.0927,1-2|N 3.7261 -0.6437 0.1569,2-2|C -1.4571 -0.0373 0.2207|C -0.5855 1.175 -0.1304,4-1|C -2.9186 0.1338 -0.1995,0-1,4-1|C 0.865 0.9944 0.3058,1-1,5-1|H -1.0538 -0.9344 -0.2653,4-1|H -1.4079 -0.2137 1.3029,4-1|H -0.9948 2.0711 0.3509,5-1|H -0.6228 1.3438 -1.2137,5-1|H -3.3502 1.0038 0.308,6-1|H -2.9727 0.3226 -1.2771,6-1|H 1.4312 1.8991 0.0532,7-1|H 0.9125 0.8616 1.3935,7-1|H -4.6917 -0.8669 -0.1306,0-1|H -3.6969 -1.2204 1.113,0-1',
  '4-azidobutyraldehyde|C4H7N3O|11804712|3d|15|14|O 3.5046 -0.2246 -0.4908|N -1.4268 0.2108 -0.3257|N -2.6601 0.2226 -0.1604,1-2|N -3.7911 0.2396 -0.0131,2-2|C 0.7831 -0.7737 0.0291|C 1.4126 0.545 0.4726,4-1|C -0.7006 -0.854 0.3679,1-1,4-1|C 2.8783 0.6344 0.1204,0-2,5-1|H 1.3065 -1.6107 0.5071,4-1|H 0.9169 -0.8963 -1.0533,4-1|H 0.9178 1.3984 -0.0026,5-1|H 1.3262 0.6608 1.5583,5-1|H -0.8417 -0.7633 1.4518,6-1|H -1.0867 -1.8331 0.0597,6-1|H 3.3795 1.5606 0.4509,7-1',
  '4-azidobutyramide|C4H8N4O|49835691|3d|17|16|O 3.037 -0.8685 -0.4755|N -1.8111 0.1397 -0.3601|N 3.232 1.3401 0.1328|N -3.0309 0.3108 -0.1843,1-2|N -4.1491 0.4731 -0.0286,3-2|C 0.2955 -1.0001 0.1324|C 1.0717 0.3014 0.3339,5-1|C -1.1777 -0.8627 0.4984,1-1,5-1|C 2.5327 0.1662 -0.0491,0-2,2-1,6-1|H 0.7438 -1.7942 0.7419,5-1|H 0.383 -1.3186 -0.9142,5-1|H 0.6417 1.1051 -0.2751,6-1|H 1.0184 0.6093 1.385,6-1|H -1.2757 -0.5739 1.5519,7-1|H -1.6719 -1.8332 0.3686,7-1|H 2.7931 2.1842 0.4865,2-1|H 4.2216 1.3968 -0.0839,2-1',
  '4-azidobutyric acid|C4H7N3O2|11804783|3d|16|15|O -3.2357 1.3232 -0.1444|O -3.0981 -0.8657 0.4375|N 1.8419 0.1404 0.3673|N 3.0621 0.3004 0.1795,2-2|N 4.1802 0.4515 0.012,3-2|C -0.2874 -0.9836 -0.1226|C -1.0916 0.3088 -0.2883,5-1|C 1.1857 -0.8384 -0.4985,2-1,5-1|C -2.5572 0.1634 0.0575,0-1,1-2,6-1|H -0.7352 -1.771 -0.7415,5-1|H -0.3654 -1.3236 0.918,5-1|H -1.0255 0.6443 -1.3296,6-1|H -0.679 1.0902 0.3595,6-1|H 1.2704 -0.5292 -1.5474,7-1|H 1.6762 -1.8143 -0.3975,7-1|H -4.1902 1.2286 0.0611,0-1',
  '4-azidobutyronitrile|C4H6N4|3975474|3d|14|13|N 1.4873 -0.2302 0.3347|N 2.7057 -0.3066 0.0939,0-2|N -3.9472 -0.2935 0.1883|N 3.8229 -0.383 -0.123,1-2|C -0.6741 0.9033 0.1702|C 0.8041 0.948 -0.2013,0-1,4-1|C -1.3831 -0.3296 -0.3944,4-1|C -2.8157 -0.3085 -0.0684,2-3,6-1|H -0.7768 0.9151 1.2631,4-1|H -1.1601 1.8145 -0.2011,4-1|H 1.2516 1.8602 0.2117,5-1|H 0.9128 0.9849 -1.2921,5-1|H -0.9382 -1.2457 0.01,6-1|H -1.2582 -0.3634 -1.4829,6-1',
  '4-chloro-1,1,1-trifluoro-butane|C4H6ClF3|580950|3d|14|13|Cl -3.7664 0.4463 0.0065|F 1.5681 0.8084 -1.0861|F 1.5074 0.7995 1.0938|F 2.5174 -0.8131 0.0283|C 0.1518 -0.7661 -0.0292|C -1.0664 0.1573 -0.0071,4-1|C 1.4495 0.0119 -0.0027,1-1,2-1,3-1,4-1|C -2.3614 -0.6444 -0.0036,0-1,5-1|H 0.1268 -1.3944 -0.927,4-1|H 0.1212 -1.4382 0.8362,4-1|H -1.0396 0.8183 -0.8822,5-1|H -1.0265 0.7978 0.8827,5-1|H -2.4378 -1.2754 -0.8941,7-1|H -2.4291 -1.2821 0.883,7-1',
  '4-chloro-1,1,2-trifluoro-but-1-ene|C4H4ClF3|2783400|3d|12|11|Cl -2.2331 -0.8846 1.1529|F 0.2872 1.7621 0.2415|F 2.328 0.16 0.7055|F 1.3071 -1.5585 -0.4984|C -0.9623 0.1114 -1.0603|C -2.2574 0.2002 -0.2593,0-1,4-1|C 0.2441 0.5056 -0.2602,1-1,4-1|C 1.2865 -0.2962 -0.0217,2-1,3-1,6-2|H -1.0344 0.784 -1.9233,4-1|H -0.8512 -0.9019 -1.4652,4-1|H -2.4277 1.2173 0.1081,5-1|H -3.1104 -0.0863 -0.8818,5-1',
  '4-chloro-4,4-difluoro-but-1-yne|C4H3ClF2|19757503|3d|10|9|Cl 2.4118 -0.6881 0.0155|F 0.7115 0.8769 -1.0921|F 0.6871 0.8738 1.0893|C -0.292 -0.9695 -0.0149|C 0.8119 0.0765 -0.0011,0-1,1-1,2-1,3-1|C -1.6219 -0.3401 -0.0031,3-1|C -2.7084 0.1704 0.0064,5-3|H -0.2049 -1.5965 -0.9099,3-1|H -0.2042 -1.6202 0.863,3-1|H -3.6722 0.6235 0.0146,6-1',
  '4-chlorobut-1-en-3-yne|C4H3Cl|542835|3d|8|7|Cl 2.8335 -0.2198 1.0E-4|C -1.486 0.4669 1.0E-4|C -2.3641 -0.5405 0,1-2|C -0.0847 0.2399 0,1-1|C 1.1013 0.0535 -1.0E-4,0-1,3-3|H -1.8422 1.4916 3.0E-4,1-1|H -3.4297 -0.3369 1.0E-4,2-1|H -2.0484 -1.5788 -2.0E-4,2-1',
  '4-chlorobut-1-ene|C4H7Cl|13565|3d|12|11|Cl 1.7852 1.0819 -0.05|C -0.0529 -0.929 -0.3432|C 1.3629 -0.6374 0.1446,0-1,1-1|C -1.0989 -0.1613 0.4126,1-1|C -1.9963 0.6458 -0.1641,3-2|H -0.1201 -0.7241 -1.4189,1-1|H -0.2547 -1.9992 -0.2154,1-1|H 1.4767 -0.8877 1.2042,2-1|H 2.0901 -1.2231 -0.4257,2-1|H -1.132 -0.2904 1.4914,3-1|H -2.7334 1.1662 0.4376,4-1|H -2.0122 0.8021 -1.2369,4-1',
  '4-chlorobut-1-yne|C4H5Cl|40173|3d|10|9|Cl -1.8219 1.0473 -0.1691|C -0.0246 -1.0141 -0.305|C -1.2941 -0.5563 0.4018,0-1,1-1|C 1.1072 -0.1075 -0.062,1-1|C 2.0335 0.6305 0.1343,3-3|H -0.2066 -1.0954 -1.3832,1-1|H 0.2351 -2.019 0.0476,1-1|H -2.1113 -1.2589 0.2132,2-1|H -1.1426 -0.4847 1.4837,2-1|H 2.8549 1.2855 0.3085,4-1',
  '4-chlorobuta-1,2-diene|C4H5Cl|33173|3d|10|9|Cl -2.4608 -0.5717 0.0599|C -1.152 0.5152 -0.4494,0-1|C 0.0074 0.3873 0.481,1-1|C 1.2053 0.0185 0.1291,2-2|C 2.4001 -0.3493 -0.2206,3-2|H -0.8843 0.2593 -1.4792,1-1|H -1.5384 1.5383 -0.4342,1-1|H -0.1529 0.6735 1.5172,2-1|H 2.6214 -0.5963 -1.2524,4-1|H 3.1941 -0.4163 0.5138,4-1',
  '4-diazenyl-3-keto-butyramide|C4H7N3O2|20137703|3d|16|15|O -0.219 1.1293 -0.5671|O 2.5406 1.0024 0.615|N 3.0442 -0.7977 -0.7219|N -2.7067 0.279 -0.1767|N -3.8376 -0.1954 0.0424,3-2|C 0.9086 -0.7572 0.4115|C -0.3132 0.0372 -0.0082,0-2,5-1|C -1.6473 -0.6164 0.2795,3-1,6-1|C 2.2305 -0.0813 0.1254,1-2,2-1,5-1|H 0.8565 -0.9264 1.4927,5-1|H 0.8613 -1.7314 -0.087,5-1|H -1.7239 -0.7886 1.3586,7-1|H -1.69 -1.5706 -0.2567,7-1|H 2.7736 -1.6921 -1.1178,2-1|H 3.9586 -0.4452 -0.985,2-1|H -4.5785 0.4372 -0.2797,4-1',
  '4-fluorobut-1-ene|C4H7F|20234353|3d|12|11|F -1.841 -0.7056 0.0865|C -0.0355 0.7745 0.3573|C -1.2967 0.4339 -0.4189,0-1,1-1|C 0.9809 -0.3249 0.2614,1-1|C 2.1923 -0.178 -0.2863,3-2|H -0.2877 0.9098 1.4154,1-1|H 0.3726 1.724 -0.0073,1-1|H -2.0396 1.2311 -0.324,2-1|H -1.0901 0.2685 -1.4809,2-1|H 0.711 -1.2936 0.6743,3-1|H 2.8846 -1.0121 -0.3203,4-1|H 2.5134 0.768 -0.7081,4-1',
  '4-fluorobut-1-yne|C4H5F|23025173|3d|10|9|F 1.5818 0.9057 0.2028|C 0.1561 -0.9588 0.2475|C 1.366 -0.2998 -0.3899,0-1,1-1|C -1.0558 -0.1519 0.0498,1-1|C -2.0481 0.5048 -0.1102,3-3|H 0.0135 -1.9574 -0.1788,1-1|H 0.334 -1.078 1.3221,1-1|H 2.2632 -0.909 -0.2475,2-1|H 1.2214 -0.1265 -1.4608,2-1|H -2.9281 1.0874 -0.2523,4-1',
  '4-fluorobuta-1,2-diene|C4H5F|22159642|3d|10|9|F -1.4933 0.991 0|C -1.4839 -0.37 0,0-1|C -0.0962 -0.9182 0,1-1|C 0.9932 -0.2063 0,2-2|C 2.0802 0.5035 0,3-2|H -2.0248 -0.7079 0.8885,1-1|H -2.0248 -0.7078 -0.8885,1-1|H -0.0010 -2.0003 0,2-1|H 2.032 1.5862 -4.0E-4,4-1|H 3.0523 0.0244 0.0015,4-1',
  '4-hydrazino-4-keto-butyramide|C4H9N3O2|1416956|3d|18|17|O -1.6309 1.422 -0.0083|O 2.5878 -1.3369 -0.0101|N -2.4874 -0.738 0.0024|N 3.4417 0.7973 -0.0033|N -3.799 -0.3101 -0.0063,2-1|C -0.1031 -0.458 0.0143|C 1.0489 0.5416 0.0127,5-1|C -1.4722 0.2039 6.0E-4,0-2,2-1,5-1|C 2.4141 -0.1218 -0.0020,1-2,3-1,6-1|H -0.0308 -1.1111 -0.8643,5-1|H -0.0395 -1.0979 0.9031,5-1|H 0.9877 1.1828 0.9005,6-1|H 0.9765 1.1935 -0.8666,6-1|H -2.3078 -1.7371 0.0107,2-1|H 4.4106 0.4967 -0.012,3-1|H 3.2744 1.7985 0.0040,3-1|H -4.2502 -0.7234 0.8087,4-1|H -4.2432 -0.7348 -0.8192,4-1',
  '4-hydrazino-4-keto-butyric acid|C4H8N2O3|222878|3d|17|16|O 1.5745 -1.4001 0.0166|O -3.3862 -0.8189 -0.0511|O -2.6228 1.3184 0.0111|N 2.5039 0.732 -0.0123|N 3.8009 0.2623 -0.031,3-1|C 0.1007 0.4945 0.0161|C -1.0318 -0.5284 0.0417,5-1|C 1.4615 -0.1757 0.0107,0-2,3-1,5-1|C -2.4005 0.1159 -0.0018,1-1,2-2,6-1|H 0.0381 1.1509 0.8921,5-1|H 0.0216 1.1258 -0.8771,5-1|H -0.97 -1.1321 0.9544,6-1|H -0.9479 -1.1957 -0.8243,6-1|H 2.3548 1.7361 -0.0186,3-1|H 4.2754 0.6722 0.7724,4-1|H 4.2481 0.6612 -0.8553,4-1|H -4.2772 -0.4091 -0.0762,1-1',
  '4-hydrazinobutan-1-ol|C4H12N2O|11815299|3d|19|18|O 3.649 -0.3633 -7.0E-4|N -2.4708 0.4819 -0.011|N -3.6198 -0.3642 0.0194,1-1|C -0.0197 0.4977 -0.0112|C 1.239 -0.3683 -0.0139,3-1|C -1.2819 -0.3627 -0.0050,1-1,3-1|C 2.5042 0.4789 0.0224,0-1,4-1|H -0.0111 1.1501 0.8713,3-1|H -0.0166 1.1492 -0.8942,3-1|H 1.2568 -1.0109 -0.903,4-1|H 1.2331 -1.048 0.8474,4-1|H -1.2727 -1.0082 0.8831,5-1|H -1.2774 -1.0118 -0.89,5-1|H 2.5551 1.1406 -0.8479,6-1|H 2.5456 1.0959 0.9258,6-1|H -2.4738 1.0835 0.8119,1-1|H 3.6064 -0.937 0.7834,0-1|H -3.6792 -0.8244 0.9274,2-1|H -4.4555 0.2145 -0.0544,2-1',
  '4-hydrazinobutan-2-ol|C4H12N2O|20277686|3d|19|18|O 1.7008 -1.3477 -0.2466|N -2.1508 0.4961 -0.2568|N -3.2856 -0.2875 0.1102,1-1|C 0.2979 0.6105 -0.1628|C 1.5804 -0.0568 0.3443,0-1,3-1|C -0.953 -0.18 0.2289,1-1,3-1|C 2.8102 0.7654 -0.0172,4-1|H 0.3381 0.6892 -1.2573,3-1|H 0.2319 1.6295 0.2389,3-1|H 1.5294 -0.1853 1.4314,4-1|H -0.8954 -1.1929 -0.1894,5-1|H -0.9874 -0.2708 1.3222,5-1|H 2.9143 0.8584 -1.1039,6-1|H 2.7611 1.7677 0.4189,6-1|H 3.7197 0.2734 0.3444,6-1|H -2.1118 0.5663 -1.2732,1-1|H 2.5101 -1.7568 0.1042,0-1|H -3.4062 -0.2523 1.1221,2-1|H -4.1223 0.1418 -0.2831,2-1',
  '4-hydrazinobutane-1,2,3-triol|C4H12N2O3|23364390|3d|21|20|O -0.2929 2.0219 -0.2023|O -0.8775 -0.5187 -1.3459|O -3.1203 -1.06 0.235|N 2.1608 -0.668 0.4735|N 3.4843 -0.8299 -0.037,3-1|C 0.164 0.8036 0.3902,0-1|C -0.8455 -0.3112 0.0675,1-1,5-1|C 1.5849 0.5308 -0.1203,3-1,5-1|C -2.2578 0.0316 0.5392,2-1,6-1|H 0.1899 0.9673 1.4741,5-1|H -0.5294 -1.2576 0.5209,6-1|H 1.5684 0.4517 -1.2158,7-1|H 2.2063 1.4086 0.1061,7-1|H -2.2809 0.2067 1.6191,8-1|H -2.6509 0.9098 0.0173,8-1|H 2.2062 -0.5562 1.4858,3-1|H -0.3552 1.8787 -1.1622,0-1|H -1.5278 -1.2199 -1.5227,1-1|H -4.0083 -0.8168 0.5476,2-1|H 3.9189 -1.6279 0.4249,4-1|H 3.436 -1.0753 -1.0255,4-1',
  '4-hydrazinobutylamine|C4H13N3|18518832|3d|20|19|N -2.4913 -0.4764 -0.0017|N 3.7102 0.375 0.0081|N -3.6331 0.3794 0.0196,0-1|C -0.0396 -0.5138 -0.0115|C 1.2277 0.3473 -0.0152,3-1|C -1.2955 0.3577 -0.014,0-1,3-1|C 2.5216 -0.4692 0.0147,1-1,4-1|H -0.0368 -1.1699 -0.8908,3-1|H -0.0349 -1.1602 0.8751,3-1|H 1.2248 0.986 -0.9079,4-1|H 1.2067 1.0189 0.8529,4-1|H -1.2865 0.9929 -0.9092,5-1|H -1.2801 1.0168 0.8638,5-1|H 2.5376 -1.1018 0.9094,6-1|H 2.5567 -1.1334 -0.8556,6-1|H -2.4939 -1.053 0.8392,0-1|H 4.541 -0.2095 0.0907,1-1|H 3.704 0.9816 0.8271,1-1|H -3.709 0.8622 -0.8752,2-1|H -4.4721 -0.1942 0.0963,2-1',
  '4-hydrazinobutylhydrazine|C4H14N4|22311180|3d|22|21|N 3.0837 0.5174 -0.0031|N -3.0873 -0.5336 -0.0058|N 4.2524 -0.301 0.0332,0-1|N -4.2629 0.2746 0.0328,1-1|C 0.6321 0.4754 -0.0224|C -0.6069 -0.4261 -0.0201,4-1|C 1.9153 -0.3551 -0.0094,0-1,4-1|C -1.9264 0.3484 -0.0052,1-1,5-1|H 0.6032 1.1323 0.8561,4-1|H 0.612 1.1203 -0.9098,4-1|H -0.5676 -1.0858 0.8564,5-1|H -0.5796 -1.0753 -0.9049,5-1|H 1.9176 -1.0035 0.8764,6-1|H 1.9305 -1.0012 -0.8966,6-1|H -1.9435 0.9953 0.882,7-1|H -1.9538 1.0017 -0.8872,7-1|H 3.0643 1.1039 0.8307,0-1|H -3.0631 -1.1247 0.8245,1-1|H 4.3474 -0.792 -0.8553,2-1|H 5.0722 0.3003 0.1059,2-1|H -4.3613 0.7686 -0.8538,3-1|H -5.0776 -0.3339 0.1021,3-1',
  '4-hydroperoxybut-2-ynoic acid|C4H4O4|20612955|3d|12|11|O 2.5164 0.5563 0.0292|O 3.9219 0.1869 0.0114,0-1|O -2.5276 1.3658 -0.0165|O -3.0441 -0.8627 0.0311|C 1.8078 -0.6736 -0.0313,0-1|C 0.3684 -0.4146 -0.019,4-1|C -0.8138 -0.204 -0.0091,5-3|C -2.229 0.0459 0.0041,2-1,3-2,6-1|H 2.0873 -1.2916 0.8291,4-1|H 2.087 -1.2054 -0.9476,4-1|H 4.0604 0.3675 -0.9341,1-1|H -3.4958 1.5237 -0.0073,2-1',
  '4-hydroperoxybutan-1-ol|C4H10O3|21225517|3d|17|16|O 2.4274 -0.5028 0.0025|O -3.6201 0.3746 0.0057|O 3.5779 0.3849 0.0139,0-1|C 0.0329 -0.4946 -0.0191|C -1.2256 0.3661 -0.0137,3-1|C 1.2953 0.3556 -0.0066,0-1,3-1|C -2.4878 -0.4839 0.0172,1-1,4-1|H 0.0424 -1.1488 -0.8997,3-1|H 0.0389 -1.1632 0.851,3-1|H -1.2224 1.0395 0.8526,4-1|H -1.2447 1.0157 -0.8977,4-1|H 1.3182 0.991 0.8862,5-1|H 1.3342 0.9937 -0.8969,5-1|H -2.5391 -1.1388 -0.8585,6-1|H -2.5242 -1.0967 0.9234,6-1|H -4.409 -0.1937 0.0258,1-1|H 3.7485 0.3146 0.9687,2-1',
  '4-hydroperoxybutan-2-ol|C4H10O3|18711147|3d|17|16|O 1.7018 1.3498 -0.2487|O -2.1131 -0.5124 -0.2705|O -3.2491 0.3009 0.1288,1-1|C 1.5611 0.059 0.3386,0-1|C 0.2786 -0.6077 -0.1616,3-1|C -0.971 0.1804 0.2151,1-1,4-1|C 2.7919 -0.77 -0.0017,3-1|H 0.3071 -0.706 -1.2546,4-1|H 0.1982 -1.6268 0.2365,4-1|H 1.5039 0.1924 1.4251,3-1|H -1.0447 0.2772 1.3043,5-1|H -0.9468 1.1816 -0.2292,5-1|H 2.9074 -0.8715 -1.0864,6-1|H 2.7336 -1.769 0.4407,6-1|H 3.6994 -0.2795 0.3665,6-1|H 2.511 1.7505 0.1121,0-1|H -3.4856 -0.2331 0.9064,2-1',
  '4-hydroperoxybutan-2-one|C4H8O3|11194300|3d|15|14|O -1.5643 -0.1599 0.5041|O 0.9405 -1.2646 -0.3421|O -2.9228 -0.3862 0.0416,0-1|C 0.4343 1.0846 -0.0495|C -1.0045 0.7602 -0.4247,0-1,3-1|C 1.3388 -0.1375 -0.0524,1-2,3-1|C 2.7782 0.1033 0.3229,5-1|H 0.8439 1.8176 -0.7518,3-1|H 0.4618 1.5023 0.9632,3-1|H -1.5999 1.6801 -0.4207,4-1|H -1.0449 0.3211 -1.4284,4-1|H 3.332 -0.8389 0.2858,6-1|H 3.2281 0.8055 -0.3832,6-1|H 2.8298 0.5035 1.3385,6-1|H -3.3454 0.2216 0.6723,2-1',
  '4-hydroperoxybutyraldehyde|C4H8O3|21831008|3d|15|14|O 2.1961 -0.6185 -0.0018|O 3.4876 0.0474 0.0155,0-1|O -2.8912 -0.8862 0.0019|C -0.1576 -0.1785 -0.0223|C -1.2394 0.8932 -0.0099,3-1|C 1.237 0.4301 -0.0043,0-1,3-1|C -2.6326 0.3124 0.0209,2-2,4-1|H -0.2666 -0.8206 -0.9056,3-1|H -0.2737 -0.8478 0.8398,3-1|H -1.1637 1.5259 -0.9008,4-1|H -1.133 1.5325 0.8733,4-1|H 1.3732 1.0444 0.8931,5-1|H 1.391 1.057 -0.8899,5-1|H -3.4456 1.0579 0.0565,6-1|H 3.6419 -0.0593 0.9697,1-1',
  '4-hydroperoxybutyric acid|C4H8O4|23318446|3d|16|15|O 2.7165 0.5336 -0.0212|O -3.2317 -0.8209 -0.0064|O -2.3394 1.2673 0.0162|O 3.9359 -0.2564 0.0156,0-1|C 0.3155 0.3054 -0.0196|C -0.8636 -0.669 -0.0021,4-1|C 1.6583 -0.4133 0.0147,0-1,4-1|C -2.1915 0.0533 0.0028,1-1,2-2,5-1|H 0.2659 0.9432 -0.9115,4-1|H 0.2528 0.9938 0.833,4-1|H -0.8142 -1.2947 0.8957,5-1|H -0.8256 -1.3108 -0.889,5-1|H 1.7491 -1.0822 -0.8489,6-1|H 1.7419 -1.0101 0.9304,6-1|H -4.0972 -0.359 -0.0019,1-1|H 4.106 -0.1329 0.9651,3-1',
  '4-hydroxy-2,3-diketo-butyraldehyde|C4H4O4|46204704|3d|12|11|O -2.7845 -0.8639 -0.0412|O -1.3294 1.4149 -0.1857|O 1.3169 1.5024 0.066|O 2.512 -1.0557 -0.4229|C -1.3818 -0.994 0.0792,0-1|C -0.7332 0.3627 -0.0069,1-2,4-1|C 0.7655 0.4137 0.1356,2-2,5-1|C 1.6346 -0.7802 0.376,3-2,6-1|H -1.1562 -1.4444 1.0494,4-1|H -1.0141 -1.624 -0.7351,4-1|H 1.4095 -1.3462 1.2926,7-1|H -3.1617 -1.7583 0.0166,0-1',
  '4-hydroxy-2-keto-butyraldehyde|C4H6O3|193090|3d|13|12|O -2.3745 0.6186 0.5861|O 0.2906 1.1665 -0.4089|O 2.7334 0.1941 0.1558|C -0.7313 -1.0179 -0.0429|C -2.0829 -0.3982 -0.364,0-1,3-1|C 0.397 -0.0153 -0.1199,1-2,3-1|C 1.7676 -0.5479 0.1939,2-2,5-1|H -0.5223 -1.8307 -0.7457,3-1|H -0.7443 -1.4158 0.9781,3-1|H -2.8714 -1.1543 -0.3055,4-1|H -2.1003 0.0441 -1.3654,4-1|H 1.8125 -1.6184 0.4481,6-1|H -1.7492 1.3489 0.4428,0-1',
  '4-hydroxy-2-keto-butyric acid|C4H6O4|11963036|3d|14|13|O 2.6652 -0.4201 0.6383|O 0.1388 -1.3746 -0.2817|O -2.3226 -0.9389 0.0674|O -1.9376 1.3198 0.1864|C 0.8622 0.9545 -0.1579|C 2.2889 0.482 -0.3944,0-1,4-1|C -0.126 -0.1906 -0.1362,1-2,4-1|C -1.5691 0.1679 0.0782,2-1,3-2,6-1|H 0.7984 1.4597 0.8125,4-1|H 0.5724 1.6531 -0.9493,4-1|H 2.9867 1.3248 -0.3967,5-1|H 2.3767 -0.0442 -1.35,5-1|H 2.6081 0.0599 1.482,0-1|H -3.2766 -0.7406 0.1806,2-1',
  '4-hydroxy-3-keto-butyraldehyde|C4H6O3|46204403|3d|13|12|O 2.7985 0.3308 0.0155|O 0.2568 1.1667 -0.0124|O -2.41 0.7265 0.0043|C -0.7352 -1.0352 -0.0093|C 0.417 -0.0522 -0.0078,1-2,3-1|C 1.8027 -0.6699 -0.0033,0-1,4-1|C -2.1298 -0.4667 0.0129,2-2,3-1|H -0.6527 -1.6552 -0.9079,3-1|H -0.6356 -1.6746 0.8741,3-1|H 1.9111 -1.2933 0.8886,5-1|H 1.9246 -1.2747 -0.9062,5-1|H -2.9344 -1.2223 0.033,6-1|H 3.6598 -0.1206 0.017,0-1',
  '4-hydroxy-3-keto-butyramide|C4H7NO3|21661222|3d|15|14|O -3.1939 0.1203 0.1318|O -0.7337 1.0852 0.5783|O 2.0378 1.0461 -0.5969|N 2.5849 -0.758 0.7175|C 0.452 -0.7581 -0.4214|C -0.79 -0.0019 0.0053,1-2,4-1|C -2.1119 -0.6818 -0.292,0-1,5-1|C 1.7549 -0.0518 -0.1226,2-2,3-1,4-1|H 0.4066 -0.9142 -1.5049,4-1|H 0.4285 -1.7397 0.0639,4-1|H -2.193 -0.8448 -1.3703,6-1|H -2.1481 -1.6364 0.2401,6-1|H 2.3367 -1.6644 1.1005,3-1|H 3.4891 -0.3853 0.9878,3-1|H -4.0105 -0.362 -0.0827,0-1',
  '4-hydroxy-3-keto-butyric acid|C4H6O4|19793911|3d|14|13|O -3.2191 0.0314 0.0081|O -0.828 1.234 -0.0077|O 2.825 -0.858 -4.0E-4|O 1.8723 1.2064 0.0047|C 0.4801 -0.7974 0.0044|C -0.8072 0.0045 0.0025,1-2,4-1|C -2.0862 -0.8111 -0.0084,0-1,5-1|C 1.7631 -0.0099 -0.0032,2-1,3-2,4-1|H 0.4748 -1.4216 0.9045,4-1|H 0.4715 -1.4316 -0.8887,4-1|H -2.1076 -1.45 0.8788,6-1|H -2.1109 -1.4208 -0.9159,6-1|H -4.0041 -0.5422 0,0-1|H 3.6786 -0.3747 0.0035,2-1',
  '4-hydroxy-3-keto-butyronitrile|C4H5NO2|19801897|3d|12|11|O -2.8966 -0.2715 -0.0193|O -0.3923 -1.2178 0.0184|N 2.9816 -0.3561 -0.018|C -0.5013 0.0078 0.011,1-2|C -1.8583 0.6852 -0.0035,0-1,3-1|C 0.696 0.9387 0.0148,3-1|C 1.9709 0.2138 -0.0033,2-3,5-1|H -1.9572 1.3012 0.8946,4-1|H -1.936 1.3063 -0.9003,4-1|H 0.637 1.5644 0.9114,5-1|H 0.6267 1.5859 -0.8657,5-1|H -3.7374 0.2167 -0.0269,0-1',
  '4-hydroxybut-1-en-1-one|C4H6O2|18668441|3d|12|11|O -1.8433 -1.1784 0.0196|O 2.5528 -0.5156 -0.2298|C -0.7038 0.8978 -0.4215|C -1.9992 0.2347 0.0314,0-1,2-1|C 0.4426 0.5644 0.4891,2-1|C 1.5509 -0.0030 0.1112,1-2,4-2|H -0.4694 0.573 -1.4429,2-1|H -0.837 1.9852 -0.4429,2-1|H -2.2705 0.5481 1.0452,3-1|H -2.8154 0.4996 -0.6482,3-1|H 0.3491 0.8609 1.53,4-1|H -2.6896 -1.5608 0.3077,0-1',
  '4-hydroxybut-2-enoic acid|C4H6O3|188975|3d|13|12|O -3.0618 0.2064 -0.5785|O 2.4906 -0.8941 -0.2355|O 1.8201 1.27 0.0318|C -2.222 -0.3331 0.434,0-1|C -0.8388 0.2193 0.2933,3-1|C 0.2408 -0.5466 0.089,4-2|C 1.5712 0.0782 -0.0341,1-1,2-2,5-1|H -2.6311 -0.0529 1.4099,3-1|H -2.2382 -1.4246 0.3502,3-1|H -0.7421 1.2993 0.3711,4-1|H 0.1635 -1.6257 0.0111,5-1|H -3.9511 -0.1608 -0.4371,0-1|H 3.3972 -0.53 -0.3246,1-1',
  '4-hydroxybut-2-ynal|C4H4O2|439778|3d|10|9|O -2.631 -0.7954 0.1625|O 2.6716 -0.6379 -0.2319|C -2.0515 0.4437 -0.2202,0-1|C -0.6001 0.3823 -0.0514,2-1|C 0.5917 0.3329 0.0869,3-3|C 2.0194 0.2745 0.2541,1-2,4-1|H -2.3119 0.6407 -1.2646,2-1|H -2.4806 1.2345 0.4027,2-1|H -3.5917 -0.7128 0.0361,0-1|H 2.4672 1.0932 0.8389,5-1',
  '4-hydroxybut-2-ynamide|C4H5NO2|22603628|3d|12|11|O 3.061 0.6909 -0.0848|O -2.4127 -0.9534 -0.0623|N -2.0818 1.3283 0.0371|C 2.3957 -0.5558 0.0609,0-1|C -1.6698 0.0187 -0.0058,1-2,2-1|C 0.9483 -0.3484 0.037,3-1|C -0.2407 -0.1803 0.0179,4-1,5-3|H 2.7062 -1.2124 -0.7576,3-1|H 2.7067 -1.0063 1.0083,3-1|H -1.4277 2.1034 0.083,2-1|H -3.0683 1.5658 0.0241,2-1|H 4.0161 0.5091 -0.0639,0-1',
  '4-hydroxybut-2-ynenitrile|C4H3NO|11355438|3d|9|8|O -2.7593 -0.7238 0|N 3.0496 -0.2183 2.0E-4|C -2.0915 0.5299 2.0E-4,0-1|C -0.6443 0.3179 0,2-1|C 0.5438 0.1458 -3.0E-4,3-3|C 1.9017 -0.0514 -1.0E-4,1-3,4-1|H -2.4008 1.0877 0.8893,2-1|H -2.4011 1.088 -0.8886,2-1|H -3.7141 -0.539 1.0E-4,0-1',
  '4-hydroxybut-2-ynoic acid|C4H4O3|359297|3d|11|10|O 3.0557 0.6845 0.037|O -2.0124 1.3265 -0.0169|O -2.4549 -0.9179 0.0273|C 2.3882 -0.568 -0.0261,0-1|C 0.9411 -0.3569 -0.0161,3-1|C -0.2475 -0.1856 -0.0081,4-3|C -1.6702 0.0173 0.0028,1-1,2-2,5-1|H 2.6998 -1.1609 0.8388,3-1|H 2.7113 -1.0911 -0.9311,3-1|H 2.844 1.1729 -0.7772,0-1|H -2.9853 1.4523 -0.0092,1-1',
  '4-hydroxybut-3-en-2-one|C4H6O2|164758|3d|12|11|O -1.221 -1.2806 0.0025|O 2.6887 0.2056 0.0019|C -1.03 -0.0665 -0.0040,0-2|C -2.184 0.9012 0.0012,2-1|C 0.3377 0.5183 0.0014,2-1|C 1.4086 -0.2781 -0.0029,1-1,4-2|H -1.8573 1.9137 -0.2509,3-1|H -2.6425 0.9099 0.9931,3-1|H -2.9174 0.588 -0.7473,3-1|H 0.4333 1.598 0.0103,4-1|H 1.3985 -1.3577 -0.011,5-1|H 2.6495 1.1776 0.0089,1-1',
  '4-hydroxybutan-2-one oxime|C4H9NO2|19863984|3d|16|15|O 2.2315 -0.0176 0.5414|O -1.7074 1.3019 0.1658|N -1.6132 -0.0709 0.4033,1-1|C 0.363 0.3705 -0.9167|C -0.5373 -0.5644 -0.13,2-2,3-1|C 1.4102 1.0022 -0.0134,0-1,3-1|C -0.1468 -2.0216 -0.0504,4-1|H 0.8704 -0.2405 -1.6743,3-1|H -0.1967 1.129 -1.4714,3-1|H 2.046 1.6813 -0.5897,5-1|H 0.9489 1.5585 0.8084,5-1|H 0.793 -2.132 0.4934,6-1|H -0.0325 -2.4245 -1.0601,6-1|H -0.9252 -2.5853 0.4711,6-1|H 2.8905 0.4223 1.1051,0-1|H -2.5409 1.5213 0.6153,1-1',
  '4-hydroxybutan-2-one|C4H8O2|111509|3d|14|13|O -1.9947 -0.498 0.5413|O 0.6291 -1.2584 -0.3235|C -0.1941 1.0024 -0.0555|C -1.5783 0.4765 -0.407,0-1,2-1|C 0.8708 -0.0828 -0.0541,1-2,2-1|C 2.2672 0.3603 0.2987,4-1|H 0.1015 1.772 -0.7756,2-1|H -0.2106 1.4392 0.9493,2-1|H -2.3114 1.289 -0.4139,3-1|H -1.5796 0.0052 -1.3949,3-1|H 2.9457 -0.4966 0.2663,5-1|H 2.6073 1.1077 -0.4223,5-1|H 2.2746 0.7786 1.3082,5-1|H -2.0026 -0.0712 1.415,0-1',
  '4-hydroxybutyraldehyde|C4H8O2|93093|3d|14|13|O 2.7834 -0.5822 0.0086|O -2.3009 -0.9018 -0.0029|C 0.4255 -0.1662 -0.0186|C -0.6673 0.8944 -0.0087,2-1|C 1.8137 0.4565 0.0040,0-1,2-1|C -2.0545 0.2993 0.0175,1-2,3-1|H 0.3226 -0.8079 -0.903,2-1|H 0.3136 -0.8379 0.8423,2-1|H -0.5952 1.5283 -0.8989,3-1|H -0.5698 1.5341 0.8752,3-1|H 1.9588 1.0607 0.9047,4-1|H 1.9845 1.0913 -0.8712,4-1|H -2.8753 1.0365 0.0512,5-1|H 2.6673 -1.0961 -0.8087,0-1',
  '4-hydroxybutyramide|C4H9NO2|13562|3d|16|15|O 3.2961 0.3558 -0.0151|O -1.7175 1.314 -0.0129|N -2.731 -0.7489 -0.0179|C 0.9054 0.2252 0.0442|C -0.3259 -0.6745 0.0204,3-1|C 2.2096 -0.5607 -0.0222,0-1,3-1|C -1.6368 0.0893 0.0034,1-2,2-1,4-1|H 0.8958 0.8473 0.9485,3-1|H 0.8704 0.9342 -0.7931,3-1|H -0.299 -1.314 -0.8704,4-1|H -0.3226 -1.3293 0.9002,4-1|H 2.2665 -1.1495 -0.9427,5-1|H 2.3146 -1.2376 0.8314,5-1|H 3.255 0.8534 0.8193,0-1|H -3.6741 -0.3753 -0.0381,2-1|H -2.6405 -1.7599 -0.0112,2-1',
  '4-hydroxybutyramidine|C4H10N2O|12558749|3d|17|16|O -3.2412 -0.0328 0.5199|N 2.1904 -1.2096 0.2338|N 2.1885 1.15 0.2817|C -0.8657 0.0363 0.225|C 0.3056 0.0467 -0.7527,3-1|C -2.2209 -0.0074 -0.4699,0-1,3-1|C 1.6432 0.0167 -0.0378,1-1,2-2,4-1|H -0.8181 0.9187 0.8762,3-1|H -0.7802 -0.8222 0.9039,3-1|H 0.2458 -0.8256 -1.4146,4-1|H 0.2556 0.9362 -1.3917,4-1|H -2.313 -0.9056 -1.0886,5-1|H -2.3648 0.8768 -1.0987,5-1|H 3.0811 -1.2896 0.7124,1-1|H 1.7263 -2.0734 -0.0261,1-1|H -4.0924 -0.0602 0.0508,0-1|H 1.5993 1.9356 -0.0126,2-1',
  '4-hydroxybutyric acid|C4H8O3|10413|3d|15|14|O 3.2974 0.3526 -0.012|O -2.7045 -0.7396 -0.0088|O -1.7215 1.3075 0.0113|C 0.8888 0.2299 -0.0159|C -0.332 -0.6917 0.0010,3-1|C 2.1987 -0.5469 0.0234,0-1,3-1|C -1.6269 0.0882 0.0010,1-1,2-2,4-1|H 0.8695 0.8678 -0.9089,3-1|H 0.8514 0.9219 0.8355,3-1|H -0.312 -1.3169 0.9003,4-1|H -0.3199 -1.3367 -0.8845,4-1|H 2.2803 -1.2137 -0.8405,5-1|H 2.2746 -1.1525 0.9322,5-1|H 3.2272 0.9319 0.7657,0-1|H -3.5488 -0.2403 -0.0074,1-1',
  '4-hydroxybutyrohydrazide|C4H10N2O2|220659|3d|18|17|O -3.8028 -0.302 0.0093|O 1.1771 -1.3762 -0.0023|N 2.2429 0.6885 -0.0038|N 3.5055 0.1326 0.0111,2-1|C -1.4091 -0.2279 -0.0024|C -0.1574 0.644 0.0033,4-1|C -2.6957 0.5893 -0.0058,0-1,4-1|C 1.1394 -0.1483 -0.0095,1-2,2-1,5-1|H -1.402 -0.8952 0.8692,4-1|H -1.4009 -0.894 -0.8748,4-1|H -0.1614 1.3001 -0.8756,5-1|H -0.1565 1.2822 0.8954,5-1|H -2.7594 1.2422 0.8703,6-1|H -2.7655 1.2068 -0.9062,6-1|H 2.1632 1.7006 -0.0048,2-1|H -3.7499 -0.8223 0.8291,0-1|H 4.0014 0.503 -0.7986,3-1|H 3.984 0.5072 0.8293,3-1',
  '4-hydroxybutyronitrile|C4H7NO|220705|3d|13|12|O 2.9359 -0.5324 0.0066|N -2.9172 -0.4815 0.0095|C 0.5581 -0.2488 -0.0258|C 1.9097 0.4504 0.0128,0-1,2-1|C -0.5946 0.7507 -0.0057,2-1|C -1.8918 0.0616 0.0026,1-3,4-1|H 0.5001 -0.8838 -0.9196,2-1|H 0.4793 -0.9372 0.826,2-1|H 2.0202 1.0647 0.9119,3-1|H 2.0456 1.0908 -0.8641,3-1|H -0.5177 1.3898 0.8816,4-1|H -0.5332 1.4069 -0.8814,4-1|H 2.8272 -1.0758 0.8057,0-1',
  '4-hydroxyperoxybutyric acid|C4H8O4|20152942|3d|16|15|O -3.7863 0.3469 -0.0593|O 2.1897 -0.7868 -0.0246|O 1.2494 1.322 0.0214|O 3.4107 0.0016 -0.0576,1-1|C -1.3805 0.2339 0.0358|C -0.1492 -0.6673 0.065,4-1|C -2.6864 -0.5526 -0.0094,0-1,4-1|C 1.1526 0.1024 0.0286,1-1,2-2,5-1|H -1.3842 0.8963 0.911,4-1|H -1.3359 0.9049 -0.832,4-1|H -0.1604 -1.2746 0.9771,5-1|H -0.1691 -1.3347 -0.8045,5-1|H -2.7223 -1.1915 -0.8976,6-1|H -2.7903 -1.1795 0.8821,6-1|H -4.5948 -0.1928 -0.0866,0-1|H 3.6165 -0.093 0.8883,3-1',
  '4-imino-2-keto-butyric acid|C4H5NO3|16757545|3d|13|12|O -0.1578 -1.5354 0.0596|O -2.5303 -0.6907 -0.1585|O -1.8023 1.4802 -0.0124|N 3.2033 0.1702 -0.4638|C 0.9089 0.6449 0.2003|C -0.2424 -0.3164 0.0677,0-2,4-1|C 2.2355 -0.0341 0.3641,3-2,4-1|C -1.6149 0.2812 -0.057,1-1,2-2,5-1|H 0.9356 1.2902 -0.6833,4-1|H 0.7452 1.255 1.0946,4-1|H 2.3699 -0.7054 1.2283,6-1|H -3.4434 -0.337 -0.2174,1-1|H 4.021 -0.377 -0.1728,3-1',
  '4-iminobut-3-en-1-ol|C4H7NO|23184434|3d|13|12|O 1.8037 -1.1958 0.0265|N -2.5218 -0.5414 -0.2216|C 0.715 0.9065 -0.4285|C 1.9892 0.2136 0.0398,0-1,2-1|C -0.4475 0.612 0.4756,2-1|C -1.5386 0.0051 0.1082,1-2,4-2|H 0.8767 1.9897 -0.4572,2-1|H 0.4799 0.5807 -1.4495,2-1|H 2.8191 0.46 -0.6302,3-1|H 2.2559 0.5216 1.0565,3-1|H -0.3733 0.9565 1.5033,4-1|H 2.6382 -1.5959 0.3249,0-1|H -2.4609 -0.8757 -1.1899,1-1',
  '4-iminobut-3-en-2-one|C4H5NO|22286942|3d|11|10|O 0.8769 -1.3288 -0.0043|N -2.5051 -0.1884 0.0031|C 2.3099 0.5836 7.0E-4|C 0.9708 -0.1036 0.0073,0-2,2-1|C -0.2281 0.7716 -0.0057,3-1|C -1.4244 0.2656 -0.0011,1-2,4-2|H 2.9844 0.0609 0.6847,2-1|H 2.226 1.6196 0.34,2-1|H 2.7201 0.5666 -1.0122,2-1|H -0.0871 1.8458 -0.0228,4-1|H -2.4836 -1.2143 -0.0085,1-1',
  '4-iminobut-3-enenitrile|C4H4N2|18503622|3d|10|9|N -2.7393 -0.4823 0.2672|N 2.6977 -0.6416 -0.0585|C 0.558 0.8315 0.3364|C -0.5607 0.3656 -0.5431,2-1|C 1.7511 0.0074 0.1139,1-3,2-1|C -1.7068 -0.0805 -0.1159,0-2,3-2|H 0.7797 1.8792 0.105,2-1|H 0.2681 0.7895 1.3927,2-1|H -0.4206 0.4585 -1.6171,3-1|H -2.7676 -0.5335 1.2916,0-1',
  '4-iminobut-3-enylamine|C4H8N2|21542776|3d|14|13|N 2.9378 -0.4205 -0.1306|N -2.7991 -0.5625 3.0E-4|C 0.6163 0.2511 -0.5355|C 1.7022 0.0123 0.5123,0-1,2-1|C -0.6682 0.6896 0.1044,2-1|C -1.789 0.0302 0.0491,1-2,4-2|H 0.9363 1.0306 -1.2381,2-1|H 0.4551 -0.6618 -1.1235,2-1|H 1.8931 0.9287 1.0827,3-1|H 1.3823 -0.7588 1.2224,3-1|H -0.6583 1.6396 0.6314,4-1|H 3.6664 -0.5258 0.5743,0-1|H 3.2626 0.3023 -0.7715,0-1|H -2.6813 -1.4712 -0.4617,1-1',
  '4-iminobuta-1,3-dienylideneamine|C4H4N2|18503624|3d|10|9|N 2.9118 0.1739 0|N -2.912 -0.1729 0|C 0.5292 -0.4878 0|C -0.5291 0.4872 0,2-1|C 1.7817 -0.1388 0,0-2,2-2|C -1.7817 0.1384 0,1-2,3-2|H 0.271 -1.5421 0,2-1|H -0.2707 1.5414 0,3-1|H 3.0209 1.1942 -1.0E-4,0-1|H -3.0223 -1.1931 0,1-1',
  '4-iminobutan-2-one|C4H7NO|20812331|3d|13|12|O 0.9758 -1.3135 -0.0014|N -2.5005 0.0353 0.4304|C -0.2474 0.7485 -0.2378|C 0.9954 -0.0835 -0.0106,0-2,2-1|C 2.2784 0.677 0.2005,3-1|C -1.5017 -0.0638 -0.3811,1-2,2-1|H -0.1124 1.3161 -1.1639,2-1|H -0.3622 1.4428 0.6005,2-1|H 2.1882 1.3085 1.0878,4-1|H 3.1035 -0.0252 0.349,4-1|H 2.4898 1.2897 -0.6792,4-1|H -1.5554 -0.7656 -1.2305,5-1|H -3.2433 -0.6085 0.136,1-1',
  '4-iminobutylideneamine|C4H8N2|18934502|3d|14|13|N 2.7122 -0.6706 0.0166|N -2.7167 -0.6663 -0.0019|C 0.562 0.3669 0.5133|C -0.5581 0.3399 -0.5183,2-1|C 1.8989 0.3129 -0.1702,0-2,2-1|C -1.8983 0.3171 0.1605,1-2,3-1|H 0.5175 1.2924 1.098,2-1|H 0.4689 -0.474 1.2096,2-1|H -0.4616 -0.5334 -1.1733,3-1|H -0.5144 1.2355 -1.1479,3-1|H 2.1697 1.1455 -0.8402,4-1|H -2.1674 1.1726 0.8015,5-1|H 3.5633 -0.5177 -0.5359,0-1|H -3.5704 -0.4913 0.5397,1-1',
  '4-iminobutyraldehyde|C4H7NO|20981940|3d|13|12|O 2.4057 -0.7448 -0.023|N -2.7167 -0.2462 -0.4547|C -0.3961 -0.3497 0.283|C 0.54 0.8142 -0.0116,2-1|C -1.8155 0.1314 0.3872,1-2,2-1|C 1.9825 0.3951 -0.181,0-2,3-1|H -0.1288 -0.8192 1.2361,2-1|H -0.3229 -1.1133 -0.4994,2-1|H 0.5 1.5541 0.7957,3-1|H 0.2349 1.3192 -0.9352,3-1|H -2.067 0.8238 1.2072,4-1|H 2.6726 1.2123 -0.4534,5-1|H -3.6125 0.1921 -0.2131,1-1',
  '4-iminobutyric acid|C4H7NO2|20673520|3d|14|13|O 2.5551 0.9263 -0.1336|O 1.846 -1.2301 -0.0939|N -3.1273 0.0608 -0.5188|C 0.2245 0.5741 0.149|C -0.8762 -0.4771 0.2454,3-1|C 1.5978 -0.0338 -0.038,0-1,1-2,3-1|C -2.2199 0.1797 0.3899,2-2,4-1|H 0.0272 1.2375 -0.7011,3-1|H 0.2393 1.1802 1.0621,3-1|H -0.7164 -1.1136 1.1227,4-1|H -0.8753 -1.121 -0.6412,4-1|H -2.4091 0.7734 1.2993,6-1|H 3.449 0.5402 -0.2522,0-1|H -3.9644 0.5813 -0.2336,2-1',
  '4-keto-4-nitroso-butyric acid|C4H5NO4|22934393|3d|14|13|O -3.35 -0.6516 -0.0505|O -2.3872 1.4031 0.0178|O 1.5365 -1.7087 0.0010|O 2.8222 1.378 -0.0232|N 2.859 0.1435 -0.0134,3-2|C -0.9788 -0.587 0.0409|C 0.2468 0.32 0.0179,5-1|C -2.28 0.1851 9.0E-4,0-1,1-2,5-1|C 1.5315 -0.4823 0.0085,2-2,4-1,6-1|H -0.9753 -1.1977 0.9512,5-1|H -0.9605 -1.2567 -0.8271,5-1|H 0.2485 0.9705 0.8998,6-1|H 0.2283 0.9539 -0.8759,6-1|H -4.198 -0.159 -0.0735,0-1',
  '4-ketobut-2-enoic acid|C4H4O3|74088|3d|11|10|O 2.5276 -0.8892 0.0012|O 1.8243 1.2812 2.0E-4|O -3.1983 0.2433 0.0012|C 0.2537 -0.544 -0.0011|C -0.8335 0.2337 -8.0E-4,3-2|C 1.5882 0.085 -3.0E-4,0-1,1-2,3-1|C -2.1619 -0.4099 -4.0E-4,2-2,4-1|H 0.1927 -1.627 -0.0015,3-1|H -0.7963 1.3165 -2.0E-4,4-1|H -2.1711 -1.5127 -9.0E-4,6-1|H 3.4374 -0.5223 0.0023,0-1',
  '4-ketobut-2-ynoic acid|C4H2O3|20201416|3d|9|8|O 2.1013 1.2898 0.0485|O 2.414 -0.9688 -0.1008|O -3.1156 0.5114 -0.1647|C 1.6781 0.0025 -0.0129,0-1,1-2|C 0.2465 -0.1453 0.0347,3-1|C -0.9471 -0.2698 0.074,4-3|C -2.3772 -0.4198 0.1213,2-2,5-1|H -2.7451 -1.4117 0.4271,6-1|H 3.0794 1.3561 0.0139,0-1',
  '4-ketobut-3-enal|C4H4O2|19688736|3d|10|9|O -2.0685 -0.964 0.067|O 2.631 -0.3536 -0.3459|C -0.641 1.0008 -0.1143|C 0.409 0.2086 0.5942,2-1|C -1.9066 0.1947 -0.3013,0-2,2-1|C 1.5761 -0.0865 0.1003,1-2,3-2|H -0.3014 1.3254 -1.1037,2-1|H -0.8921 1.8903 0.4722,2-1|H 0.1967 -0.0968 1.6151,3-1|H -2.7236 0.7327 -0.8132,4-1',
  '4-ketobut-3-enoic acid|C4H4O3|23444230|3d|11|10|O -2.5846 -0.6647 -0.3841|O -1.5153 1.3049 -0.023|O 3.0367 0.016 -0.5399|C -0.3167 -0.798 0.2971|C -1.5 0.0819 -0.0442,0-1,1-2,3-1|C 0.8713 0.0351 0.6631,3-1|C 2.0087 0.0249 0.031,2-2,5-2|H -0.097 -1.4341 -0.5674,3-1|H -0.5879 -1.43 1.1492,3-1|H 0.79 0.6517 1.5542,5-1|H -3.3588 -0.1041 -0.605,0-1',
  '4-ketobuta-2,3-dienal|C4H2O2|14795057|3d|8|7|O -2.9476 -0.1694 -3.0E-4|O 3.0114 -0.307 -3.0E-4|C -0.7209 0.6227 0|C -1.7508 -0.43 3.0E-4,0-2,2-1|C 0.5379 0.3073 1.0E-4,2-2|C 1.87 -0.0236 2.0E-4,1-3,4-1|H -1.0412 1.6575 -5.0E-4,2-1|H -1.3799 -1.4689 8.0E-4,3-1',
  '4-ketobuta-2,3-dienoic acid|C4H2O3|22480646|3d|9|8|O 2.6739 -0.5086 -6.0E-4|O 1.3742 1.3689 1.0E-4|O -3.1082 0.2931 -3.0E-4|C 0.3947 -0.8215 4.0E-4|C 1.4953 0.1552 4.0E-4,0-1,1-2,3-1|C -0.8427 -0.4247 2.0E-4,3-2|C -1.9872 -0.0624 -1.0E-4,2-2,5-2|H 0.6306 -1.8798 6.0E-4,3-1|H 3.4406 0.1034 -0.0012,0-1',
  '4-ketobutanehydroxamic acid|C4H7NO3|21407869|3d|15|14|O -1.5768 -1.4633 0.1056|O -3.1381 0.7404 0.0987|O 3.2142 0.127 -0.6454|N -1.7684 0.8195 -0.1866,1-1|C 0.393 -0.1732 -0.4645|C 1.2407 0.0965 0.773,4-1|C -1.081 -0.3698 -0.1519,0-2,3-1,4-1|C 2.7164 0.2229 0.4712,2-2,5-1|H 0.5102 0.6433 -1.1881,4-1|H 0.7433 -1.0802 -0.9731,4-1|H 1.1185 -0.7145 1.4994,5-1|H 0.9191 1.0245 1.2586,5-1|H 3.354 0.417 1.351,7-1|H -1.4143 1.7146 -0.5038,3-1|H -3.1294 0.9609 1.0456,1-1',
  '4-ketobutylphosphinous acid|C4H9O2P|21737376|3d|16|15|P 2.4797 -0.8001 -0.013|O 3.7543 0.1926 0.0254,0-1|O -3.0119 -0.8989 0.0074|C -0.2482 -0.158 -0.0257|C 1.1421 0.4786 0.0010,0-1,3-1|C -1.3624 0.8863 -0.025,3-1|C -2.7537 0.2995 0.0299,2-2,5-1|H -0.3553 -0.7956 -0.9133,3-1|H -0.373 -0.8197 0.8418,3-1|H 1.2484 1.0852 0.9075,4-1|H 1.271 1.1443 -0.8595,4-1|H -1.3019 1.5065 -0.9259,5-1|H -1.2578 1.544 0.8452,5-1|H 2.4565 -1.0765 -1.4006,0-1|H -3.5677 1.0432 0.0812,6-1|H 4.582 -0.3056 -0.145,1-1',
  '4-ketobutyramide|C4H7NO2|20096805|3d|14|13|O -1.9411 -1.1408 -0.0057|O 2.7467 0.7606 0.0051|N -2.3795 1.1156 -0.0086|C -0.0771 0.4156 0.0157|C 0.8669 -0.7803 0.0238,3-1|C -1.5425 0.0201 -0.0014,0-2,2-1,3-1|C 2.3266 -0.3909 -0.0289,1-2,4-1|H 0.1018 1.038 0.901,3-1|H 0.1179 1.0395 -0.8655,3-1|H 0.7146 -1.3834 0.9256,4-1|H 0.6701 -1.423 -0.8417,4-1|H 3.0304 -1.2393 -0.0865,6-1|H -2.0275 2.0676 -0.0041,2-1|H -3.3876 1.0019 -0.0193,2-1',
  '4-ketobutyric acid amino ester|C4H7NO3|22170490|3d|15|14|O 1.9229 0.9025 -0.0053|O 1.3925 -1.3532 0.0141|O -3.143 0.9009 0.0214|N 3.2992 0.4326 -0.0099,0-1|C -0.3507 0.3439 0.0073|C -1.3841 -0.7772 0.0032,4-1|C 1.0739 -0.1714 0.0028,0-1,1-2,4-1|C -2.8107 -0.2782 -0.0336,2-2,5-1|H -0.4889 0.9738 -0.8793,4-1|H -0.4873 0.9664 0.8991,4-1|H -1.2741 -1.4041 0.895,5-1|H -1.2402 -1.42 -0.8727,5-1|H -3.5766 -1.0703 -0.0998,7-1|H 3.3212 -0.1689 -0.8322,3-1|H 3.3293 -0.1608 0.8179,3-1',
  '4-ketobutyrohydrazide|C4H8N2O2|25135267|3d|16|15|O -1.3377 -1.4026 0.0090|O 3.1329 0.9442 0.01|N -1.9903 0.8276 -0.0028|N -3.3359 0.5229 0.0046,2-1|C 0.3576 0.328 -0.0137|C 1.4121 -0.772 -0.011,4-1|C -1.0667 -0.2046 1.0E-4,0-2,2-1,4-1|C 2.8281 -0.2434 0.0039,1-2,5-1|H 0.4896 0.9729 0.864,4-1|H 0.4802 0.959 -0.9028,4-1|H 1.2915 -1.4131 0.8694,5-1|H 1.3044 -1.4047 -0.8991,5-1|H -1.7189 1.8058 -0.0114,2-1|H 3.6123 -1.0202 0.0077,7-1|H -3.7396 0.9865 0.8176,3-1|H -3.7464 0.9765 -0.8104,3-1',
  '4-ketobutyronitrile|C4H5NO|77049|3d|11|10|O -2.5102 -0.6405 0.0097|N 2.9118 0.0782 0.0108|C -0.52 0.7578 -0.0047|C 0.3452 -0.4979 -0.0165,2-1|C -2.0064 0.4775 0.0013,0-2,2-1|C 1.7796 -0.1751 -6.0E-4,1-3,3-1|H -0.3004 1.3643 0.8817,2-1|H -0.308 1.3742 -0.8862,2-1|H 0.1141 -1.0976 -0.9048,3-1|H 0.1024 -1.1227 0.8514,3-1|H -2.6466 1.3767 4.0E-4,4-1',
  '4-ketoperoxybutyric acid|C4H6O4|17996722|3d|14|13|O 1.9208 0.9245 -0.0057|O 1.4109 -1.3281 0.0142|O -3.1484 0.8839 0.0212|O 3.2727 0.3902 -0.0099,0-1|C -0.3514 0.3516 0.0075|C -1.375 -0.7785 0.0035,4-1|C 1.0763 -0.1514 0.0028,0-1,1-2,4-1|C -2.8059 -0.2922 -0.0336,2-2,5-1|H -0.495 0.9802 -0.8791,4-1|H -0.4932 0.973 0.8992,4-1|H -1.2594 -1.4042 0.8954,5-1|H -1.2253 -1.4202 -0.8721,5-1|H -3.5648 -1.091 -0.0997,7-1|H 3.4196 0.4971 -0.9653,3-1',
  '4-nitrobut-1-ene|C4H7NO2|10887842|3d|14|13|O -2.2421 0.9679 0.2011|O -1.9836 -1.2182 0.1075|N -1.5877 -0.0533 -0.0725,0-1,1-2|C 0.7625 0.1758 0.4536|C -0.255 0.1271 -0.6734,2-1,3-1|C 2.1415 0.4251 -0.0808,3-1|C 3.1645 -0.4243 0.0646,5-2|H 0.5166 0.9824 1.1563,3-1|H 0.7328 -0.7565 1.0326,3-1|H -0.2776 1.0545 -1.2561,4-1|H -0.08 -0.7119 -1.3555,4-1|H 2.3124 1.3608 -0.6068,5-1|H 4.1408 -0.1827 -0.3412,6-1|H 3.0488 -1.3685 0.5852,6-1',
  '4-nitrobutan-1-ol|C4H9NO3|11240463|3d|17|16|O 3.9635 0.0256 0.095|O -2.6773 1.1115 -0.2654|O -2.6919 -1.0916 -0.2422|N -2.1883 0.0098 0.0404,1-1,2-2|C 0.2127 -0.0545 -0.2501|C 1.5772 0.0052 0.4323,4-1|C -0.9099 0.0062 0.7712,3-1,4-1|C 2.7139 -0.0123 -0.5813,0-1,5-1|H 0.1245 0.78 -0.9579,4-1|H 0.1377 -0.976 -0.8416,4-1|H 1.6932 -0.8381 1.1244,5-1|H 1.654 0.9108 1.0472,5-1|H -0.8704 0.9187 1.375,6-1|H -0.9082 -0.8612 1.439,6-1|H 2.6846 -0.9254 -1.1839,7-1|H 2.6592 0.847 -1.2572,7-1|H 3.9902 0.8466 0.6154,0-1',
  '4-nitrobutan-2-ol|C4H9NO3|11116039|3d|17|16|O -2.1475 1.2303 -0.3274|O 2.5175 -0.9584 -0.4801|O 2.3569 0.7681 0.8793|N 1.9155 0.0247 -0.0142,1-1,2-2|C -0.4558 -0.384 0.2522|C -1.8674 -0.1665 -0.2996,0-1,4-1|C 0.592 0.3466 -0.5749,3-1,4-1|C -2.9113 -0.8608 0.5647,5-1|H -0.2382 -1.4593 0.2834,4-1|H -0.4088 -0.0189 1.2872,4-1|H -1.9265 -0.5432 -1.3271,5-1|H 0.5872 0.0244 -1.6212,6-1|H 0.4739 1.4343 -0.5381,6-1|H -3.9155 -0.6938 0.1604,7-1|H -2.7323 -1.9391 0.6154,7-1|H -2.9113 -0.4551 1.5824,7-1|H -3.0395 1.3434 -0.6975,0-1',
  '4-nitrobutan-2-one|C4H7NO3|11116035|3d|15|14|O 2.1751 1.2185 -0.0688|O -2.4301 -0.0829 1.1383|O -2.492 -0.3142 -1.052|N -1.9341 0.0283 0.0043,1-1,2-2|C 0.4431 -0.4743 -0.0019|C -0.5924 0.6309 -0.1001,3-1,4-1|C 1.8806 0.0259 -0.0070,0-2,4-1|C 2.9498 -1.0323 0.0872,6-1|H 0.3014 -1.0443 0.9248,4-1|H 0.3307 -1.1702 -0.8421,4-1|H -0.492 1.3618 0.7092,5-1|H -0.5334 1.1641 -1.0547,5-1|H 2.8452 -1.5755 1.0296,7-1|H 3.9371 -0.5633 0.0561,7-1|H 2.86 -1.7199 -0.7572,7-1',
  '4-nitrobutane-1,1-diol|C4H9NO4|23185770|3d|18|17|O 3.6347 0.5906 0.2068|O 2.4859 -1.3771 -0.3158|O -2.9528 -1.0446 0.5189|O -3.0261 0.617 -0.9262|N -2.505 0.0033 0.0215,2-1,3-2|C -0.0739 0.0392 -0.1476|C 1.2572 0.5571 0.4114,5-1|C -1.2804 0.5724 0.6094,4-1,5-1|C 2.4605 0.0419 -0.3784,0-1,1-1,6-1|H -0.0812 -1.0579 -0.1173,5-1|H -0.1497 0.3184 -1.2067,5-1|H 1.3491 0.2449 1.4599,6-1|H 1.2638 1.6541 0.4146,6-1|H -1.2558 0.2878 1.6664,7-1|H -1.3551 1.6627 0.5418,7-1|H 2.3914 0.3627 -1.4241,8-1|H 4.323 0.5884 -0.4798,0-1|H 2.9898 -1.6878 -1.087,1-1',
  '4-nitrobutane-1,3-diol|C4H9NO4|21656291|3d|18|17|O -0.1286 -1.425 -0.2883|O -3.9561 0.2964 0.1263|O 2.6936 1.0662 -0.6854|O 2.7396 -0.8991 0.3098|N 2.212 0.1972 0.0598,2-1,3-2|C -0.199 -0.0029 -0.1833,0-1|C -1.5621 0.3639 0.4113,5-1|C 0.9244 0.4963 0.7165,4-1,5-1|C -2.7239 -0.093 -0.4668,1-1,6-1|H -0.1057 0.41 -1.1945,5-1|H -1.6815 -0.0911 1.4033,6-1|H -1.631 1.4483 0.5625,6-1|H 0.8788 1.5786 0.8752,7-1|H 0.9377 -0.0103 1.6877,7-1|H -2.6594 0.3641 -1.4595,8-1|H -2.7295 -1.1817 -0.579,8-1|H -0.213 -1.7971 0.6063,0-1|H -4.6658 -0.0089 -0.4641,1-1',
  '4-nitrobutylamine|C4H10N2O2|18931601|3d|18|17|O 2.6779 -1.1436 0.2041|O 2.7555 1.0566 0.2919|N 2.2124 -0.0146 -0.03,0-1,1-2|N -4.0413 -0.0262 -0.0895|C -0.2088 0.0557 0.2421|C -1.589 0.0492 -0.4303,4-1|C 0.9355 0.0625 -0.7602,2-1,4-1|C -2.7422 -0.0396 0.5719,3-1,5-1|H -0.1333 0.9298 0.9016,4-1|H -0.1274 -0.8269 0.8902,4-1|H -1.6957 0.9593 -1.0343,5-1|H -1.6452 -0.8002 -1.123,5-1|H 0.8906 -0.7979 -1.436,6-1|H 0.9464 0.9786 -1.3595,6-1|H -2.6499 -0.9576 1.1629,7-1|H -2.6919 0.8049 1.2675,7-1|H -4.7763 -0.147 0.6059,3-1|H -4.1119 -0.8221 -0.7221,3-1',
  '4-nitrobutyraldehyde|C4H7NO3|13154130|3d|15|14|O -2.4708 -0.4771 1.0887|O -2.5038 -0.3365 -1.1098|O 2.9734 -1.0932 -0.0524|N -2.0318 -0.0528 0.0053,0-1,1-2|C 0.3849 0.0393 -0.0464|C -0.884 0.8686 0.0442,3-1,4-1|C 1.624 0.9224 0.0546,4-1|C 2.9081 0.1295 0.0158,2-2,6-1|H 0.4076 -0.5222 -0.9897,4-1|H 0.4051 -0.7112 0.7551,4-1|H -0.9429 1.4324 0.9808,5-1|H -0.9829 1.5644 -0.7952,5-1|H 1.6172 1.4882 0.9926,6-1|H 1.6515 1.6366 -0.7754,6-1|H 3.8295 0.7355 0.0611,7-1',
  '4-nitrobutyramide|C4H8N2O3|27314|3d|17|16|O -2.4199 1.3748 0.0071|O 2.9431 0.2829 1.1267|O 2.9796 0.327 -1.0758|N 2.4827 -0.017 0.0111,1-1,2-2|N -3.6321 -0.579 0.0274|C 0.0659 0.0614 -0.0489|C -1.2328 -0.7404 -0.0232,5-1|C 1.2745 -0.8577 -0.0286,3-1,5-1|C -2.461 0.1481 0.0042,0-2,4-1,6-1|H 0.0877 0.7002 -0.9417,5-1|H 0.0922 0.7411 0.8133,5-1|H -1.259 -1.3839 0.8645,6-1|H -1.2932 -1.3844 -0.9086,6-1|H 1.2891 -1.5014 0.8569,7-1|H 1.331 -1.4851 -0.9239,7-1|H -3.641 -1.594 0.0248,4-1|H -4.5342 -0.1148 0.0477,4-1',
  '4-nitrobutyric acid|C4H7NO4|548023|3d|16|15|O -3.6249 0.5678 -0.0517|O -2.4522 -1.3519 0.2523|O 3.0177 0.0479 1.1252|O 2.9199 -0.676 -0.9536|N 2.5043 0.014 -0.0066,2-1,3-2|C 0.0657 -0.0164 0.016|C -1.2593 0.7302 -0.1704,5-1|C 1.3027 0.8343 -0.2387,4-1,5-1|C -2.4738 -0.15 0.0275,0-1,1-2,6-1|H 0.1002 -0.4252 1.0351,5-1|H 0.0784 -0.8889 -0.6515,5-1|H -1.3067 1.1434 -1.1841,6-1|H -1.3134 1.5539 0.5503,6-1|H 1.3494 1.6943 0.4372,7-1|H 1.3425 1.1959 -1.2712,7-1|H -4.4165 0.0050 0.086,0-1',
  '4-nitrobutyrohydrazide|C4H9N3O3|15480754|3d|19|18|O 1.9429 -1.3712 -0.0851|O -3.4441 -0.1773 -1.1422|O -3.446 -0.4512 1.044|N -2.9786 0.0219 -0.0067,1-1,2-2|N 3.1486 0.6114 0.0344|N 4.3696 -0.0274 -0.0346,4-1|C -0.56 -0.0524 0.0266|C 0.7508 0.7314 0.0593,6-1|C -1.7733 0.8616 0.1025,3-1,6-1|C 1.9901 -0.1468 0.0019,0-2,4-1,7-1|H -0.5955 -0.654 -0.8916,6-1|H -0.5764 -0.7696 0.8579,6-1|H 0.8009 1.327 0.979,7-1|H 0.7873 1.4251 -0.7896,7-1|H -1.796 1.585 -0.7189,8-1|H -1.8243 1.4011 1.0534,8-1|H 3.139 1.6243 0.1021,4-1|H 4.8644 0.3662 -0.8338,5-1|H 4.8979 0.2547 0.79,5-1',
  '4-nitrobutyronitrile|C4H6N2O2|12033572|3d|14|13|O 2.603 1.0115 -0.5969|O 2.6057 -1.1567 -0.2053|N 2.1423 -0.0119 -0.0621,0-1,1-2|N -3.7207 -0.148 -0.6803|C -0.2779 -0.0253 -0.0235|C 0.9751 0.1436 0.8232,2-1,4-1|C -1.5607 0.187 0.7813,4-1|C -2.7669 -3.0E-4 -0.0364,3-3,6-1|H -0.261 0.681 -0.8652,4-1|H -0.2907 -1.0277 -0.4732,4-1|H 1.0326 1.1373 1.2788,5-1|H 1.0452 -0.6136 1.6105,5-1|H -1.584 -0.5131 1.6246,6-1|H -1.5641 1.1976 1.2064,6-1',
  '4-phosphinobutan-1-ol|C4H11OP|20439261|3d|17|16|P 3.4192 -0.3007 -0.0024|O -3.1339 0.1933 0.0020|C 0.5881 -0.3376 0.0070|C -0.7481 0.4088 -0.0029,2-1|C 1.8011 0.5923 3.0E-4,0-1,2-1|C -1.9265 -0.5561 -0.0040,1-1,3-1|H 0.6315 -1.002 -0.8661,2-1|H 0.6285 -0.986 0.8921,2-1|H -0.8175 1.0703 0.8695,3-1|H -0.8102 1.0622 -0.8819,3-1|H 1.7659 1.2376 -0.8844,4-1|H 1.7694 1.2456 0.8793,4-1|H -1.9094 -1.1946 0.8849,5-1|H -1.913 -1.1882 -0.8976,5-1|H 3.3698 -0.7659 1.333,0-1|H 4.2414 0.8176 0.2731,0-1|H -3.8663 -0.4463 0.0012,1-1',
  '4-phosphinobutylphosphine|C4H12P2|10986207|3d|18|17|P -3.4947 -0.2653 -0.01|P 3.4865 0.2394 -0.0102|C -0.6629 -0.3449 -0.0042|C 0.6877 0.383 -0.0036,2-1|C -1.8631 0.6015 0.0139,0-1,2-1|C 1.8463 -0.6138 0.0141,1-1,3-1|H -0.7172 -0.9911 -0.8901,2-1|H -0.7099 -1.01 0.8682,2-1|H 0.7516 1.0254 -0.891,3-1|H 0.7434 1.0421 0.8721,3-1|H -1.8185 1.2691 -0.8537,4-1|H -1.8223 1.2313 0.9094,4-1|H 1.7907 -1.2411 0.9103,5-1|H 1.7873 -1.2758 -0.8566,5-1|H -3.2246 -1.1987 1.0187,0-1|H -3.2195 -1.1511 -1.0788,0-1|H 4.281 -0.8921 0.291,1-1|H 3.45 0.7365 1.3143,1-1',
  '4-phosphinobutyric acid|C4H9O2P|21290983|3d|16|15|P -3.656 -0.429 0.0112|O 2.812 0.6552 -0.0215|O 1.7094 -1.3318 0.0029|C -0.8353 -0.1426 -0.0274|C 0.4282 0.7154 0.0441,3-1|C -2.1498 0.6407 -0.0184,0-1,3-1|C 1.6914 -0.1079 0.0091,1-1,2-2,4-1|H -0.8275 -0.8458 0.8168,3-1|H -0.7937 -0.7652 -0.9316,3-1|H 0.4271 1.298 0.9717,4-1|H 0.4473 1.4044 -0.8075,4-1|H -2.197 1.2874 -0.9015,5-1|H -2.1806 1.2924 0.8618,5-1|H -3.568 -0.8999 -1.3202,0-1|H -4.6022 0.586 -0.2654,0-1|H 3.6264 0.109 -0.047,1-1',
  '4-phosphinooxybutan-1-ol|C4H11O2P|20676883|3d|18|17|P 3.8295 0.2945 0.0152|O 2.3903 -0.4527 8.0E-4,0-1|O -3.6669 0.3547 0.0069|C -0.0041 -0.4722 -0.02|C -1.2724 0.3739 -0.0132,3-1|C 1.2484 0.3926 -0.0069,1-1,3-1|C -2.5248 -0.4907 0.0171,2-1,4-1|H 0.0124 -1.1251 -0.9015,3-1|H 0.0097 -1.1416 0.8493,3-1|H -1.2771 1.0462 0.854,4-1|H -1.2996 1.0242 -0.8964,4-1|H 1.2445 1.0289 0.888,5-1|H 1.2592 1.0343 -0.8978,5-1|H -2.5688 -1.1451 -0.8594,6-1|H -2.5538 -1.105 0.9225,6-1|H -4.4491 -0.2227 0.0266,2-1|H 3.8322 0.7008 1.3709,0-1|H 4.6415 -0.8433 0.2345,0-1',
  '4-phosphinophosphinylidenebutyric acid|C4H8O2P2|21062281|3d|16|15|P 2.873 0.5646 -0.6666|P 4.4165 -0.6945 0.205,0-1|O -3.1337 -1.1219 -0.1971|O -2.6855 1.086 0.0818|C 0.125 0.6319 0.2677|C -0.8474 -0.5139 0.0012,4-1|C 1.5454 0.115 0.335,0-2,4-1|C -2.2934 -0.0672 -0.0269,2-1,3-2,5-1|H -0.1034 1.0998 1.2322,4-1|H 0.0362 1.4014 -0.5068,4-1|H -0.6154 -0.9788 -0.964,5-1|H -0.7422 -1.2754 0.7829,5-1|H 1.7325 -0.6287 1.1294,6-1|H -4.0732 -0.8406 -0.2188,2-1|H 3.6892 -1.9076 0.2499,1-1|H 4.1802 -0.3938 1.5675,1-1',
  '4-phosphorosobut-1-ene|C4H7OP|21304190|3d|13|12|P -2.094 0.5843 0.2004|O -3.0037 -0.5468 0.056,0-2|C 0.691 0.6323 -0.0985|C -0.5177 -0.2955 -0.2043,0-1,2-1|C 1.9628 -0.1002 -0.4129,2-1|C 2.9617 -0.2742 0.4594,4-2|H 0.5922 1.4681 -0.8029,2-1|H 0.7426 1.0748 0.9048,2-1|H -0.5903 -0.7053 -1.2189,3-1|H -0.3996 -1.1423 0.4826,3-1|H 2.0719 -0.5025 -1.4168,4-1|H 3.8581 -0.8104 0.1679,5-1|H 2.9048 0.1104 1.4717,5-1',
  '4-phosphorosobut-1-yne|C4H5OP|20696990|3d|11|10|P 2.1486 -0.5617 -1.0E-4|O 2.9775 0.6387 0.0129,0-2|C -0.648 -0.7491 0.0043|C 0.4939 0.2631 -0.0262,0-1,2-1|C -1.9525 -0.0709 0.0046,2-1|C -3.0194 0.4798 0.0045,4-3|H 0.4192 0.8859 -0.926,3-1|H 0.4185 0.9362 0.8368,3-1|H -0.5875 -1.4173 -0.8638,2-1|H -0.5718 -1.3833 0.8964,2-1|H -3.9657 0.9685 0.0044,5-1',
  'N\',2-dicyanoacetamidine|C4H4N4|10996981|3d|12|11|N 0.6759 -2.29 -0.1539|N -1.1771 -0.7743 -0.4341|N 2.1367 1.5378 -0.5233|N -2.1054 1.4763 0.1396|C 0.6698 -0.0865 0.9305|C -0.0179 -1.1163 0.0471,0-1,1-2,4-1|C 1.4885 0.8199 0.118,2-3,4-1|C -1.6705 0.4332 -0.1239,1-1,3-3|H 1.3383 -0.6287 1.6131,4-1|H -0.0131 0.4517 1.593,4-1|H 0.2919 -3.0274 -0.7351,0-1|H 1.587 -2.4552 0.2603,0-1',
  'N\',2-dihydroxybutyramidine|C4H10N2O2|21937318|3d|18|17|O 0.8523 -1.9274 -0.2338|O -2.4443 0.5162 -0.7069|N -1.1617 0.1591 1.552|N -1.1389 0.0346 -0.842,1-1|C 0.8482 -0.6269 0.3374,0-1|C 1.788 0.2629 -0.4767,4-1|C 1.8477 1.6915 0.0411,5-1|C -0.5912 -0.11 0.3289,2-1,3-2,4-1|H 1.2144 -0.7074 1.367,4-1|H 2.7947 -0.173 -0.4587,5-1|H 1.4913 0.2699 -1.533,5-1|H 0.8832 2.1983 -0.0596,6-1|H 2.5857 2.2661 -0.5277,6-1|H 2.1417 1.714 1.0953,6-1|H 0.3452 -2.5083 0.359,0-1|H -0.6587 0.022 2.4222,2-1|H -2.1117 0.5085 1.6177,2-1|H -2.7268 0.5768 -1.6351,1-1',
  'N\',3-dihydroxy-2-methyl-propionamidine|C4H10N2O2|43368886|3d|18|17|O -1.6901 -1.6991 -0.0545|O 2.4962 -0.3466 -0.6834|N 1.0996 -0.3068 1.5299|N 1.1785 0.0968 -0.8295,1-1|C -0.8978 0.5391 0.3466|C -1.7621 -0.3622 -0.5363,0-1,4-1|C -0.9928 1.9978 -0.0935,4-1|C 0.5685 0.081 0.3206,2-1,3-2,4-1|H -1.2579 0.461 1.3805,4-1|H -1.4244 -0.3541 -1.5781,5-1|H -2.8088 -0.0421 -0.5052,5-1|H -0.6881 2.126 -1.138,6-1|H -0.344 2.6319 0.5203,6-1|H -2.0192 2.3658 0.0060,6-1|H 0.5587 -0.2915 2.3879,2-1|H 2.061 -0.623 1.5974,2-1|H -2.2543 -2.2408 -0.6323,0-1|H 2.825 -0.2849 -1.5961,1-1',
  'N\',3-dihydroxybutyramidine|C4H10N2O2|19773565|3d|18|17|O -1.7956 1.2 -0.5134|O 1.2967 -1.7663 -0.1782|N 1.3825 1.7702 0.1629|N 1.8913 -0.5148 -0.3633,1-1|C -1.2899 -0.1097 -0.2607,0-1|C -0.1698 -0.0379 0.7788,4-1|C -2.4494 -0.9592 0.2391,4-1|C 1.1343 0.4177 0.1348,2-1,3-2,5-1|H -0.9214 -0.5137 -1.2102,4-1|H -0.4364 0.7083 1.5403,5-1|H -0.0505 -0.9754 1.3319,5-1|H -2.8757 -0.5402 1.1575,6-1|H -2.1323 -1.9878 0.4364,6-1|H -3.2573 -0.9825 -0.5003,6-1|H -2.4839 1.1234 -1.1963,0-1|H 0.7294 2.429 0.5736,2-1|H 2.2323 2.1517 -0.2386,2-1|H 1.9513 -2.3561 -0.5888,1-1',
  'N\',4-dihydroxybutyramidine|C4H10N2O2|43165093|3d|18|17|O 3.624 -0.3207 -0.6138|O -3.1023 -0.7108 -0.4068|N -1.6025 1.4444 -0.3873|N -1.8615 -0.8624 0.219,1-1|C 1.2798 -0.0592 -0.2003|C 0.1828 0.2514 0.8141,4-1|C 2.6794 0.0014 0.3988,0-1,4-1|C -1.1998 0.256 0.1762,2-1,3-2,5-1|H 1.1125 -1.0517 -0.6385,4-1|H 1.2195 0.6378 -1.0461,4-1|H 0.1982 -0.4909 1.6212,5-1|H 0.36 1.2318 1.272,5-1|H 2.7846 -0.719 1.216,6-1|H 2.899 1.0052 0.7758,6-1|H -1.0114 2.2689 -0.3806,2-1|H -2.5088 1.5283 -0.835,2-1|H 4.5055 -0.2749 -0.2059,0-1|H -3.482 -1.6 -0.3049,1-1',
  'N\',N\'-dihydroxyoxamide|C2H4N2O4|20397267|3d|12|11|O 0.9078 -1.6698 0.0015|O 2.4658 0.1898 -0.0366|O 0.1491 1.8034 0.0364|O -1.7504 -0.3166 1.1314|N 1.1504 -0.2924 -0.0052,0-1,1-1|N -1.7805 -0.2441 -1.1972|C 0.1076 0.5809 0.0186,2-2,4-1|C -1.2498 -0.0513 0.0511,3-2,5-1,6-1|H -1.2848 0.0167 -2.0437,5-1|H -2.6983 -0.6598 -1.3167,5-1|H 1.5226 -1.9541 -0.6955,0-1|H 2.8987 -0.4634 0.5384,1-1',
  'N\',N\'-dimethylacetohydrazide|C4H10N2O|80385|3d|17|16|O -1.3974 -0.3265 -1.2707|N 1.1572 -0.0477 -0.1911|N -0.0112 0.1531 0.5374,1-1|C 1.9536 1.1779 -0.2032,1-1|C 1.9191 -1.1544 0.3839,1-1|C -1.2305 -0.0114 -0.0947,0-2,2-1|C -2.3908 0.2089 0.8384,5-1|H 0.0657 0.4037 1.519,2-1|H 1.3876 1.9984 -0.6591,3-1|H 2.8575 1.0435 -0.8076,3-1|H 2.254 1.4887 0.8045,3-1|H 2.8223 -1.3471 -0.2055,4-1|H 1.3276 -2.077 0.3665,4-1|H 2.2176 -0.9594 1.4208,4-1|H -2.5628 -0.7 1.4212,6-1|H -3.2877 0.443 0.2581,6-1|H -2.19 1.0428 1.5171,6-1',
  'N\',N\'-dimethyloxamide|C4H8N2O2|21718270|3d|16|15|O 0.0355 -1.8113 0.0197|O -1.7742 0.3494 1.1349|N 1.1733 0.2449 -0.0026|N -1.8009 0.3006 -1.1949|C 1.056 1.7 -0.0015,2-1|C 2.5295 -0.2824 -0.0269,2-1|C 0.058 -0.5861 0.0184,0-2,2-1|C -1.2771 0.085 0.0528,1-2,3-1,6-1|H 1.6114 2.0909 0.8567,4-1|H 0.0305 2.0641 0.0598,4-1|H 1.5061 2.0818 -0.923,4-1|H 3.0336 0.0772 -0.9282,5-1|H 2.5218 -1.3755 -0.0317,5-1|H 3.0627 0.0688 0.8609,5-1|H -1.31 0.0343 -2.0425,3-1|H -2.7075 0.7406 -1.3125,3-1',
  'N\'-(1-cyanovinyl)formamidine|C4H5N3|565176|3d|12|11|N 0.7229 -0.1722 0.5933|N 2.8528 0.6217 -0.0947|N -2.3573 1.2477 -0.0933|C -0.5019 -0.54 0.1237,0-1|C 1.5692 0.207 -0.3074,0-2,1-1|C -0.7597 -1.8079 -0.2248,3-2|C -1.526 0.4438 0.0033,2-3,3-1|H 1.3173 0.2318 -1.3838,4-1|H 3.4542 0.9035 -0.8616,1-1|H 3.2444 0.6591 0.8401,1-1|H 0.0012 -2.5781 -0.1419,5-1|H -1.7319 -2.1127 -0.6,5-1',
  'N\'-(1-hydroxyethyl)formamidine|C3H8N2O|21569071|3d|14|13|O 1.3398 1.3235 -0.1562|N -0.3069 -0.5085 -0.1498|N -2.6947 -0.0602 -0.0995|C 0.9669 0.0344 0.3326,0-1,1-1|C 2.064 -0.9337 -0.0952,3-1|C -1.3691 0.1445 0.168,1-2,2-1|H 0.9482 0.0852 1.4283,3-1|H 2.138 -0.9797 -1.1878,4-1|H 1.8691 -1.9447 0.2767,4-1|H 3.0407 -0.6064 0.2772,4-1|H -1.2635 1.0599 0.7779,5-1|H 2.183 1.5653 0.2638,0-1|H -3.4101 0.5733 0.2411,2-1|H -3.002 -0.8548 -0.6498,2-1',
  'N\'-(1-hydroxyethyl)oxamide|C4H8N2O3|22643698|3d|17|16|O -2.6791 -1.2096 0.1255|O 0.5616 1.2848 1.1139|O 2.5618 0.5941 -0.8179|N -0.5377 -0.3498 -0.1598|N 2.1006 -1.4716 0.1539|C -1.9043 -0.0216 0.1901,0-1,3-1|C -2.497 1.0004 -0.7649,5-1|C 0.5432 0.34 0.3412,1-2,3-1|C 1.851 -0.1668 -0.182,2-2,4-1,7-1|H -1.9355 0.3616 1.2157,5-1|H -0.3865 -1.1097 -0.8164,3-1|H -2.4988 0.6205 -1.793,6-1|H -1.9316 1.9374 -0.7482,6-1|H -3.5388 1.2128 -0.5024,6-1|H -2.2014 -1.883 0.6387,0-1|H 1.4468 -2.0259 0.6976,4-1|H 2.9581 -1.9311 -0.1342,4-1',
  'N\'-(2,2-dihydroxyethyl)oxamide|C4H8N2O4|19693144|3d|18|17|O -2.1051 -1.2811 0.3794|O -2.6329 0.9048 1.0648|O 0.7486 -1.3835 -0.9248|O 2.4139 -0.5843 1.2631|N -0.1288 0.7274 -0.3906|N 2.7144 1.1733 -0.2347|C -1.4303 0.5989 -1.0035,4-1|C -2.4658 0.0278 -0.0416,0-1,1-1,6-1|C 0.8142 -0.2746 -0.4187,2-2,4-1|C 2.0718 0.0912 0.3066,3-2,5-1,8-1|H -1.7231 1.6024 -1.3287,6-1|H -1.3345 -0.0499 -1.8809,6-1|H -3.4225 -0.0361 -0.5739,7-1|H 0.0842 1.5958 0.092,4-1|H -2.9277 -1.7449 0.6102,0-1|H -3.5356 0.7734 1.401,1-1|H 2.3534 1.6696 -1.0433,5-1|H 3.5831 1.5175 0.1605,5-1',
  'N\'-(2-aminoethyl)acetamidine|C4H11N3|22959514|3d|18|17|N -0.3436 0.6364 -0.0122|N 3.2524 -0.2917 0.0193|N -2.7491 0.6854 0.0171|C 0.8064 -0.2586 -0.0191,0-1|C 2.0804 0.5739 -0.0035,1-1,3-1|C -1.5122 0.0842 -0.0024,0-2,2-1|C -1.5342 -1.4297 7.0E-4,5-1|H 0.8238 -0.8776 -0.9242,3-1|H 0.8206 -0.8994 0.8708,3-1|H 2.1197 1.2239 -0.8851,4-1|H 2.0952 1.2239 0.8786,4-1|H -1.0773 -1.8335 0.9079,6-1|H -2.5703 -1.7873 -0.0073,6-1|H -1.0622 -1.8409 -0.8951,6-1|H 4.0954 0.2795 -0.0199,1-1|H 3.2648 -0.8764 -0.8154,1-1|H -3.6119 0.152 0.0289,2-1|H -2.8341 1.6963 0.0217,2-1',
  'N\'-(2-aminoethyl)formamidine|C3H9N3|19863746|3d|15|14|N -3.0322 0.2428 0.0166|N 0.6369 -0.3739 -0.0085|N 3.0468 -0.0725 0.0125|C -1.7896 -0.5179 -0.0027,0-1|C -0.5925 0.4219 -0.019,1-1,3-1|C 1.7306 0.2995 0.0011,1-2,2-1|H -0.6234 1.0511 -0.9177,4-1|H -0.622 1.0775 0.8609,4-1|H -1.7706 -1.1706 -0.8828,3-1|H -1.7486 -1.1643 0.8811,3-1|H -3.8226 -0.3994 -0.0241,0-1|H -3.0928 0.8236 -0.8188,0-1|H 1.6729 1.4034 1.0E-4,5-1|H 3.7938 0.614 0.0197,2-1|H 3.3153 -1.0506 0.0154,2-1',
  'N\'-(2-aminoethyl)oxamide|C4H9N3O2|43315752|3d|18|17|O 0.542 1.4411 -0.7235|O 2.954 0.4454 0.455|N -0.2643 -0.2765 0.6587|N -3.8759 -0.0238 -0.2112|N 2.0736 -1.4732 -0.5289|C -1.642 0.1426 0.7691,2-1|C -2.4934 -0.4669 -0.335,3-1,5-1|C 0.6728 0.4166 -0.073,0-2,2-1|C 2.0333 -0.2052 -0.0113,1-2,4-1,7-1|H -1.6816 1.2374 0.7275,5-1|H -1.9966 -0.1746 1.7559,5-1|H -2.4515 -1.561 -0.2858,6-1|H -2.1085 -0.1726 -1.3177,6-1|H 0.014 -1.123 1.1468,2-1|H -4.2532 -0.3217 0.6876,3-1|H -4.4427 -0.4807 -0.9245,3-1|H 1.2496 -1.9316 -0.9051,4-1|H 2.9397 -2.0012 -0.553,4-1',
  'N\'-(2-hydroxyethyl)acetamidine|C4H10N2O|10034591|3d|17|16|O 2.5782 0.7127 -0.5357|N -0.1042 0.3864 0.248|N -2.4126 1.0414 0.0681|C 0.7995 -0.751 0.1334,1-1|C 2.2188 -0.2887 0.4074,0-1,3-1|C -1.3563 0.1618 0.0192,1-2,2-1|C -1.7233 -1.2625 -0.3404,5-1|H 0.5668 -1.5342 0.8627,3-1|H 0.7885 -1.1598 -0.8834,3-1|H 2.9233 -1.1201 0.3111,4-1|H 2.316 0.1345 1.4125,4-1|H -1.2501 -1.5729 -1.2754,6-1|H -1.4843 -1.9549 0.4708,6-1|H -2.8046 -1.3396 -0.5025,6-1|H -3.3663 0.7559 -0.1269,2-1|H -2.2646 2.0164 0.3058,2-1|H 1.9388 1.44 -0.4466,0-1',
  'N\'-(2-hydroxyethyl)acetohydrazide|C4H10N2O2|22182366|3d|18|17|O 3.7425 -0.1728 -0.5426|O -2.0643 1.3171 -0.2581|N 0.273 0.1329 0.6868|N -0.8772 -0.5785 0.3877,2-1|C 1.3882 -0.353 -0.1143,2-1|C 2.6809 0.3595 0.239,0-1,4-1|C -1.9863 0.1043 -0.0762,1-2,3-1|C -3.1568 -0.8095 -0.3222,6-1|H 1.1824 -0.2091 -1.1829,4-1|H 1.5275 -1.433 0.0277,4-1|H 2.9308 0.2186 1.2961,5-1|H 2.6053 1.433 0.0352,5-1|H 0.4681 -0.0204 1.6756,2-1|H -0.8808 -1.581 0.5498,3-1|H -3.6734 -0.9966 0.623,7-1|H -3.8477 -0.3371 -1.0262,7-1|H -2.8245 -1.7604 -0.7487,7-1|H 4.5504 0.306 -0.2903,0-1',
  'N\'-(2-hydroxyethyl)formamidine|C3H8N2O|17878478|3d|14|13|O -2.249 -0.9318 0.1803|N 0.4156 -0.0864 -0.2168|N 2.8197 -0.3967 -0.0659|C -0.6271 0.8344 0.2444,1-1|C -1.9693 0.3779 -0.297,0-1,3-1|C 1.6102 0.2026 0.155,1-2,2-1|H -0.6571 0.8291 1.3408,3-1|H -0.4213 1.8541 -0.1009,3-1|H -1.9604 0.3512 -1.3915,4-1|H -2.7654 1.05 0.0374,4-1|H 1.7673 1.1004 0.7804,5-1|H -3.1139 -1.1886 -0.1825,0-1|H 3.6792 -0.0176 0.3173,2-1|H 2.8924 -1.2423 -0.6212,2-1',
  'N\'-(2-hydroxyethyl)oxamide|C4H8N2O3|5249043|3d|17|16|O 2.8556 1.184 0.1315|O -0.6852 -1.4783 0.8537|O -2.8615 -0.1623 -0.4615|N 0.4363 -0.0712 -0.6539|N -1.6449 1.6401 0.3715|C 1.712 -0.747 -0.6961,3-1|C 2.6444 -0.2008 0.3734,0-1,5-1|C -0.6184 -0.5098 0.1139,1-2,3-1|C -1.8385 0.3454 -0.0326,2-2,4-1,7-1|H 2.127 -0.5713 -1.6939,5-1|H 1.5598 -1.8219 -0.5559,5-1|H 3.6129 -0.7076 0.3345,6-1|H 2.2277 -0.3193 1.3788,6-1|H 0.3219 0.7627 -1.2229,3-1|H 1.9904 1.6248 0.1839,0-1|H -0.7522 1.9699 0.7247,4-1|H -2.3975 2.3194 0.3297,4-1',
  'N\'-(3-aminopropyl)formamidine|C4H11N3|17878475|3d|18|17|N 3.2824 0.6909 -0.1263|N -0.9615 0.0365 -0.21|N -3.2875 0.7211 -0.0689|C 1.3384 -0.7966 -0.2615|C 1.9128 0.4901 0.3335,0-1,3-1|C -0.0893 -1.0638 0.204,1-1,3-1|C -2.1953 -0.0782 0.1293,1-2,2-1|H 1.9677 -1.6498 0.0204,3-1|H 1.3541 -0.733 -1.3573,3-1|H 1.3114 1.3575 0.0416,4-1|H 1.9078 0.4327 1.4272,4-1|H -0.4359 -2.0058 -0.2378,5-1|H -0.1051 -1.1724 1.2955,5-1|H 3.6353 1.5745 0.2388,0-1|H 3.2947 0.7761 -1.1419,0-1|H -2.5078 -0.9747 0.6952,6-1|H -4.2051 0.4641 0.2791,2-1|H -3.2107 1.5988 -0.5713,2-1',
  'N\'-(cyanomethyl)-N-methylene-formamidine|C4H5N3|22952789|3d|12|11|N -0.0212 -0.2043 -0.0057|N 2.2478 -0.5228 -0.0039|N -3.3584 -0.5013 0.0041|C -1.0821 0.7991 -0.0024,0-1|C 1.1603 0.3097 0.0016,0-2,1-1|C -2.3495 0.0721 6.0E-4,2-3,3-1|C 3.4032 0.0476 0.0057,1-2|H -1.0197 1.4346 -0.8933,3-1|H -1.0157 1.4346 0.8883,3-1|H 1.3146 1.405 0.0105,4-1|H 4.3147 -0.5702 0.0020,6-1|H 3.5467 1.1415 0.0179,6-1',
  'N\'-(cyanomethyl)acetamidine|C4H7N3|11240435|3d|14|13|N -0.1955 0.4647 -0.0086|N -2.538 1.0149 0.0057|N 3.1518 0.3822 0.0059|C -1.4536 0.1687 -0.0038,0-2,1-1|C -1.7913 -1.3072 0.0051,3-1|C 0.7423 -0.6507 -0.0049,0-1|C 2.0843 -0.0727 6.0E-4,2-3,5-1|H -1.4146 -1.8093 -0.8898,4-1|H -1.425 -1.794 0.9126,4-1|H -2.879 -1.4419 -8.0E-4,4-1|H 0.6499 -1.2694 -0.9039,5-1|H 0.6441 -1.2707 0.8926,5-1|H -3.4931 0.6732 0.0138,1-1|H -2.41 2.0212 0.0058,1-1',
  'N\'-(cyanomethyl)formamidine|C3H5N3|20649662|3d|11|10|N -0.5146 0.2159 -0.0059|N -2.9374 0.3875 0.0015|N 2.8224 0.4961 0.0019|C 0.539 -0.7918 -5.0E-4,0-1|C -1.72 -0.2359 0.0026,0-2,1-1|C 1.8105 -0.0718 3.0E-4,2-3,3-1|H 0.4703 -1.4294 -0.8891,3-1|H 0.4668 -1.4247 0.8911,3-1|H -1.8761 -1.3301 0.013,4-1|H -3.8047 -0.1388 0.0088,1-1|H -3.0085 1.3992 -0.0076,1-1',
  'N\'-(cyanomethyl)oxamide|C4H5N3O2|43315949|3d|14|13|O -0.5358 1.2657 1.0343|O -2.9362 0.3512 -0.2304|N 0.3066 0.0615 -0.7963|N -1.8078 -1.6486 0.1595|N 3.3254 -0.705 0.6069|C 1.6269 0.6425 -0.8679,2-1|C -0.6262 0.4358 0.1437,0-2,2-1|C -1.9252 -0.2934 -0.0050,1-2,3-1,6-1|C 2.5723 -0.1098 -0.045,4-3,5-1|H 0.068 -0.6595 -1.4716,2-1|H 1.5779 1.6855 -0.5383,5-1|H 1.9326 0.6289 -1.9184,5-1|H -0.9177 -2.096 0.3545,3-1|H -2.6176 -2.256 0.0908,3-1',
  'N\'-(dichloromethyl)formamidine|C2H4Cl2N2|11435126|3d|10|9|Cl -2.0842 -1.271 0.0693|Cl -1.5436 1.5814 0.1267|N 0.3435 -0.2883 0.3288|N 2.7532 -0.0665 0.0972|C -0.9064 -0.0043 -0.3642,0-1,1-1,2-1|C 1.4375 0.0487 -0.2578,2-2,3-1|H -0.8046 -0.015 -1.4542,4-1|H 1.3782 0.5366 -1.2475,5-1|H 3.4983 0.2648 -0.5065,3-1|H 3.0234 -0.4892 0.9786,3-1',
  'N\'-(dimethylamino)-N-hydroxy-acetamidine|C4H11N3O|19077483|3d|19|18|O 2.6172 1.1218 -0.0567|N -1.3986 0.0176 0.0127|N -0.136 0.5184 -0.0244,1-1|N 2.1645 -0.1771 -0.0030,0-1|C 0.8012 -0.3874 0.0225,2-2,3-1|C -2.1838 0.4923 1.1553,1-1|C -2.1724 0.2354 -1.2155,1-1|C 0.308 -1.821 0.109,4-1|H -2.3594 1.573 1.1068,5-1|H -1.657 0.2762 2.0916,5-1|H -3.15 -0.0212 1.2093,5-1|H -1.632 -0.1684 -2.0789,6-1|H -2.3527 1.3009 -1.3968,6-1|H -3.1353 -0.2851 -1.1704,6-1|H -0.2691 -2.0967 -0.779,7-1|H -0.2749 -1.9868 1.0204,7-1|H 1.1675 -2.499 0.1533,7-1|H 2.8611 -0.9123 0.0442,3-1|H 3.1248 1.1208 -0.8859,0-1',
  'N\'-(dimethylamino)-N-methylimino-formamidine|C4H10N4|11126221|3d|18|17|N 1.9002 0.0099 -0.2308|N 0.7509 -0.3373 0.406,0-1|N -1.5382 -0.2197 0.3106|N -2.4445 0.2294 -0.4189,2-2|C 2.4533 1.3157 0.1517,0-1|C 2.9556 -1.0012 -0.1239,0-1|C -0.3076 0.058 -0.2239,1-2,2-1|C -3.7698 -0.0547 0.1293,3-1|H 1.7085 2.1055 0.0038,4-1|H 3.3163 1.5742 -0.4717,4-1|H 2.7594 1.3308 1.2038,4-1|H 3.8165 -0.7404 -0.7493,5-1|H 2.5867 -1.9697 -0.4797,5-1|H 3.2944 -1.1259 0.9108,5-1|H -0.2469 0.6123 -1.182,6-1|H -3.8957 0.409 1.1133,7-1|H -3.9366 -1.1336 0.2153,7-1|H -4.5326 0.3546 -0.5394,7-1',
  'N\'-(dimethylamino)acetohydrazide|C4H11N3O|17965628|3d|19|18|O -1.9891 1.0225 -0.8132|N 1.7736 -0.2631 0.2587|N 0.5687 0.5316 0.1742,1-1|N -0.5452 -0.2152 0.5279,2-1|C 1.9191 -1.0139 -0.9925,1-1|C 2.9105 0.6455 0.4257,1-1|C -1.772 0.1101 -0.0191,0-2,3-1|C -2.8657 -0.8176 0.4383,6-1|H 0.615 1.2894 0.8559,2-1|H 1.0922 -1.7213 -1.1253,4-1|H 2.8371 -1.6124 -0.9717,4-1|H 1.9564 -0.3603 -1.8727,4-1|H 2.8291 1.1986 1.3688,5-1|H 2.9944 1.371 -0.3927,5-1|H 3.847 0.0786 0.4785,5-1|H -0.416 -0.9889 1.1721,3-1|H -2.7294 -1.0924 1.4882,7-1|H -3.834 -0.3204 0.3337,7-1|H -2.8527 -1.7209 -0.1773,7-1',
  'N\'-(dimethylamino)formamidine|C3H9N3|20164748|3d|15|14|N -0.883 -0.0123 0.2272|N 0.2932 -0.2916 -0.3938,0-1|N 2.6337 -0.0476 -0.0601|C -1.4564 1.3025 -0.0895,0-1|C -1.9097 -1.0379 0.0229,0-1|C 1.3222 0.0869 0.2933,1-2,2-1|H -0.7358 2.098 0.1306,3-1|H -2.3434 1.5013 0.522,3-1|H -1.7317 1.3775 -1.1475,3-1|H -1.5276 -2.019 0.3271,4-1|H -2.2147 -1.103 -1.0276,4-1|H -2.7947 -0.8379 0.6368,4-1|H 1.2249 0.5769 1.2796,5-1|H 3.3825 0.279 0.5414,2-1|H 2.8992 -0.4786 -0.9389,2-1',
  'N\'-(ethylamino)acetamidine|C4H11N3|12530750|3d|18|17|N 0.7964 0.1288 -0.1793|N -0.3239 -0.6234 -0.1397,0-1|N -1.597 1.4158 0.0738|C 2.0209 -0.5484 0.2123,0-1|C 3.235 0.3352 -0.0194,3-1|C -1.4276 0.052 -0.0071,1-2,2-1|C -2.7038 -0.7599 0.0595,5-1|H 1.9714 -0.831 1.2701,3-1|H 2.1402 -1.4691 -0.3706,3-1|H 4.1483 -0.1932 0.2721,4-1|H 3.327 0.6117 -1.0752,4-1|H 3.1739 1.2551 0.5718,4-1|H 0.6941 0.9894 0.3558,0-1|H -2.4873 -1.8315 0.0316,6-1|H -3.2353 -0.528 0.9869,6-1|H -3.3411 -0.5025 -0.7915,6-1|H -0.8216 2.0632 -0.0062,2-1|H -2.519 1.8271 0.1779,2-1',
  'N\'-(methoxymethyl)oxamide|C4H8N2O3|21710788|3d|17|16|O -2.405 -0.096 -0.5716|O 0.4821 -1.2382 1.0366|O 2.4924 -0.8105 -0.9595|N -0.2899 0.7095 -0.0187|N 2.5425 1.2027 0.2101|C -1.6742 0.6466 0.397,0-1,3-1|C 0.6353 -0.2417 0.3483,1-2,3-1|C 1.9966 0.0205 -0.2165,2-2,4-1,6-1|C -3.7798 -0.1929 -0.2257,0-1|H -2.0515 1.6725 0.454,5-1|H -1.7406 0.1613 1.3766,5-1|H -0.0073 1.4756 -0.623,3-1|H -4.291 -0.768 -1.0023,8-1|H -4.2324 0.802 -0.172,8-1|H -3.8985 -0.7132 0.7297,8-1|H 2.0528 1.8296 0.8407,4-1|H 3.4657 1.4928 -0.0948,4-1',
  'N\'-(methyleneamino)formamidine|C2H5N3|9605218|3d|10|9|N -2.3381 0.1565 0|N 0.0294 0.3772 0|N 1.1424 -0.4561 0,1-1|C -1.0595 -0.3192 0,0-1,1-2|C 2.2258 0.2416 0,2-2|H -1.0436 -1.4238 0,3-1|H -3.1376 -0.4681 -3.0E-4,0-1|H -2.528 1.1527 -2.0E-4,0-1|H 3.2027 -0.2663 0,4-1|H 2.2379 1.3453 0,4-1',
  'N\'-[(E)-aminomethyleneamino]-N,N-dimethyl-formamidine|C4H10N4|21694847|3d|18|17|N 2.0347 -0.0315 0.0728|N -0.3468 0.3282 0.0015|N -1.5018 -0.4453 0.0381,1-1|N -3.8536 -0.1034 -0.0307|C 2.4074 1.3726 -0.0264,0-1|C 3.1047 -1.0051 -0.0949,0-1|C 0.7072 -0.4197 0.0768,0-1,1-2|C -2.5518 0.3042 -0.0372,2-2,3-1|H 1.7478 1.9969 0.5855,4-1|H 2.3391 1.7066 -1.0666,4-1|H 3.4308 1.5419 0.3241,4-1|H 3.2847 -1.1844 -1.1594,5-1|H 2.8491 -1.9583 0.3799,5-1|H 4.0362 -0.6549 0.3619,5-1|H 0.6087 -1.5196 0.1379,6-1|H -2.4774 1.4035 -0.1179,7-1|H -4.6186 0.5598 -0.0946,3-1|H -4.0962 -1.0858 0.038,3-1',
  'N\'-[(Z)-2-nitrosovinyl]acetohydrazide|C4H7N3O2|11815375|3d|16|15|O 2.1608 -1.424 0.3076|O -3.9273 -0.5619 -0.1242|N 1.38 0.6672 -0.3448|N 0.0718 0.2509 -0.3689,2-1|N -2.7125 -0.419 -0.2929,1-2|C 2.3508 -0.2481 0.0069,0-2,2-1|C 3.7314 0.349 -0.0342,5-1|C -0.8755 0.8411 0.3996,3-1|C -2.1796 0.5449 0.451,4-1,7-2|H 1.5543 1.6276 -0.6209,2-1|H -0.1703 -0.4925 -1.013,3-1|H 3.7154 1.3952 0.2846,6-1|H 4.12 0.2874 -1.0543,6-1|H 4.3892 -0.2073 0.6394,6-1|H -0.4907 1.6376 1.0302,7-1|H -2.8152 1.1143 1.125,8-1',
  'N\'-[1-(hydroxyamino)-2-keto-ethoxy]acetohydrazide|C4H9N3O4|21569809|3d|20|19|O -0.4964 -0.7174 0.0603|O -2.7884 2.0797 0.0078|O -2.8016 -1.9188 -0.3774|O 2.8693 1.35 -0.0115|N -1.7249 1.2569 -0.5422,1-1|N 0.6502 -0.1421 0.7514,0-1|N 1.8241 -0.7062 0.294,5-1|C -1.6382 0.0924 0.3365,0-1,4-1|C -2.8509 -0.7686 0.0485,2-2,7-1|C 2.8712 0.122 -0.061,3-2,6-1|C 4.0858 -0.648 -0.5063,9-1|H -1.6699 0.3639 1.4001,7-1|H -0.9186 1.8593 -0.3825,4-1|H 0.5099 -0.5224 1.6877,5-1|H -3.8291 -0.3103 0.2779,8-1|H 1.8804 -1.7183 0.2414,6-1|H 3.797 -1.5363 -1.0755,10-1|H 4.7059 -0.0139 -1.1459,10-1|H 4.6617 -0.9519 0.372,10-1|H -3.2998 2.242 -0.8029,1-1',
  'N\'-acetimidoylacetamidine|C4H9N3|11448202|3d|16|15|N -0.0906 -0.5603 -0.6088|N -2.4695 -0.2637 -0.3741|N 1.7162 -0.883 0.8033|C -1.149 -0.0457 -0.0552,0-2,1-1|C -0.9089 0.919 1.0853,3-1|C 1.1298 -0.1848 -0.1129,0-1,2-2|C 1.7721 1.0185 -0.7376,5-1|H -0.3802 1.8112 0.7403,4-1|H -0.3607 0.4399 1.9012,4-1|H -1.8641 1.257 1.5018,4-1|H 2.6041 0.6896 -1.3668,6-1|H 1.0599 1.5731 -1.3543,6-1|H 2.1613 1.6763 0.0446,6-1|H -3.2289 0.1914 0.121,1-1|H -2.7239 -0.8949 -1.1263,1-1|H 2.6278 -0.4722 1.0316,2-1',
  'N\'-acetyl-2-amino-acetohydrazide|C4H9N3O2|23554311|3d|18|17|O -1.0356 -0.7715 1.2612|O 1.612 1.4624 0.0481|N -0.174 -0.4501 -0.8684|N 1.1089 -0.7442 -0.4794,2-1|N -3.0235 1.0493 0.1914|C -2.5338 -0.129 -0.5089,4-1|C -1.1848 -0.4892 0.0732,0-2,2-1,5-1|C 1.9251 0.2771 -0.0367,1-2,3-1|C 3.3056 -0.2048 0.3194,7-1|H -2.4749 0.0674 -1.5837,5-1|H -3.2104 -0.9749 -0.3521,5-1|H -0.3115 -0.2171 -1.846,2-1|H 1.3998 -1.7131 -0.5557,3-1|H 3.9297 -0.2027 -0.5783,8-1|H 3.2732 -1.216 0.7349,8-1|H 3.7422 0.4622 1.0679,8-1|H -3.944 1.2971 -0.1695,4-1|H -2.4185 1.8445 -0.0118,4-1',
  'N\'-acetyl-2-hydroxy-acetohydrazide|C4H8N2O3|43558797|3d|17|16|O -3.4791 -0.0687 -0.4517|O -1.0697 1.1061 -0.7162|O 1.8267 -1.1544 -0.8284|N -0.1267 -0.251 0.9163|N 1.1108 0.3318 0.8077,3-1|C -1.1552 0.2035 0.1125,1-2,3-1|C -2.4388 -0.5556 0.3691,0-1,5-1|C 2.019 -0.19 -0.0912,2-2,4-1|C 3.3131 0.5783 -0.1181,7-1|H -0.2252 -0.9969 1.597,3-1|H -2.7265 -0.4348 1.4181,6-1|H -2.2797 -1.6164 0.1513,6-1|H 1.2923 1.1356 1.3995,4-1|H 3.5407 1.0015 0.8646,8-1|H 3.2349 1.3869 -0.8497,8-1|H 4.1284 -0.0928 -0.4021,8-1|H -4.2743 -0.59 -0.248,0-1',
  'N\'-acetylacetohydrazide|C4H8N2O2|72884|3d|16|15|O -2.0039 1.3004 0.3016|O 2.0098 -1.2964 0.308|N -0.5507 -0.415 -0.2871|N 0.5496 0.4047 -0.3038,2-1|C -1.7824 0.1235 0.0265,0-2,2-1|C 1.785 -0.1263 0.0074,1-2,3-1|C -2.885 -0.8989 -0.0311,4-1|C 2.8776 0.908 -0.0214,5-1|H -0.4086 -1.3879 -0.5388,2-1|H 0.4004 1.3775 -0.5518,3-1|H -3.7061 -0.5866 0.6203,6-1|H -3.2474 -0.9799 -1.0594,6-1|H -2.5297 -1.877 0.3057,6-1|H 3.8363 0.4202 -0.2185,7-1|H 2.6973 1.6462 -0.8081,7-1|H 2.9194 1.4142 0.9468,7-1',
  'N\'-allophanoyloxamide|C4H6N4O4|3018123|3d|18|17|O 0.8945 -1.5795 -0.1597|O -1.9647 -1.6247 -0.1806|O 3.6069 -0.8081 -0.0577|O -3.7099 0.3169 0.9973|N -0.5472 0.2435 0.0262|N 1.7363 0.5833 0.0772|N 3.8619 1.4625 0.1874|N -3.0079 1.4134 -0.9333|C 0.7122 -0.37 -0.0319,0-2,4-1,5-1|C -1.7539 -0.4292 -0.0522,1-2,4-1|C 3.1073 0.3094 0.0579,2-2,5-1,6-1|C -2.9355 0.4825 0.0693,3-2,7-1,9-1|H -0.5678 1.2534 0.1396,4-1|H 1.4602 1.5556 0.1787,5-1|H 3.4299 2.3754 0.2817,6-1|H 4.8758 1.4284 0.1915,6-1|H -2.3149 1.4686 -1.673,7-1|H -3.7668 2.0858 -0.969,7-1',
  'N\'-amidino-N,N-dimethyl-formamidine|C4H10N4|20314408|3d|18|17|N 1.777 -0.0712 0.0201|N -0.5538 0.485 0.2849|N -2.29 -1.1504 0.5562|N -2.5654 0.7982 -0.718|C 2.74 -1.0346 -0.4943,0-1|C 2.3045 1.2206 0.4364,0-1|C 0.4157 -0.2772 -0.1129,0-1,1-2|C -1.8279 0.0297 0.0276,1-1,2-1,3-2|H 2.952 -0.8275 -1.5479,4-1|H 2.3567 -2.0572 -0.4112,4-1|H 3.6803 -0.9944 0.0653,4-1|H 1.7147 1.6376 1.2595,5-1|H 2.2803 1.9236 -0.4022,5-1|H 3.3385 1.1388 0.7876,5-1|H 0.2019 -1.2352 -0.6221,6-1|H -3.2325 -1.4777 0.3738,2-1|H -1.7051 -1.7261 1.152,2-1|H -3.4877 0.3628 -0.8287,3-1',
  'N\'-amidinoacetamidine|C3H8N4|20603119|3d|15|14|N 0.083 0.8166 0.1279|N 2.4635 0.4455 0.1058|N -1.8013 -0.2672 1.125|N -1.6454 0.1343 -1.1814|C 1.1426 0.0699 0.0217,0-2,1-1|C 0.9033 -1.4053 -0.2154,4-1|C -1.1456 0.2063 0.0165,0-1,2-1,3-2|H 0.382 -1.5726 -1.1619,5-1|H 1.8581 -1.9381 -0.2804,5-1|H 0.3467 -1.852 0.613,5-1|H 3.2234 -0.2198 0.0111,1-1|H 2.7178 1.4143 0.2667,1-1|H -2.711 -0.7097 1.0531,2-1|H -1.3922 -0.1895 2.0497,2-1|H -2.5595 -0.3285 -1.1293,3-1',
  'N\'-amino-2,2-dichloro-acetamidine|C2H5Cl2N3|3296791|3d|12|11|Cl 1.876 -1.4603 -0.0685|Cl 1.8682 1.4686 -0.0478|N -0.4209 -0.0173 1.4708|N -1.3732 0 -0.7407|N -2.5867 0.0069 -0.157,3-1|C -0.3708 -0.0031 0.0915,2-1,3-2|C 1.0074 0.0052 -0.5482,0-1,1-1,5-1|H 0.9281 0.0128 -1.6392,6-1|H -1.3045 -0.0427 1.9674,2-1|H 0.4248 -0.0191 2.0314,2-1|H -3.2952 0.2142 -0.8584,4-1|H -2.6415 0.7362 0.5527,4-1',
  'N\'-amino-2-chloro-acetamidine|C2H6ClN3|5077960|3d|12|11|Cl 1.9338 -0.8512 -0.4794|N 0.0624 1.9193 -0.1242|N -1.3067 -0.0602 -0.2756|N -1.296 -1.3693 0.0402,2-1|C -0.2328 0.5879 0.0723,1-1,2-2|C 0.8393 -0.2265 0.7667,0-1,4-1|H 1.4343 0.4396 1.4013,5-1|H 0.496 -1.0339 1.4175,5-1|H 0.9417 2.326 0.1765,1-1|H -0.5974 2.5352 -0.5872,1-1|H -0.5957 -1.8558 -0.5205,3-1|H -2.192 -1.7765 -0.2247,3-1',
  'N\'-amino-2-chloro-propionamidine|C3H8ClN3|3658692|3d|15|14|Cl 1.7619 0.5678 1.3293|N -0.9748 -1.5771 0.2424|N -0.9541 0.8025 -0.1212|N -2.2988 0.7675 -0.0601,2-1|C 1.1526 -0.3822 -0.0509,0-1|C -0.374 -0.3561 0.0199,1-1,2-2,4-1|C 1.6872 0.1776 -1.3594,4-1|H 1.5163 -1.406 0.0829,4-1|H 2.7802 0.1181 -1.394,6-1|H 1.291 -0.39 -2.2083,6-1|H 1.4002 1.2249 -1.5047,6-1|H -0.4366 -2.4311 0.3433,1-1|H -1.9819 -1.6591 0.3279,1-1|H -2.6723 1.6597 -0.379,3-1|H -2.6693 0.0466 -0.6778,3-1',
  'N\'-amino-2-hydroxy-2-methyl-propionamidine|C4H11N3O|10351684|3d|19|18|O -1.1057 -1.535 -0.0429|N 0.806 1.6184 0.0090|N 1.3818 -0.7166 -0.0046|N 2.6741 -0.3386 0.0158,2-1|C -0.9703 -0.1194 0.0055,0-1|C -1.6396 0.4459 -1.2456,4-1|C -1.6728 0.3777 1.2696,4-1|C 0.5267 0.2677 -0.0068,1-1,2-2,4-1|H -1.6694 1.5403 -1.2445,5-1|H -1.1106 0.1259 -2.1512,5-1|H -2.6675 0.0762 -1.3377,5-1|H -1.1775 -0.0189 2.1635,6-1|H -1.6722 1.4699 1.3417,6-1|H -2.7108 0.0277 1.3033,6-1|H -0.7309 -1.8459 -0.8847,0-1|H 0.0747 2.3209 0.0261,1-1|H 1.7619 1.9565 -0.0053,1-1|H 2.839 0.3403 0.7576,3-1|H 3.2573 -1.1495 0.2142,3-1',
  'N\'-amino-2-keto-propionamidine|C3H7N3O|5085297|3d|14|13|O -1.6248 -0.0556 1.2106|N 0.6369 1.5781 -0.2213|N 1.1304 -0.775 0.1037|N 2.4409 -0.4853 -0.0090,2-1|C 0.3493 0.2524 -0.0147,1-1,2-2|C -1.1132 -0.0838 0.1023,0-2,4-1|C -1.8195 -0.4308 -1.1716,5-1|H -1.7699 0.4131 -1.8641,6-1|H -2.8696 -0.6483 -0.9573,6-1|H -1.3613 -1.3158 -1.6198,6-1|H -0.0942 2.278 -0.2934,1-1|H 1.5941 1.9039 -0.2984,1-1|H 2.9663 -1.3483 -0.136,3-1|H 2.6148 0.1004 -0.8247,3-1',
  'N\'-amino-3-chloro-propionamidine|C3H8ClN3|4572129|3d|15|14|Cl 3.1146 0.1579 -0.0806|N -1.293 -1.7782 0.0519|N -1.6938 0.5962 0.189|N -1.0855 1.7767 -0.0345,2-1|C 0.4474 -0.1639 -0.5883|C -0.9616 -0.4468 -0.0753,1-1,2-2,4-1|C 1.472 -0.142 0.5378,0-1,4-1|H 0.5294 0.7168 -1.2322,4-1|H 0.7062 -0.9959 -1.2602,4-1|H 1.4879 -1.0964 1.0736,6-1|H 1.2465 0.6441 1.2646,6-1|H -2.2089 -2.0562 0.3875,1-1|H -0.6388 -2.5197 -0.1745,1-1|H -1.623 2.508 0.4309,3-1|H -1.1523 2.0021 -1.028,3-1',
  'N\'-amino-3-methoxy-propionamidine|C4H11N3O|3357703|3d|19|18|O 1.8388 0.2626 0.02|N -0.7313 1.9167 0.03|N -1.9057 -0.1033 0.6269|N -1.9758 -1.4091 0.3046,2-1|C -0.2371 -0.2141 -1.0949|C 1.0288 -0.793 -0.4811,0-1,4-1|C -1.029 0.5745 -0.0561,1-1,2-2,4-1|C 3.0113 -0.2344 0.6506,0-1|H 0.0586 0.5 -1.8764,4-1|H -0.8211 -0.976 -1.6196,4-1|H 1.5866 -1.3367 -1.2526,5-1|H 0.7983 -1.4887 0.3318,5-1|H -1.2148 2.5149 0.6911,1-1|H -0.0197 2.3489 -0.5498,1-1|H 2.7494 -0.8569 1.5117,7-1|H 3.5995 0.6172 1.0029,7-1|H 3.616 -0.8069 -0.0593,7-1|H -2.8434 -1.7869 0.685,3-1|H -1.2396 -1.9162 0.7954,3-1',
  'N\'-amino-N\'-hydroxy-oxamide|C2H5N3O3|17844777|3d|13|12|O -0.9436 1.6635 -0.0057|O -0.1224 -1.8082 -0.0208|O 1.7546 0.3166 -1.1325|N -1.161 0.2804 0.0019,0-1|N -2.4499 -0.2031 0.0317,3-1|N 1.7724 0.2737 1.1971|C -0.1002 -0.5847 -0.0202,1-2,3-1|C 1.25 0.0618 -0.0516,2-2,5-1,6-1|H -2.999 0.3816 -0.5968,4-1|H -2.8117 -0.0261 0.9678,4-1|H 1.2744 0.018 2.0439,5-1|H 2.6859 0.6986 1.3167,5-1|H -1.5281 1.9321 0.7229,0-1',
  'N\'-amino-N,N-dimethyl-formamidine|C3H9N3|15457723|3d|15|14|N 0.9641 0.0406 -0.0798|N -1.4021 -0.3976 0.0393|N -2.5732 0.2668 0.0192,1-1|C 1.3864 -1.3494 0.0213,0-1|C 2.0013 1.0526 0.0639,0-1|C -0.3765 0.3871 -0.0638,0-1,1-2|H 2.4062 -1.4869 -0.3529,3-1|H 0.7339 -2.0009 -0.5695,3-1|H 1.3544 -1.6765 1.0654,3-1|H 2.9436 0.7242 -0.3869,4-1|H 2.177 1.2612 1.1239,4-1|H 1.7132 1.9859 -0.4313,4-1|H -0.5046 1.4846 -0.1317,5-1|H -2.6024 0.9381 -0.7473,2-1|H -3.3331 -0.3951 -0.1266,2-1',
  'N\'-amino-N-(aminomethylene)formamidine|C2H6N4|19788249|3d|12|11|N 0.5847 0.3917 -8.0E-4|N 2.9369 0.0533 -9.0E-4|N -1.7074 0.4589 0.0012|N -2.8243 -0.2937 -0.0014,2-1|C 1.6363 -0.3596 0.0011,0-2,1-1|C -0.6263 -0.2504 8.0E-4,0-1,2-2|H 1.5699 -1.4618 0.0042,4-1|H -0.65 -1.3577 -0.0027,5-1|H 3.705 -0.6094 1.0E-4,1-1|H 3.1749 1.0392 -0.0043,1-1|H -2.7734 -1.031 0.7007,3-1|H -3.625 0.2916 0.2289,3-1',
  'N\'-amino-N-(methyleneamino)formamidine|C2H6N4|22034919|3d|12|11|N 0.6828 0.6518 -7.0E-4|N -1.4417 -0.4589 -0.0023|N 1.4719 -0.4473 -3.0E-4,0-1|N -2.7553 -0.1626 0.0023,1-1|C -0.6901 0.5947 -3.0E-4,0-1,1-2|C 2.7323 -0.1778 0.0013,2-2|H -1.1163 1.6157 -9.0E-4,4-1|H 1.1271 1.567 -1.0E-4,0-1|H -2.9724 0.5391 0.7091,3-1|H -3.2883 -0.9997 0.2301,3-1|H 3.4629 -1.0018 0.0017,5-1|H 3.1437 0.8466 0.0024,5-1',
  'N\'-amino-N-methylimino-acetamidine|C3H8N4|20239684|3d|15|14|N -0.8442 0.6069 -8.0E-4|N 1.0044 -0.8722 0.0018|N -1.5055 -0.4523 0.0031,0-2|N 2.3504 -0.9289 -0.0032,1-1|C 0.5031 0.3261 0.0032,0-1,1-2|C 1.4356 1.5101 -8.0E-4,4-1|C -2.9438 -0.1898 -0.0031,2-1|H 2.1057 1.4783 -0.865,5-1|H 2.015 1.5471 0.9265,5-1|H 0.8557 2.4367 -0.0658,5-1|H -3.2381 0.3653 -0.9001,6-1|H -3.2439 0.3755 0.8854,6-1|H -3.4844 -1.1407 5.0E-4,6-1|H 2.7191 -0.5614 0.8738,3-1|H 2.6363 -1.9066 -0.0362,3-1',
  'N\'-amino-N-methylimino-formamidine|C2H6N4|15596667|3d|12|11|N 1.5483 -0.4811 -3.0E-4|N 0.6304 0.3633 3.0E-4,0-2|N -1.6602 0.4752 -7.0E-4|N -2.7912 -0.2561 0.0012,2-1|C 2.8657 0.1532 6.0E-4,0-1|C -0.5929 -0.2545 -0.0011,1-1,2-2|H 3.0037 0.7714 0.8939,4-1|H 3.0041 0.7731 -0.8915,4-1|H 3.639 -0.6204 0,4-1|H -0.6362 -1.3624 -0.0046,5-1|H -3.5802 0.345 0.2314,3-1|H -2.7529 -0.9922 0.7052,3-1',
  'N\'-aminobutyramidine|C4H11N3|5151998|3d|18|17|N 1.3622 -1.7405 0.0882|N 1.6109 0.6556 0.2023|N 0.9381 1.7927 -0.0582,1-1|C -0.4565 -0.2455 -0.6186|C -1.4959 -0.1039 0.4917,3-1|C -2.9099 0.076 -0.042,4-1|C 0.9513 -0.4344 -0.0634,0-1,1-2,3-1|H -0.7026 -1.146 -1.199,3-1|H -0.5251 0.5678 -1.3493,3-1|H -1.2623 0.738 1.1508,4-1|H -1.4694 -0.9981 1.1269,4-1|H -3.6212 0.1569 0.786,5-1|H -2.9855 0.9851 -0.6469,5-1|H -3.205 -0.7762 -0.6623,5-1|H 2.2851 -1.9564 0.4493,0-1|H 0.7619 -2.5248 -0.144,0-1|H 0.3682 2.0351 0.7522,2-1|H 1.6129 2.5545 -0.1275,2-1',
  'N\'-aminocarbamimidoyl chloride|CH4ClN3|22353149|3d|9|8|Cl 0.2792 -1.5703 -3.0E-4|N 1.7386 0.5689 1.0E-4|N -0.6762 0.8134 -8.0E-4|N -1.7769 0.0373 5.0E-4,2-1|C 0.4353 0.1507 6.0E-4,0-1,1-1,2-2|H 1.9751 1.5551 -1.0E-4,1-1|H 2.5049 -0.0954 7.0E-4,1-1|H -1.7002 -0.7061 0.6933,3-1|H -2.5875 0.6024 0.2459,3-1',
  'N\'-aminoformamidine|CH5N3|9605213|3d|9|8|N -1.7908 0.0439 -8.0E-4|N 0.5471 0.4705 5.0E-4|N 1.7191 -0.1929 -7.0E-4,1-1|C -0.4753 -0.3215 0.0011,0-1,1-2|H -0.3717 -1.4225 0.0058,3-1|H -2.0647 1.0205 -0.0043,0-1|H -2.5342 -0.6464 7.0E-4,0-1|H 1.7239 -0.9315 -0.7032,2-1|H 2.4712 0.4531 -0.2325,2-1',
  'N\'-aminooxyformamidine|CH5N3O|21542570|3d|10|9|O 1.0953 -0.4907 -1.0E-4|N -2.3614 0.164 -2.0E-4|N 0.0064 0.3856 2.0E-4,0-1|N 2.3421 0.2507 -1.0E-4,0-1|C -1.0825 -0.3097 2.0E-4,1-1,2-2|H -1.0632 -1.4137 1.0E-4,4-1|H -3.16 -0.4616 -0.0011,1-1|H -2.5529 1.16 -9.0E-4,1-1|H 2.7989 -0.1513 0.8168,3-1|H 2.7989 -0.1512 -0.817,3-1',
  'N\'-bromoformamidine|CH3BrN2|20159933|3d|7|6|Br 2.0913 0.2094 1.0E-4|N -1.9108 0.024 1.0E-4|N 0.3956 -0.5418 -1.0E-4,0-1|C -0.5761 0.3084 -2.0E-4,1-1,2-2|H -0.4045 1.3992 -3.0E-4,3-1|H -2.6108 0.7583 9.0E-4,1-1|H -2.2438 -0.934 9.0E-4,1-1',
  'N\'-carbamoyl-N\'-methyl-oxamide|C4H7N3O3|23121|3d|17|16|O 0.4522 1.7389 -0.0259|O -2.866 -0.7879 0.0196|O 2.422 -0.2743 -1.1299|N -0.544 -0.419 -0.0044|N -2.1158 1.3541 0.0042|N 2.4437 -0.2054 1.1985|C -0.301 -1.8642 0.0015,3-1|C 0.5141 0.5153 -0.0196,0-2,3-1|C -1.9072 -0.0111 0.0061,1-2,3-1,4-1|C 1.9021 -0.0464 -0.0501,2-2,5-1,7-1|H 0.2515 -2.1214 0.9102,6-1|H 0.3143 -2.123 -0.8654,6-1|H -1.2234 -2.4483 -0.0312,6-1|H -1.3696 2.0384 -0.0062,4-1|H -3.0594 1.7276 0.0124,4-1|H 3.3845 -0.5659 1.3184,5-1|H 1.933 0.0262 2.0446,5-1',
  'N\'-carbamoyloxamide|C3H5N3O3|69239|3d|14|13|O 0.4602 -1.6167 -0.3447|O -2.336 -0.9987 -0.1789|O 2.5964 -0.1977 0.9302|N -0.5413 0.4646 0.1124|N -2.7087 1.2172 0.3009|N 2.0778 1.2139 -0.8478|C 0.5006 -0.4235 -0.09,0-2,3-1|C -1.895 0.1248 0.056,1-2,3-1,4-1|C 1.8459 0.2161 0.0619,2-2,5-1,6-1|H -0.3149 1.433 0.3229,3-1|H -3.7195 1.1305 0.2951,4-1|H -2.3247 2.1363 0.4926,4-1|H 1.3899 1.4839 -1.5438,5-1|H 2.9564 1.7212 -0.8551,5-1',
  'N\'-chloro-N,N-dimethyl-formamidine|C3H7ClN2|21655981|3d|13|12|Cl 2.8207 -0.3328 0.0133|N -1.0047 -0.0599 -0.0783|N 1.3189 0.5439 0.0423,0-1|C -1.5149 1.3003 0.0207,1-1|C -1.9774 -1.1349 0.0605,1-1|C 0.3573 -0.3166 -0.0585,1-1,2-2|H -0.9162 1.9878 -0.5861,3-1|H -1.4867 1.6371 1.0618,3-1|H -2.5479 1.3691 -0.3362,3-1|H -2.1549 -1.345 1.1199,4-1|H -1.6233 -2.0524 -0.4213,4-1|H -2.9318 -0.8711 -0.407,4-1|H 0.5485 -1.4046 -0.125,5-1',
  'N\'-chloroformamidine|CH3ClN2|17845088|3d|7|6|Cl -1.9458 -0.2518 1.0E-4|N 1.8573 -0.0466 2.0E-4|N -0.4252 0.5931 -1.0E-4,0-1|C 0.5136 -0.2946 -2.0E-4,1-1,2-2|H 0.3228 -1.3835 -4.0E-4,3-1|H 2.5369 -0.7998 1.0E-4,1-1|H 2.216 0.9021 5.0E-4,1-1',
  'N\'-chloromalonamide|C3H5ClN2O2|21555423|3d|13|12|Cl 3.4325 0.0428 -0.2147|O 0.7877 1.0607 0.7743|O -1.7385 1.0863 -0.7052|N 1.8767 -0.6863 -0.2994,0-1|N -2.8855 -0.6185 0.3259|C -0.4991 -0.8408 0.0522|C 0.7722 -0.0347 0.2169,1-2,3-1,5-1|C -1.746 -0.0094 -0.15,2-2,4-1,5-1|H -0.6038 -1.4635 0.9483,5-1|H -0.4159 -1.5098 -0.8122,5-1|H 1.8083 -1.6007 -0.7354,3-1|H -2.8717 -1.5318 0.7685,4-1|H -3.7902 -0.1665 0.2446,4-1',
  'N\'-chlorooxamide|C2H3ClN2O2|19972736|3d|10|9|Cl -2.8186 0.3224 -0.2006|O -0.4391 -1.4047 0.6362|O 1.9146 -0.5799 -0.77|N -1.13 0.6165 -0.3329,0-1|N 1.5145 1.2527 0.6102|C -0.2319 -0.3149 0.1266,1-2,3-1|C 1.1905 0.1079 -0.0694,2-2,4-1,5-1|H -0.8305 1.4921 -0.7506,3-1|H 0.8404 1.7547 1.1794,4-1|H 2.4513 1.64 0.5658,4-1',
  'N\'-cyano-2-methoxy-acetamidine|C4H7N3O|22481925|3d|15|14|O 1.6196 -0.4312 -0.4518|N 0.2055 2.3488 -0.0685|N -1.3875 0.6458 -0.2102|N -2.0536 -1.748 0.0711|C 0.8915 0.103 0.6359,0-1|C -0.1817 1.0407 0.0975,1-1,2-2,4-1|C 2.6436 -1.3203 -0.0177,0-1|C -1.7374 -0.6387 -0.0562,2-1,3-3|H 0.4502 -0.6966 1.239,4-1|H 1.5668 0.6758 1.2831,4-1|H 3.1697 -1.6952 -0.8996,6-1|H 2.2097 -2.1697 0.5188,6-1|H 3.3601 -0.7954 0.6214,6-1|H 1.1436 2.6649 0.1536,1-1|H -0.442 3.0416 -0.4287,1-1',
  'N\'-cyano-N,N-dimethyl-formamidine|C4H7N3|123487|3d|14|13|N -1.4881 0.0786 -0.0586|N 0.8354 -0.5619 -0.0739|N 3.1645 0.3407 0.0559|C -2.439 1.1781 0.0255,0-1|C -2.0311 -1.2668 0.0656,0-1|C -0.1239 0.305 -0.0104,0-1,1-2|C 2.0822 -0.0737 -0.0040,1-1,2-3|H -2.655 1.4081 1.0735,3-1|H -3.379 0.9302 -0.4785,3-1|H -2.0421 2.0795 -0.4538,3-1|H -3.0653 -1.318 -0.2908,4-1|H -2.0121 -1.5837 1.1131,4-1|H -1.4485 -1.9804 -0.5265,4-1|H 0.1015 1.3851 0.0774,5-1',
  'N\'-cyanoacetamidine|C3H5N3|535770|3d|11|10|N 2.261 -0.405 0.0028|N -0.1096 -0.8449 -0.0018|N -2.3922 0.1781 0.0013|C 0.9275 -0.0619 -0.0025,0-1,1-2|C 0.6444 1.4254 -4.0E-4,3-1|C -1.331 -0.2917 6.0E-4,1-1,2-3|H 0.0941 1.7138 0.9007,4-1|H 1.5805 1.9935 -0.0042,4-1|H 0.0864 1.7153 -0.8964,4-1|H 2.5458 -1.3786 0.0057,0-1|H 2.9995 0.2904 0.0054,0-1',
  'N\'-cyanocarbamimidoyl chloride|C2H2ClN3|12725652|3d|8|7|Cl -0.6055 1.5727 0|N -2.2673 -0.4134 -1.0E-4|N 0.1101 -0.8934 0|N 2.3719 0.1748 -2.0E-4|C -0.9295 -0.1246 0,0-1,1-1,2-2|C 1.3203 -0.316 2.0E-4,2-1,3-3|H -2.599 -1.3718 -1.0E-4,1-1|H -2.965 0.3226 0,1-1',
  'N\'-cyanoformamidine|C2H3N3|4829188|3d|8|7|N 2.36 0.0947 -2.0E-4|N 0.0787 -0.576 -1.0E-4|N -2.2722 0.2785 -3.0E-4|C 1.0135 0.3163 3.0E-4,0-1,1-2|C -1.1799 -0.1135 3.0E-4,1-1,2-3|H 0.7876 1.3984 9.0E-4,3-1|H 2.7373 -0.8467 -5.0E-4,0-1|H 3.0247 0.861 6.0E-4,0-1',
  'N\'-cyanopropionamidine|C4H7N3|12706424|3d|14|13|N 2.0666 -1.0161 0.0466|N -0.3345 -1.0784 0.2488|N -2.4649 0.1854 -0.0989|C 0.6894 0.8948 -0.6482|C 0.7271 1.9239 0.4673,3-1|C 0.7902 -0.5125 -0.0762,0-1,1-2,3-1|C -1.4739 -0.397 0.0607,1-1,2-3|H 1.5668 1.0577 -1.2885,3-1|H -0.1665 1.0429 -1.3121,3-1|H 1.63 1.8104 1.077,4-1|H 0.7273 2.9354 0.0488,4-1|H -0.1341 1.835 1.136,4-1|H 2.8849 -0.4818 -0.2256,0-1|H 2.2251 -1.9436 0.4254,0-1',
  'N\'-ethoxyacetamidine|C4H10N2O|20703486|3d|17|16|O 0.7533 0.1659 2.0E-4|N -0.3316 -0.7228 0.0013,0-1|N -2.7258 -0.5734 -0.0021|C 1.9496 -0.5981 2.0E-4,0-1|C 3.1355 0.3426 -0.0011,3-1|C -1.4506 -0.0608 0.0013,1-2,2-1|C -1.3303 1.4466 2.0E-4,5-1|H 1.9803 -1.2335 0.8926,3-1|H 1.9794 -1.2347 -0.8914,3-1|H 3.1101 0.9938 -0.8812,4-1|H 3.111 0.9951 0.878,4-1|H 4.0766 -0.2144 -0.0011,4-1|H -0.8102 1.7912 -0.8992,6-1|H -2.3233 1.9078 0.0018,6-1|H -0.8069 1.7925 0.8972,6-1|H -3.5472 0.0218 -0.0034,2-1|H -2.8831 -1.5755 -0.0033,2-1',
  'N\'-ethylacetamidine|C4H10N2|11309506|3d|16|15|N 0.2503 0.5691 0.0017|N -2.1418 0.8296 0.0014|C 1.317 -0.4237 0.0081,0-1|C -0.9624 0.1219 -0.0035,0-2,1-1|C 2.6546 0.2873 -0.0054,2-1|C -1.1177 -1.3842 -0.0024,3-1|H 1.2909 -1.0414 0.9125,2-1|H 1.2867 -1.0613 -0.8821,2-1|H 3.4759 -0.4361 -4.0E-4,4-1|H 2.7554 0.9151 -0.8971,4-1|H 2.7625 0.9352 0.871,4-1|H -0.6908 -1.8303 -0.9043,5-1|H -0.6885 -1.8302 0.8985,5-1|H -2.1811 -1.6498 -0.0013,5-1|H -3.0482 0.3741 0.0016,1-1|H -2.1376 1.844 0.0064,1-1',
  'N\'-ethylacetohydrazide|C4H10N2O|29971|3d|17|16|O -1.5124 1.3508 -0.098|N 0.8629 0.0425 0.5381|N -0.3312 -0.6163 0.2957,1-1|C 1.8854 -0.4086 -0.396,1-1|C 3.2229 0.2434 -0.1121,3-1|C -1.4558 0.1261 -0.0127,0-2,2-1|C -2.6717 -0.738 -0.2151,5-1|H 2.0054 -1.4975 -0.3356,3-1|H 1.5858 -0.1659 -1.4226,3-1|H 1.1417 -0.1889 1.491,1-1|H 3.1567 1.3337 -0.1928,4-1|H 3.5795 -0.0039 0.8935,4-1|H 3.9737 -0.1024 -0.8299,4-1|H -0.3512 -1.6278 0.3842,2-1|H -3.4078 -0.198 -0.8172,6-1|H -2.4089 -1.6626 -0.7371,6-1|H -3.1071 -0.9818 0.7576,6-1',
  'N\'-ethylformamidine|C3H8N2|19782017|3d|13|12|N -0.0064 -0.3222 -0.0070|N -2.4313 -0.1839 0.0021|C 1.1671 0.5428 -0.0022,0-1|C 2.415 -0.316 0.0044,2-1|C -1.1444 0.2793 0.0026,0-2,1-1|H 1.1744 1.1831 -0.8921,2-1|H 1.1671 1.1854 0.886,2-1|H 2.442 -0.9602 0.8896,3-1|H 2.45 -0.9623 -0.8789,3-1|H 3.3122 0.3103 0.0077,3-1|H -1.16 1.3844 0.0133,4-1|H -3.2245 0.4487 0.0099,1-1|H -2.6307 -1.1783 -0.0075,1-1',
  'N\'-ethyloxamide|C4H8N2O2|23354329|3d|16|15|O 0.0176 1.4326 0.6956|O 2.4337 0.4933 -0.5208|N -0.7598 -0.3509 -0.618|N 1.6511 -1.4282 0.5366|C -2.1547 0.0144 -0.7019,2-1|C -2.9078 -0.3798 0.5519,4-1|C 0.1697 0.396 0.0692,0-2,2-1|C 1.5503 -0.1773 -0.0126,1-2,3-1,6-1|H -2.2261 1.096 -0.8579,4-1|H -2.5764 -0.4913 -1.5759,4-1|H -0.4624 -1.199 -1.0918,2-1|H -2.8368 -1.4583 0.7282,5-1|H -2.5053 0.1282 1.4344,5-1|H -3.966 -0.1163 0.4602,5-1|H 0.8548 -1.9059 0.9469,3-1|H 2.5365 -1.9234 0.5512,3-1',
  'N\'-ethynoxyformamidine|C3H4N2O|20655952|3d|10|9|O 0.5084 0.7315 0|N -2.8368 -0.3651 -1.0E-4|N -0.4598 -0.2776 0,0-1|C -1.6303 0.2706 2.0E-4,1-1,2-2|C 1.6805 0.104 -3.0E-4,0-1|C 2.738 -0.4634 2.0E-4,4-3|H -1.754 1.3678 4.0E-4,3-1|H -3.7098 0.1517 6.0E-4,1-1|H -2.8973 -1.3775 0,1-1|H 3.6763 -0.967 7.0E-4,5-1',
  'N\'-formimidoylcarbamimidoyl bromide|C2H4BrN3|21051179|3d|10|9|Br -0.859 1.7167 -0.0089|N -2.1548 -0.73 -0.1921|N 0.2434 -0.755 0.2179|N 2.3361 -0.0646 -0.4245|C -0.9081 -0.2048 0.0133,0-1,1-1,2-2|C 1.3424 0.0376 0.3942,2-1,3-2|H -2.3086 -1.7323 -0.2033,1-1|H -2.9605 -0.1319 -0.3391,1-1|H 1.4086 0.7086 1.2683,5-1|H 3.0852 0.5716 -0.1299,3-1',
  'N\'-glycoloyl-2-hydroxy-acetohydrazide|C4H8N2O4|18431844|3d|18|17|O -3.8625 -0.6433 -0.0512|O 3.8616 -0.6461 0.0433|O -1.4434 -0.6857 1.1311|O 1.444 -0.6652 -1.1437|N -0.6222 0.9662 -0.2806|N 0.6221 0.9615 0.2967,4-1|C -1.5904 0.1072 0.2046,2-2,4-1|C 1.5906 0.1115 -0.2035,3-2,5-1|C -2.8921 0.251 -0.5531,0-1,6-1|C 2.8925 0.2431 0.5565,1-1,7-1|H -0.7713 1.6156 -1.0458,4-1|H 0.7709 1.5977 1.0729,5-1|H -2.7199 0.0323 -1.6117,8-1|H -3.2614 1.2755 -0.4445,8-1|H 3.2634 1.2684 0.4613,9-1|H 2.7197 0.011 1.6121,9-1|H -4.6736 -0.5088 -0.5703,0-1|H 4.6729 -0.5193 0.564,1-1',
  'N\'-hydroperoxyformamidine|CH4N2O2|18324283|3d|9|8|O -1.095 0.4905 0|O -2.3404 -0.2504 0,0-1|N 2.3606 -0.1637 0|N -0.0068 -0.3859 0,0-1|C 1.0816 0.3095 0,2-1,3-2|H 1.0621 1.4136 -1.0E-4,4-1|H 3.1589 0.4622 -4.0E-4,2-1|H 2.5524 -1.1596 -3.0E-4,2-1|H -2.4214 -0.3027 0.9672,1-1',
  'N\'-hydroxy-2-(methylamino)acetamidine|C3H9N3O|23422435|3d|16|15|O 0.8782 1.7846 0.0612|N -1.4134 -0.138 -0.4693|N 1.2796 -1.7452 -0.0688|N 1.603 0.6264 -0.2353,0-1|C -0.4772 -0.1838 0.6449,1-1|C 0.9038 -0.4283 0.066,2-1,3-2,4-1|C -2.774 0.0843 0.0014,1-1|H -0.5366 0.6943 1.2955,4-1|H -0.7232 -1.0414 1.2852,4-1|H -1.1558 0.6241 -1.0967,1-1|H -3.1017 -0.7246 0.6624,6-1|H -3.4562 0.1069 -0.8541,6-1|H -2.8652 1.0387 0.5301,6-1|H 0.6651 -2.5096 0.1907,2-1|H 2.19 -1.9908 -0.4427,2-1|H 1.5026 2.4796 -0.2071,0-1',
  'N\'-hydroxy-2-keto-acetohydrazide|C2H4N2O3|20705882|3d|11|10|O -2.7715 -0.6051 -0.4943|O 0.6111 1.4842 -0.2765|O 2.4952 -0.686 -0.4932|N -0.6607 -0.3502 0.4436|N -1.8803 0.262 0.2509,0-1,3-1|C 0.4845 0.3477 0.1505,1-2,3-1|C 1.7217 -0.4527 0.4191,2-2,5-1|H -0.651 -1.3019 0.7964,3-1|H -2.353 0.2905 1.1531,4-1|H 1.8507 -0.7852 1.4611,6-1|H -3.0183 6.0E-4 -1.2133,0-1',
  'N\'-hydroxy-2-methyl-acrylamidine|C4H8N2O|11263473|3d|15|14|O 0.6959 1.7792 -0.0042|N 1.1117 -1.7543 -0.024|N 1.4372 0.5939 -0.0377,0-1|C -0.8402 -0.1483 0.0625|C -1.5847 -0.0069 -1.2347,3-1|C 0.6449 -0.4532 -0.0032,1-1,2-2,3-1|C -1.4648 -0.0104 1.2413,3-2|H -1.1521 0.7951 -1.8411,4-1|H -1.5247 -0.9394 -1.8054,4-1|H -2.6441 0.2243 -1.0817,4-1|H -2.5258 0.2077 1.2994,6-1|H -0.9243 -0.1133 2.1766,6-1|H 2.1056 -1.9515 -0.068,1-1|H 0.4789 -2.5468 0.0026,1-1|H 1.3989 2.4498 -0.0355,0-1',
  'N\'-hydroxy-2-methyl-acrylohydrazide|C4H8N2O2|20061722|3d|16|15|O 0.1169 1.6441 -0.3986|O -3.0779 -0.6062 -0.2999|N -0.8701 -0.3011 0.3643|N -2.1309 0.2632 0.3702,1-1,2-1|C 1.5249 -0.2441 -0.0044|C 0.2034 0.4706 -0.0386,0-2,2-1,4-1|C 1.6154 -1.7238 -0.2248,4-1|C 2.6184 0.4973 0.2318,4-2|H 1.2221 -2.2688 0.639,6-1|H 1.0432 -2.0129 -1.1125,6-1|H 2.6486 -2.0518 -0.3822,6-1|H -0.7848 -1.2649 0.6694,2-1|H 3.6039 0.0438 0.2707,7-1|H 2.568 1.5682 0.3994,7-1|H -2.4781 0.221 1.3274,3-1|H -3.4437 0.0235 -0.9437,1-1',
  'N\'-hydroxy-3-(hydroxyamino)propionamidine|C3H9N3O2|316031|3d|17|16|O 2.953 -0.5288 -0.3393|O -1.5555 1.6744 -0.1916|N 2.3248 0.6588 0.2077,0-1|N -1.4492 -1.8617 0.1492|N -2.1325 0.4381 0.1134,1-1|C 0.1174 -0.0941 -0.5366|C 1.0077 0.2283 0.6589,2-1,5-1|C -1.2657 -0.515 -0.0617,3-1,4-2,5-1|H 0.5397 -0.946 -1.0879,5-1|H 0.0899 0.7194 -1.2698,5-1|H 1.0896 -0.6367 1.329,6-1|H 0.5656 1.0366 1.2517,6-1|H 2.9224 0.8363 1.0141,2-1|H -0.7064 -2.5364 -7.0E-4,3-1|H -2.3409 -2.2209 0.4728,3-1|H 3.2522 -0.1728 -1.193,0-1|H -2.2943 2.2823 -0.0198,1-1',
  'N\'-hydroxy-3-(methylamino)propionamidine|C4H11N3O|23423676|3d|19|18|O 1.2666 1.8048 0.0527|N -2.2999 -0.0305 0.4528|N 1.8745 -1.6877 -0.2014|N 2.0312 0.7026 -0.3409,0-1|C -1.0316 -0.1988 -0.245,1-1|C 0.1195 -0.2538 0.7539,4-1|C 1.4442 -0.4001 0.0195,2-1,3-2,5-1|C -3.4046 0.0636 -0.4916,1-1|H -1.046 -1.1252 -0.8328,4-1|H -0.8763 0.6274 -0.9495,4-1|H -0.0081 -1.1419 1.389,5-1|H 0.1106 0.5883 1.4544,5-1|H -2.2695 0.8164 1.0198,1-1|H -3.486 -0.8441 -1.0984,7-1|H -3.2957 0.9289 -1.1534,7-1|H -4.3443 0.1769 0.0578,7-1|H 1.3404 -2.4939 0.1053,2-1|H 2.7444 -1.8689 -0.6905,2-1|H 1.8073 2.5439 -0.2734,0-1',
  'N\'-hydroxy-3-keto-butyramidine|C4H8N2O2|23339865|3d|16|15|O 1.3578 -0.7186 -1.1343|O -2.7927 -0.7099 -0.0358|N -1.2965 1.3492 -0.6855|N -1.5317 -0.6843 0.5668,1-1|C 0.5255 0.5372 0.7479|C 1.603 -0.1244 -0.0854,0-2,4-1|C -0.876 0.3717 0.1858,2-1,3-2,4-1|C 3.0105 -0.0209 0.4405,5-1|H 0.7578 1.6048 0.8268,4-1|H 0.5545 0.1008 1.7527,4-1|H 3.0713 -0.4999 1.4208,7-1|H 3.2969 1.0309 0.5156,7-1|H 3.6981 -0.5263 -0.2433,7-1|H -0.7063 2.1353 -0.9364,2-1|H -2.2162 1.3073 -1.111,2-1|H -3.1658 -1.5309 0.3272,1-1',
  'N\'-hydroxy-N-keto-1-nitro-N-oxido-formamidine|CH3N3O3|22378482|3d|10|9|O -0.2721 1.7564 -6.0E-4|O -1.2513 -0.523 -1.0874|O -1.1927 -0.5179 1.1148|N -0.6661 -0.4224 -8.0E-4,1-1,2-2|N 1.6328 -1.2362 -0.0122|N 0.9669 1.1095 -0.0062,0-1|C 0.7823 -0.1664 -0.0075,3-1,4-1,5-2|H 2.6385 -1.1047 -0.016,4-1|H 1.2922 -2.192 -0.0113,4-1|H -0.0044 2.691 -2.0E-4,0-1',
  'N\'-hydroxyacrylamidine|C3H6N2O|18692663|3d|12|11|O -2.3059 0.0711 -1.0E-4|N -0.1915 -1.4204 2.0E-4|N -1.1005 0.7804 1.0E-4,0-1|C -0.0805 -0.0449 -3.0E-4,1-1,2-2|C 1.2571 0.6348 2.0E-4,3-1|C 2.4214 -0.021 -1.0E-4,4-2|H 1.2553 1.7211 6.0E-4,4-1|H 0.611 -2.0392 0,1-1|H -1.105 -1.862 1.0E-4,1-1|H 3.3525 0.5368 2.0E-4,5-1|H 2.4967 -1.1012 -6.0E-4,5-1|H -2.9568 0.7931 3.0E-4,0-1',
  'N\'-hydroxyformamidine|CH4N2O|12227|3d|8|7|O -1.7189 0.2266 -1.0E-4|N 1.7899 -0.0151 -1.0E-4|N -0.5349 -0.5153 0,0-1|C 0.4639 0.3038 1.0E-4,1-1,2-2|H 0.3143 1.3979 1.0E-4,3-1|H 2.5088 0.7008 5.0E-4,1-1|H 2.0979 -0.9814 0,1-1|H -2.3901 -0.4765 -2.0E-4,0-1',
  'N\'-iminosuccinamide|C4H7N3O2|19891522|3d|16|15|O -2.5803 -1.323 0.0094|O 1.6516 1.3926 0.0060|N -3.4118 0.8202 0.0046|N 2.5043 -0.774 -0.0032|N 3.6316 -0.2453 0.0091,3-2|C -1.0217 0.539 -0.0127|C 0.1207 -0.4722 -0.0154,5-1|C -2.394 -0.1098 0.0024,0-2,2-1,5-1|C 1.4997 0.1726 -3.0E-4,1-2,3-1,6-1|H -0.9421 1.1897 0.8669,5-1|H -0.9543 1.1802 -0.9002,5-1|H 0.0419 -1.1219 0.8647,6-1|H 0.0512 -1.1062 -0.9074,6-1|H -3.234 1.8195 -0.0021,2-1|H -4.3839 0.5297 0.0135,2-1|H 4.377 -0.9505 0.0068,4-1',
  'N\'-isopropylformamidine|C4H10N2|19354670|3d|16|15|N 0.3019 0.3162 0.3656|N 2.6961 0.0526 0.0537|C -0.9585 9.0E-4 -0.3151,0-1|C -1.42 -1.3833 0.1164,2-1|C -1.9856 1.0697 0.0271,2-1|C 1.3662 -0.056 -0.2475,0-2,1-1|H -0.8315 0.0078 -1.406,2-1|H -1.5566 -1.4357 1.2022,3-1|H -2.3713 -1.6437 -0.3592,3-1|H -0.6853 -2.1473 -0.16,3-1|H -2.1635 1.1184 1.1071,4-1|H -2.9413 0.8687 -0.468,4-1|H -1.6372 2.0575 -0.2936,4-1|H 1.2714 -0.5798 -1.2162,5-1|H 3.4134 -0.3108 -0.5649,1-1|H 3.0049 0.503 0.9083,1-1',
  'N\'-methoxy-N,N-dimethyl-formamidine|C4H10N2O|6432092|3d|17|16|O 2.0135 -0.548 0.0262|N -1.4932 -0.013 0.0743|N 0.8956 0.297 -0.0060,0-1|C -1.8383 1.3985 -0.0171,1-1|C -2.5824 -0.9654 -0.0896,1-1|C -0.174 -0.4274 0.071,1-1,2-2|C 3.1787 0.2585 -0.0588,0-1|H -2.8564 1.5865 0.3395,3-1|H -1.7688 1.7356 -1.0562,3-1|H -1.1633 2.0071 0.594,3-1|H -3.505 -0.5979 0.3717,4-1|H -2.3432 -1.924 0.3828,4-1|H -2.7707 -1.14 -1.1536,4-1|H -0.0952 -1.5287 0.1274,5-1|H 4.0549 -0.3949 -0.0341,6-1|H 3.2288 0.9457 0.7915,6-1|H 3.1854 0.8198 -0.9983,6-1',
  'N\'-methoxyacetamidine|C3H8N2O|14897264|3d|14|13|O -1.2953 -0.398 -5.0E-4|N 1.1519 -1.3553 6.0E-4|N -0.2798 0.5694 -2.0E-4,0-1|C 0.8855 -0.0070 -0.0012,1-1,2-2|C 2.083 0.9166 7.0E-4,3-1|C -2.5453 0.2743 6.0E-4,0-1|H 1.771 1.9638 -0.0421,4-1|H 2.663 0.7535 0.9136,4-1|H 2.713 0.6962 -0.8659,4-1|H 2.1014 -1.7128 0.0020,1-1|H 0.4 -2.036 0.0015,1-1|H -3.3416 -0.4748 5.0E-4,5-1|H -2.6453 0.8935 -0.8962,5-1|H -2.6445 0.8922 0.8985,5-1',
  'N\'-methoxyformamidine|C2H6N2O|14897263|3d|11|10|O -1.106 0.5032 -1.0E-4|N -0.0181 -0.3807 2.0E-4,0-1|N 2.3504 -0.1675 -2.0E-4|C -2.2996 -0.2654 -1.0E-4,0-1|C 1.0734 0.3104 2.0E-4,1-2,2-1|H -3.1523 0.4187 -3.0E-4,3-1|H -2.3503 -0.8898 0.8975,3-1|H -2.3501 -0.89 -0.8974,3-1|H 1.0578 1.4146 2.0E-4,4-1|H 3.1511 0.4553 -6.0E-4,2-1|H 2.5383 -1.1642 -6.0E-4,2-1',
  'N\'-methoxyoxamide|C3H6N2O3|21183712|3d|14|13|O -2.0935 0.3472 0.1561|O 0.2509 1.5733 -0.6168|O 2.3989 0.2532 0.7442|N -0.8356 -0.2475 0.3638,0-1|N 1.5828 -1.4457 -0.6235|C 0.2292 0.4635 -0.1092,1-2,3-1|C 1.5287 -0.2592 0.0596,2-2,4-1,5-1|C -3.0614 -0.6848 0.0257,0-1|H -0.8031 -1.1837 0.7527,3-1|H -4.0318 -0.2224 -0.175,7-1|H -3.136 -1.2601 0.954,7-1|H -2.8106 -1.3448 -0.811,7-1|H 0.8043 -1.7881 -1.1778,4-1|H 2.4137 -2.0274 -0.5967,4-1',
  'N\'-methoxypropionamidine|C4H10N2O|20590498|3d|17|16|O 1.7406 -0.2439 -0.1649|N -0.4778 -1.6517 -0.1969|N 0.5932 0.4486 0.2482,0-1|C -1.7735 0.2754 0.6094|C -0.443 -0.3355 0.1999,1-1,2-2,3-1|C -2.4822 0.8592 -0.5995,3-1|C 2.8427 0.648 -0.0961,0-1|H -1.596 1.0596 1.3537,3-1|H -2.3982 -0.4927 1.0781,3-1|H -2.682 0.0871 -1.3499,5-1|H -3.4368 1.3049 -0.3038,5-1|H -1.8737 1.6354 -1.0755,5-1|H -1.3409 -2.1846 -0.2139,1-1|H 0.3668 -2.1294 -0.4923,1-1|H 3.7409 0.1142 -0.4172,6-1|H 2.9884 0.9946 0.9318,6-1|H 2.6839 1.5013 -0.7629,6-1',
  'N\'-methyl-N-(methylamino)acetamidine|C4H11N3|15566684|3d|18|17|N -0.8493 -0.6539 -0.2356|N -1.7807 0.3392 -0.4913,0-1|N 1.0082 0.8551 -0.069|C 0.4852 -0.3303 -0.0611,0-1,2-2|C 1.482 -1.4578 0.1657,3-1|C -2.7927 0.2951 0.5559,1-1|C 2.4473 0.9526 0.1354,2-1|H -1.1658 -1.6189 -0.2327,0-1|H 0.9459 -2.4137 0.1565,4-1|H 2.2209 -1.509 -0.6379,4-1|H 1.9609 -1.3805 1.1451,4-1|H -2.218 0.1467 -1.3917,1-1|H -3.3085 -0.6712 0.5811,5-1|H -3.5423 1.0706 0.3698,5-1|H -2.3545 0.4908 1.5407,5-1|H 2.7158 2.0149 0.0981,6-1|H 3.0255 0.4766 -0.6627,6-1|H 2.7629 0.6055 1.1241,6-1',
  'N\'-methyl-N-(methyliminomethylamino)formamidine|C4H10N4|22724569|3d|18|17|N 0.4561 1.2082 -0.4944|N -0.4563 1.2087 0.4937,0-1|N 1.9189 -0.4672 0.3996|N -1.9182 -0.4681 -0.3984|C 1.5654 0.4019 -0.4853,0-1,2-2|C -1.5656 0.4022 0.4854,1-1,3-2|C 3.1705 -1.1429 0.069,2-1|C -3.1708 -1.1426 -0.0695,3-1|H 0.2989 1.8554 -1.2612,0-1|H -0.2996 1.8572 1.2595,1-1|H 2.1787 0.5807 -1.3867,4-1|H -2.1798 0.583 1.3857,5-1|H 3.9992 -0.4314 -0.0126,6-1|H 3.0813 -1.7111 -0.8631,6-1|H 3.4168 -1.8497 0.8673,6-1|H -4.0017 -0.4317 -0.0069,7-1|H -3.0897 -1.6965 0.8719,7-1|H -3.4075 -1.8621 -0.8594,7-1',
  'N\'-methyl-N-methylene-acetamidine|C4H8N2|18718054|3d|14|13|N -0.7621 0.8031 -0.159|N 1.3759 -0.1598 -0.4003|C 0.0275 -0.2171 -0.141,0-2,1-1|C -0.533 -1.5787 0.1736,2-1|C -2.1701 0.5623 0.1323,0-1|C 2.0617 0.5902 0.3944,1-2|H -0.9676 -1.5978 1.1764,3-1|H -1.2787 -1.8729 -0.5696,3-1|H 0.2689 -2.324 0.1483,3-1|H -2.3255 0.1828 1.1471,4-1|H -2.641 -0.0948 -0.6055,4-1|H -2.6995 1.5198 0.076,4-1|H 3.1485 0.6893 0.2478,5-1|H 1.6196 1.15 1.2364,5-1',
  'N\'-methyl-N-methylimino-formamidine|C3H7N3|18732255|3d|13|12|N 1.6342 -0.4821 0.0010|N -1.5649 0.4841 7.0E-4|N -0.6507 -0.3641 -1.0E-4,1-2|C 2.8914 0.2589 -0.0018,0-1|C -2.885 -0.1447 -0.0013,1-1|C 0.5751 0.248 0.0015,0-2,2-1|H 3.2739 0.3516 1.0192,3-1|H 2.8036 1.2591 -0.4405,3-1|H 3.6303 -0.292 -0.592,3-1|H -3.0265 -0.7645 0.8904,4-1|H -3.0252 -0.7616 -0.8951,4-1|H -3.655 0.6323 -5.0E-4,4-1|H 0.6267 1.3534 0.0073,5-1',
  'N\'-methylacetamidine|C3H8N2|13734708|3d|13|12|N 0.6315 -0.7772 0.0022|N -1.7617 -0.5274 -0.0032|C -0.4596 -0.0843 0.0037,0-2,1-1|C -0.2938 1.4206 1.0E-4,2-1|C 1.8836 -0.0317 -0.0028,0-1|H 0.2294 1.7654 0.8959,3-1|H 0.2148 1.7616 -0.9055,3-1|H -1.276 1.9065 0.0076,3-1|H 2.7041 -0.7585 -0.0076,4-1|H 2.0248 0.5678 0.9019,4-1|H 2.0169 0.5704 -0.9071,4-1|H -2.5516 0.1091 -0.0065,1-1|H -1.9716 -1.5198 -0.0067,1-1',
  'N\'-methylacetohydrazide|C3H8N2O|122488|3d|14|13|O -1.0866 1.3058 -0.1212|N 0.2597 -0.5494 0.2852|N 1.404 0.2086 0.4712,1-1|C -0.9297 0.0925 -0.0057,0-2,1-1|C 2.4306 -0.1869 -0.4836,2-1|C -2.0781 -0.8706 -0.1458,3-1|H 0.3238 -1.5565 0.3994,1-1|H 1.7331 0.0197 1.4174,2-1|H 3.3321 0.4112 -0.3196,4-1|H 2.0999 -0.0127 -1.5131,4-1|H 2.7002 -1.2426 -0.3711,4-1|H -2.8735 -0.4075 -0.7363,5-1|H -1.7582 -1.7855 -0.6528,5-1|H -2.4619 -1.1211 0.8468,5-1',
  'N\'-methylacrylohydrazide|C4H8N2O|19086393|3d|15|14|O -0.5375 1.4002 -0.0902|N 1.9087 0.18 0.4214|N 0.7115 -0.5142 0.339,1-1|C 2.853 -0.324 -0.5664,1-1|C -0.4509 0.1881 0.08,0-2,2-1|C -1.6334 -0.7126 0.028,4-1|C -2.8514 -0.2175 -0.2118,5-2|H 2.2804 0.0175 1.3566,1-1|H 0.7302 -1.5187 0.4887,2-1|H 2.4738 -0.1804 -1.5838,3-1|H 3.0664 -1.3875 -0.4138,3-1|H 3.7962 0.2249 -0.4839,3-1|H -1.4967 -1.7767 0.1866,5-1|H -3.709 -0.8813 -0.2483,6-1|H -3.0308 0.8392 -0.3757,6-1',
  'N\'-methylcarbamimidoyl bromide|C2H5BrN2|20723959|3d|10|9|Br -0.2016 1.7203 0|N 0.6107 -0.871 0|N -1.7892 -0.5589 0|C 1.8548 -0.1113 0,1-1|C -0.4747 -0.1791 1.0E-4,0-1,1-2,2-1|H 2.0141 0.4708 0.915,3-1|H 2.0142 0.4707 -0.9149,3-1|H 2.6719 -0.8441 1.0E-4,3-1|H -2.0544 -1.5378 -1.0E-4,2-1|H -2.5357 0.1275 0,2-1',
  'N\'-methylcarbamimidoyl chloride|C2H5ClN2|21692109|3d|10|9|Cl -0.2799 1.5665 0|N 0.6383 -0.8242 -1.0E-4|N -1.7672 -0.5495 0|C 1.8676 -0.0409 1.0E-4,1-1|C -0.4588 -0.1519 1.0E-4,0-1,1-2,2-1|H 1.9957 0.5579 0.909,3-1|H 1.9959 0.558 -0.9088,3-1|H 2.7064 -0.7475 1.0E-4,3-1|H -2.0191 -1.5319 -3.0E-4,2-1|H -2.5233 0.1264 -2.0E-4,2-1',
  'N\'-methylformamidine|C2H6N2|18335174|3d|10|9|N 0.5356 0.4807 0|N -1.8464 0.0055 0|C 1.8182 -0.2124 0,0-1|C -0.5074 -0.2738 0,0-2,1-1|H 2.1387 -0.4168 -1.0261,2-1|H 1.7927 -1.1524 0.5625,2-1|H 2.5717 0.4277 0.4692,2-1|H -0.3729 -1.3707 -0.0077,3-1|H -2.5436 -0.7314 -0.0024,1-1|H -2.1825 0.9624 0.0038,1-1',
  'N\'-methylmalonamide|C4H8N2O2|14510872|3d|16|15|O 0.7985 1.1133 -0.7596|O -1.7331 1.0577 0.7219|N 1.9195 -0.6296 0.2869|N -2.8476 -0.6523 -0.335|C -0.4547 -0.8272 -0.073|C 0.7992 0.0089 -0.2211,0-2,2-1,4-1|C -1.7196 -0.0284 0.1479,1-2,3-1,4-1|C 3.2377 -0.0423 0.2319,2-1|H -0.5471 -1.4324 -0.9824,4-1|H -0.3575 -1.5129 0.7767,4-1|H 1.8342 -1.5652 0.6727,2-1|H 3.1754 1.0485 0.2596,7-1|H 3.7165 -0.3589 -0.698,7-1|H 3.815 -0.4059 1.0851,7-1|H -3.7613 -0.221 -0.2426,3-1|H -2.8162 -1.5569 -0.7939,3-1',
  'N\'-methyloloxamide|C3H6N2O3|21183713|3d|14|13|O -2.8446 -0.1998 -0.7342|O 0.0187 -1.3095 0.9478|O 2.0919 -0.7042 -0.9348|N -0.7871 0.6557 -0.0486|N 2.0111 1.2479 0.3327|C -2.1825 0.5156 0.2942,0-1,3-1|C 0.1602 -0.274 0.3169,1-2,3-1|C 1.5323 0.0684 -0.1741,2-2,4-1,6-1|H -0.5099 1.4611 -0.6021,3-1|H -2.2864 -0.0276 1.2379,5-1|H -2.6165 1.5152 0.3806,5-1|H 1.4705 1.8229 0.9711,4-1|H 2.9336 1.5885 0.0828,4-1|H -3.781 -0.2638 -0.4799,0-1',
  'N\'-methyloxamide|C3H6N2O2|89738|3d|13|12|O -0.4444 1.4372 0.628|O 1.8809 0.55 -0.7877|N -1.1833 -0.588 -0.3014|N 1.4642 -1.2527 0.6262|C -0.261 0.336 0.1343,0-2,2-1|C -2.609 -0.3686 -0.2306,2-1|C 1.1525 -0.114 -0.0688,1-2,3-1,4-1|H -0.8593 -1.4642 -0.7005,2-1|H -3.0513 -1.1819 0.3498,5-1|H -3.0087 -0.3906 -1.2474,5-1|H -2.8397 0.5911 0.2382,5-1|H 0.7875 -1.7339 1.2101,3-1|H 2.3939 -1.6564 0.5789,3-1',
  'N\'-methylpropionamidine|C4H10N2|22463764|3d|16|15|N -1.2001 0.4891 -0.2236|N 0.854 1.7347 -0.0909|C 0.7377 -0.599 0.6552|C 0.0516 0.6282 0.0703,0-2,1-1,2-1|C 1.3536 -1.4388 -0.4495,2-1|C -1.7967 -0.8141 0.0385,0-1|H 0.1188 -1.2004 1.3223,2-1|H 1.5537 -0.2444 1.3,2-1|H 2.1421 -0.877 -0.9631,4-1|H 0.6351 -1.7448 -1.2135,4-1|H 1.8104 -2.34 -0.0284,4-1|H 1.8363 1.7295 0.1625,1-1|H 0.4821 2.5942 -0.4805,1-1|H -1.9175 -1.0085 1.1095,5-1|H -1.3225 -1.6507 -0.4769,5-1|H -2.8183 -0.7857 -0.3602,5-1',
  'N\'-methylpropionohydrazide|C4H10N2O|12594656|3d|17|16|O -0.5546 1.3622 0.0519|N 0.7465 -0.5256 -0.3353|N 1.9254 0.197 -0.4145,1-1|C -1.6175 -0.8084 -0.0432|C -0.441 0.1484 -0.099,0-2,1-1,3-1|C -2.9294 -0.1033 0.2497,3-1|C 2.8706 -0.2704 0.5905,2-1|H -1.6866 -1.3292 -1.005,3-1|H -1.4217 -1.5561 0.7338,3-1|H -3.158 0.6387 -0.5225,5-1|H -3.7509 -0.8254 0.2838,5-1|H -2.89 0.4162 1.2129,5-1|H 0.7852 -1.531 -0.4731,1-1|H 2.3117 0.0314 -1.3433,2-1|H 3.8007 0.3007 0.511,6-1|H 3.1119 -1.3302 0.4545,6-1|H 2.4764 -0.1228 1.6016,6-1',
  'N\'-nitroformamidine|CH3N3O2|21985382|3d|9|8|O 1.5309 -1.0848 0.1591|O 1.5144 1.0939 0.1519|N -0.2705 -0.0095 -0.6006|N 0.9788 -2.0E-4 -0.0844,0-1,1-2,2-1|N -2.5501 -0.0019 0.0767|C -1.2035 0.0026 0.2973,2-2,4-1|H -0.9774 0.0186 1.3794,5-1|H -3.2144 0.0076 0.8434,4-1|H -2.9281 -0.0164 -0.8643,4-1',
  'N\'-propargylformamidine|C4H6N2|20132002|3d|12|11|N -0.5206 -0.2148 -0.0060|N -2.9429 -0.3933 0.0014|C 0.5303 0.7957 -6.0E-4,0-1|C -1.7272 0.2337 0.0027,0-2,1-1|C 1.8051 0.0803 5.0E-4,2-1|C 2.8553 -0.5017 0.0018,4-3|H 0.4591 1.4333 -0.8892,2-1|H 0.4553 1.4289 0.8909,2-1|H -1.8865 1.3274 0.0131,3-1|H -3.8117 0.1306 0.01,1-1|H -3.0111 -1.4052 -0.0072,1-1|H 3.7867 -1.0179 0.0030,5-1',
  'N\'-propylformamidine|C4H10N2|19782023|3d|16|15|N -0.437 0.0707 -0.228|N -2.8339 0.4278 -0.0648|C 1.9558 -0.4278 -0.287|C 0.594 -0.8525 0.2483,0-1,2-1|C 2.3545 0.9688 0.1685,2-1|C -1.6334 -0.187 0.163,0-2,1-1|H 2.7131 -1.1451 0.0493,2-1|H 1.9483 -0.4549 -1.3832,2-1|H 0.3779 -1.8701 -0.0989,3-1|H 0.6178 -0.8639 1.345,3-1|H 1.6704 1.7295 -0.22,4-1|H 2.3624 1.0372 1.261,4-1|H 3.3596 1.2088 -0.1928,4-1|H -1.8003 -1.0641 0.8147,5-1|H -3.6968 0.075 0.3354,1-1|H -2.8962 1.2582 -0.6437,1-1',
  'N\'-vinylacetohydrazide|C4H8N2O|18407676|3d|15|14|O 1.4641 1.3552 -0.0235|N 0.3509 -0.6704 0.2332|N -0.8527 -0.0593 0.4847,1-1|C 1.4508 0.1269 -0.0092,0-2,1-1|C 2.6957 -0.6847 -0.2447,3-1|C -1.9404 -0.2867 -0.2907,2-1|C -3.1684 0.219 -0.1498,5-2|H 0.3606 -1.684 0.2725,1-1|H 2.4647 -1.6101 -0.7802,4-1|H 3.154 -0.9283 0.7176,4-1|H 3.4007 -0.1043 -0.8462,4-1|H -0.9189 0.5438 1.2959,2-1|H -1.748 -0.9662 -1.1163,5-1|H -3.9568 -0.0451 -0.8459,6-1|H -3.4071 0.9019 0.6583,6-1',
  'N\'-vinylformamidine|C3H6N2|18757211|3d|11|10|N -0.0176 0.3666 -2.0E-4|N -2.3827 0.1506 2.0E-4|C -1.1053 -0.3323 -2.0E-4,0-2,1-1|C 1.1381 -0.3545 1.0E-4,0-1|C 2.3674 0.1696 1.0E-4,3-2|H -1.1071 -1.4377 -1.0E-4,2-1|H 1.0679 -1.4407 4.0E-4,3-1|H -3.1855 -0.4697 -4.0E-4,1-1|H -2.5669 1.1479 -1.0E-4,1-1|H 3.2416 -0.4721 3.0E-4,4-1|H 2.5215 1.2432 -1.0E-4,4-1',
  'N\'-vinyloxyacetamidine|C4H8N2O|21630362|3d|15|14|O -0.7955 0.3046 0.0017|N 1.606 1.3807 -0.0016|N 0.266 -0.6104 0.0013,0-1|C 1.4021 0.0215 0.0036,1-1,2-2|C 2.6513 -0.8296 -0.0027,3-1|C -1.9537 -0.4013 -9.0E-4,0-1|C -3.1762 0.1346 -0.0013,5-2|H 3.1963 -0.6636 -0.9364,4-1|H 2.4009 -1.8909 0.0807,4-1|H 3.2906 -0.5472 0.8387,4-1|H 2.5375 1.7826 -0.0055,1-1|H 0.8231 2.0256 -0.0033,1-1|H -1.8351 -1.4778 -0.0026,5-1|H -4.0568 -0.498 -0.0034,6-1|H -3.315 1.2099 4.0E-4,6-1',
  'N,1,3-trihydroxypropan-2-imine oxide|C3H7NO4|3698480|3d|15|14|O 1.1783 -1.8471 0.6039|O 1.6259 1.4472 0.6611|O -1.9423 -0.9401 0.2327|O -1.5877 1.3386 0.1699|N -1.0955 0.1786 -0.0156,2-1,3-1|C 0.1399 0.0061 -0.4293,4-2|C 0.6588 -1.3883 -0.6281,0-1,5-1|C 1.0224 1.205 -0.5947,1-1,5-1|H 1.4542 -1.3918 -1.379,6-1|H -0.1272 -2.0691 -0.9636,6-1|H 1.8009 0.987 -1.3315,7-1|H 0.4683 2.0898 -0.9179,7-1|H 1.9616 -1.3096 0.8121,0-1|H 2.2708 2.1641 0.5359,1-1|H -2.7644 -0.5034 0.5125,2-1',
  'N,1-dicyanoformamide|C3HN3O|20502856|3d|8|7|O -0.3391 1.5794 1.0E-4|N 0.5554 -0.5668 -5.0E-4|N -2.8721 -0.6471 4.0E-4|N 3.0369 -0.1735 4.0E-4|C -0.4702 0.3611 -5.0E-4,0-2,1-1|C -1.8019 -0.1988 0,2-3,4-1|C 1.891 -0.3542 0,1-1,3-3|H 0.3009 -1.552 -7.0E-4,1-1',
  'N,1-dihydroxybutan-2-imine oxide|C4H9NO3|22000463|3d|17|16|O 0.6925 2.076 0.6144|O -2.1282 0.4647 0.2326|O -1.2412 -1.6647 0.2013|N -1.042 -0.4249 -0.0116,1-1,2-1|C 1.2621 -0.9204 -0.6352|C 0.116 0.0328 -0.4324,3-2,4-1|C 0.2783 1.5134 -0.6142,0-1,5-1|C 2.0626 -1.0768 0.6449,4-1|H 0.9009 -1.8946 -0.98,4-1|H 1.9073 -0.5244 -1.4269,4-1|H -0.6485 1.9896 -0.9441,6-1|H 1.0494 1.7002 -1.3677,6-1|H 2.4766 -0.1175 0.9721,7-1|H 2.8945 -1.7709 0.4907,7-1|H 1.4392 -1.4645 1.4572,7-1|H 0.8872 3.0143 0.4497,0-1|H -2.8209 -0.1505 0.5269,1-1',
  'N,2-dichloro-N-methyl-acetamide|C3H5Cl2NO|12663101|3d|12|11|Cl 1.6384 -1.685 -0.0016|Cl -2.8833 -0.2365 -0.0133|O -0.6118 1.4977 0.0060|N 1.1183 -0.0303 -9.0E-4,0-1|C -0.2301 0.3251 0.0054,2-2,3-1|C -1.212 -0.8319 0.0116,1-1,4-1|C 2.1804 0.961 -0.0073,3-1|H -1.0724 -1.4529 -0.8768,5-1|H -1.0869 -1.4287 0.9187,5-1|H 1.7768 1.9766 -0.0064,6-1|H 2.79 0.8211 -0.9047,6-1|H 2.799 0.8231 0.8843,6-1',
  'N,2-dichloroacetamide|C2H3Cl2NO|12488183|3d|9|8|Cl -2.4737 0.1368 -0.6584|Cl 2.6184 0.1409 -0.3581|O 0.078 -1.38 0.1286|N 1.0539 0.7254 0.0547,1-1|C -1.2844 0.5343 0.592,0-1|C 0.0078 -0.1575 0.2411,2-2,3-1,4-1|H -1.1805 1.6212 0.6382,4-1|H -1.6424 0.1657 1.5572,4-1|H 0.9396 1.729 0.1561,3-1',
  'N,2-dichloroacrylamide|C3H3Cl2NO|20299964|3d|10|9|Cl -1.576 -1.7179 -5.0E-4|Cl 2.8553 -0.3874 0.0014|O 0.5899 1.5629 -0.0011|N 1.1598 -0.6775 -9.0E-4,1-1|C 0.2689 0.3761 -6.0E-4,2-2,3-1|C -1.1669 -0.0422 6.0E-4,0-1,4-1|C -2.1309 0.886 0.0011,5-2|H 0.8478 -1.6437 -8.0E-4,3-1|H -3.1806 0.6083 0.0014,6-1|H -1.9118 1.9486 0.0013,6-1',
  'N,2-dicyanoacetamide|C4H3N3O|12258827|3d|11|10|O -0.1032 1.2577 0.0206|N 1.2116 -0.6521 4.0E-4|N -3.4815 0.3565 -0.0233|N 3.5478 0.2721 -0.0153|C -1.1815 -0.9122 0.0175|C 0.0025 0.0335 0.0138,0-2,1-1,4-1|C -2.4643 -0.2018 -0.0059,2-3,4-1|C 2.4687 -0.1537 -0.0077,1-1,3-3|H -1.1194 -1.5394 0.9141,4-1|H -1.1047 -1.5684 -0.8569,4-1|H 1.1772 -1.6687 -0.0036,1-1',
  'N,2-dihydroxy-N-methyl-propionamide|C4H9NO3|20609817|3d|17|16|O -2.1822 0.4471 -0.8439|O 1.3877 -1.5193 -0.4127|O -0.066 1.6579 0.3444|N 1.2489 -0.1697 -0.0712,1-1|C -1.195 -0.3788 -0.2423,0-1|C 0.043 0.4671 0.0425,2-2,3-1,4-1|C -1.7616 -0.981 1.0349,4-1|C 2.5253 0.4769 0.1483,3-1|H -0.9637 -1.1691 -0.962,4-1|H -2.025 -0.1986 1.7556,6-1|H -2.6782 -1.5413 0.8227,6-1|H -1.0393 -1.6508 1.5116,6-1|H 3.0439 -0.0378 0.9623,7-1|H 2.399 1.5308 0.4076,7-1|H 3.1204 0.3958 -0.7658,7-1|H -2.4671 1.1041 -0.1859,0-1|H 1.4352 -1.9223 0.471,1-1',
  'N,2-dihydroxybutan-1-imine oxide|C4H9NO3|22000526|3d|17|16|O -1.1916 1.9037 -0.0345|O 1.6264 -0.1551 1.35|O 2.47 -0.333 -0.7959|N 1.4632 -0.0795 -0.0601,1-1,2-1|C -0.8647 0.5495 0.2584,0-1|C -2.0569 -0.3218 -0.1285,4-1|C -1.7671 -1.8077 0.0167,5-1|C 0.3207 0.2438 -0.6061,3-2,4-1|H -0.6589 0.4627 1.3279,4-1|H -2.3591 -0.1129 -1.1629,5-1|H -2.9185 -0.0495 0.4933,5-1|H -1.4454 -2.0463 1.0356,6-1|H -0.9892 -2.1383 -0.6783,6-1|H -2.6704 -2.3881 -0.197,6-1|H 0.2482 0.2922 -1.7029,7-1|H -0.4757 2.4604 0.3172,0-1|H 2.5613 -0.4105 1.4249,1-1',
  'N,2-diketoacetamide|C2HNO3|21538372|3d|7|6|O -0.06 1.2975 3.0E-4|O 2.324 -0.0071 0.0030|O -2.2743 -0.0164 5.0E-4|N -1.2505 -0.709 0.0023,2-2|C -0.0245 0.0789 -0.0038,0-2,3-1|C 1.2852 -0.6439 -0.0024,1-2,4-1|H 1.2247 -1.7437 -0.0067,5-1',
  'N,2-dimethoxyacetamide|C4H9NO3|14391454|3d|17|16|O 2.3122 0.2799 0.1092|O -2.4079 0.0709 -0.4248|O -0.1216 1.4318 0.0594|N -1.175 -0.596 -0.3012,1-1|C 1.2055 -0.5756 -0.0813,0-1|C -0.0846 0.2143 -0.0971,2-2,3-1,4-1|C 3.5421 -0.4389 0.1283,0-1|C -3.2708 -0.3865 0.6074,1-1|H 1.1537 -1.3069 0.7339,4-1|H 1.302 -1.1029 -1.0376,4-1|H -1.1572 -1.5863 -0.518,3-1|H 4.3553 0.2761 0.2785,6-1|H 3.6987 -0.9532 -0.8248,6-1|H 3.5511 -1.1587 0.9524,6-1|H -4.2264 0.1366 0.5144,7-1|H -2.8449 -0.1632 1.5909,7-1|H -3.4503 -1.4618 0.5084,7-1',
  'N,3-dihydroxybutan-2-imine oxide|C4H9NO3|22000494|3d|17|16|O -1.9482 -0.2325 -1.1999|O 2.4626 0.4436 0.0123|O 1.332 -1.5659 0.0508|N 1.2435 -0.2962 0.0231,1-1,2-1|C -1.2154 -0.4383 -0.0089,0-1|C 0.0876 0.3304 0,3-2,4-1|C -2.0754 -0.0676 1.1891,4-1|C 0.1132 1.8264 -0.0665,5-1|H -1.0192 -1.5127 0.0462,4-1|H -2.4099 0.9742 1.141,6-1|H -1.5317 -0.2094 2.1285,6-1|H -2.9815 -0.6829 1.2117,6-1|H 0.5624 2.228 0.8463,7-1|H 0.6946 2.1529 -0.9337,7-1|H -0.8967 2.231 -0.1638,7-1|H -2.2656 0.6863 -1.2095,0-1|H 3.1227 -0.2696 0.0324,1-1',
  'N,N\'-diaminobutyramidine|C4H12N4|10236002|3d|20|19|N 1.1658 1.1574 -0.079|N 1.2111 -1.2356 0.1331|N 0.3942 2.2992 -0.071,0-1|N 2.4896 -1.1813 -0.2867,1-1|C -0.8467 -0.1597 0.677|C -1.7871 -0.3423 -0.5118,4-1|C 0.6079 -0.0793 0.2026,0-1,1-2,4-1|C -3.2348 -0.4584 -0.0643,5-1|H -1.1117 0.7313 1.2554,4-1|H -0.9412 -1.0146 1.3587,4-1|H -1.6889 0.5012 -1.2048,5-1|H -1.5088 -1.2419 -1.0738,5-1|H -3.8902 -0.5896 -0.931,7-1|H -3.5535 0.4426 0.4693,7-1|H -3.3727 -1.3182 0.599,7-1|H 2.123 1.2363 -0.4062,0-1|H 0.9775 3.0825 0.2198,2-1|H 0.1068 2.502 -1.0274,2-1|H 2.5608 -0.6484 -1.1524,3-1|H 2.8162 -2.1247 -0.4872,3-1',
  'N,N\'-diaminopropionamidine|C3H10N4|20728320|3d|17|16|N 0.9277 0.98 -0.2511|N 0.4502 -1.3035 0.1515|N 0.5574 2.2677 0.0789,0-1|N 1.7577 -1.5544 -0.0281,1-1|C -1.3978 0.389 0.2103|C 0.0592 -0.0595 0.0348,0-1,1-2,4-1|C -2.3543 -0.7192 -0.1963,4-1|H -1.5541 0.6547 1.2613,4-1|H -1.6208 1.2619 -0.4116,4-1|H -2.1781 -1.0324 -1.2307,6-1|H -2.2409 -1.5987 0.4461,6-1|H -3.3901 -0.3752 -0.1141,6-1|H 1.9153 0.8038 -0.4033,0-1|H 1.0856 2.9152 -0.5043,2-1|H 0.8472 2.4525 1.0384,2-1|H 2.3226 -0.9428 0.5592,3-1|H 1.9577 -2.5113 0.2572,3-1',
  'N,N\'-dichloroacetohydrazide|C2H4Cl2N2O|19855691|3d|11|10|Cl -0.2404 2.166 0.0024|Cl -2.3025 -0.7308 -0.6829|O 2.0531 0.2751 -0.4132|N -0.1619 0.458 0.2291,0-1|N -1.3053 -0.1873 0.6681,1-1,3-1|C 1.0062 -0.2445 -0.0195,2-2,3-1|C 0.9508 -1.7365 0.216,5-1|H 0.3318 -2.2165 -0.5459,6-1|H 1.9623 -2.1489 0.146,6-1|H 0.5664 -1.961 1.2146,6-1|H -1.8185 0.4828 1.2391,4-1',
  'N,N\'-dihydroxyacetamidine|C2H6N2O2|24871656|3d|12|11|O 1.9547 0.8419 0.0373|O -2.0011 0.735 0.0076|N 0.5794 0.8567 -0.0473,0-1|N -1.3523 -0.5016 0.019,1-1|C -0.054 -0.3641 -0.0107,2-1,3-2|C 0.8732 -1.5679 -0.0058,4-1|H 1.5174 -1.5508 -0.8896,5-1|H 1.4847 -1.5653 0.9009,5-1|H 0.2817 -2.4881 -0.0238,5-1|H 0.1072 1.7526 -0.0111,2-1|H 2.2027 1.4809 -0.6522,0-1|H -2.9348 0.466 0.0324,1-1',
  'N,N\'-dihydroxyformamidine|CH4N2O2|21481427|3d|9|8|O -1.9136 0.6251 0.0145|O 2.2035 0.0375 0.0153|N -1.2666 -0.5899 -0.0124,0-1|N 0.8785 0.4787 -0.0257,1-1|C 0.0982 -0.5514 0.0084,2-1,3-2|H 0.5146 -1.5734 0.0584,4-1|H -1.826 -1.4302 0.0792,2-1|H -2.6317 0.4823 -0.6251,0-1|H 2.6905 0.8783 -0.015,1-1',
  'N,N\'-dimethyl-2-nitro-acetamidine|C4H9N3O2|544949|3d|18|17|O -2.5915 -0.0378 -0.1805|O -1.1596 -1.673 -0.5411|N 1.6947 -0.7682 0.2959|N 0.7934 1.3704 -0.3257|N -1.515 -0.6254 0.0276,0-1,1-2|C 0.7205 0.2185 0.2646,2-1,3-2|C -0.5849 -0.029 0.9997,4-1,5-1|C 2.9964 -0.7159 -0.3265,2-1|C -0.354 2.2603 -0.214,3-1|H -1.0514 0.8063 1.5175,6-1|H -0.4249 -0.8047 1.7587,6-1|H 1.4893 -1.6256 0.8031,2-1|H 3.5445 -1.6417 -0.129,7-1|H 3.578 0.1207 0.0716,7-1|H 2.8982 -0.5979 -1.4096,7-1|H -0.0902 3.1806 -0.751,8-1|H -0.5513 2.5957 0.8085,8-1|H -1.2463 1.8996 -0.7257,8-1',
  'N,N\'-dimethyl-N,N\'-dinitroso-oxamide|C4H6N4O4|24245|3d|18|17|O -0.4549 -1.647 -1.4342|O 0.4546 -1.6448 1.4363|O -2.553 1.5894 1.1102|O 2.5535 1.5875 -1.1123|N -1.6193 -0.0050 -0.2288|N 1.6192 -0.0047 0.2288|N -1.5608 0.8653 0.9762,2-2,4-1|N 1.5611 0.8636 -0.9775,3-2,5-1|C -0.5639 -0.868 -0.4948,0-2,4-1|C 0.5639 -0.8674 0.4958,1-2,5-1,8-1|C -2.7814 0.0648 -1.1,4-1|C 2.781 0.0663 1.1002,5-1|H -3.6755 -0.2001 -0.528,10-1|H -2.6817 -0.6291 -1.9391,10-1|H -2.875 1.0816 -1.4928,10-1|H 3.6754 -0.1995 0.5289,11-1|H 2.681 -0.6263 1.9405,11-1|H 2.8746 1.0836 1.4915,11-1',
  'N,N\'-dimethyl-N-(methylamino)formamidine|C4H11N3|20147678|3d|18|17|N 0.6804 -0.5135 0.1706|N 1.24 0.6893 0.6224,0-1|N -1.548 0.4111 0.2111|C 1.541 -1.6205 -0.2029,0-1|C -0.6794 -0.5017 -0.0702,0-1,2-2|C 1.6701 1.4749 -0.5288,1-1|C -2.9041 0.0605 -0.2022,2-1|H 2.043 0.4823 1.215,1-1|H 1.7345 -1.6041 -1.2803,3-1|H 1.0693 -2.5762 0.0488,3-1|H 2.5015 -1.5789 0.3221,3-1|H -0.9994 -1.4403 -0.5599,4-1|H 0.8313 1.7202 -1.189,5-1|H 2.4417 0.9592 -1.1105,5-1|H 2.0956 2.4209 -0.1793,5-1|H -3.2683 -0.8193 0.3388,6-1|H -2.9593 -0.1225 -1.2808,6-1|H -3.5745 0.8943 0.0275,6-1',
  'N,N\'-dimethylacetamidine|C4H10N2|3532561|3d|16|15|N -1.343 -0.4185 0.0011|N 0.6589 0.8234 5.0E-4|C 0.0367 -0.3146 8.0E-4,0-1,1-2|C 0.7798 -1.6401 -9.0E-4,2-1|C -2.2456 0.7087 -0.0011,0-1|C 2.1132 0.8411 -4.0E-4,1-1|H -1.7754 -1.3384 0.0014,0-1|H 1.4079 -1.7141 0.8911,3-1|H 1.4035 -1.7141 -0.8959,3-1|H 0.0834 -2.4835 0.0010,3-1|H -3.2814 0.3568 -6.0E-4,4-1|H -2.0939 1.3233 -0.8936,4-1|H -2.0941 1.3267 0.889,4-1|H 2.5247 0.3677 0.8966,5-1|H 2.4538 1.8815 -0.0010,5-1|H 2.5237 0.3669 -0.8973,5-1',
  'N,N\'-dimethylacetohydrazide|C4H10N2O|12596294|3d|17|16|O -2.0406 0.3987 0.3291|N 0.2175 0.4725 -0.1891|N 1.3709 -0.2362 -0.5519,1-1|C -0.9974 -0.1764 0.0095,0-2,1-1|C 0.3404 1.9145 -0.0278,1-1|C 2.1105 -0.6971 0.6167,2-1|C -1.0013 -1.676 -0.1865,3-1|H 1.9589 0.3825 -1.1092,2-1|H -0.6156 2.3667 0.2488,4-1|H 0.6766 2.3505 -0.9734,4-1|H 1.072 2.1293 0.7567,4-1|H 2.981 -1.2734 0.2882,5-1|H 1.5103 -1.3485 1.2581,5-1|H 2.4745 0.1432 1.2171,5-1|H -2.0367 -2.0232 -0.2623,6-1|H -0.5367 -2.1683 0.6706,6-1|H -0.4898 -1.9581 -1.1103,6-1',
  'N,N\'-dimethylcarbamimidoyl chloride|C3H7ClN2|14852962|3d|13|12|Cl 0.8823 -1.646 1.0E-4|N -1.3616 -0.3946 0|N 0.7423 0.8873 4.0E-4|C -2.4388 0.5609 -1.0E-4,1-1|C -0.0084 -0.1506 -1.0E-4,0-1,1-1,2-2|C 2.1842 0.743 -2.0E-4,2-1|H -1.6511 -1.3697 -2.0E-4,1-1|H -2.3874 1.1948 -0.89,3-1|H -2.3872 1.1953 0.8896,3-1|H -3.4028 0.0438 2.0E-4,3-1|H 2.6242 1.7469 -5.0E-4,5-1|H 2.562 0.2541 -0.9051,5-1|H 2.5627 0.2541 0.9043,5-1',
  'N,N\'-dimethylformamidine|C3H8N2|3813758|3d|13|12|N 1.2643 -0.5753 3.0E-4|N -0.9054 0.4362 0.0031|C 2.0745 0.6183 -0.0014,0-1|C -0.1089 -0.5752 2.0E-4,0-1,1-2|C -2.3245 0.0959 -0.0023,1-1|H 1.7579 -1.4638 1.0E-4,0-1|H 1.8736 1.22 -0.8929,2-1|H 3.135 0.3499 -0.0013,2-1|H 1.8741 1.222 0.8889,2-1|H -0.4932 -1.6105 0.0031,3-1|H -2.5388 -0.8342 -0.5404,4-1|H -2.8822 0.8956 -0.4994,4-1|H -2.6965 0.0105 1.0234,4-1',
  'N,N\'-dimethyloloxamide|C4H8N2O4|21999164|3d|18|17|O 3.1666 -1.3107 0.5186|O -3.1665 -1.3108 -0.5186|O 1.2898 1.6168 0.6157|O -1.2899 1.6169 -0.6156|N 1.3208 -0.4037 -0.5733|N -1.3207 -0.4036 0.5732|C 0.7474 0.6845 0.0442,2-2,4-1|C -0.7475 0.6844 -0.0443,3-2,5-1,6-1|C 2.7499 -0.5869 -0.6227,0-1,4-1|C -2.7499 -0.5869 0.6228,1-1,5-1|H 0.7291 -1.1106 -1.0001,4-1|H -0.7289 -1.1106 0.9999,5-1|H 2.9909 -1.1568 -1.5239,8-1|H 3.2553 0.3831 -0.6419,8-1|H -2.9908 -1.1569 1.5241,9-1|H -3.2554 0.383 0.6419,9-1|H 4.129 -1.4294 0.4466,0-1|H -4.1288 -1.4297 -0.4465,1-1',
  'N,N\'-dimethyloxamide|C4H8N2O2|69204|3d|16|15|O -1.1745 1.2965 -0.8104|O 1.1734 1.2969 0.8107|N -1.3916 -0.7264 0.3607|N 1.3922 -0.7256 -0.3611|C -0.7315 0.3625 -0.1613,0-2,2-1|C 0.7314 0.363 0.1607,1-2,3-1,4-1|C -2.812 -0.9335 0.2019,2-1|C 2.8124 -0.9334 -0.2012,3-1|H -0.8693 -1.4179 0.8907,2-1|H 0.8701 -1.4172 -0.8913,3-1|H -3.2679 -0.9476 1.1948,6-1|H -2.9639 -1.9025 -0.2797,6-1|H -3.263 -0.143 -0.4027,6-1|H 3.2687 -0.9513 -1.1939,7-1|H 2.9634 -1.9008 0.2839,7-1|H 3.2638 -0.1411 0.4006,7-1',
  'N,N,2-trihydroxybutyramide|C4H9NO4|18980408|3d|18|17|O 0.8478 -1.2972 -0.7303|O -0.4452 1.7536 -0.187|O -1.597 -1.5561 0.3394|O -2.8683 0.4661 -0.0695|N -1.6392 -0.1758 0.1008,2-1,3-1|C 0.8086 -0.2549 0.2343,0-1|C 2.0341 0.642 0.043,5-1|C 3.3394 -0.1185 0.2346,6-1|C -0.4803 0.5408 0.0348,1-2,4-1,5-1|H 0.8115 -0.6932 1.2388,5-1|H 2.002 1.4799 0.7496,6-1|H 2.0348 1.0679 -0.9684,6-1|H 3.4504 -0.9163 -0.5063,7-1|H 3.3886 -0.5653 1.2327,7-1|H 4.1906 0.5611 0.1251,7-1|H 0.1491 -1.9342 -0.5057,0-1|H -2.3194 -1.8498 -0.2408,2-1|H -3.3736 0.0625 0.656,3-1',
  'N,N,N\'-trimethylformamidine|C4H10N2|6432148|3d|16|15|N 0.978 -0.0436 0.0617|N -1.3835 0.4227 0.0577|C 2.0049 -1.0725 -0.0226,0-1|C 1.427 1.3376 -0.0452,0-1|C -0.3652 -0.368 -0.0036,0-1,1-2|C -2.6612 -0.2761 -0.048,1-1|H 2.9234 -0.7606 0.4854,2-1|H 2.2403 -1.2827 -1.0706,2-1|H 1.6713 -2.0014 0.4522,2-1|H 0.7805 2.0056 0.5336,3-1|H 1.4115 1.6569 -1.0921,3-1|H 2.4455 1.4602 0.3377,3-1|H -0.5101 -1.4597 -0.1025,4-1|H -2.7274 -0.8546 -0.9759,5-1|H -3.4713 0.4596 -0.0579,5-1|H -2.8216 -0.938 0.8096,5-1',
  'N,N-bis(1-hydroxyethyl)nitrous amide|C4H10N2O3|22752115|3d|19|18|O -1.7429 -0.2312 1.122|O 0.4324 -1.7248 0.8945|O 0.8602 2.3384 0.0034|N 0.1466 0.393 -0.3023|N 0.7751 1.2155 0.5136,2-2,3-1|C -1.3237 0.3669 -0.1073,0-1,3-1|C 0.6944 -0.9847 -0.301,1-1,3-1|C -2.0434 -0.359 -1.2467,5-1|C 2.2013 -1.0142 -0.5762,6-1|H -1.6953 1.4007 -0.1033,5-1|H 0.2398 -1.5454 -1.125,6-1|H -1.9315 -1.4463 -1.1843,7-1|H -1.7008 -0.012 -2.2269,7-1|H -3.1212 -0.1678 -1.183,7-1|H 2.7775 -0.6094 0.2632,8-1|H 2.4553 -0.4606 -1.4861,8-1|H 2.5388 -2.0492 -0.7045,8-1|H -2.7117 -0.1608 1.1684,0-1|H 0.7949 -2.6188 0.7728,1-1',
  'N,N-bis(2-aminoethyl)nitrous amide|C4H12N4O|10654260|3d|21|20|O 0.145 -2.5076 -0.4565|N -0.0033 -0.4614 0.0493|N -3.2021 1.4556 -0.0036|N 3.2749 1.3412 -0.0196|N -0.308 -1.7045 0.368,0-2,1-1|C -1.0116 0.4892 0.5052,1-1|C 1.3261 -0.0384 0.5189,1-1|C -2.1857 0.518 -0.4686,2-1,5-1|C 1.9648 0.9079 -0.4932,3-1,6-1|H -0.6032 1.5089 0.5422,5-1|H -1.3487 0.2654 1.5283,5-1|H 1.9971 -0.9056 0.6177,6-1|H 1.2764 0.4123 1.5205,6-1|H -2.6445 -0.4725 -0.5657,7-1|H -1.8469 0.8265 -1.4642,7-1|H 1.3411 1.7929 -0.6586,8-1|H 2.0855 0.4041 -1.4589,8-1|H -3.5518 1.1593 0.9069,2-1|H -3.9998 1.4311 -0.6376,2-1|H 3.1726 1.8429 0.8617,3-1|H 3.6708 2.0065 -0.6826,3-1',
  'N,N-bis(2-hydroxyethyl)nitramide|C4H10N2O4|20076338|3d|20|19|O 3.2157 1.4473 -0.1926|O -3.2183 1.4569 -0.2431|O -0.5977 -2.3539 0.4942|O 0.6151 -1.5285 -1.1476|N -0.0098 -0.1844 0.5429|N -0.0094 -1.4324 -0.0842,2-1,3-2,4-1|C 0.9184 0.8075 -0.0073,4-1|C -1.3277 0.4103 0.7823,4-1|C 2.3512 0.4719 0.3748,0-1,6-1|C -1.9375 0.9053 -0.5194,1-1,7-1|H 0.8282 0.9305 -1.0951,6-1|H 0.7136 1.8037 0.4103,6-1|H -1.248 1.2397 1.4973,7-1|H -2.0047 -0.3037 1.2691,7-1|H 2.6679 -0.507 0.0036,8-1|H 2.4791 0.4898 1.4627,8-1|H -2.0717 0.0903 -1.2383,9-1|H -1.3433 1.6954 -0.9873,9-1|H 4.1213 1.2179 0.0771,0-1|H -3.5888 1.7582 -1.0902,1-1',
  'N,N-bis(2-hydroxyethyl)nitrous amide|C4H10N2O3|14223|3d|19|18|O 3.1611 -1.4378 0.0103|O -3.2358 -1.3202 -0.0044|O -0.1544 2.5071 -0.4443|N 0.0059 0.4544 0.0427|N 0.3026 1.698 0.372,2-2,3-1|C 1.0159 -0.4939 0.4883,3-1|C -1.3242 0.0234 0.5073,3-1|C 2.1945 -0.5135 -0.4719,0-1,5-1|C -1.9657 -0.9174 -0.5001,1-1,6-1|H 0.622 -1.5195 0.5172,5-1|H 1.3548 -0.2985 1.5164,5-1|H -2.0032 0.8827 0.6164,6-1|H -1.2904 -0.4293 1.5086,6-1|H 2.6754 0.4676 -0.5444,7-1|H 1.8821 -0.8297 -1.473,7-1|H -1.3688 -1.8214 -0.6528,8-1|H -2.1091 -0.4331 -1.4719,8-1|H 3.8993 -1.4348 -0.6226,0-1|H -3.7832 -0.5216 0.0862,1-1',
  'N,N-bis(aminooxymethyl)nitramide|C2H8N4O4|10176218|3d|18|17|O 1.9256 -0.8996 -0.5385|O -2.3026 -0.5099 0.3752|O 0.9244 2.2007 0.2194|O -1.0103 1.7376 -0.7237|N 0.0189 0.1642 0.5071|N -0.032 1.4546 -0.0219,2-1,3-2,4-1|N 3.252 -1.4181 -0.2392,0-1|N -3.1724 -1.4949 -0.25,1-1|C 1.3553 -0.4285 0.685,0-1,4-1|C -0.9589 -0.8062 -0.0134,1-1,4-1|H 1.2694 -1.2761 1.3787,8-1|H 2.0407 0.2814 1.1674,8-1|H -0.7308 -1.8012 0.3915,9-1|H -0.8859 -0.873 -1.1082,9-1|H 3.1751 -2.3583 -0.6241,6-1|H 3.8144 -0.8798 -0.8963,6-1|H -3.8258 -0.8833 -0.7369,7-1|H -3.6638 -1.854 0.567,7-1',
  'N,N-bis(chloromethyl)formamide|C3H5Cl2NO|12517232|3d|12|11|Cl -2.6908 -0.0627 -0.4132|Cl 1.7449 -1.822 0.2667|O 1.4128 1.8061 -0.1812|N -0.1074 0.0413 0.0866|C -1.3553 -0.3779 0.7093,0-1,3-1|C 0.6123 -0.9104 -0.7479,1-1,3-1|C 0.3835 1.3255 0.2797,2-2,3-1|H -1.3223 -1.4435 0.953,4-1|H -1.5383 0.2019 1.6183,4-1|H 1.1951 -0.3818 -1.5073,5-1|H -0.0841 -1.6001 -1.233,5-1|H -0.2777 1.9245 0.9277,6-1',
  'N,N-bis(cyanomethyl)nitramide|C4H4N4O2|224228|3d|14|13|O -0.8042 2.1365 -0.3185|O 0.9003 1.4845 0.9134|N 0.0154 0.0598 -0.5841|N 0.029 1.302 0.0546,0-1,1-2,2-1|N -2.874 -1.1301 0.8763|N 3.3186 -0.7605 -0.0237|C -1.2879 -0.3886 -1.0819,2-1|C 0.7089 -1.0257 0.115,2-1|C -2.1716 -0.8021 0.0126,4-3,6-1|C 2.1654 -0.8758 0.0363,5-3,7-1|H -1.1418 -1.2321 -1.7692,6-1|H -1.7719 0.3818 -1.6948,6-1|H 0.4767 -1.9926 -0.352,7-1|H 0.3892 -1.1065 1.1622,7-1',
  'N,N-bis(cyanomethyl)nitrous amide|C4H4N4O|27830|3d|13|12|O 0.1967 -2.3155 0.7983|N -0.0041 -0.4606 -0.181|N 0.5086 -1.6725 -0.2111,0-2,1-1|N 2.847 1.3231 0.5866|N -2.7923 1.4138 0.6128|C 0.8351 0.5083 -0.8926,1-1|C -1.3814 -0.3802 -0.6875,1-1|C 1.9574 0.9619 -0.0652,3-3,5-1|C -2.1672 0.6217 0.0396,4-3,6-1|H 0.2586 1.4112 -1.1381,5-1|H 1.194 0.1146 -1.8538,5-1|H -1.9025 -1.3385 -0.5443,6-1|H -1.4105 -0.1949 -1.7697,6-1',
  'N,N-bis(methylamino)formamide|C3H9N3O|21920540|3d|16|15|O 1.6373 1.5493 -0.1577|N -0.1227 0.0249 0.067|N 0.5065 -1.0052 -0.6231,1-1|N -1.3999 -0.1649 0.5827,1-1|C 1.2851 -1.8527 0.2716,2-1|C -2.4266 0.2132 -0.3807,3-1|C 0.5204 1.2354 0.2402,0-2,1-1|H -0.2264 -1.5616 -1.0612,2-1|H -1.4898 -1.1567 0.799,3-1|H 2.0819 -1.2855 0.7639,4-1|H 1.7591 -2.6519 -0.3065,4-1|H 0.6572 -2.3194 1.0379,4-1|H -2.3568 1.2749 -0.6395,5-1|H -3.4152 0.0457 0.0576,5-1|H -2.3611 -0.3804 -1.2986,5-1|H -0.0961 1.9524 0.8096,6-1',
  'N,N-diamino-2-keto-acetamide|C2H5N3O2|21278649|3d|12|11|O 0.4241 1.65 0.0878|O 2.3036 -0.4246 -0.4295|N -1.0179 -0.1916 -0.0054|N -2.1773 0.5247 -0.2245,2-1|N -1.1133 -1.5665 0.0695,2-1|C 0.1985 0.447 0.1342,0-2,2-1|C 1.3824 -0.439 0.3679,1-2,5-1|H -2.5087 0.2736 -1.1549,3-1|H -2.8736 0.1674 0.4281,3-1|H -1.6781 -1.8677 -0.7233,4-1|H -1.6603 -1.78 0.9025,4-1|H 1.3493 -1.0447 1.2873,6-1',
  'N,N-diaminoacetamide|C2H7N3O|22564744|3d|13|12|O 1.244 -1.2403 -1.0E-4|N -0.6815 0.0438 -3.0E-4|N -1.4998 -1.0694 0,1-1|N -1.2898 1.2827 1.0E-4,1-1|C 0.6928 -0.1363 3.0E-4,0-2,1-1|C 1.5343 1.1196 -1.0E-4,4-1|H 1.3252 1.712 0.8949,5-1|H 2.5947 0.8505 8.0E-4,5-1|H 1.3261 1.7105 -0.8964,5-1|H -1.9979 -1.0697 0.8892,2-1|H -2.2064 -0.9169 -0.7183,2-1|H -1.7656 1.3788 -0.8959,3-1|H -2.0231 1.2523 0.707,3-1',
  'N,N-diaminocarbamic acid amino ester|CH6N4O2|22363983|3d|13|12|O -1.1494 0.7456 -1.0E-4|O -0.598 -1.4899 0|N 1.0587 0.1232 0|N 2.0982 -0.7847 -1.0E-4,2-1|N 1.368 1.4693 1.0E-4,2-1|N -2.5142 0.2419 0,0-1|C -0.2632 -0.3054 1.0E-4,0-1,1-2,2-1|H 1.9798 -1.3837 -0.8162,3-1|H 1.9798 -1.3837 0.816,3-1|H 1.9587 1.6348 -0.8138,4-1|H 1.9588 1.6346 0.8138,4-1|H -2.5242 -0.3562 0.8249,5-1|H -2.5242 -0.3565 -0.8247,5-1',
  'N,N-diaminocarbamic acid methyl ester|C2H7N3O2|21720043|3d|14|13|O 1.1716 0.6784 0|O 0.5467 -1.5267 -1.0E-4|N -1.0591 0.1412 0|N -2.1301 -0.7291 2.0E-4,2-1|N -1.3194 1.4975 -1.0E-4,2-1|C 0.2453 -0.334 -1.0E-4,0-1,1-2,2-1|C 2.5451 0.2727 1.0E-4,0-1|H -2.6744 -0.5285 0.8381,3-1|H -2.7216 -0.4706 -0.7884,3-1|H -1.9394 1.6796 0.7879,4-1|H -1.8645 1.6938 -0.8383,4-1|H 3.165 1.1732 2.0E-4,6-1|H 2.7683 -0.3073 -0.9003,6-1|H 2.7681 -0.3074 0.9006,6-1',
  'N,N-diaminoformamide|CH5N3O|20380232|3d|10|9|O 1.8699 0.0035 -2.0E-4|N -0.464 -0.0055 -1.0E-4|N -1.5989 -0.7868 -1.0E-4,1-1|N -0.5957 1.3648 1.0E-4,1-1|C 0.7887 -0.5759 4.0E-4,0-2,1-1|H -2.1885 -0.4532 0.7612,2-1|H -2.1038 -0.5763 -0.86,2-1|H -1.0836 1.616 0.8588,3-1|H -1.2283 1.6023 -0.7626,3-1|H 0.7407 -1.6787 5.0E-4,4-1',
  'N,N-dicarbamoylcarbamic acid methyl ester|C4H7N3O4|21509759|3d|18|17|O 1.8901 0.3245 -0.3982|O 1.2286 -1.5928 0.6625|O 0.3061 2.1771 0.615|O -2.5865 -0.5961 0.3836|N -0.3509 0.0079 0.0524|N -1.6066 1.8814 -0.6018|N -1.1456 -2.1161 -0.5447|C 0.947 -0.5189 0.1325,0-1,1-2,4-1|C -0.4727 1.4136 0.0396,2-2,4-1,5-1|C -1.4598 -0.8669 -0.0365,3-2,4-1,6-1|C 3.2504 -0.1136 -0.3046,0-1|H 3.8847 0.6488 -0.7643,10-1|H 3.3829 -1.0547 -0.8467,10-1|H 3.5401 -0.2257 0.7445,10-1|H -2.2439 1.267 -1.0967,5-1|H -1.8115 2.8744 -0.6375,5-1|H -0.236 -2.3404 -0.9325,6-1|H -1.8539 -2.8397 -0.6104,6-1',
  'N,N-dichloroacetamide|C2H3Cl2NO|13383469|3d|9|8|Cl -1.6784 -1.3109 -3.0E-4|Cl -1.3571 1.6012 5.0E-4|O 1.2851 -1.2683 7.0E-4|N -0.6154 0.0486 -3.0E-4,0-1,1-1|C 1.6128 1.0849 -3.0E-4|C 0.7529 -0.1556 -3.0E-4,2-2,3-1,4-1|H 2.6683 0.796 -0.0012,4-1|H 1.4197 1.6799 -0.897,4-1|H 1.4209 1.679 0.8972,4-1',
  'N,N-dichlorocarbamic acid ethyl ester|C3H5Cl2NO2|26195|3d|13|12|Cl 2.9755 0.4623 8.0E-4|Cl 1.3592 -1.9905 -3.0E-4|O -0.8749 -0.279 -2.0E-4|O 0.2397 1.7211 -4.0E-4|N 1.4165 -0.2708 -1.0E-4,0-1,1-1|C -2.1182 0.4317 2.0E-4,2-1|C -3.2566 -0.5663 4.0E-4,5-1|C 0.2587 0.4916 -5.0E-4,2-1,3-2,4-1|H -2.1781 1.0614 0.8947,5-1|H -2.1786 1.0616 -0.8942,5-1|H -4.2239 -0.0564 8.0E-4,6-1|H -3.1994 -1.216 -0.8791,6-1|H -3.1988 -1.2162 0.8798,6-1',
  'N,N-dichlorocarbamic acid methyl ester|C2H3Cl2NO2|12406746|3d|10|9|Cl 2.3654 0.9229 6.0E-4|Cl 1.3267 -1.8248 -2.0E-4|O -1.2285 -0.6451 0|O -0.5799 1.5507 -4.0E-4|N 1.0053 -0.1344 -1.0E-4,0-1,1-1|C -0.2916 0.3554 -5.0E-4,2-1,3-2,4-1|C -2.5975 -0.2246 6.0E-4,2-1|H -2.8139 0.3578 0.9011,6-1|H -3.227 -1.1184 9.0E-4,6-1|H -2.8147 0.3577 -0.8998,6-1',
  'N,N-dichloroformamide|CHCl2NO|21436514|3d|6|5|Cl -0.4616 -1.7109 0|Cl -1.8772 0.8759 0|O 1.9281 0.1656 0|N -0.3974 0.0049 0,0-1,1-1|C 0.8081 0.6646 0,2-2,3-1|H 0.6812 1.7601 2.0E-4,4-1',
  'N,N-dichlorohydroxylamine|Cl2HNO|18459369|3d|5|4|Cl 1.4435 -0.775 -0.1175|Cl -1.4497 -0.7653 -0.1177|O 0.0064 1.4433 -0.1516|N -2.0E-4 0.0971 0.3868,0-1,1-1,2-1|H 0.0081 1.9467 0.6799,2-1',
  'N,N-dicyanoacetamide|C4H3N3O|19030056|3d|11|10|O -1.5986 1.5327 3.0E-4|N 0.148 -0.013 2.0E-4|N 1.0269 -2.3794 1.0E-4|N 2.0289 1.6711 -2.0E-4|C -1.206 0.3648 1.0E-4,0-2,1-1|C -2.1915 -0.7798 -5.0E-4,4-1|C 0.6253 -1.2901 0,1-1,2-3|C 1.167 0.8936 -1.0E-4,1-1,3-3|H -2.0586 -1.3924 0.8954,5-1|H -3.2108 -0.3825 -5.0E-4,5-1|H -2.0583 -1.3917 -0.8967,5-1',
  'N,N-dicyanoformamide|C3HN3O|20246483|3d|8|7|O -2.098 -1.1621 1.0E-4|N 0.0333 -0.1767 -1.0E-4|N -0.6514 2.2507 -1.0E-4|N 2.5375 -0.4754 0|C -0.8744 -1.2364 -1.0E-4,0-2,1-1|C -0.3323 1.1346 2.0E-4,1-1,2-3|C 1.3853 -0.3348 1.0E-4,1-1,3-3|H -0.3581 -2.2122 -1.0E-4,4-1',
  'N,N-diethoxyhydroxylamine|C4H11NO3|21414151|3d|19|18|O 0.9257 0.216 -0.3613|O -1.3237 -0.4507 -0.2961|O 0.378 -2.0478 -0.0854|N -0.0095 -0.6978 0.2785,0-1,1-1,2-1|C 2.108 0.242 0.4257,0-1|C -1.9059 0.6342 0.4126,1-1|C 3.1049 1.1855 -0.213,4-1|C -3.2776 0.9187 -0.1611,5-1|H 1.8719 0.5895 1.4385,4-1|H 2.5507 -0.759 0.4867,4-1|H -1.9988 0.3769 1.4744,5-1|H -1.2817 1.5304 0.3166,5-1|H 3.3463 0.8604 -1.2306,6-1|H 2.6854 2.1938 -0.2922,6-1|H 4.0285 1.2326 0.3707,6-1|H -3.2064 1.168 -1.225,7-1|H -3.919 0.0346 -0.0837,7-1|H -3.7569 1.7493 0.3646,7-1|H -0.3639 -2.2765 -0.67,2-1',
  'N,N-diethylhydroxylamine|C4H11NO|19463|3d|17|16|O 1.0E-4 -1.3224 0.2697|N 0 0.0281 -0.2664,0-1|C 1.2026 0.6423 0.2856,1-1|C -1.2027 0.6422 0.2856,1-1|C 2.4571 0.0049 -0.2873,2-1|C -2.4571 0.0049 -0.2873,3-1|H 1.2178 1.7083 0.0279,2-1|H 1.2271 0.5729 1.3808,2-1|H -1.2271 0.5729 1.3808,3-1|H -1.2179 1.7082 0.028,3-1|H 2.5504 -1.0472 0.0012,4-1|H 2.4669 0.0634 -1.3811,4-1|H 3.3449 0.5285 0.0824,4-1|H -2.467 0.0634 -1.381,5-1|H -2.5503 -1.0472 0.0011,5-1|H -3.345 0.5285 0.0825,5-1|H 1.0E-4 -1.826 -0.5621,0-1',
  'N,N-diethylnitramide|C4H10N2O2|23505|3d|18|17|O -0.7505 1.3643 0.9253|O 0.8208 1.8666 -0.533|N 0.0137 -0.2307 -0.4629|N 0.0397 1.0809 0.0169,0-1,1-2,2-1|C -0.9571 -1.125 0.1738,2-1|C 1.317 -0.887 -0.5993,2-1|C -2.3728 -0.81 -0.2787,4-1|C 1.8891 -1.2591 0.758,5-1|H -0.7695 -2.1635 -0.131,4-1|H -0.8939 -1.11 1.2695,4-1|H 1.2178 -1.7893 -1.2158,5-1|H 2.0262 -0.2472 -1.1387,5-1|H -2.7236 0.1714 0.0518,6-1|H -2.4546 -0.8496 -1.3707,6-1|H -3.0654 -1.5546 0.1288,6-1|H 1.9818 -0.3899 1.4175,7-1|H 1.2951 -2.0223 1.2701,7-1|H 2.8944 -1.675 0.6276,7-1',
  'N,N-diethylnitrous amide|C4H10N2O|5921|3d|17|16|O -0.5757 -1.8312 0.1623|N 0.0634 0.1748 0.0722|N 0.1196 -1.0247 -0.4669,0-2,1-1|C 1.3021 0.93 -0.1387,1-1|C -1.0824 0.9792 -0.3748,1-1|C 2.5115 0.1467 0.3431,3-1|C -2.3385 0.6252 0.4028,4-1|H 1.4389 1.1963 -1.1957,3-1|H 1.264 1.8664 0.4324,3-1|H -0.896 2.0445 -0.1823,4-1|H -1.2557 0.8882 -1.4556,4-1|H 2.3935 -0.1742 1.3841,5-1|H 2.7164 -0.7347 -0.2737,5-1|H 3.4027 0.7823 0.2967,5-1|H -2.6959 -0.3828 0.1714,6-1|H -2.1722 0.6953 1.4832,6-1|H -3.1439 1.3219 0.1461,6-1',
  'N,N-diformylacetamide|C4H5NO3|8063338|3d|13|12|O 2.0397 0.1005 0.3783|O 0.6654 -2.1843 -0.2483|O -2.5879 0.294 -0.077|N -0.2646 -0.0516 0.0804|C 0.9722 0.6033 0.0192,0-2,3-1|C 0.9295 2.0531 -0.4028,4-1|C -0.2867 -1.4357 -0.0517,1-2,3-1|C -1.4677 0.6208 0.3021,2-2,3-1|H 1.889 2.3223 -0.8546,5-1|H 0.756 2.6861 0.4712,5-1|H 0.1483 2.2248 -1.1484,5-1|H -1.3053 -1.8476 0.0438,6-1|H -1.3099 1.598 0.7865,7-1',
  'N,N-diformylformamide|C3H3NO3|6419719|3d|10|9|O 2.5231 0.1033 -1.0E-4|O -2.039 -0.9615 -1.0E-4|O -1.2411 1.667 0|N 0.1891 -0.2022 -1.0E-4|C 1.5224 -0.6063 1.0E-4,0-2,3-1|C -0.8277 -1.1544 1.0E-4,1-2,3-1|C -0.1269 1.154 1.0E-4,2-2,3-1|H 1.6248 -1.7042 1.0E-4,4-1|H -0.4335 -2.1842 2.0E-4,5-1|H 0.7728 1.7912 2.0E-4,6-1',
  'N,N-dihydroxyacetamide|C2H5NO3|23501993|3d|11|10|O -1.17 -1.3551 0.0041|O -1.5527 1.0405 -0.0024|O 1.1983 1.279 0.0052|N -0.6724 -0.0491 -8.0E-4,0-1,1-1|C 0.6728 0.1649 -0.0040,2-2,3-1|C 1.5241 -1.0803 -0.0020,4-1|H 1.3105 -1.6828 -0.8892,5-1|H 2.5819 -0.8017 -0.017,5-1|H 1.3296 -1.6657 0.901,5-1|H -1.8289 -1.2839 0.7151,0-1|H -2.2652 0.6813 -0.5574,1-1',
  'N,N-dihydroxycarbamic acid ethyl ester|C3H7NO4|22996606|3d|15|14|O 0.8252 0.3011 0.0026|O -2.6992 -0.3069 -0.0072|O -1.3343 1.7018 0.0028|O -0.3097 -1.691 0.0027|N -1.4416 0.3056 1.0E-4,1-1,2-1|C 2.0633 -0.419 -0.0020,0-1|C 3.2091 0.5704 -0.0035,5-1|C -0.3128 -0.462 0.0045,0-1,3-2,4-1|H 2.121 -1.0508 0.8913,5-1|H 2.1161 -1.0479 -0.8976,5-1|H 3.1543 1.2221 -0.8818,6-1|H 3.1592 1.2192 0.8772,6-1|H 4.1725 0.0531 -0.0071,6-1|H -3.1723 0.2835 -0.6173,1-1|H -2.0256 1.9236 0.649,2-1',
  'N,N-dihydroxyethanamine oxide|C2H7NO3|19777703|3d|13|12|O 1.5505 -0.802 0.2658|O 0.435 1.1394 0.8288|O 0.48 0.4097 -1.2996|N 0.4065 -0.0052 -0.0146,0-1,1-1,2-1|C -0.8219 -0.7879 0.2504,3-1|C -2.0501 0.046 -0.0308,4-1|H -0.7749 -1.669 -0.3979,4-1|H -0.7733 -1.0963 1.2998,4-1|H -2.0915 0.9379 0.6024,5-1|H -2.0889 0.3749 -1.0742,5-1|H -2.9526 -0.5418 0.1655,5-1|H 2.247 -0.2069 -0.0586,0-1|H 1.2078 1.5966 0.457,1-1',
  'N,N-dihydroxynitrous amide|H2N2O3|188330|3d|7|6|O -1.576 -0.7082 0.0468|O -0.4873 1.3611 0.1189|O 1.732 -0.0263 -0.0769|N -0.3516 -0.02 -0.3146,0-1,1-1|N 0.6829 -0.6066 0.2259,2-2,3-1|H -1.899 -0.9413 -0.8403,0-1|H -0.4394 1.8059 -0.7444,1-1',
  'N,N-dihydroxypropionamide|C3H7NO3|22448215|3d|14|13|O 0.461 -1.526 -0.0034|O -1.318 1.5341 -0.0059|O -2.1738 -0.7354 -0.0010|N -1.0924 0.1551 5.0E-4,1-1,2-1|C 1.2689 0.7424 0.0093|C 2.6696 0.1552 -0.0080,4-1|C 0.1847 -0.3254 0.0084,0-2,3-1,4-1|H 1.1485 1.3625 0.9048,4-1|H 1.136 1.3793 -0.8725,4-1|H 2.8274 -0.4597 -0.9003,5-1|H 2.8422 -0.4763 0.8699,5-1|H 3.4177 0.954 -0.0067,5-1|H -1.9814 1.5951 -0.7136,1-1|H -2.7991 -0.2427 0.5567,2-1',
  'N,N-dimethoxyacetamide|C4H9NO3|21989035|3d|17|16|O -0.9366 1.1039 0.4638|O -0.8773 -1.1392 -0.4987|O 1.8389 0.9393 0.514|N -0.2011 -0.0088 0.0104,0-1,1-1|C 1.1721 0.0059 0.0637,2-2,3-1|C 1.8561 -1.2382 -0.4479,4-1|C -1.1308 1.9936 -0.628,0-1|C -1.7212 -1.6565 0.5227,1-1|H 1.5742 -1.4201 -1.4887,5-1|H 2.941 -1.1082 -0.3988,5-1|H 1.5762 -2.0972 0.168,5-1|H -1.7286 2.8395 -0.2777,6-1|H -1.6746 1.4968 -1.438,6-1|H -0.1727 2.3752 -0.9944,6-1|H -2.1431 -2.6016 0.1697,7-1|H -2.5459 -0.9668 0.7271,7-1|H -1.152 -1.8523 1.4373,7-1',
  'N,N-dimethyl-1-nitro-formamide|C3H6N2O3|20026701|3d|14|13|O -0.0481 -1.7829 0.2919|O 1.4628 1.0205 0.8488|O 2.0808 -0.2766 -0.8393|N -1.157 0.2207 -0.0746|N 1.2854 0.1267 0.0155,1-1,2-2|C -1.1479 1.6619 -0.3127,3-1|C -2.4728 -0.4025 -0.0218,3-1|C -0.0033 -0.5679 0.0924,0-2,3-1,4-1|H -1.9616 1.9216 -0.9969,5-1|H -0.2116 1.9986 -0.7616,5-1|H -1.3022 2.1693 0.6437,5-1|H -3.0668 0.0959 0.7498,6-1|H -2.4105 -1.4681 0.2114,6-1|H -2.9584 -0.2813 -0.9945,6-1',
  'N,N-dimethyl-2-nitro-acetamide|C4H8N2O3|14364366|3d|17|16|O -0.1152 1.4912 -0.0050|O 2.4568 0.0262 1.1007|O 2.4574 0.0049 -1.1024|N -1.7871 -0.1156 4.0E-4|N 1.9259 -0.2093 0.0012,1-1,2-2|C -0.451 0.3041 -3.0E-4,0-2,3-1|C 0.579 -0.8045 0.0038,4-1,5-1|C -2.9032 0.8272 -0.0044,3-1|C -2.1626 -1.5241 0.0059,3-1|H 0.4943 -1.4178 0.905,6-1|H 0.4921 -1.4267 -0.891,6-1|H -3.5067 0.6643 0.8931,7-1|H -3.5089 0.6525 -0.8983,7-1|H -2.5443 1.8594 -0.0115,7-1|H -1.7737 -2.0034 -0.8968,8-1|H -3.2506 -1.6358 0.0298,8-1|H -1.7357 -2.0103 0.8874,8-1',
  'N,N-dimethyl-N\',N\'-dinitroso-oxamide|C4H6N4O4|23618786|3d|18|17|O -1.3752 0.0353 -1.8172|O 0.2748 -1.9534 -0.3041|O 1.8408 2.4012 0.1198|O 2.711 -1.4353 0.318|N -2.0413 -0.0010 0.4364|N 1.1803 0.2125 -0.0515|N 0.8788 1.665 -0.1197,2-2,5-1|N 2.5606 -0.2089 0.286,3-2,5-1|C -1.1652 -0.1829 -0.6296,0-2,4-1|C -1.6602 -0.3028 1.813,4-1|C -3.3937 0.5017 0.2478,4-1|C 0.1893 -0.7314 -0.299,1-2,5-1,8-1|H -1.7266 0.6195 2.3982,9-1|H -0.6536 -0.7073 1.9181,9-1|H -2.3686 -1.0336 2.2152,9-1|H -4.1043 -0.2476 0.6081,10-1|H -3.59 0.7036 -0.8085,10-1|H -3.5106 1.4275 0.8181,10-1',
  'N,N-dimethylacetamide|C4H9NO|31374|3d|15|14|O 1.2663 1.2552 0|N -0.667 -0.0353 0|C 0.7159 0.1509 0,0-2,1-1|C -1.2753 -1.3596 0,1-1|C -1.6059 1.0836 0,1-1|C 1.5661 -1.0949 0,2-1|H -0.5658 -2.1856 5.0E-4,3-1|H -1.9046 -1.4493 -0.8911,3-1|H -1.9054 -1.449 0.8905,3-1|H -2.2314 1.0203 -0.8949,4-1|H -1.076 2.0394 -1.0E-4,4-1|H -2.2315 1.0203 0.8949,4-1|H 2.623 -0.8087 -2.0E-4,5-1|H 1.3802 -1.6851 0.9011,5-1|H 1.3799 -1.6852 -0.9011,5-1',
  'N,N-dimethylacetamidine|C4H10N2|6394935|3d|16|15|N -0.6847 -0.0259 0.0544|N 1.3104 1.2754 0.0338|C 0.7038 0.1238 0.0144,0-1,1-2|C -1.2959 -1.3515 0.0259,0-1|C -1.6 1.1033 -0.0687,0-1|C 1.5664 -1.1251 -0.0597,2-1|H -1.1154 -1.8351 -0.9396,3-1|H -2.3807 -1.3009 0.1698,3-1|H -0.8982 -1.983 0.8265,3-1|H -2.5424 0.9114 0.4552,4-1|H -1.8192 1.2926 -1.1241,4-1|H -1.173 2.0126 0.3666,4-1|H 2.6261 -0.8729 -0.1569,5-1|H 1.4374 -1.7139 0.8525,5-1|H 1.2798 -1.7254 -0.9274,5-1|H 2.3276 1.1605 -0.0031,1-1',
  'N,N-dimethylcarbamic acid amidino ester|C4H9N3O2|21326520|3d|18|17|O -0.5499 -0.5191 0|O 0.308 1.6198 7.0E-4|N 1.7299 -0.2104 -6.0E-4|N -2.7105 -1.1763 -0.0010|N -2.2218 1.1318 3.0E-4|C 2.9905 0.5263 -0.0013,2-1|C 1.841 -1.6625 0.0014,2-1|C 0.4684 0.401 4.0E-4,0-1,1-2,2-1|C -1.8555 -0.1105 0,0-1,3-1,4-2|H 3.5574 0.258 0.8945,5-1|H 2.8076 1.6037 -0.0030,5-1|H 3.558 0.2553 -0.8959,5-1|H 2.4013 -1.9663 -0.8884,6-1|H 0.8855 -2.1893 8.0E-4,6-1|H 2.3992 -1.964 0.8933,6-1|H -3.7166 -1.0478 -9.0E-4,3-1|H -2.3628 -2.1291 -8.0E-4,3-1|H -3.2468 1.1742 0,4-1',
  'N,N-dimethylcarbamic acid amino ester|C3H8N2O2|21098722|3d|15|14|O -1.1715 0.7336 -2.0E-4|O -0.6245 -1.4954 1.0E-4|N 1.0516 0.1145 0|N -2.5476 0.2565 0,0-1|C 2.164 -0.8249 -2.0E-4,2-1|C 1.409 1.5297 1.0E-4,2-1|C -0.281 -0.314 1.0E-4,0-1,1-2,2-1|H 2.7702 -0.6548 -0.8945,4-1|H 1.8083 -1.8583 -4.0E-4,4-1|H 2.7702 -0.6551 0.8942,4-1|H 2.0084 1.7357 0.8921,5-1|H 0.5439 2.1951 6.0E-4,5-1|H 2.0077 1.736 -0.8922,5-1|H -2.9128 0.7441 0.8166,3-1|H -2.9129 0.7437 -0.8169,3-1',
  'N,N-dimethylcarbamic acid carbamoyl ester|C4H8N2O3|22939544|3d|17|16|O -0.5538 0.5321 1.0E-4|O 0.2891 -1.6085 3.0E-4|O -2.2168 -1.0822 -2.0E-4|N 1.7262 0.2126 0|N -2.7074 1.1565 1.0E-4|C 1.8913 1.6632 1.0E-4,3-1|C 2.9548 -0.569 -4.0E-4,3-1|C 0.4617 -0.391 3.0E-4,0-1,1-2,3-1|C -1.8451 0.0863 -2.0E-4,0-1,2-2,4-1|H 2.4581 1.9472 0.8919,5-1|H 0.9457 2.208 6.0E-4,5-1|H 2.4572 1.9473 -0.8924,5-1|H 3.5324 -0.3189 -0.8947,6-1|H 2.7416 -1.6408 -5.0E-4,6-1|H 3.5327 -0.3192 0.8939,6-1|H -3.7131 1.0246 1.0E-4,4-1|H -2.3642 2.1111 3.0E-4,4-1',
  'N,N-dimethylcarbamic acid methyl ester|C4H9NO2|123254|3d|16|15|O 1.1895 -0.6776 1.0E-4|O 0.5825 1.5259 4.0E-4|N -1.05 -0.1304 1.0E-4|C -2.1921 0.7784 -7.0E-4,2-1|C -1.3644 -1.5519 2.0E-4,2-1|C 0.2686 0.3368 5.0E-4,0-1,1-2,2-1|C 2.5659 -0.2811 -7.0E-4,0-1|H -2.7929 0.5907 0.8937,3-1|H -2.792 0.5902 -0.8956,3-1|H -1.865 1.8212 -9.0E-4,3-1|H -1.9558 -1.7769 -0.8925,4-1|H -1.9586 -1.7761 0.8913,4-1|H -0.4805 -2.1922 0.0020,4-1|H 2.7924 0.2973 -0.9012,6-1|H 3.1795 -1.186 -0.0010,6-1|H 2.7935 0.2972 0.8998,6-1',
  'N,N-dimethylcarbamimidoyl chloride|C3H7ClN2|40540833|3d|13|12|Cl -1.7786 1.0951 -0.0309|N 0.7029 0.0769 -0.0408|N -1.1979 -1.3932 0.0461|C 1.6954 -0.9938 -0.0236,1-1|C 1.2322 1.4337 0.0535,1-1|C -0.654 -0.2187 -0.0044,0-1,1-1,2-2|H 1.3212 -1.8949 -0.521,3-1|H 1.9533 -1.2474 1.0094,3-1|H 2.6092 -0.6973 -0.5495,3-1|H 0.8998 1.9107 0.9814,4-1|H 0.9002 2.0347 -0.7992,4-1|H 2.3275 1.4471 0.0556,4-1|H -2.2179 -1.2833 0.061,2-1',
  'N,N-dimethylcarbamoyl chloride|C3H6ClNO|6598|3d|12|11|Cl 1.8783 0.9897 -0.0033|O 0.9997 -1.4718 0.0013|N -0.6819 0.1102 6.0E-4|C -1.0879 1.5108 0.0021,2-1|C -1.7785 -0.8553 -0.0032,2-1|C 0.6703 -0.2835 0.0026,0-1,1-2,2-1|H -0.8445 1.9464 -0.9714,3-1|H -0.5535 2.0534 0.7867,3-1|H -2.163 1.6016 0.1825,3-1|H -1.4009 -1.8804 -0.0276,4-1|H -2.3986 -0.6809 -0.8873,4-1|H -2.3744 -0.7158 0.9033,4-1',
  'N,N-dimethylethanamine oxide|C4H11NO|161728|3d|17|16|O 0.3984 -6.0E-4 1.3938|N 0.4123 -1.0E-4 0.0228,0-1|C -0.8152 -0.7005 -0.4854,1-1|C 0.4266 1.418 -0.4721,1-1|C 1.6404 -0.7168 -0.4607,1-1|C -2.0624 0 0.0016,2-1|H -0.7594 -0.7216 -1.5789,2-1|H -0.7687 -1.7233 -0.095,2-1|H 1.3996 1.8434 -0.2087,3-1|H 0.2892 1.4075 -1.5562,3-1|H -0.357 1.9819 0.0385,3-1|H 1.5934 -1.7432 -0.0869,4-1|H 1.6421 -0.689 -1.5533,4-1|H 2.5106 -0.1997 -0.0473,4-1|H -2.9384 -0.616 -0.2296,5-1|H -2.0612 0.1731 1.0818,5-1|H -2.218 0.96 -0.4998,5-1',
  'N,N-dimethylformamide|C3H7NO|6228|3d|12|11|O 1.8969 -0.0047 0|N -0.4461 -0.0117 0|C -0.6211 1.431 0,1-1|C -1.6456 -0.8315 0,1-1|C 0.8159 -0.5832 0,0-2,1-1|H -1.1818 1.7184 0.894,2-1|H -1.1818 1.7183 -0.8939,2-1|H 0.3428 1.9465 0,2-1|H -2.2316 -0.5996 0.8939,3-1|H -1.3969 -1.8962 0,3-1|H -2.2315 -0.5997 -0.8941,3-1|H 0.7702 -1.6845 0,4-1',
  'N,N-dimethylformamidine|C3H8N2|12669390|3d|13|12|N -0.4566 -0.0139 -0.0607|N 1.9576 -0.0045 -0.0101|C -1.658 -0.8332 0.0135,0-1|C -0.6429 1.4278 0.0216,0-1|C 0.7999 -0.5763 0.0356,0-1,1-2|H -1.4896 -1.8203 -0.4301,2-1|H -2.4884 -0.3705 -0.5298,2-1|H -1.9564 -0.9681 1.0579,2-1|H -0.5937 1.7535 1.0656,3-1|H -1.6115 1.7318 -0.389,3-1|H 0.1301 1.9562 -0.546,3-1|H 0.759 -1.6737 0.1444,4-1|H 2.6924 -0.7148 0.0807,1-1',
  'N,N-dimethylhydroxylamine|C2H7NO|27970|3d|11|10|O 4.0E-4 -1.3197 0.1284|N 0 0.0298 -0.4101,0-1|C 1.2024 0.6453 0.1408,1-1|C -1.2029 0.6446 0.1409,1-1|H 1.267 1.6965 -0.16,2-1|H 2.0941 0.1443 -0.2515,2-1|H 1.236 0.5954 1.2354,2-1|H -2.0942 0.143 -0.2515,3-1|H -1.2681 1.6958 -0.1601,3-1|H -1.2363 0.5947 1.2354,3-1|H 6.0E-4 -1.8244 -0.7028,0-1',
  'N,N-dimethylmethanamine oxide|C3H9NO|1145|3d|14|13|O 1.0E-4 7.0E-4 1.3942|N 0 0 0.0231,0-1|C 0.4311 -1.3509 -0.4719,1-1|C -1.3853 0.3017 -0.4725,1-1|C 0.9541 1.0484 -0.4729,1-1|H -0.2772 -2.0868 -0.0817,2-1|H 0.4247 -1.3317 -1.5646,2-1|H 1.435 -1.5402 -0.0821,2-1|H -1.6686 1.2834 -0.0831,3-1|H -1.3653 0.2967 -1.5652,3-1|H -2.0513 -0.4726 -0.0822,3-1|H 1.9458 0.8032 -0.083,4-1|H 0.9402 1.0327 -1.5657,4-1|H 0.6165 2.0127 -0.0836,4-1',
  'N,N-dimethylnitramide|C2H6N2O2|20120|3d|12|11|O 1.3327 1.0787 0.0015|O 1.2672 -1.1196 0.1044|N -0.6292 0.0208 -0.2931|N 0.7426 -0.0078 -0.0316,0-1,1-2,2-1|C -1.341 1.2197 0.1583,2-1|C -1.3724 -1.1918 0.0604,2-1|H -0.9114 2.1298 -0.2757,4-1|H -1.3224 1.3109 1.2504,4-1|H -2.3876 1.1982 -0.1668,4-1|H -1.3611 -1.3719 1.1416,5-1|H -0.9659 -2.0741 -0.4475,5-1|H -2.4172 -1.1166 -0.2631,5-1',
  'N,N-dimethylnitrous amide|C2H6N2O|6124|3d|11|10|O 1.7381 0.0342 0.0748|N -0.3584 0.016 0.2857|N 0.6938 0.633 -0.209,0-2,1-1|C -1.6068 0.7119 -0.0409,1-1|C -0.4667 -1.3951 -0.1106,1-1|H -1.8112 0.7177 -1.1191,3-1|H -1.5791 1.752 0.3078,3-1|H -2.4562 0.2401 0.4669,3-1|H -0.5459 -1.5145 -1.1984,4-1|H -1.3522 -1.8534 0.3461,4-1|H 0.3879 -1.9864 0.2407,4-1',
  'N,N-dimethylolcarbamic acid methyl ester|C4H9NO4|78628|3d|18|17|O 1.6514 -0.3962 -0.3223|O -0.8088 -2.366 0.5209|O -2.2553 1.4581 -0.6339|O 0.9365 1.5736 0.5953|N -0.6039 -0.0751 0.0249|C -0.8278 -1.4095 -0.5273,1-1,4-1|C -1.7786 0.6778 0.4517,2-1,4-1|C 0.6856 0.4593 0.1398,0-1,3-2,4-1|C 3.0009 0.078 -0.2491,0-1|H -0.0592 -1.6755 -1.2582,5-1|H -1.8006 -1.4425 -1.0276,5-1|H -1.5038 1.3548 1.2662,6-1|H -2.5598 -0.0080 0.7939,6-1|H 0.0126 -2.2198 1.0199,1-1|H -3.0334 1.9456 -0.3141,2-1|H 3.6562 -0.7007 -0.6482,8-1|H 3.278 0.2709 0.7917,8-1|H 3.118 0.9809 -0.8558,8-1',
  'N,N-dimethylolformamide|C3H7NO3|19594542|3d|14|13|O 0.3156 1.9205 -0.4117|O 2.1511 -0.5104 -0.4967|O -2.3352 -0.2902 -0.2606|N -0.0554 -0.2906 0.2838|C 0.0077 1.1021 0.7061,0-1,3-1|C 1.1624 -1.0866 0.3419,1-1,3-1|C -1.2462 -0.8447 -0.1627,2-2,3-1|H 0.7712 1.2235 1.4806,4-1|H -0.9658 1.411 1.0991,4-1|H 0.9735 -2.1132 0.0144,5-1|H 1.5225 -1.0967 1.3754,5-1|H -1.1292 -1.9035 -0.4458,6-1|H 0.3478 2.8384 -0.0926,0-1|H 2.9503 -1.0578 -0.4126,1-1',
  'N,N-dimethylolnitramide|C2H6N2O4|9543151|3d|14|13|O 1.999 -1.1475 -0.6952|O -2.2414 -1.041 0.2483|O 0.8389 1.8675 0.3525|O -1.0596 1.4115 -0.6647|N 0.0397 -0.2302 0.4021|N -0.0737 1.1041 0.0156,2-1,3-2,4-1|C 1.394 -0.7777 0.5403,0-1,4-1|C -0.8968 -1.1866 -0.1989,1-1,4-1|H 1.3577 -1.6793 1.1631,6-1|H 2.0713 -0.0951 1.0664,6-1|H -0.8834 -1.1325 -1.2942,7-1|H -0.6151 -2.2129 0.0647,7-1|H 1.9694 -0.3632 -1.2687,0-1|H -2.2069 -0.9839 1.2183,1-1',
  'N-(1,1-dimethoxyethyl)hydroxylamine|C4H11NO3|21269459|3d|19|18|O -1.0692 0.8311 -0.602|O -0.1865 -0.9545 0.726|O 2.2845 0.0731 0.6216|N 1.1894 0.9362 0.2217,2-1|C 0.1032 0.056 -0.2602,0-1,1-1,3-1|C 0.5516 -0.5891 -1.5885,4-1|C -1.6594 1.5238 0.492,0-1|C -1.2137 -1.8766 0.3894,1-1|H 0.8755 0.169 -2.3114,5-1|H -0.2788 -1.1211 -2.067,5-1|H 1.3606 -1.3118 -1.4383,5-1|H 1.6057 1.4468 -0.5555,3-1|H -2.5703 2.0098 0.1316,6-1|H -0.9878 2.2999 0.8698,6-1|H -1.9331 0.8379 1.2983,6-1|H -1.4443 -2.4646 1.2822,7-1|H -0.8716 -2.5675 -0.3857,7-1|H -2.1272 -1.3693 0.0682,7-1|H 2.4503 0.4275 1.5115,2-1',
  'N-(1,2-diamino-2-nitroso-vinyl)hydroxylamine|C2H6N4O2|250883|3d|14|13|O 2.7911 -0.8159 0.0082|O -2.576 -0.911 0.0016|N 1.4123 -0.8489 -0.0074,0-1|N 1.2948 1.5319 -0.0025|N -1.5114 1.3938 0.0033|N -1.3391 -0.9285 -0.0018,1-2|C 0.648 0.3113 -0.0026,2-1,3-1|C -0.7197 0.2673 0.0011,4-1,5-1,6-2|H 0.9783 -1.7638 -8.0E-4,2-1|H 0.7808 2.4016 1.0E-4,3-1|H 2.3071 1.5401 -0.0066,3-1|H -1.1003 2.3171 0.0048,4-1|H -2.52 1.2992 0.0049,4-1|H 3.0091 -1.2551 -0.8313,0-1',
  'N-(1,2-diaminoethyl)acetamide|C4H11N3O|21284890|3d|19|18|O -1.4967 -0.784 -1.0132|N -0.2572 0.6944 0.289|N 1.791 1.7211 -0.208|N 1.1224 -1.9365 0.2858|C 1.042 0.474 -0.328,1-1,2-1|C 1.8169 -0.6536 0.3666,3-1,4-1|C -1.4129 0.0439 -0.1099,0-2,1-1|C -2.6055 0.4407 0.7177,6-1|H 0.8965 0.2346 -1.3876,4-1|H 1.9778 -0.415 1.4253,5-1|H 2.8039 -0.7647 -0.0974,5-1|H -0.2989 1.3441 1.0684,1-1|H 1.2454 2.478 -0.618,2-1|H 1.9077 1.9564 0.7767,2-1|H 0.2371 -1.8778 0.7867,3-1|H 1.6722 -2.6472 0.7672,3-1|H -2.652 1.5285 0.8225,7-1|H -3.5222 0.0977 0.23,7-1|H -2.5301 -0.018 1.7074,7-1',
  'N-(1,2-dichloro-2-nitroso-vinyl)hydroxylamine|C2H2Cl2N2O2|74862|3d|10|9|Cl -1.0753 1.8396 -0.0413|Cl 1.1234 -1.8924 -0.0928|O -2.9791 -0.3074 0.0755|O 2.7758 0.3822 0.2959|N -1.6572 -0.7004 0.0794,2-1|N 1.6948 0.7068 -0.2089,3-2|C -0.5922 0.162 -0.0195,0-1,4-1|C 0.7098 -0.1904 -0.0884,1-1,5-1,6-2|H -1.4818 -1.6991 0.0833,4-1|H -3.3217 -0.756 0.867,2-1',
  'N-(1,2-dihydroxyethyl)-N-methyl-formamide|C4H9NO3|21849640|3d|17|16|O 1.4758 1.6039 0.5004|O 1.2532 -1.9484 -0.2811|O -2.6301 -0.5689 0.1514|N -0.4847 0.372 -0.0035|C 0.8943 0.3055 0.4986,0-1,3-1|C 1.7708 -0.6275 -0.3309,1-1,4-1|C -0.8303 1.3699 -1.0092,3-1|C -1.4491 -0.5065 0.4744,2-2,3-1|H 0.8542 -0.0579 1.5323,4-1|H 1.8104 -0.3027 -1.3765,5-1|H 2.7967 -0.6344 0.0529,5-1|H -0.7518 2.3656 -0.564,6-1|H -1.8524 1.2268 -1.3699,6-1|H -0.1394 1.2825 -1.852,6-1|H -1.0366 -1.1985 1.2272,7-1|H 2.3657 1.5272 0.8848,0-1|H 1.8406 -2.5059 -0.8191,1-1',
  'N-(1,2-dihydroxyethyl)carbamic acid methyl ester|C4H9NO4|20663707|3d|18|17|O -2.1433 -1.6885 0.2654|O -1.7411 1.8802 -0.2011|O 2.1178 -0.5009 -0.5311|O 1.0715 0.8395 1.0134|N -0.0996 -0.713 -0.2508|C -1.4256 -0.4626 0.2866,0-1,4-1|C -2.1825 0.5733 -0.536,1-1,5-1|C 1.0326 -0.0404 0.1595,2-1,3-2,4-1|C 3.3703 0.1123 -0.2058,2-1|H -1.3296 -0.1311 1.3266,5-1|H -3.2561 0.5144 -0.3261,6-1|H -2.0425 0.411 -1.6106,6-1|H -0.0050 -1.4156 -0.9775,4-1|H -1.5684 -2.3559 0.6766,0-1|H -2.254 2.503 -0.7438,1-1|H 4.1445 -0.3465 -0.8264,8-1|H 3.6147 -0.0615 0.8465,8-1|H 3.3347 1.184 -0.4235,8-1',
  'N-(1,2-dihydroxyethyl)formamide|C3H7NO3|23515120|3d|14|13|O -1.6025 -1.5003 -0.3277|O -0.6542 1.9807 -0.0339|O 2.1373 0.3654 -0.535|N 0.4446 -0.8325 0.5436|C -0.6806 -0.4203 -0.2767,0-1,3-1|C -1.3796 0.8065 0.2974,1-1,4-1|C 1.7351 -0.3994 0.3323,2-2,3-1|H -0.3225 -0.2176 -1.2923,4-1|H -1.4767 0.739 1.3867,5-1|H -2.3868 0.9014 -0.123,5-1|H 0.2617 -1.462 1.319,3-1|H -1.0913 -2.293 -0.5635,0-1|H 2.4179 -0.8403 1.0771,6-1|H -1.1391 2.733 0.346,1-1',
  'N-(1-amino-1-nitroso-ethyl)acetamide|C4H9N3O2|23621263|3d|18|17|O 1.7309 -0.9703 -0.8663|O -2.2884 -1.177 0.7066|N 0.5353 0.5434 0.4483|N -1.6368 1.3837 0.575|N -1.27 -1.0466 0.0181,1-2|C -0.8079 0.3881 -0.1194,2-1,3-1,4-1|C -0.822 0.744 -1.6135,5-1|C 1.6704 -0.1372 0.0336,0-2,2-1|C 2.8885 0.2718 0.8176,7-1|H -0.421 1.7501 -1.7876,6-1|H -1.8389 0.7115 -2.0245,6-1|H -0.2175 0.0503 -2.2089,6-1|H 0.6268 1.2152 1.2045,2-1|H -2.5961 1.3347 0.2336,3-1|H -1.6722 1.1594 1.5685,3-1|H 2.7016 0.1568 1.8891,8-1|H 3.7363 -0.3601 0.5388,8-1|H 3.1329 1.315 0.5992,8-1',
  'N-(1-amino-2-hydroxy-ethyl)acetamide|C4H10N2O2|21918421|3d|18|17|O 1.3632 1.8618 -0.1796|O -1.4627 0.9537 0.89|N -0.3129 -0.7209 -0.2464|N 1.7214 -1.7457 0.3088|C 1.0102 -0.474 0.307,2-1,3-1|C 1.7767 0.5467 -0.5327,0-1,4-1|C -1.4334 0.0173 0.0959,1-2,2-1|C -2.6625 -0.4389 -0.6429,6-1|H 0.8916 -0.11 1.3341,4-1|H 2.852 0.4914 -0.3295,5-1|H 1.615 0.3997 -1.6063,5-1|H -0.3983 -1.4629 -0.9346,2-1|H 1.214 -2.4126 0.8885,3-1|H 2.6366 -1.6285 0.7417,3-1|H -2.7649 -1.5258 -0.5747,7-1|H -3.5499 0.0241 -0.2025,7-1|H -2.5868 -0.1448 -1.6933,7-1|H 1.8744 2.4792 -0.7303,0-1',
  'N-(1-aminoethyl)acetamide|C4H10N2O|18315181|3d|17|16|O -1.4631 1.0784 -0.7079|N -0.0287 -0.5174 0.1919|N 2.1871 -0.9963 -0.4394|C 1.2208 0.0767 -0.2485,1-1,2-1|C 1.7464 1.0768 0.7746,3-1|C -1.2666 0.0414 -0.0797,0-2,1-1|C -2.3959 -0.7597 0.5091,5-1|H 1.0525 0.5887 -1.2021,3-1|H 0.0237 -1.3682 0.744,1-1|H 1.9066 0.6069 1.752,4-1|H 1.0307 1.8936 0.92,4-1|H 2.6948 1.5156 0.446,4-1|H 2.3362 -1.4834 0.4432,2-1|H 1.7987 -1.6853 -1.082,2-1|H -2.4113 -0.6247 1.594,6-1|H -2.2719 -1.821 0.2753,6-1|H -3.3466 -0.4187 0.0901,6-1',
  'N-(1-aminoethyl)hydroxylamine|C2H8N2O|19078364|3d|13|12|O 1.9069 0.0050 0.192|N 0.7298 -0.6201 -0.3853,0-1|N -1.6387 -0.769 0.0258|C -0.4112 -0.0299 0.3164,1-1,2-1|C -0.5867 1.414 -0.1489,3-1|H -0.249 -0.0514 1.4004,3-1|H -0.7354 1.4788 -1.2336,4-1|H -1.4575 1.8734 0.3335,4-1|H 0.2834 2.0284 0.1079,4-1|H 0.8557 -1.5826 -0.0751,1-1|H -1.8047 -0.7684 -0.9799,2-1|H -1.5108 -1.7446 0.2913,2-1|H 2.3649 0.2668 -0.6246,0-1',
  'N-(1-aminoethylidene)acetamide|C4H8N2O|18722856|3d|15|14|O -1.7828 -0.0485 1.1217|N 0.085 0.809 0.0286|N 2.4732 0.4734 -0.0495|C 1.1576 0.0761 0.0041,1-2,2-1|C 0.9416 -1.4216 0.0568,3-1|C -1.1492 0.2029 0.0989,0-2,1-1|C -1.7254 -0.0913 -1.2607,5-1|H 0.4266 -1.7712 -0.8418,4-1|H 1.9021 -1.9454 0.1038,4-1|H 0.377 -1.7041 0.9502,4-1|H -2.19 -1.0811 -1.249,6-1|H -2.4772 0.6655 -1.4996,6-1|H -0.9551 -0.0806 -2.0369,6-1|H 3.2403 -0.1903 -0.0608,2-1|H 2.7166 1.4576 -0.0814,2-1',
  'N-(1-aminoethylidene)formamide|C3H6N2O|12718062|3d|12|11|O 2.4716 0.1389 0.1895|N -2.1625 0.7109 0.0751|N 0.2445 0.64 -0.1087|C -0.932 0.1 -2.0E-4,1-1,2-2|C -0.9669 -1.4141 0.0303,3-1|C 1.3453 -0.1757 -0.1861,0-2,2-1|H -0.2911 -1.8203 0.7889,4-1|H -0.7404 -1.8218 -0.9595,4-1|H -1.9727 -1.7605 0.2932,4-1|H -2.2414 1.7221 0.0552,1-1|H -3.0262 0.1837 0.1478,1-1|H 1.2522 -1.1382 -0.7129,5-1',
  'N-(1-aminopropyl)formamide|C4H10N2O|21390634|3d|17|16|O 2.3923 -0.4524 -0.5538|N 0.5773 0.3392 0.6868|N -1.2197 1.6606 -0.0611|C -0.3683 0.5276 -0.3999,1-1,2-1|C -1.1928 -0.7397 -0.6732,3-1|C -2.0477 -1.2047 0.501,4-1|C 1.8589 -0.1307 0.5001,0-2,1-1|H 0.1995 0.7709 -1.3058,3-1|H -1.8465 -0.5693 -1.5378,4-1|H -0.5146 -1.5567 -0.9494,4-1|H -2.7881 -0.4498 0.7827,5-1|H -1.433 -1.4313 1.3776,5-1|H -2.5895 -2.1166 0.2292,5-1|H 0.268 0.5551 1.6295,1-1|H -1.8633 1.8489 -0.8286,2-1|H -0.6439 2.4946 0.0434,2-1|H 2.3922 -0.1942 1.4629,6-1',
  'N-(1-aminovinyl)acetamide|C4H8N2O|20497539|3d|15|14|O 1.368 -1.2591 3.0E-4|N 0.0167 0.6547 0.0023|N -1.4651 -1.2709 -0.0016|C 1.2206 -0.0399 0.0023,0-2,1-1|C -1.2491 0.0842 0,1-1,2-1|C 2.4018 0.895 -0.0028,3-1|C -2.2928 0.9361 -6.0E-4,4-2|H 0.0584 1.6718 0.0026,1-1|H 2.3587 1.5549 0.8683,5-1|H 3.3299 0.3181 0.0366,5-1|H 2.3947 1.495 -0.9171,5-1|H -2.409 -1.6372 -0.0038,2-1|H -0.6748 -1.9024 -0.0019,2-1|H -2.1577 2.0135 7.0E-4,6-1|H -3.316 0.572 -0.0024,6-1',
  'N-(1-aminovinylamino)formamide|C3H7N3O|45371728|3d|14|13|O 2.4013 -0.6971 -0.6167|N -0.1061 -0.3122 0.5346|N 0.9077 0.6005 0.6241,1-1|N -1.6679 1.1748 -0.5502|C -1.3532 -0.0497 -0.0071,1-1,3-1|C -2.2863 -1.0238 -0.0027,4-2|C 2.1044 0.3076 0.0179,0-2,2-1|H 0.0686 -1.2261 0.9388,1-1|H 0.7187 1.4457 1.1513,2-1|H -2.5862 1.3432 -0.9415,3-1|H -0.9647 1.9026 -0.5556,3-1|H -2.0806 -2.0047 0.4151,5-1|H -3.2768 -0.8623 -0.4169,5-1|H 2.8263 1.1263 0.1726,6-1',
  'N-(1-chloro-2-nitroso-vinyl)hydroxylamine|C2H3ClN2O2|324501|3d|10|9|Cl 0.3811 2.0601 0.0268|O 2.3133 -1.3098 0.0436|O -2.7013 -0.7524 0.0029|N 1.8589 -0.013 -0.046,1-1|N -1.8083 0.0996 0.0109,2-2|C 0.5376 0.3284 -0.0181,0-1,3-1|C -0.5814 -0.4129 -0.02,4-1,5-2|H 2.5539 0.7222 0.0126,3-1|H -0.4741 -1.496 -0.049,6-1|H 3.0296 -1.3158 -0.6138,1-1',
  'N-(1-chloroethyl)carbamoyl chloride|C3H5Cl2NO|12573467|3d|12|11|Cl 2.364 -1.1693 -0.4602|Cl -2.5777 -0.8765 0.5405|O -1.4383 1.1011 -0.7904|N -0.0369 -0.4349 0.2071|C 1.2149 0.1633 -0.2101,0-1,3-1|C 1.7524 1.1314 0.8311,4-1|C -1.2784 0.0848 -0.1181,1-1,2-2,3-1|H 1.076 0.6737 -1.1684,4-1|H 2.7073 1.563 0.5134,5-1|H 1.9026 0.6391 1.7987,5-1|H 1.0478 1.9549 0.9912,5-1|H 2.0E-4 -1.2742 0.7769,3-1',
  'N-(1-chloroethyl)formamide|C3H6ClNO|23462941|3d|12|11|Cl 2.1559 0.9611 0.2669|O -2.1659 -0.2125 0.575|N -0.2573 0.4901 -0.5746|C 0.7427 -0.1168 0.2795,0-1,2-1|C 1.1352 -1.5027 -0.2061,3-1|C -1.6105 0.3809 -0.3406,1-2,2-1|H 0.3643 -0.1671 1.3054,3-1|H 1.5197 -1.4756 -1.232,4-1|H 0.2682 -2.1723 -0.2014,4-1|H 1.9039 -1.9436 0.4373,4-1|H 0.0597 1.0084 -1.3882,2-1|H -2.1824 0.9172 -1.1156,5-1',
  'N-(1-chloroethyl)nitrous amide|C2H5ClN2O|23619354|3d|11|10|Cl 2.0799 -1.1608 -0.0587|O -2.4489 -0.3365 0.0226|N -0.3864 -0.3696 -0.2441|N -1.4297 0.3613 0.0411,1-2,2-1|C 0.8578 0.0733 0.3738,0-1,2-1|C 1.3273 1.4324 -0.1347,4-1|H 0.7859 0.075 1.4675,4-1|H 1.424 1.4457 -1.2266,5-1|H 2.3043 1.689 0.29,5-1|H 0.6312 2.2285 0.1508,5-1|H -0.5773 -1.3418 -0.0080,2-1',
  'N-(1-cyano-1-methyl-ethyl)nitrous amide|C4H7N3O|21328829|3d|15|14|O -2.7407 0.3512 0.063|N -0.8414 -0.2844 0.5837|N -1.538 0.608 -0.0532,0-2,1-1|N 1.8681 1.7188 0.0114|C 0.4803 -0.5229 -0.0038,1-1|C 0.3129 -1.0218 -1.444,4-1|C 1.2028 -1.5814 0.8377,4-1|C 1.2562 0.7326 0.0053,3-3,4-1|H -0.3169 -1.9186 -1.4891,5-1|H -0.1215 -0.2682 -2.1122,5-1|H 1.2858 -1.2897 -1.8755,5-1|H 0.6538 -2.5305 0.8477,6-1|H 1.3247 -1.2547 1.8779,6-1|H 2.2063 -1.784 0.444,6-1|H -1.3764 -1.148 0.6615,1-1',
  'N-(1-cyanoethyl)-N-methyl-nitrous amide|C4H7N3O|23278236|3d|15|14|O -2.6951 0.1795 0.4282|N -0.6121 0.2052 0.1103|N -1.7566 -0.3969 -0.1348,0-2,1-1|N 2.7746 0.6916 0.3538|C 0.5611 -0.4937 -0.433,1-1|C 0.5427 -1.9497 0.0229,4-1|C -0.6118 1.5949 -0.3563,1-1|C 1.7973 0.1691 0.0088,3-3,4-1|H 0.5363 -0.4864 -1.5324,4-1|H 0.4935 -2.0348 1.1158,5-1|H -0.2919 -2.516 -0.405,5-1|H 1.4611 -2.4604 -0.2925,5-1|H -0.6619 1.6651 -1.4509,6-1|H 0.2715 2.1486 -0.0192,6-1|H -1.4552 2.1699 0.0494,6-1',
  'N-(1-cyanoethyl)formamide|C4H6N2O|3015373|3d|13|12|O 2.5511 -0.1295 -0.6185|N 0.5815 -0.426 0.6074|N -2.7308 -0.7208 -0.1107|C -0.3208 0.3235 -0.2295,1-1|C -0.3376 1.79 0.1808,3-1|C -1.6675 -0.2586 -0.1619,2-3,3-1|C 1.9242 -0.5787 0.3324,0-2,1-1|H 0.0425 0.2603 -1.2623,3-1|H -1.0117 2.3709 -0.4585,4-1|H 0.6627 2.2305 0.1059,4-1|H -0.674 1.9117 1.2174,4-1|H 0.2219 -0.8368 1.465,1-1|H 2.4124 -1.1843 1.1137,6-1',
  'N-(1-cyanopropyl)nitrous amide|C4H7N3O|23623838|3d|15|14|O 2.8931 -0.2421 0.3341|N 0.9195 -0.8284 0.11|N 1.9374 -0.2441 -0.4485,0-2,1-1|N -0.5296 2.2607 0.1557|C -1.4977 -1.099 0.3487|C -0.3734 -0.3186 -0.35,1-1,4-1|C -2.8896 -0.652 -0.0849,4-1|C -0.4598 1.1234 -0.065,3-3,5-1|H -1.4235 -0.9901 1.439,4-1|H -1.3916 -2.1689 0.1283,4-1|H -0.4679 -0.4812 -1.4325,5-1|H -3.0042 -0.7251 -1.1712,6-1|H -3.6481 -1.2918 0.3779,6-1|H -3.0981 0.3786 0.2177,6-1|H 1.004 -0.7895 1.1245,1-1',
  'N-(1-cyanovinyl)formamide|C4H4N2O|535177|3d|11|10|O 1.9733 0.3714 -9.0E-4|N 0.2888 -1.2566 7.0E-4|N -0.405 2.1066 3.0E-4|C -0.8078 -0.4438 1.0E-4,1-1|C 1.5852 -0.7903 3.0E-4,0-2,1-1|C -2.0478 -0.9478 -7.0E-4,3-2|C -0.5868 0.9604 1.0E-4,2-3,3-1|H 0.1379 -2.2623 0.0011,1-1|H 2.2966 -1.6331 7.0E-4,4-1|H -2.224 -2.0191 -8.0E-4,5-1|H -2.9231 -0.305 -0.0012,5-1',
  'N-(1-ethoxyethyl)hydroxylamine|C4H11NO2|20501663|3d|18|17|O 0.5549 -0.4021 0.2877|O -1.433 1.4204 0.6289|N -1.3721 0.7491 -0.6563,1-1|C -0.6799 -0.5253 -0.4316,0-1,2-1|C -1.5728 -1.4818 0.3578,3-1|C 1.6263 0.0729 -0.5174,0-1|C 2.8766 0.1668 0.3309,5-1|H -0.4836 -0.99 -1.4057,3-1|H -1.7601 -1.1141 1.373,4-1|H -2.5336 -1.6397 -0.1428,4-1|H -1.0783 -2.4536 0.4675,4-1|H 1.798 -0.6195 -1.3489,5-1|H 1.3892 1.0621 -0.922,5-1|H -0.7714 1.3846 -1.1778,2-1|H 2.7196 0.8469 1.1747,6-1|H 3.1304 -0.811 0.7533,6-1|H 3.7239 0.5268 -0.2595,6-1|H -2.3805 1.6365 0.6513,1-1',
  'N-(1-ethylvinyl)nitrous amide|C4H8N2O|23619033|3d|15|14|O -2.7234 0.6916 -0.054|N -0.6606 0.3241 0.2082|N -1.836 -0.1605 -0.1653,0-2,1-1|C 1.7551 0.2828 0.6098|C 0.4872 -0.4196 0.18,1-1,3-1|C 2.4522 0.9803 -0.5511,3-1|C 0.5255 -1.6988 -0.2276,4-2|H 1.5329 1.0117 1.3991,3-1|H 2.4506 -0.4385 1.058,3-1|H 2.7347 0.2664 -1.3321,5-1|H 1.8059 1.7412 -1.0012,5-1|H 3.3635 1.4754 -0.201,5-1|H -0.6046 1.2885 0.5162,1-1|H -0.351 -2.2471 -0.5554,6-1|H 1.4639 -2.2454 -0.2448,6-1',
  'N-(1-formamidoethyl)formamide|C4H8N2O2|88610|3d|16|15|O 2.6062 0.8308 0.7391|O -2.6064 0.8306 0.7392|N 1.1954 -0.2162 -0.8014|N -1.1954 -0.2161 -0.8015|C 0 -0.3071 0.0212,2-1,3-1|C 3.0E-4 -1.607 0.8224,4-1|C 2.3745 0.3426 -0.3595,0-2,2-1|C -2.3746 0.3425 -0.3595,1-2,3-1|H 0 0.5353 0.7232,4-1|H 0.8873 -1.6747 1.4614,5-1|H 5.0E-4 -2.4792 0.1585,5-1|H -0.8866 -1.675 1.4613,5-1|H 1.158 -0.5995 -1.7409,2-1|H -1.1579 -0.5993 -1.7411,3-1|H 3.1431 0.3002 -1.1488,6-1|H -3.1431 0.3002 -1.1488,7-1',
  'N-(1-formylpropyl)nitrous amide|C4H8N2O2|21117289|3d|16|15|O 0.5242 -2.0288 -0.5313|O -2.7627 0.6528 -0.2584|N -0.7119 0.3545 -0.2215|N -1.8699 -0.0788 0.1818,1-2,2-1|C 0.3785 0.0683 0.7092,2-1|C 1.4701 1.134 0.5713,4-1|C 2.0533 1.2097 -0.8346,5-1|C 0.9184 -1.3117 0.3835,0-2,4-1|H 0.0385 0.0622 1.7536,4-1|H 1.0733 2.1176 0.8514,5-1|H 2.2847 0.9101 1.2714,5-1|H 2.503 0.2601 -1.1401,6-1|H 1.3016 1.493 -1.5774,6-1|H 2.8421 1.969 -0.8642,6-1|H -0.7878 1.353 -0.4103,2-1|H 1.7235 -1.6638 1.0524,7-1',
  'N-(1-formylvinyl)formamide|C4H5NO2|17805103|3d|12|11|O 2.1536 -1.2908 0|O -2.8143 -0.6351 1.0E-4|N -0.4876 -0.3597 -7.0E-4|C 0.5752 0.4925 -3.0E-4,2-1|C 1.9385 -0.0843 5.0E-4,0-2,3-1|C 0.4374 1.822 0,3-2|C -1.8028 0.0554 4.0E-4,1-2,2-1|H -0.2971 -1.3578 -0.0016,2-1|H 2.7685 0.6423 0.0012,4-1|H -0.4911 2.3745 -6.0E-4,5-1|H 1.3202 2.4581 6.0E-4,5-1|H -1.9448 1.1401 0.0024,6-1',
  'N-(1-hydrazinoprop-2-enylidene)formamide|C4H7N3O|18521614|3d|15|14|O 2.9003 -0.055 0.3916|N -1.534 0.8278 0.1397|N 0.7781 0.632 -0.1846|N -1.4357 2.2022 0.0273,1-1|C -0.395 0.0527 -0.0473,1-1,2-2|C -0.5323 -1.4563 -0.0594,4-1|C -1.7003 -2.0924 0.0762,5-2|C 1.9189 -0.1109 -0.3436,0-2,2-1|H -2.4633 0.4345 0.2332,1-1|H 0.3637 -2.0564 -0.1725,5-1|H -2.3326 2.6123 0.2843,3-1|H -0.7677 2.5401 0.7194,3-1|H -1.7221 -3.1779 0.0639,6-1|H -2.6512 -1.5908 0.1994,6-1|H 1.9368 -0.7693 -1.23,7-1',
  'N-(1-hydroperoxypropyl)hydroxylamine|C3H9NO3|17953382|3d|16|15|O -1.1451 -0.6847 -0.5515|O -0.2726 1.8641 -0.5219|O -2.2819 -0.7928 0.3512,0-1|N -0.0559 1.0852 0.6831,1-1|C 1.2498 -0.6848 -0.5105|C -0.0248 -0.322 0.2688,0-1,3-1,4-1|C 2.5303 -0.465 0.2808,4-1|H -0.0477 -0.9438 1.173,5-1|H 1.2952 -0.119 -1.4497,4-1|H 1.1921 -1.7391 -0.8101,4-1|H 2.5141 -1.031 1.2175,6-1|H 2.6781 0.593 0.5181,6-1|H 3.3944 -0.8 -0.3019,6-1|H -0.9234 1.269 1.185,3-1|H 0.4444 2.5132 -0.4232,1-1|H -2.6518 0.0836 0.1494,2-1',
  'N-(1-hydroperoxyvinyl)acetamide|C4H7NO3|20661507|3d|15|14|O -1.207 -0.8059 0.2566|O 1.4034 -1.3783 0.085|O -2.5407 -0.9854 -0.2955,0-1|N 0.506 0.7849 -0.0246|C 1.5252 -0.1604 -0.0142,1-2,3-1|C -0.846 0.521 0.0762,0-1,3-1|C 2.8817 0.4849 -0.1316,4-1|C -1.7225 1.5392 0.048,5-2|H 0.769 1.7631 -0.1246,3-1|H 3.0607 1.1291 0.7339,6-1|H 2.9338 1.0801 -1.0477,6-1|H 3.6561 -0.2863 -0.1674,6-1|H -2.7905 1.3904 0.1617,7-1|H -1.3896 2.5655 -0.0768,7-1|H -2.9962 -1.0501 0.5615,2-1',
  'N-(1-hydroxy-1-methyl-ethyl)formamide|C4H9NO2|21331431|3d|16|15|O 1.9508 0.7711 0.0858|O -2.1884 -0.5312 -0.018|N -0.3582 0.9302 0.0228|C 0.7575 -0.0123 7.0E-4,0-1,2-1|C 0.7256 -0.9493 1.2086,3-1|C 0.8054 -0.7958 -1.3116,3-1|C -1.6927 0.5875 0.0116,1-2,2-1|H 0.7087 -0.3759 2.1428,4-1|H 1.6252 -1.5747 1.2422,4-1|H -0.1469 -1.6094 1.1998,4-1|H 0.8632 -0.1132 -2.1675,5-1|H -0.076 -1.431 -1.4439,5-1|H 1.6971 -1.4314 -1.3567,5-1|H -0.1218 1.9174 0.042,2-1|H 2.7113 0.1651 0.071,0-1|H -2.3209 1.4934 0.0323,6-1',
  'N-(1-hydroxyethoxy)acetamide|C4H9NO3|22149873|3d|17|16|O 0.5383 0.5203 0.0309|O 1.9685 -1.2898 -0.5036|O -2.0349 1.2623 -0.354|N -0.519 -0.3892 0.2189,0-1|C 1.7701 -0.1438 0.3191,0-1,1-1|C 2.9059 0.8467 0.1131,4-1|C -1.7742 0.1084 -0.022,2-2,3-1|C -2.8548 -0.9149 0.1978,6-1|H 1.763 -0.4721 1.3651,4-1|H 2.9204 1.2096 -0.9209,5-1|H 2.7848 1.7198 0.762,5-1|H 3.875 0.3785 0.3115,5-1|H -0.2949 -1.3373 0.5013,3-1|H -3.2267 -0.8285 1.2222,7-1|H -3.6736 -0.7334 -0.5042,7-1|H -2.4807 -1.9299 0.0358,7-1|H 2.3741 -0.999 -1.3375,1-1',
  'N-(1-hydroxyethyl)-N-methyl-formamide|C4H9NO2|20551264|3d|16|15|O 1.8777 -0.0874 0.8967|O -2.1237 0.8684 0.3196|N -0.2607 -0.5141 -0.0386|C 0.7449 0.5061 0.2739,0-1,2-1|C 1.1979 1.2587 -0.969,3-1|C 0.1763 -1.8372 -0.4677,2-1|C -1.6123 -0.1945 -0.0149,1-2,2-1|H 0.3056 1.2181 0.9817,3-1|H 1.6928 0.5863 -1.6784,4-1|H 1.9271 2.0326 -0.7066,4-1|H 0.3529 1.732 -1.4787,4-1|H 0.8385 -1.7329 -1.3314,5-1|H -0.6763 -2.4622 -0.7476,5-1|H 0.711 -2.3207 0.3544,5-1|H -2.2427 -1.0458 -0.3196,6-1|H 2.5007 0.6262 1.1164,0-1',
  'N-(1-hydroxyethyl)acetamide|C4H9NO2|19967814|3d|16|15|O -2.1536 0.9749 -0.4597|O 1.458 -1.0947 -0.6917|N 0.0311 0.5167 0.192|C -1.2171 -0.0718 -0.2504,0-1,2-1|C -1.782 -1.0315 0.7831,3-1|C 1.2658 -0.0527 -0.0708,1-2,2-1|C 2.3978 0.7593 0.4975,5-1|H -1.0585 -0.5938 -1.2001,3-1|H -0.0181 1.3759 0.7312,2-1|H -1.9741 -0.5168 1.7314,4-1|H -1.0932 -1.8595 0.9774,4-1|H -2.7393 -1.4415 0.4439,4-1|H 2.2983 0.8236 1.5847,6-1|H 3.3519 0.283 0.2556,6-1|H 2.3847 1.7656 0.0693,6-1|H -1.7121 1.6375 -1.0174,0-1',
  'N-(1-hydroxyethyl)formamide|C3H7NO2|10996959|3d|13|12|O 1.8823 0.882 0.3063|O -2.1055 -0.3497 0.5517|N -0.25 0.5368 -0.5569|C 0.789 -0.0239 0.2825,0-1,2-1|C 1.2762 -1.3623 -0.2463,3-1|C -1.5921 0.3172 -0.3374,1-2,2-1|H 0.4103 -0.1405 1.3035,3-1|H 0.465 -2.0963 -0.2813,4-1|H 2.0803 -1.7552 0.3848,4-1|H 1.6867 -1.2578 -1.2571,4-1|H 0.0307 1.1058 -1.3497,2-1|H 1.5155 1.7572 0.5173,0-1|H -2.1993 0.8365 -1.0971,5-1',
  'N-(1-hydroxyethyl)nitrous amide|C2H6N2O2|21119825|3d|12|11|O -1.3182 -1.2919 -0.1129|O 2.4324 0.2669 0.0493|N 0.3792 0.4078 -0.2505|N 1.3812 -0.3815 0.0255,1-2,2-1|C -0.8958 -0.0033 0.3346,0-1,2-1|C -1.9787 1.0021 -0.0459,4-1|H -0.8147 -0.0386 1.4286,4-1|H -2.1275 1.0297 -1.1316,5-1|H -2.9401 0.7142 0.394,5-1|H -1.7317 2.0109 0.3005,5-1|H 0.6135 1.3653 0.0060,2-1|H -2.1562 -1.4984 0.3351,0-1',
  'N-(1-hydroxypropyl)formamide|C4H9NO2|20551268|3d|16|15|O -1.2071 1.5919 0.0429|O 2.428 -0.416 0.5489|N 0.5734 0.295 -0.6833|C -0.3543 0.5139 0.4098,0-1,2-1|C -1.2272 -0.7102 0.6872,3-1|C -2.0787 -1.1285 -0.5009,4-1|C 1.866 -0.1461 -0.5047,1-2,2-1|H 0.2006 0.7938 1.3116,3-1|H -0.5962 -1.5543 0.989,4-1|H -1.8998 -0.4866 1.5242,4-1|H -2.7558 -0.3275 -0.8133,5-1|H -2.6916 -1.9956 -0.2336,5-1|H -1.4603 -1.4121 -1.3581,5-1|H 0.2448 0.4706 -1.6279,2-1|H -0.6298 2.3141 -0.2573,0-1|H 2.3802 -0.2401 -1.4754,6-1',
  'N-(1-hydroxypropyl)nitrous amide|C3H8N2O2|21122949|3d|15|14|O 0.7012 1.4704 -0.1574|O -2.8794 -0.4486 0.131|N -0.8439 -0.3706 -0.2886|N -1.8982 0.3004 0.0878,1-2,2-1|C 1.5659 -0.7648 -0.2653|C 0.425 0.128 0.2464,0-1,2-1,4-1|C 2.9294 -0.3148 0.2462,4-1|H 1.5951 -0.7461 -1.3623,4-1|H 1.3968 -1.8041 0.0417,4-1|H 0.4144 0.1057 1.3434,5-1|H 2.9522 -0.3037 1.3405,6-1|H 3.7068 -1.0024 -0.102,6-1|H 3.1834 0.6866 -0.1151,6-1|H -0.9716 -1.3589 -0.0772,2-1|H 0.6071 1.5008 -1.1248,0-1',
  'N-(1-methoxy-1-methyl-ethyl)hydroxylamine|C4H11NO2|23503034|3d|18|17|O 0.9133 -0.2751 -0.7434|O -1.3959 -1.4763 0.0192|N -0.9454 -0.3751 0.8489,1-1|C -0.0706 0.4596 0.0084,0-1,2-1|C -0.9329 1.1823 -1.0408,3-1|C 0.5847 1.5242 0.902,3-1|C 1.8468 -1.0396 0.0057,0-1|H -0.3164 1.8559 -1.6481,4-1|H -1.3885 0.4736 -1.7424,4-1|H -1.7313 1.7736 -0.5789,4-1|H 1.1475 1.0711 1.7258,5-1|H -0.1588 2.1981 1.343,5-1|H 1.2998 2.1247 0.328,5-1|H -0.398 -0.8666 1.5532,2-1|H 2.501 -1.5561 -0.7026,6-1|H 1.3496 -1.7978 0.6158,6-1|H 2.473 -0.3971 0.6298,6-1|H -2.3527 -1.4166 0.1801,1-1',
  'N-(1-methoxyethyl)-N-methyl-nitrous amide|C4H10N2O2|43776|3d|18|17|O 1.4311 0.4572 -0.5424|O -2.5607 -0.6243 -0.3642|N -0.8023 0.2552 0.3983|N -1.397 -0.3061 -0.6365,1-2,2-1|C 0.6362 -0.0935 0.52,0-1,2-1|C 0.8357 -1.6151 0.5662,4-1|C -0.9653 1.7171 0.4476,2-1|C 2.8222 0.2094 -0.389,0-1|H 0.9963 0.3184 1.4725,4-1|H 1.837 -1.8695 0.9305,5-1|H 0.7307 -2.073 -0.4238,5-1|H 0.1262 -2.0879 1.2547,5-1|H -2.0278 1.9884 0.4804,6-1|H -0.5146 2.2195 -0.4168,6-1|H -0.5148 2.1256 1.3596,6-1|H 3.159 0.4408 0.6261,7-1|H 3.3578 0.8621 -1.0845,7-1|H 3.0663 -0.8233 -0.6524,7-1',
  'N-(1-methoxyethyl)formamide|C4H9NO2|11051593|3d|16|15|O 1.7881 -0.038 -0.0058|O -2.3742 0.2675 -0.6336|N -0.4419 0.2632 0.6793|C 0.4386 -0.4481 -0.2329,0-1,2-1|C 0.3639 -1.9482 0.0193,3-1|C 1.9825 1.3556 -0.2122,0-1|C -1.757 0.548 0.3858,1-2,2-1|H 0.1527 -0.2333 -1.2694,3-1|H 1.0477 -2.4834 -0.648,4-1|H -0.6502 -2.3295 -0.1369,4-1|H 0.666 -2.1889 1.045,4-1|H -0.0757 0.5306 1.588,2-1|H 1.5035 1.9438 0.5756,5-1|H 1.6103 1.6599 -1.1954,5-1|H 3.057 1.5559 -0.174,5-1|H -2.2329 1.0865 1.2218,6-1',
  'N-(1-methoxyethyl)hydroxylamine|C3H9NO2|18423980|3d|15|14|O 1.0171 -0.2394 0.4856|O -1.2561 1.2482 0.5819|N -0.9023 0.6736 -0.7028,1-1|C -0.0633 -0.4973 -0.4221,0-1,2-1|C -0.9055 -1.621 0.1807,3-1|C 2.1101 0.4359 -0.1233,0-1|H 0.3451 -0.8671 -1.3706,3-1|H -1.2962 -1.3479 1.1675,4-1|H -1.7453 -1.8863 -0.4697,4-1|H -0.2893 -2.5149 0.3288,4-1|H -0.3341 1.4207 -1.098,2-1|H 2.8968 0.5565 0.6266,5-1|H 1.8124 1.4287 -0.4716,5-1|H 2.5112 -0.1524 -0.954,5-1|H -2.2182 1.3229 0.4639,1-1',
  'N-(1-methoxyethyl)nitrous amide|C3H8N2O2|23620623|3d|15|14|O 1.2097 0.6584 0.4403|O -2.7952 0.2434 -0.1461|N -0.8838 -0.4958 0.2078|N -1.6147 0.5686 0.0164,1-2,2-1|C 0.5012 -0.3733 -0.2608,0-1,2-1|C 1.2115 -1.7041 -0.0093,4-1|C 2.3713 1.1029 -0.2483,0-1|H 0.5007 -0.1643 -1.3397,4-1|H 1.3104 -1.9012 1.0644,5-1|H 2.2242 -1.701 -0.4241,5-1|H 0.673 -2.5392 -0.4705,5-1|H -1.3437 -1.3059 -0.2045,2-1|H 2.8007 1.9359 0.3153,6-1|H 2.1144 1.4622 -1.2494,6-1|H 3.1235 0.3127 -0.3101,6-1',
  'N-(1-methoxyvinyl)-N-methyl-nitrous amide|C4H8N2O2|12630792|3d|16|15|O 1.6892 0.437 -0.3926|O -2.81 0.0351 0.2107|N -0.6392 0.1913 -0.0469|N -1.7491 -0.5899 0.1093,1-2,2-1|C 0.629 -0.4415 -0.1722,0-1,2-1|C -0.6966 1.6632 -0.1567,2-1|C 2.7627 0.4833 0.5392,0-1|C 0.8141 -1.7785 -0.0909,4-2|H -1.6942 2.0688 0.0418,5-1|H -0.4085 1.9763 -1.1663,5-1|H -0.0182 2.1277 0.5679,5-1|H 2.382 0.6409 1.5532,6-1|H 3.4122 1.322 0.2743,6-1|H 3.3499 -0.4386 0.4962,6-1|H 1.8064 -2.2034 -0.2051,7-1|H 0.0065 -2.4807 0.0814,7-1',
  'N-(1-methyl-1-nitramido-ethyl)nitramide|C3H8N4O4|20443284|3d|19|18|O 1.3504 1.1594 1.0408|O -1.3141 1.2121 -0.9935|O 2.926 0.8528 -0.4777|O -2.945 0.8396 0.4498|N 1.0192 -0.2134 -0.6972|N -1.0499 -0.2433 0.6879|N 1.8135 0.6493 0.0165,0-1,2-2,4-1|N -1.8155 0.6555 -0.0125,1-1,3-2,5-1|C -0.0038 -1.0243 -0.0047,4-1,5-1|C 0.6713 -1.9344 1.0468,8-1|C -0.6521 -1.9535 -1.0562,8-1|H 1.1108 -1.3634 1.8725,9-1|H -0.0501 -2.6341 1.4865,9-1|H 1.4713 -2.5349 0.5969,9-1|H -1.1175 -1.3902 -1.8733,10-1|H 0.0901 -2.6252 -1.5051,10-1|H -1.4284 -2.5833 -0.6049,10-1|H 1.6214 -0.7726 -1.2982,4-1|H -1.6716 -0.8264 1.2445,5-1',
  'N-(1-methyl-2-nitramido-propyl)nitramide|C4H10N4O4|23278506|3d|22|21|O -2.715 1.6485 -0.1299|O 2.7119 1.6485 0.1568|O -3.9636 -0.1683 0.0582|O 3.9602 -0.1602 -0.0987|N -1.7964 -0.2043 0.5836|N 1.7823 -0.1899 -0.5786|N -2.9061 0.4628 0.154,0-1,2-2,4-1|N 2.8995 0.47 -0.1578,1-1,3-2,5-1|C -0.6754 -0.2677 -0.3596,4-1|C 0.6818 -0.2774 0.387,5-1,8-1|C -0.8933 -1.4619 -1.2922,8-1|C 0.9141 -1.5002 1.2773,9-1|H -0.6645 0.6339 -0.9893,8-1|H 0.6765 0.6065 1.0407,9-1|H -0.9359 -2.4094 -0.7444,10-1|H -0.0897 -1.5392 -2.0317,10-1|H -1.8308 -1.3601 -1.851,10-1|H 0.9554 -2.4297 0.6995,11-1|H 1.8557 -1.4116 1.8311,11-1|H 0.115 -1.6037 2.0188,11-1|H -2.0913 -1.1446 0.8434,4-1|H 2.0743 -1.1232 -0.8657,5-1',
  'N-(1-methyl-2-nitroso-prop-1-enyl)hydroxylamine|C4H8N2O2|7235|3d|16|15|O -2.9367 0.1839 -0.1236|O 2.7233 -0.3419 -0.3114|N -1.674 0.709 -0.03,0-1|N 1.662 -0.6895 0.2049,1-2|C -0.6052 -0.1544 0.0321,2-1|C 0.6947 0.2314 0.0965,3-1,4-2|C -1.0122 -1.6106 0.0483,4-1|C 1.148 1.6721 0.0833,5-1|H -1.6549 -1.819 0.9116,6-1|H -0.1761 -2.3133 0.1091,6-1|H -1.5609 -1.8644 -0.8662,6-1|H 1.6207 1.9224 -0.8734,7-1|H 0.3298 2.3812 0.2349,7-1|H 1.8673 1.8648 0.8888,7-1|H -1.5646 1.7109 -0.1054,2-1|H -3.4225 0.7116 0.5327,0-1',
  'N-(1-methyl-2-nitroso-propyl)hydroxylamine|C4H10N2O2|4868253|3d|18|17|O 1.9141 -1.5412 0.273|O -2.4381 -0.7601 0.6978|N 1.9446 -0.1236 -0.021,0-1|N -1.8057 0.2053 0.2748,1-2|C 0.6675 0.3968 0.4779,2-1|C -0.4982 -0.2184 -0.3245,3-1,4-1|C 0.7228 1.9263 0.4361,4-1|C -0.507 0.1149 -1.8141,5-1|H 0.5601 0.1101 1.5339,4-1|H -0.4603 -1.3131 -0.2364,5-1|H 1.5407 2.3002 1.0634,6-1|H -0.2027 2.371 0.8155,6-1|H 0.8894 2.3033 -0.5786,6-1|H 0.42 -0.2034 -2.3013,7-1|H -1.3345 -0.3965 -2.3203,7-1|H -0.637 1.1877 -1.9937,7-1|H 2.7059 0.1854 0.5822,2-1|H 2.1634 -1.8914 -0.5989,0-1',
  'N-(1-methyl-2-nitroso-vinyl)hydroxylamine|C3H6N2O2|74540|3d|13|12|O 2.8239 -0.1689 -0.0166|O -2.9383 -0.3064 -0.0060|N 1.6004 -0.7924 0.0119,0-1|N -1.8685 0.3084 -0.0030,1-2|C 0.4674 -0.0224 0.0065,2-1|C 0.7137 1.465 0.0048,4-1|C -0.7986 -0.4833 0.0025,3-1,4-2|H 1.2945 1.7544 0.8887,5-1|H 1.2785 1.7552 -0.8891,5-1|H -0.1878 2.0845 0.0143,5-1|H 1.5623 -1.8032 -0.0179,2-1|H -0.9512 -1.5615 0.0036,6-1|H 3.284 -0.5981 0.7244,0-1',
  'N-(1-methylallyl)hydroxylamine|C4H9NO|18467379|3d|15|14|O -1.4263 -1.4371 0.168|N -1.3804 -0.0592 -0.2769,0-1|C -0.1298 0.4757 0.2659,1-1|C -0.1212 1.9949 0.0977,2-1|C 1.0545 -0.1305 -0.4363,2-1|C 2.0032 -0.8438 0.1816,4-2|H -0.0845 0.2646 1.3429,2-1|H -0.1875 2.2885 -0.9568,3-1|H -0.9648 2.4525 0.627,3-1|H 0.7987 2.4278 0.5073,3-1|H 1.1396 0.0199 -1.5104,4-1|H -2.1742 0.3331 0.2282,1-1|H 2.8334 -1.2569 -0.3808,5-1|H 1.9699 -1.0276 1.2497,5-1|H -1.6229 -1.8729 -0.6784,0-1',
  'N-(1-methylprop-2-ynyl)hydroxylamine|C4H7NO|15384077|3d|13|12|O 2.302 0.5006 0.1344|N 0.9486 0.7651 -0.3297,0-1|C 0.1048 -0.2017 0.3265,1-1|C 0.4163 -1.6092 -0.1652,2-1|C -1.3081 0.135 0.1053,2-1|C -2.4635 0.4102 -0.0713,4-3|H 0.2863 -0.1705 1.4092,2-1|H 0.2738 -1.6989 -1.249,3-1|H 1.4451 -1.906 0.0658,3-1|H -0.2472 -2.3417 0.3095,3-1|H 0.798 1.6944 0.0616,1-1|H 2.7589 0.4629 -0.7229,0-1|H -3.4881 0.6541 -0.2281,5-1',
  'N-(1-nitramidoethyl)nitramide|C2H6N4O4|23616916|3d|16|15|O 2.3603 0.0913 1.0826|O -1.9207 0.8362 1.1231|O 2.7983 0.9975 -0.8872|O -3.0699 0.5978 -0.7521|N 0.7275 0.3562 -0.3611|N -1.3898 -0.7868 -0.2584|N 2.0494 0.5049 -0.0377,0-1,2-2,4-1|N -2.1911 0.2795 0.0555,1-1,3-2,5-1|C -0.0020 -0.7732 0.2253,4-1,5-1|C 0.6379 -2.1036 -0.19,8-1|H -9.0E-4 -0.7221 1.322,8-1|H 0.6989 -2.2016 -1.2807,9-1|H 0.0471 -2.9481 0.1846,9-1|H 1.6482 -2.224 0.2138,9-1|H 0.6458 0.3807 -1.3754,4-1|H -1.4542 -0.955 -1.26,5-1',
  'N-(1-nitroethyl)nitramide|C2H5N3O4|21185363|3d|14|13|O 2.4365 -0.0126 1.1509|O 2.0151 -0.9658 -0.7868|O -2.1331 0.8331 0.7767|O -2.6036 -0.9923 -0.3812|N -0.5051 -0.515 0.0598|N 1.7365 -0.1978 0.1458,0-1,1-2|N -1.8332 -0.1906 0.1541,2-1,3-2,4-1|C 0.4443 0.5905 0.0674,4-1,5-1|C 0.4424 1.4506 -1.1867,7-1|H 0.3911 1.1957 0.9798,7-1|H 0.5189 0.85 -2.1006,8-1|H 1.2911 2.1438 -1.1816,8-1|H -0.4754 2.0436 -1.2549,8-1|H -0.3958 -1.134 -0.7418,4-1',
  'N-(2,2,2-trihydroxyethyl)acetamide|C4H9NO4|17802376|3d|18|17|O 1.7568 1.2588 0.7061|O 2.6951 -0.4854 -0.5387|O 1.0163 -0.9377 1.046|O -1.8225 -1.3289 -0.0798|N -0.7854 0.7092 -0.5196|C 0.4619 0.1952 -1.0212,4-1|C 1.5087 -0.0040 0.0876,0-1,1-1,2-1,5-1|C -1.8267 -0.1007 -0.0895,3-2,4-1|C -3.0042 0.6934 0.4091,7-1|H 0.8282 0.9109 -1.7659,5-1|H 0.2729 -0.755 -1.5342,5-1|H -0.8916 1.7182 -0.4663,4-1|H 2.4323 1.1053 1.3877,0-1|H 3.3539 -0.6007 0.1664,1-1|H 1.7109 -1.0372 1.7186,2-1|H -3.2492 1.494 -0.2946,8-1|H -3.874 0.0383 0.5092,8-1|H -2.7641 1.1261 1.3841,8-1',
  'N-(2,2-diaminoethyl)acetamide|C4H11N3O|19437456|3d|19|18|O 1.75 -1.2851 0.4959|N 0.6304 0.4308 -0.6106|N -1.9373 1.3513 0.4623|N -2.8241 -0.8189 0.0238|C -1.6084 -0.0615 0.3005,2-1,3-1|C -0.612 -0.2586 -0.8438,1-1,4-1|C 1.7106 -0.1442 0.0426,0-2,1-1|C 2.8909 0.786 0.1293,6-1|H -1.1686 -0.4258 1.2364,4-1|H -1.016 0.1203 -1.7906,5-1|H -0.3961 -1.3253 -0.9801,5-1|H 0.7088 1.387 -0.945,1-1|H -1.0912 1.8771 0.6776,2-1|H -2.557 1.4627 1.2634,2-1|H -3.4647 -0.7251 0.8106,3-1|H -2.6029 -1.8111 -0.049,3-1|H 2.5728 1.7714 0.4817,7-1|H 3.6256 0.384 0.8324,7-1|H 3.3514 0.8829 -0.8575,7-1',
  'N-(2,2-dichlorovinyl)formamide|C3H3Cl2NO|5324794|3d|10|9|Cl 2.4965 1.4042 -1.0E-4|Cl 2.0329 -1.5113 -7.0E-4|O -2.8131 0.7109 -8.0E-4|N -0.8988 -0.6402 7.0E-4|C 0.0596 0.3279 4.0E-4,3-1|C 1.3758 0.0868 2.0E-4,0-1,1-1,4-2|C -2.2529 -0.3783 1.0E-4,2-2,3-1|H -0.3107 1.349 5.0E-4,4-1|H -0.5922 -1.6097 0.0011,3-1|H -2.8263 -1.3204 5.0E-4,6-1',
  'N-(2,2-dihydroxyethyl)-N-formyl-formamide|C4H7NO4|23092698|3d|16|15|O 1.1862 -1.7819 0.4557|O -1.1645 -1.778 0.4427|O 2.3317 1.0015 0.0010|O -2.3469 0.9631 0.0051|N -0.0055 0.8155 -0.1354|C 0.0035 -0.2916 -1.0551,4-1|C 0.0156 -1.6364 -0.3373,0-1,1-1,5-1|C 1.2022 1.3647 0.3113,2-2,4-1|C -1.2222 1.343 0.312,3-2,4-1|H -0.8859 -0.2258 -1.6923,5-1|H 0.8921 -0.2114 -1.6918,5-1|H 0.0189 -2.4262 -1.0981,6-1|H 1.0489 2.2035 1.0098,7-1|H -1.0818 2.1844 1.0103,8-1|H 1.3636 -2.7347 0.533,0-1|H -1.3454 -2.7301 0.5188,1-1',
  'N-(2,2-dihydroxyethyl)acetamide|C4H9NO3|5231432|3d|17|16|O -2.2769 -0.894 0.6379|O -1.3359 1.2602 0.6271|O 1.6075 1.2313 -0.2458|N 0.4437 -0.7789 -0.4117|C -0.7102 -0.2847 -1.116,3-1|C -1.8088 0.18 -0.167,0-1,1-1,4-1|C 1.5096 0.0254 -0.0346,2-2,3-1|C 2.571 -0.7392 0.71,6-1|H -0.395 0.5424 -1.7612,4-1|H -1.0719 -1.1076 -1.741,4-1|H -2.6564 0.5429 -0.7583,5-1|H 0.4665 -1.7672 -0.177,3-1|H 3.4751 -0.1295 0.792,7-1|H 2.2083 -0.9828 1.7123,7-1|H 2.8187 -1.662 0.1776,7-1|H -1.5168 -1.4597 0.8542,0-1|H -2.1093 1.7943 0.8756,1-1',
  'N-(2,2-dihydroxyethyl)formamide|C3H7NO3|21334865|3d|14|13|O 0.8343 -1.4599 -0.091|O 2.1219 0.4286 -0.6425|O -2.1696 -0.7348 0.1096|N -0.6538 1.0221 -0.1766|C 0.2715 0.6948 0.8851,3-1|C 1.3726 -0.2281 0.3718,0-1,1-1,4-1|C -1.7768 0.2773 -0.4564,2-2,3-1|H 0.6925 1.6399 1.242,4-1|H -0.2844 0.2117 1.6955,4-1|H 2.0478 -0.444 1.2083,5-1|H -0.4576 1.8387 -0.748,3-1|H 1.5315 -2.131 0.0032,0-1|H 3.015 0.0444 -0.6332,1-1|H -2.3282 0.7141 -1.3054,6-1',
  'N-(2,2-dihydroxyethyl)nitrous amide|C2H6N2O3|17887808|3d|13|12|O -2.6234 0.7119 0.1635|O -1.5584 -1.3674 0.1562|O 2.9372 -0.379 0.145|N 0.942 -0.0591 -0.3282|N 2.0641 0.4886 0.0407,2-2,3-1|C -0.2421 0.6393 0.1586,3-1|C -1.5193 -0.0343 -0.3358,0-1,1-1,5-1|H -0.2466 0.6499 1.2577,5-1|H -0.243 1.6877 -0.1693,5-1|H -1.5514 -0.0435 -1.4318,6-1|H 0.9283 -1.0426 -0.0637,3-1|H -3.3768 0.5334 -0.4244,0-1|H -2.1423 -1.8723 -0.4347,1-1',
  'N-(2,2-dimethoxyethyl)hydroxylamine|C4H11NO3|21318341|3d|19|18|O -1.3875 1.0078 0.6181|O -0.8409 -1.0261 -0.5307|O 3.1904 0.1116 -0.3144|N 2.0071 -0.4072 0.3436,2-1|C -0.4273 -0.0409 0.4239,0-1,1-1|C 0.9349 0.5216 -0.0013,3-1,4-1|C -1.6838 1.7689 -0.5447,0-1|C -1.7928 -1.9357 0.0056,1-1|H -0.3131 -0.5178 1.4063,4-1|H 0.937 0.7087 -1.0825,5-1|H 1.1177 1.4763 0.5056,5-1|H 1.8772 -1.2862 -0.1559,3-1|H -2.4949 2.4602 -0.2994,6-1|H -2.0179 1.1233 -1.362,6-1|H -0.8189 2.3601 -0.8574,6-1|H -2.0872 -2.6307 -0.7852,7-1|H -2.683 -1.4021 0.3516,7-1|H -1.3526 -2.5092 0.8268,7-1|H 3.8084 0.101 0.436,2-1',
  'N-(2-amino-1-methyl-ethyl)-N-methyl-hydroxylamine|C4H12N2O|22024136|3d|19|18|O 2.0211 0.7577 0.0819|N 1.0572 -0.2301 -0.367,0-1|N -2.6466 -0.2922 0.2071|C -0.2088 0.1996 0.2332,1-1|C -1.3468 -0.6479 -0.3551,2-1,3-1|C -0.3851 1.6967 -0.0207,3-1|C 1.509 -1.4838 0.2207,1-1|H -0.1882 0.0599 1.3237,3-1|H -1.1907 -1.714 -0.1633,4-1|H -1.3926 -0.517 -1.4429,4-1|H -0.3055 1.9368 -1.0876,5-1|H -1.3717 2.0368 0.3133,5-1|H 0.3395 2.3097 0.5266,5-1|H 2.5144 -1.721 -0.1465,6-1|H 0.8753 -2.325 -0.0749,6-1|H 1.5574 -1.4479 1.3153,6-1|H -2.6356 -0.4417 1.2151,2-1|H -3.3599 -0.9162 -0.1677,2-1|H 2.3574 1.0588 -0.7795,0-1',
  'N-(2-amino-1-methyl-ethyl)formamide|C4H10N2O|10898663|3d|17|16|O -2.2442 -0.8628 0.5589|N -0.8331 0.6667 -0.5053|N 2.3684 -1.123 0.168|C 0.3903 0.3814 0.219,1-1|C 1.1317 -0.7473 -0.5083,2-1,3-1|C 1.2062 1.6674 0.3293,3-1|C -2.0193 0.0176 -0.2615,0-2,1-1|H 0.1188 0.0459 1.2279,3-1|H 1.3696 -0.4424 -1.5345,4-1|H 0.488 -1.6319 -0.5834,4-1|H 2.1085 1.5176 0.9304,5-1|H 1.5103 2.0318 -0.6584,5-1|H 0.6173 2.4598 0.805,5-1|H -0.8006 1.3406 -1.2652,1-1|H 2.7899 -1.9162 -0.3134,2-1|H 2.1584 -1.4401 1.1136,2-1|H -2.8086 0.39 -0.9354,6-1',
  'N-(2-amino-1-methyl-ethyl)hydroxylamine|C3H10N2O|22185305|3d|16|15|O -2.343 -0.1402 -0.3586|N -1.2001 -0.6605 0.3632,0-1|N 2.4416 -0.0557 -0.2873|C -0.0423 0.0371 -0.2028,1-1|C 1.2373 -0.6815 0.251,2-1,3-1|C -0.0934 1.5008 0.2346,3-1|H -0.0904 -0.0060 -1.2996,3-1|H 1.2139 -1.7291 -0.0725,4-1|H 1.3055 -0.6812 1.3454,4-1|H -0.0469 1.5932 1.3258,5-1|H 0.7466 2.0657 -0.1832,5-1|H -1.008 1.998 -0.1068,5-1|H -1.2051 -1.632 0.0548,1-1|H 2.4109 -0.0752 -1.3059,2-1|H 3.2574 -0.6024 -0.0146,2-1|H -2.9204 0.0801 0.3919,0-1',
  'N-(2-amino-2-imino-ethyl)formamide|C3H7N3O|21983286|3d|14|13|O -2.2176 0.8171 0.0547|N -0.7802 -1.0218 -0.1132|N 2.3005 -0.53 -0.456|N 1.1302 1.4589 0|C 0.2112 -0.6264 0.8433,1-1|C 1.2542 0.1687 0.0888,2-1,3-2,4-1|C -1.8983 -0.2664 -0.4176,0-2,1-1|H 0.6505 -1.5245 1.2859,4-1|H -0.2399 -0.0087 1.6257,4-1|H -0.6462 -1.9006 -0.605,1-1|H 2.373 -1.5383 -0.3706,2-1|H 3.0371 -0.0573 -0.9687,2-1|H -2.511 -0.773 -1.1814,6-1|H 1.9229 1.8298 -0.5354,3-1',
  'N-(2-amino-2-keto-ethyl)-2-hydrazino-2-keto-acetamide|C4H8N4O3|43164042|3d|19|18|O -0.2268 -1.6076 0.9525|O 2.2484 1.587 0.2053|O -2.7519 -1.1269 -0.284|N 0.3632 -0.1897 -0.823|N -2.0181 1.0509 0.1962|N 3.6983 -0.1764 0.4786|N -3.2722 1.6212 0.1355,4-1|C 1.7693 -0.5066 -0.9135,3-1|C -0.4771 -0.7735 0.0973,0-2,3-1|C 2.5593 0.4202 -0.0182,1-2,5-1,7-1|C -1.8924 -0.2986 -0.0267,2-2,4-1,8-1|H 1.9228 -1.5527 -0.6297,7-1|H 2.0895 -0.3595 -1.949,7-1|H -0.01 0.5002 -1.4688,3-1|H -1.2262 1.6485 0.4117,4-1|H 3.9507 -1.1361 0.2654,5-1|H 4.3314 0.3354 1.0842,5-1|H -3.226 2.3643 -0.5603,6-1|H -3.4309 2.0832 1.03,6-1',
  'N-(2-amino-2-keto-ethyl)carbamic acid methyl ester|C4H8N2O3|21721263|3d|17|16|O 2.2733 0.244 -0.6049|O -1.6819 1.3969 0.0563|O 1.1657 -0.5397 1.2483|N 0.1356 -0.4039 -0.826|N -3.313 -0.1976 0.3446|C -1.1624 -0.9138 -0.4482,3-1|C -2.052 0.2281 -0.014,1-2,4-1,5-1|C 1.1876 -0.2606 0.054,0-1,2-2,3-1|C 3.4472 0.4465 0.1898,0-1|H -1.598 -1.4103 -1.3202,5-1|H -1.0566 -1.6294 0.373,5-1|H 0.2785 -0.1227 -1.7914,3-1|H -3.5921 -1.1721 0.2916,4-1|H -4.0128 0.4604 0.6711,4-1|H 4.2303 0.8499 -0.4577,8-1|H 3.7912 -0.5051 0.6061,8-1|H 3.2446 1.1678 0.9872,8-1',
  'N-(2-amino-2-keto-ethyl)carbamoyl chloride|C3H5ClN2O2|21331035|3d|13|12|Cl 3.0158 -0.7405 0.2153|O -1.3599 -1.2222 -0.6249|O 1.4654 0.9972 -1.0325|N 0.5795 -0.0338 0.8323|N -2.9199 0.374 -0.0726|C -0.698 0.6158 0.806,3-1|C -1.6657 -0.1959 -0.0239,1-2,4-1,5-1|C 1.5828 0.2054 -0.0997,0-1,2-2,3-1|H -1.0657 0.6854 1.834,5-1|H -0.6029 1.6198 0.3805,5-1|H 0.7609 -0.7152 1.5633,3-1|H -3.1457 1.2314 0.4215,4-1|H -3.668 -0.0557 -0.6064,4-1',
  'N-(2-amino-3-keto-propyl)-N-hydroxy-nitrous amide|C3H7N3O3|22006104|3d|16|15|O -1.3497 -0.4755 -1.3308|O 2.7142 1.3648 0.1545|O -3.1432 0.6875 0.1809|N -1.1463 0.0712 0.0021,0-1|N 2.3244 -1.3036 0.3366|N -2.2585 -0.0091 0.6921,2-2,3-1|C 1.2402 -0.5343 -0.2728,4-1|C -0.0445 -0.7246 0.5388,3-1,6-1|C 1.6634 0.9237 -0.3014,1-2,6-1|H 1.1169 -0.866 -1.3094,6-1|H -0.3102 -1.7916 0.5702,7-1|H 0.1447 -0.4132 1.5768,7-1|H 3.1585 -1.2399 -0.246,4-1|H 2.0714 -2.2908 0.3613,4-1|H 0.9597 1.6086 -0.806,8-1|H -1.2057 0.3274 -1.8606,0-1',
  'N-(2-aminobutyl)hydroxylamine|C4H12N2O|19043237|3d|19|18|O -2.467 -0.055 0.583|N 1.2765 1.6669 -0.0774|N -1.6379 -0.6518 -0.4459,0-1|C 0.3558 0.6034 0.3364,1-1|C 1.1487 -0.6513 0.7522,3-1|C -0.6596 0.3739 -0.7948,2-1,3-1|C 1.9835 -1.2861 -0.3535,4-1|H -0.1752 0.967 1.2254,3-1|H 0.4601 -1.4062 1.1507,4-1|H 1.8184 -0.3903 1.5823,4-1|H -1.1783 1.3107 -1.0389,5-1|H -0.145 0.0625 -1.7113,5-1|H 2.7114 -0.5809 -0.7656,6-1|H 2.5389 -2.1416 0.0452,6-1|H 1.355 -1.6539 -1.1696,6-1|H 1.9197 1.8792 0.6842,1-1|H 0.754 2.5229 -0.2595,1-1|H -2.3141 -0.7511 -1.2019,2-1|H -2.4362 -0.7659 1.2455,0-1',
  'N-(2-aminoethyl)-2-aminooxy-acetamide|C4H11N3O2|9793783|3d|20|19|O 2.8007 -0.3983 -0.1659|O 0.3357 -1.3765 0.296|N -0.5946 0.7525 0.4049|N -4.1001 -0.225 -0.3856|N 4.0376 0.337 -0.3963,0-1|C -1.9616 0.3532 0.6495,2-1|C -2.7229 0.1675 -0.6548,3-1,5-1|C 0.4421 -0.1541 0.2485,1-2,2-1|C 1.7631 0.5437 0.0037,0-1,7-1|H -2.4199 1.1393 1.2599,5-1|H -1.9614 -0.5746 1.2332,5-1|H -2.2426 -0.6026 -1.2686,6-1|H -2.7127 1.0969 -1.2357,6-1|H -0.398 1.747 0.3379,2-1|H 1.6653 1.1603 -0.8983,8-1|H 1.9773 1.1869 0.8662,8-1|H -4.6101 -0.2945 -1.2651,3-1|H -4.5649 0.5016 0.1574,3-1|H 4.3416 -0.0828 -1.2735,4-1|H 4.6267 -0.0584 0.3349,4-1',
  'N-(2-aminoethyl)-N-ethyl-hydroxylamine|C4H12N2O|17972934|3d|19|18|O -0.6317 -1.3586 0.2994|N -0.5293 -0.0293 -0.2783,0-1|N 3.1673 0.2831 0.1071|C 0.7321 0.4968 0.232,1-1|C -1.6641 0.7005 0.2766,1-1|C 1.9053 -0.2547 -0.3898,2-1,3-1|C -2.9796 0.1621 -0.2469,4-1|H 0.778 0.4315 1.3279,3-1|H 0.8144 1.5592 -0.0326,3-1|H -1.6683 0.6668 1.3737,4-1|H -1.593 1.756 -0.0132,4-1|H 1.8815 -0.1649 -1.482,5-1|H 1.8679 -1.3213 -0.1438,5-1|H -3.0121 0.1898 -1.3415,6-1|H -3.1579 -0.8691 0.075,6-1|H -3.8095 0.7718 0.1258,6-1|H 3.2437 1.2679 -0.1442,2-1|H 3.9419 -0.1904 -0.356,2-1|H -0.6964 -1.8842 -0.5162,0-1',
  'N-(2-aminoethyl)-N-methoxy-formamide|C4H10N2O2|20729932|3d|18|17|O -1.2387 1.1165 -0.5839|O -0.6065 -2.3315 0.1993|N -0.5874 -0.0305 -0.0938,0-1|N 3.0982 0.4567 0.1761|C 0.6885 0.2456 0.5338,2-1|C 1.8241 0.1861 -0.4772,3-1,4-1|C -1.1099 -1.2876 -0.2001,1-2,2-1|C -2.0682 1.6447 0.4459,0-1|H 0.8582 -0.5068 1.3138,4-1|H 0.6516 1.2267 1.0198,4-1|H 1.66 0.918 -1.2762,5-1|H 1.8639 -0.8027 -0.9475,5-1|H 3.0829 1.3894 0.5867,3-1|H 3.8411 0.4641 -0.5215,3-1|H -2.0861 -1.2812 -0.7124,6-1|H -2.6003 2.5101 0.041,7-1|H -1.4754 1.9781 1.3026,7-1|H -2.8094 0.9049 0.7649,7-1',
  'N-(2-aminoethyl)-N-methyl-hydroxylamine|C3H10N2O|20155787|3d|16|15|O -1.1948 -1.2758 0.2397|N -1.0063 0.0269 -0.3757,0-1|N 2.6736 0.2065 0.2037|C 0.2463 0.5206 0.186,1-1|C 1.4194 -0.2984 -0.3442,2-1,3-1|C -2.1383 0.8202 0.0905,1-1|H 0.23 0.4927 1.2843,3-1|H 0.3854 1.569 -0.1089,3-1|H 1.4584 -0.2468 -1.4385,4-1|H 1.3246 -1.3533 -0.065,4-1|H -3.0734 0.4073 -0.3031,5-1|H -2.0634 1.8493 -0.2772,5-1|H -2.2103 0.8472 1.184,5-1|H 2.8043 1.178 -0.0757,2-1|H 3.4519 -0.3135 -0.1995,2-1|H -1.246 -1.8259 -0.5605,0-1',
  'N-(2-aminoethyl)-N-methyl-nitramide|C3H9N3O2|421672|3d|17|16|O -2.367 0.0321 0.5378|O -0.9967 1.6172 -0.1382|N -0.4708 -0.5334 -0.5297|N -1.3263 0.4335 0.0034,0-1,1-2,2-1|N 3.0589 0.4017 0.2598|C 0.9042 -0.0971 -0.7887,2-1|C 1.6853 -0.0154 0.5194,4-1,5-1|C -0.4876 -1.8386 0.1363,2-1|H 0.9371 0.8542 -1.3359,5-1|H 1.383 -0.8224 -1.4609,5-1|H 1.7398 -0.981 1.0309,6-1|H 1.2314 0.7032 1.2099,6-1|H -1.4679 -2.314 0.0095,7-1|H -0.2938 -1.7713 1.2128,7-1|H 0.2355 -2.5302 -0.3122,7-1|H 3.5165 -0.279 -0.3454,4-1|H 3.5831 0.4049 1.1338,4-1',
  'N-(2-aminoethyl)acetamide|C4H10N2O|66082|3d|17|16|O -1.3446 -1.3654 0.1376|N -0.4141 0.764 0.2395|N 3.1526 -0.2653 -0.12|C 0.9232 0.3679 0.6673,1-1|C 1.8103 0.1136 -0.5477,2-1,3-1|C -1.423 -0.1457 0.0151,0-2,1-1|C -2.7044 0.5309 -0.3918,5-1|H 0.8464 -0.5298 1.2912,3-1|H 1.3186 1.185 1.2803,3-1|H 1.8641 1.0121 -1.1731,4-1|H 1.3893 -0.6875 -1.1652,4-1|H -0.5923 1.7549 0.1035,1-1|H 3.5637 0.4891 0.4284,2-1|H 3.748 -0.3802 -0.9391,2-1|H -3.4362 -0.221 -0.7002,6-1|H -3.1059 1.0957 0.4541,6-1|H -2.5239 1.2088 -1.2311,6-1',
  'N-(2-aminoethyl)formamide|C3H8N2O|13561311|3d|14|13|O -1.969 -1.0444 -0.1484|N -0.7551 0.9427 0.0771|N 2.6751 -0.4762 -0.1202|C 0.481 0.5241 -0.5258,1-1|C 1.4259 -0.0679 0.5095,2-1,3-1|C -1.8578 0.1217 0.2077,0-2,1-1|H 0.9258 1.4069 -0.9982,3-1|H 0.2607 -0.2079 -1.3115,3-1|H 0.9638 -0.9331 0.9986,4-1|H 1.6393 0.6698 1.2912,4-1|H -0.8161 1.8922 0.4331,1-1|H 2.488 -1.1875 -0.8258,2-1|H 3.2767 -0.9153 0.5754,2-1|H -2.6841 0.6599 0.7009,5-1',
  'N-(2-aminoethyl)formimidic acid methyl ester|C4H10N2O|20735797|3d|17|16|O -2.3431 -0.4451 -0.0076|N -0.0594 -0.4308 0.0098|N 3.5763 0.3363 -0.019|C 1.1312 0.4126 0.0222,1-1|C 2.3666 -0.476 -0.0014,2-1,3-1|C -1.1656 0.2147 0.0062,0-1,1-2|C -3.5061 0.3883 -0.0102,0-1|H 1.1397 1.0388 0.9237,3-1|H 1.1334 1.0746 -0.8535,3-1|H 2.3772 -1.1335 0.8754,4-1|H 2.3511 -1.1189 -0.8886,4-1|H 4.3928 -0.2724 0.0165,2-1|H 3.6144 0.9144 0.8196,2-1|H -1.2626 1.3119 0.0123,5-1|H -4.3883 -0.2573 -0.0207,6-1|H -3.519 1.0168 -0.9059,6-1|H -3.5317 1.0049 0.8935,6-1',
  'N-(2-aminoethyl)hydroxylamine|C2H8N2O|207040|3d|13|12|O -1.8339 -0.7572 -0.1949|N -1.3616 0.5363 0.2597,0-1|N 2.2766 -0.164 -0.1683|C -0.0193 0.6749 -0.2948,1-1|C 0.9382 -0.29 0.3982,2-1,3-1|H 0.3171 1.7063 -0.1366,3-1|H -0.0352 0.5045 -1.3787,3-1|H 0.6088 -1.3286 0.2833,4-1|H 0.9844 -0.0739 1.4716,4-1|H -2.0016 1.1575 -0.2336,1-1|H 2.2532 -0.3975 -1.1601,2-1|H 2.895 -0.8448 0.2709,2-1|H -2.1441 -1.1209 0.6517,0-1',
  'N-(2-aminoethyl)nitramide|C2H7N3O2|194053|3d|14|13|O -2.5126 -0.7621 -0.1959|O -1.6584 1.2601 0.0803|N -0.3647 -0.5532 0.2019|N 3.2424 0.2712 -0.1567|N -1.5875 0.0289 0.0073,0-1,1-2,2-1|C 0.801 0.2744 -0.0803,2-1|C 2.0798 -0.5193 0.1435,3-1,5-1|H 0.8121 1.1559 0.5739,5-1|H 0.7659 0.6261 -1.1199,5-1|H 2.0872 -1.4154 -0.4879,6-1|H 2.1365 -0.8622 1.183,6-1|H -0.3507 -1.4553 -0.268,2-1|H 3.2538 1.1109 0.4209,3-1|H 3.2051 0.597 -1.1218,3-1',
  'N-(2-aminoethylidene)acetamide|C4H8N2O|20719069|3d|15|14|O -1.6916 1.2979 -0.0288|N -0.2323 -0.5226 -0.1053|N 2.9914 0.1766 0.6111|C 2.1641 -0.3755 -0.4495,2-1|C 0.7986 0.2298 -0.3047,1-2,3-1|C -1.4589 0.0917 0.0247,0-2,1-1|C -2.5714 -0.8979 0.2524,5-1|H 2.1164 -1.4661 -0.3827,3-1|H 2.5659 -0.0884 -1.4251,3-1|H 0.7282 1.3296 -0.3895,4-1|H -2.3835 -1.4589 1.1718,6-1|H -2.6358 -1.5825 -0.5975,6-1|H -3.5229 -0.3679 0.3512,6-1|H 3.9364 -0.1966 0.53,2-1|H 2.643 -0.1361 1.5169,2-1',
  'N-(2-aminooxyethyl)acetamide|C4H10N2O2|39234982|3d|18|17|O 2.1096 0.4384 -0.3115|O -2.0122 -0.7124 1.0269|N -0.6874 -0.0267 -0.7604|N 3.2108 0.7564 0.5837,0-1|C 0.2951 -1.0844 -0.6956,2-1|C 1.4562 -0.7124 0.2083,0-1,4-1|C -1.7592 0.0659 0.111,1-2,2-1|C -2.6129 1.2752 -0.1623,6-1|H 0.6462 -1.2452 -1.7203,4-1|H -0.1849 -2.0016 -0.3393,4-1|H 2.1574 -1.5549 0.2478,5-1|H 1.0872 -0.5087 1.2215,5-1|H -0.566 0.6869 -1.4734,2-1|H -2.8506 1.3393 -1.228,7-1|H -3.5475 1.201 0.4005,7-1|H -2.0771 2.1768 0.1469,7-1|H 3.7394 -0.1134 0.6138,3-1|H 2.7436 0.8845 1.4794,3-1',
  'N-(2-aminopropyl)formamide|C4H10N2O|18959637|3d|17|16|O -2.3551 -0.8046 0.5409|N 2.261 -1.1063 -0.0714|N -0.9524 0.7189 -0.547|C 1.1908 -0.1724 0.2825,1-1|C 0.1505 -0.1566 -0.84,2-1,3-1|C 1.8 1.2083 0.5225,3-1|C -2.0949 0.3126 0.1127,0-2,2-1|H 0.7215 -0.5128 1.2135,3-1|H 0.5935 0.1895 -1.7813,4-1|H -0.2435 -1.1662 -1.008,4-1|H 2.5677 1.1679 1.3037,5-1|H 2.2652 1.6059 -0.3866,5-1|H 1.0399 1.9238 0.8532,5-1|H -0.8837 1.6895 -0.8389,2-1|H 1.8761 -2.0437 -0.1806,1-1|H 2.9359 -1.1605 0.6905,1-1|H -2.7974 1.155 0.2235,6-1',
  'N-(2-aminopropyl)hydroxylamine|C3H10N2O|21419855|3d|16|15|O -2.0906 -0.1047 0.7552|N 1.9813 -0.8734 0.1656|N -1.5411 0.1878 -0.5542,0-1|C 0.7865 -0.0347 0.2936,1-1|C -0.3054 -0.5856 -0.6359,2-1,3-1|C 1.1693 1.4107 -0.0244,3-1|H 0.4504 -0.0863 1.3361,3-1|H -0.5105 -1.6398 -0.4071,4-1|H 0.0448 -0.554 -1.6752,4-1|H 1.5066 1.5174 -1.0615,5-1|H 0.321 2.0865 0.1262,5-1|H 1.9778 1.756 0.6301,5-1|H 1.7585 -1.8311 0.4339,1-1|H 2.6975 -0.5529 0.8162,1-1|H -2.2481 -0.2318 -1.1564,2-1|H -2.2555 0.8017 1.0656,0-1',
  'N-(2-azidoethyl)acetamide|C4H8N4O|13173263|3d|17|16|O 2.4609 0.3126 -1.2121|N 1.1856 0.2018 0.7322|N -1.6913 -0.0070 0.5121|N -2.7506 -0.4059 -0.0033,2-2|N -3.7235 -0.7768 -0.469,3-2|C 0.3373 1.3437 0.4776,1-1|C -0.9225 0.9578 -0.2779,2-1,5-1|C 2.1771 -0.2145 -0.1396,0-2,1-1|C 2.927 -1.4118 0.38,7-1|H 0.0844 1.7768 1.4513,5-1|H 0.9017 2.089 -0.093,5-1|H -1.5245 1.8554 -0.4626,6-1|H -0.6601 0.5189 -1.2485,6-1|H 1.0355 -0.3141 1.5944,1-1|H 3.5591 -1.8226 -0.4121,8-1|H 3.5555 -1.1113 1.2227,8-1|H 2.2261 -2.186 0.7052,8-1',
  'N-(2-chloro-1-hydrazino-ethylidene)formamide|C3H6ClN3O|22049639|3d|14|13|Cl -0.5593 -2.4978 -0.6033|O 2.7915 0.6772 0.2116|N -1.7561 0.5115 0.2994|N 0.5368 0.74 -0.2484|N -2.0614 1.7126 -0.3076,2-1|C -0.4585 0.0369 0.2253,2-1,3-2|C -0.2877 -1.3827 0.7487,0-1,5-1|C 1.7947 0.2023 -0.3256,1-2,3-1|H 0.7089 -1.5535 1.1618,6-1|H -1.0276 -1.598 1.5252,6-1|H -2.5233 -0.0727 0.6165,2-1|H -2.99 2.0017 -0.0027,4-1|H -1.4218 2.4285 0.0359,4-1|H 1.8872 -0.7099 -0.9395,7-1',
  'N-(2-chloro-1-methyl-2-nitroso-vinyl)hydroxylamine|C3H5ClN2O2|21789141|3d|13|12|Cl -1.1024 1.8652 0.1234|O 2.8036 0.2203 -0.4272|O -2.7126 -0.3898 -0.4278|N 1.6604 0.7044 0.1415,1-1|N -1.6752 -0.73 0.1529,2-2|C 0.6235 -0.1963 0.1444,3-1|C 1.0848 -1.6379 0.1724,5-1|C -0.6821 0.1641 0.1204,0-1,4-1,5-2|H 1.5229 -1.9252 -0.7899,6-1|H 0.2753 -2.345 0.3794,6-1|H 1.8315 -1.7901 0.9607,6-1|H 1.4611 1.6911 0.022,3-1|H 3.4752 0.8338 -0.0842,1-1',
  'N-(2-chloroallyl)hydroxylamine|C3H6ClNO|11309486|3d|12|11|Cl -1.5737 1.3058 -0.4486|O 1.909 -0.4521 -0.7343|N 1.5095 0.5954 0.1849,1-1|C 0.4075 0.0299 0.9588,2-1|C -0.8376 -0.1481 0.1414,0-1,3-1|C -1.4147 -1.331 -0.1022,4-2|H 0.1881 0.7054 1.7946,3-1|H 0.7197 -0.9191 1.4136,3-1|H 2.3404 0.6622 0.7715,2-1|H -2.328 -1.4122 -0.6827,5-1|H -0.9824 -2.2521 0.2746,5-1|H 1.9177 0.0564 -1.5628,1-1',
  'N-(2-chloroethyl)-N-methyl-nitrous amide|C3H7ClN2O|27829|3d|14|13|Cl 3.2892 -0.1696 -0.1115|O -2.1032 -1.2461 0.2151|N -0.7051 0.3297 0.1597|N -1.3254 -0.617 -0.5123,1-2,2-1|C 0.6814 0.5595 -0.2701,2-1|C 1.6049 -0.4533 0.3889,0-1,4-1|C -1.4417 1.5968 0.1301,2-1|H 1.0168 1.557 0.0468,4-1|H 0.7748 0.5362 -1.365,4-1|H 1.5684 -0.3763 1.4804,5-1|H 1.3535 -1.4798 0.1047,5-1|H -0.976 2.3313 0.7979,6-1|H -2.4697 1.4692 0.4927,6-1|H -1.4869 2.0274 -0.8782,6-1',
  'N-(2-chloroethyl)carbamic acid nitroso ester|C3H5ClN2O3|20065170|3d|14|13|Cl -3.2171 -1.495 -0.381|O 1.4619 -0.4463 0.35|O 0.505 1.4411 -0.5861|O 3.6615 -0.8343 -0.0745|N -0.7069 -0.0171 0.7381|N 2.6433 -5.0E-4 -0.3054,1-1,3-2|C -1.9619 0.6915 0.6642,4-1|C -2.8209 0.237 -0.5036,0-1,6-1|C 0.435 0.4237 0.0982,1-1,2-2,4-1|H -2.4828 0.5262 1.6136,6-1|H -1.7622 1.7651 0.5767,6-1|H -2.3047 0.3866 -1.4567,7-1|H -3.7629 0.7923 -0.5271,7-1|H -0.6621 -0.8775 1.2755,4-1',
  'N-(2-chloroethyl)carbamoyl chloride|C3H5Cl2NO|17761196|3d|12|11|Cl -2.6366 1.082 0.4047|Cl 2.4832 1.2177 0.0471|O 1.5256 -1.1834 0.5932|N 0.1734 0.223 -0.6381|C -0.9323 -0.6834 -0.7903,3-1|C -1.948 -0.5588 0.3329,0-1,4-1|C 1.3348 -0.0972 0.0505,1-1,2-2,3-1|H -1.3989 -0.4674 -1.7576,4-1|H -0.5512 -1.7097 -0.8268,4-1|H -1.4898 -0.7628 1.3055,5-1|H -2.7744 -1.2596 0.1836,5-1|H 0.1004 1.1485 -1.0495,3-1',
  'N-(2-chloroethyl)formamide|C3H6ClNO|249893|3d|12|11|Cl 2.4791 0.5973 0.4767|O -2.176 -0.4496 0.5744|N -0.4375 0.6228 -0.5635|C 0.3806 -0.5295 -0.8614,2-1|C 1.3834 -0.7891 0.2517,0-1,3-1|C -1.6296 0.5482 0.1221,1-2,2-1|H -0.266 -1.4041 -0.9899,3-1|H 0.8892 -0.3368 -1.8118,3-1|H 0.8799 -0.9654 1.2072,4-1|H 1.9984 -1.6628 0.0171,4-1|H -0.1096 1.5343 -0.8692,2-1|H -2.0748 1.5508 0.2326,5-1',
  'N-(2-chloroethyl)hydroxylamine|C2H6ClNO|18423988|3d|11|10|Cl 2.5214 -0.1426 -0.1826|O -1.8938 -0.7547 -0.2163|N -1.4219 0.5375 0.2426,1-1|C -0.0667 0.6633 -0.2816,2-1|C 0.8611 -0.3035 0.4379,0-1,3-1|H 0.2725 1.6926 -0.1183,3-1|H -0.0559 0.4881 -1.3644,3-1|H 0.8909 -0.1015 1.5135,4-1|H 0.5648 -1.3463 0.2898,4-1|H -2.0458 1.161 -0.2681,2-1|H -2.2255 -1.112 0.6249,1-1',
  'N-(2-cyanoethyl)-N-methyl-nitrous amide|C4H7N3O|62163|3d|15|14|O -2.4667 1.3235 0.1588|N -1.2215 -0.3754 0.2171|N -1.6296 0.6683 -0.4734,0-2,1-1|N 3.61 -0.0549 -0.1433|C 0.1941 -0.7129 0.0121,1-1|C 1.0715 0.5152 0.2407,4-1|C -2.0475 -1.5594 -0.0381,1-1|C 2.4897 0.1955 0.026,3-3,5-1|H 0.4905 -1.5031 0.7149,4-1|H 0.3628 -1.1042 -1.0018,4-1|H 0.8142 1.3335 -0.4423,5-1|H 0.9365 0.8912 1.2624,5-1|H -1.9838 -1.8966 -1.0804,6-1|H -3.1024 -1.3655 0.1939,6-1|H -1.7401 -2.3895 0.609,6-1',
  'N-(2-cyanoethyl)formamide|C4H6N2O|350445|3d|13|12|O 2.5936 -0.0568 0.7041|N 0.8043 0.4243 -0.7189|N -2.7479 0.8074 0.1148|C 0.1732 -0.8903 -0.7283,1-1|C -0.8534 -0.9948 0.3967,3-1|C 1.9417 0.6975 -0.0065,0-2,1-1|C -1.9114 0.0128 0.2381,2-3,4-1|H -0.2971 -1.0166 -1.7094,3-1|H 0.9441 -1.6588 -0.6078,3-1|H -1.2953 -1.9973 0.3907,4-1|H -0.3641 -0.8611 1.3685,4-1|H 0.3771 1.1667 -1.265,1-1|H 2.2392 1.7503 -0.1443,5-1',
  'N-(2-cyanoethyl)nitramide|C3H5N3O2|421669|3d|13|12|O -3.111 -0.583 -0.2659|O -2.0709 1.3259 0.1454|N -0.9597 -0.6083 0.163|N -2.1173 0.1006 -0.0050,0-1,1-2,2-1|N 3.744 0.5031 -0.1698|C 0.2848 0.1189 -0.0576,2-1|C 1.484 -0.7905 0.1979,5-1|C 2.7462 -0.0667 -0.0079,4-3,6-1|H 0.3235 0.4989 -1.0871,5-1|H 0.3537 0.9831 0.6166,5-1|H 1.4511 -1.1772 1.2237,6-1|H 1.4499 -1.657 -0.4736,6-1|H -1.0242 -1.4785 -0.3597,2-1',
  'N-(2-ethoxyethyl)hydroxylamine|C4H11NO2|17769783|3d|18|17|O 1.1072 0.3166 0.1637|O -2.8341 -0.8906 0.3382|N -2.5416 0.3773 -0.304,1-1|C -0.1456 -0.1215 -0.3456,0-1|C -1.2392 0.7791 0.2061,2-1,3-1|C 2.1756 -0.4878 -0.3169,0-1|C 3.4778 0.0268 0.2585,5-1|H -0.1308 -0.0713 -1.4414,3-1|H -0.3077 -1.1632 -0.0446,3-1|H -1.2225 0.7765 1.3032,4-1|H -1.0387 1.8145 -0.0937,4-1|H 2.0235 -1.5288 -0.0102,5-1|H 2.2121 -0.4409 -1.411,5-1|H 3.6403 1.0709 -0.0287,6-1|H 3.454 -0.0020 1.3529,6-1|H 4.3236 -0.5713 -0.0919,6-1|H -3.2664 0.968 0.1017,2-1|H -3.0822 -1.4123 -0.4437,1-1',
  'N-(2-formamido-2,2-dihydroxy-ethyl)formamide|C4H8N2O4|23092697|3d|18|17|O -0.3894 2.1969 -0.1763|O -0.1546 0.2288 -1.4203|O -1.8052 -1.8717 0.1507|O 2.3658 -1.3987 -0.4801|N -1.9102 0.466 0.1081|N 1.7873 0.5122 0.7381|C -0.5085 0.777 -0.154,0-1,1-1,4-1|C 0.3924 0.2266 0.9579,5-1,6-1|C -2.4124 -0.8119 0.2327,2-2,4-1|C 2.6348 -0.3251 0.0432,3-2,5-1|H 0.2952 -0.8596 1.049,7-1|H 0.1292 0.6763 1.9221,7-1|H -2.556 1.242 0.2168,4-1|H 2.162 1.3807 1.1083,5-1|H -1.2204 2.5475 -0.5373,0-1|H -0.9695 0.2013 -1.9493,1-1|H -3.4968 -0.7819 0.4303,8-1|H 3.6508 0.1011 0.0021,9-1',
  'N-(2-formamidoethyl)formamide|C4H8N2O2|226108|3d|16|15|O -3.1503 -0.4067 -0.4387|O 3.1496 -0.3425 0.4916|N -1.3024 0.5442 0.6353|N 1.3024 0.4517 -0.704|C -0.4384 -0.6053 0.6617,2-1|C 0.4395 -0.6912 -0.5754,3-1,4-1|C -2.5705 0.5333 0.0898,0-2,2-1|C 2.57 0.5165 -0.1603,1-2,3-1|H 0.1732 -0.5271 1.567,4-1|H -1.0519 -1.5093 0.7421,4-1|H 1.0531 -1.5975 -0.5308,5-1|H -0.1718 -0.7371 -1.4831,5-1|H -0.9548 1.4126 1.0314,2-1|H 0.9547 1.258 -1.2149,3-1|H -3.0399 1.5265 0.1832,6-1|H 3.0385 1.4884 -0.3872,7-1',
  'N-(2-hydrazino-2-keto-ethyl)acetamide|C4H9N3O2|456794|3d|18|17|O -1.1965 -1.2265 -0.7457|O 1.7972 1.4481 -0.3039|N 1.125 -0.5879 0.607|N -2.2553 0.5583 0.3013|N -3.3575 0.5015 -0.5269,3-1|C -0.1337 -0.1635 1.1459,2-1|C -1.2256 -0.3485 0.1135,0-2,3-1,5-1|C 1.9923 0.2568 -0.0775,1-2,2-1|C 3.2542 -0.4383 -0.5137,7-1|H -0.3633 -0.7834 2.0177,5-1|H -0.0621 0.884 1.4557,5-1|H 1.3855 -1.5622 0.7297,2-1|H -2.2455 1.2582 1.0364,3-1|H 3.782 0.1812 -1.2439,8-1|H 3.8982 -0.6012 0.3548,8-1|H 3.0178 -1.4001 -0.9778,8-1|H -4.1723 0.3796 0.073,4-1|H -3.4561 1.4228 -0.9514,4-1',
  'N-(2-hydrazino-2-keto-ethyl)formamide|C3H7N3O2|225261|3d|15|14|O 0.9421 1.0538 -0.9604|O -2.2977 -1.3057 -0.3122|N -1.5136 0.8179 0.2809|N 1.7892 -0.5538 0.4891|N 2.9514 -0.7189 -0.2363,3-1|C -0.3323 0.4346 0.9968,2-1|C 0.844 0.3566 0.0468,0-2,3-1,5-1|C -2.3832 -0.0844 -0.3048,1-2,2-1|H -0.1247 1.1952 1.7552,5-1|H -0.5027 -0.5294 1.4869,5-1|H -1.7149 1.8092 0.1868,2-1|H 1.6745 -1.0981 1.3383,3-1|H -3.2144 0.4449 -0.7992,7-1|H 3.7257 -0.5303 0.3989,4-1|H 3.0151 -1.7085 -0.4713,4-1',
  'N-(2-hydrazinoethyl)carbamic acid methyl ester|C4H11N3O2|20191034|3d|20|19|O 2.6007 0.3614 0.5334|O 1.395 -1.0042 -0.8652|N 0.4883 0.9328 0.034|N -3.11 0.0277 -0.2847|N -3.9704 -0.7219 0.5729,3-1|C -0.8233 0.8471 -0.5659,2-1|C -1.7874 0.0777 0.3249,3-1,5-1|C 1.4842 3.0E-4 -0.167,0-1,1-2,2-1|C 3.7229 -0.5208 0.4177,0-1|H -0.7322 0.3654 -1.5464,5-1|H -1.172 1.8741 -0.7212,5-1|H -1.3998 -0.9364 0.4909,6-1|H -1.8373 0.5695 1.3055,6-1|H 0.6868 1.7202 0.6437,2-1|H -3.0502 -0.4433 -1.187,3-1|H -4.8796 -0.8188 0.1225,4-1|H -4.1399 -0.1913 1.427,4-1|H 4.5378 -0.1148 1.0228,8-1|H 4.0534 -0.578 -0.6237,8-1|H 3.4642 -1.5138 0.7974,8-1',
  'N-(2-hydroperoxyethyl)nitramide|C2H6N2O4|21195499|3d|14|13|O 2.6249 0.4796 -0.2311|O 3.8386 -0.27 0.0456,0-1|O -2.2178 1.2085 0.1172|O -3.0345 -0.8138 -0.2546|N -0.8806 -0.5282 0.251|N -2.1325 -0.0197 0.0312,2-1,3-2,4-1|C 0.2411 0.3265 -0.1085,4-1|C 1.5608 -0.3829 0.1491,0-1,6-1|H 0.237 1.2593 0.4703,6-1|H 0.1902 0.6122 -1.1674,6-1|H 1.623 -1.3068 -0.4383,7-1|H 1.6633 -0.6323 1.2119,7-1|H -0.8295 -1.4523 -0.1722,4-1|H 3.9904 -0.5559 -0.8715,1-1',
  'N-(2-hydroperoxypropyl)hydroxylamine|C3H9NO3|17953409|3d|16|15|O -1.7968 -0.0751 -0.1856|O 2.1871 0.7373 0.7322|O -2.0209 1.3008 0.2189,0-1|N 1.8966 -0.0073 -0.4786,1-1|C -0.4568 -0.3621 0.2134,0-1|C 0.5035 0.2833 -0.7887,3-1,4-1|C -0.3127 -1.8769 0.2884,4-1|H -0.2965 0.0419 1.2217,4-1|H 0.3433 1.3673 -0.8408,5-1|H 0.28 -0.0924 -1.7949,5-1|H -0.4724 -2.3341 -0.6945,6-1|H -1.0733 -2.2978 0.9553,6-1|H 0.6713 -2.1773 0.6598,6-1|H 2.5035 0.4679 -1.1453,3-1|H 2.5856 0.0279 1.2642,1-1|H -1.9869 1.6756 -0.6777,2-1',
  'N-(2-hydroxy-1-methyl-ethyl)formamide|C4H9NO2|21903911|3d|16|15|O 1.9957 -1.3527 -0.22|O -2.3602 -0.3353 -0.6455|N -0.4489 -0.2385 0.6977|C 0.4253 0.473 -0.2073,2-1|C 1.8775 0.0483 3.0E-4,0-1,3-1|C 0.2596 1.9748 -0.0142,3-1|C -1.7489 -0.5698 0.3889,1-2,2-1|H 0.1225 0.2103 -1.2287,3-1|H 2.5383 0.5657 -0.7028,4-1|H 2.2113 0.262 1.0217,4-1|H 0.5211 2.2756 1.0066,5-1|H -0.7769 2.2818 -0.1918,5-1|H 0.8986 2.5308 -0.7081,5-1|H -0.104 -0.4618 1.627,2-1|H -2.2229 -1.0997 1.2316,6-1|H 2.9298 -1.5848 -0.082,0-1',
  'N-(2-hydroxy-1-methylol-ethyl)formamide|C4H9NO3|23515124|3d|17|16|O -1.3702 -2.1467 0.0303|O -1.185 2.0258 0.539|O 2.5871 -0.1195 -0.5482|N 0.5934 -0.2135 0.6687|C -0.3416 -0.0164 -0.4198,3-1|C -1.6438 -0.7593 -0.1301,0-1,4-1|C -0.5966 1.4744 -0.6337,1-1,4-1|C 1.9568 -0.2448 0.4938,2-2,3-1|H 0.1156 -0.434 -1.3253,4-1|H -2.3506 -0.6406 -0.9579,5-1|H -2.1175 -0.405 0.7918,5-1|H -1.2787 1.6356 -1.4748,6-1|H 0.3384 2.009 -0.8321,6-1|H 0.2275 -0.2809 1.6143,3-1|H 2.4664 -0.3971 1.4596,7-1|H -2.2198 -2.5863 0.2051,0-1|H -1.3349 2.9706 0.3649,1-1',
  'N-(2-hydroxy-3-keto-propyl)formamide|C4H7NO3|19003967|3d|15|14|O 0.5857 1.2121 -0.4541|O 3.0016 0.3833 0.3905|O -2.4501 1.0086 0.4596|N -1.4798 -1.0092 -0.2175|C -0.2012 -0.8744 0.4283,3-1|C 0.8093 -0.1864 -0.4776,0-1,4-1|C 2.2119 -0.4756 0.0108,1-2,5-1|C -2.4774 -0.0583 -0.14,2-2,3-1|H -0.3359 -0.3121 1.3597,4-1|H 0.1242 -1.8886 0.6847,4-1|H 0.7295 -0.5409 -1.5111,5-1|H -1.6528 -1.8463 -0.7664,3-1|H 2.5091 -1.5387 -0.0085,6-1|H 1.1866 1.6159 -1.1035,0-1|H -3.3622 -0.3789 -0.7145,7-1',
  'N-(2-hydroxyethyl)-2-(oxidoammonio)ethanamine oxide|C4H12N2O3|19808050|3d|21|20|O 0.6364 1.2611 -1.0001|O 2.5176 -1.4312 -0.4746|O -2.6705 -1.3978 0.3759|N 0.3813 0.3955 0.0216,0-1|N -2.3458 -0.5469 -0.6221,2-1|C -0.8273 0.8011 0.7784,3-1|C 1.5713 0.2727 0.9146,3-1|C -2.046 0.8136 -0.1153,4-1,5-1|C 2.783 -0.168 0.1217,1-1,6-1|H 0.2049 -0.5612 -0.3393,3-1|H -0.6232 1.7998 1.1787,5-1|H -0.929 0.0861 1.6009,5-1|H 1.7257 1.2504 1.3817,6-1|H 1.2966 -0.4774 1.6634,6-1|H -2.9439 1.1368 0.4203,7-1|H -1.9167 1.4252 -1.0128,7-1|H 3.0408 0.5433 -0.6689,8-1|H 3.646 -0.2754 0.7862,8-1|H -1.5412 -0.8707 -1.1922,4-1|H -3.1216 -0.4496 -1.305,4-1|H 3.3181 -1.6903 -0.962,1-1',
  'N-(2-hydroxyethyl)-2-keto-acetamide|C4H7NO3|20652880|3d|15|14|O 2.6071 -1.2395 -0.2178|O -1.0673 1.3347 -0.7195|O -2.6477 -1.0537 -0.4|N 0.2521 0.0739 0.7559|C 1.5112 0.7439 0.572,3-1|C 2.3202 0.1135 -0.5468,0-1,4-1|C -0.9003 0.4392 0.0926,1-2,3-1|C -2.0754 -0.4121 0.4636,2-2,6-1|H 2.0494 0.6647 1.5223,4-1|H 1.3296 1.8018 0.3563,4-1|H 3.2667 0.647 -0.6779,5-1|H 1.7685 0.13 -1.4924,5-1|H 0.2229 -0.7095 1.4024,3-1|H 3.1285 -1.6069 -0.9517,0-1|H -2.3491 -0.3979 1.5303,7-1',
  'N-(2-hydroxyethyl)-N-(2-ketoethyl)nitrous amide|C4H8N2O3|124821|3d|17|16|O -3.2323 -0.6861 -0.0256|O 1.3929 -1.8386 0.8797|O 0.9657 2.213 0.7306|N 0.2848 0.4298 -0.1622|N 0.3164 1.7447 -0.2123,2-2,3-1|C -0.979 -0.1574 -0.6289,3-1|C -2.0251 -0.1258 0.4738,0-1,5-1|C 1.403 -0.1746 -0.8928,3-1|C 1.8735 -1.4048 -0.1622,1-2,7-1|H -0.8444 -1.2128 -0.906,5-1|H -1.3537 0.3312 -1.5397,5-1|H -2.2445 0.8974 0.7947,6-1|H -1.7095 -0.7019 1.3501,6-1|H 1.1538 -0.4339 -1.929,7-1|H 2.2815 0.4856 -0.9266,7-1|H 2.7236 -1.9258 -0.6364,8-1|H -3.0495 -1.6096 -0.2692,0-1',
  'N-(2-hydroxyethyl)-N-(methylamino)nitramide|C3H9N3O3|21223058|3d|18|17|O 3.3169 -0.6354 -0.0879|O -1.438 -1.8763 0.2574|O -2.5232 -0.0102 -0.1883|N -0.2999 0.0516 0.1205|N -0.2829 1.3233 -0.5703,3-1|N -1.496 -0.659 0.043,1-1,2-2,3-1|C 0.9194 -0.6797 -0.2283,3-1|C 2.1414 0.1014 0.2245,0-1,6-1|C -0.3375 2.3844 0.4295,4-1|H 0.9743 -0.8904 -1.3051,6-1|H 0.9614 -1.6565 0.2715,6-1|H 2.1233 0.2675 1.3073,7-1|H 2.234 1.0676 -0.2805,7-1|H -1.0841 1.3988 -1.1964,4-1|H 0.5156 2.3469 1.115,8-1|H -1.2626 2.3447 1.015,8-1|H -0.3059 3.3552 -0.0753,8-1|H 4.0742 -0.1128 0.2267,0-1',
  'N-(2-hydroxyethyl)-N-methoxy-formamide|C4H9NO3|23531333|3d|17|16|O -0.9482 1.0847 -0.6167|O 2.3579 0.0665 -0.6847|O -0.4738 -2.3865 0.1752|N -0.4306 -0.0746 -0.0102,0-1|C 0.6135 0.1894 0.9585,3-1|C 1.7969 0.8968 0.3239,1-1,4-1|C -0.8718 -1.3323 -0.3072,2-2,3-1|C -2.0439 1.5559 0.1611,0-1|H 0.9439 -0.7594 1.3954,4-1|H 0.1965 0.8009 1.7647,4-1|H 2.5662 1.0924 1.0774,5-1|H 1.5048 1.8484 -0.1314,5-1|H -1.667 -1.3152 -1.0705,6-1|H -2.5039 2.3911 -0.3744,7-1|H -1.7044 1.9209 1.1348,7-1|H -2.7995 0.7743 0.2907,7-1|H 3.1166 0.5459 -1.0592,1-1',
  'N-(2-hydroxyethyl)-N-methyl-formamide|C4H9NO2|74120|3d|16|15|O 1.7969 1.2142 0.4268|O -2.2355 0.958 0.1173|N -0.4058 -0.4752 -0.1785|C 0.9031 -0.6436 -0.7863,2-1|C 1.9975 -0.1668 0.1553,0-1,3-1|C -0.9271 -1.5819 0.6061,2-1|C -1.1291 0.6952 -0.3407,1-2,2-1|H 0.9305 -0.0491 -1.7071,3-1|H 1.0458 -1.6953 -1.0555,3-1|H 2.9867 -0.2963 -0.2943,4-1|H 1.9753 -0.707 1.1064,4-1|H -0.2324 -1.8023 1.4211,5-1|H -1.0259 -2.4582 -0.0409,5-1|H -1.9061 -1.3391 1.0279,5-1|H -0.5936 1.4278 -0.9667,6-1|H 1.8779 1.6937 -0.4153,0-1',
  'N-(2-hydroxyethyl)-N-methyl-nitramide|C3H8N2O3|15403521|3d|16|15|O -3.0215 -0.3969 0.2591|O 2.3626 -0.0195 0.5332|O 1.0002 -1.6144 -0.1357|N 0.4601 0.5321 -0.5303|N 1.3229 -0.4285 0.0025,1-1,2-2,3-1|C -0.9129 0.0868 -0.7845,3-1|C -1.6821 0.0016 0.5228,0-1,5-1|C 0.4707 1.8389 0.133,3-1|H -0.9554 -0.8624 -1.3343,5-1|H -1.4136 0.7993 -1.454,5-1|H -1.7567 0.9638 1.0356,6-1|H -1.2476 -0.723 1.219,6-1|H 1.4481 2.3195 0.0041,7-1|H 0.2779 1.7728 1.2098,7-1|H -0.257 2.5249 -0.3165,7-1|H -2.9889 -1.271 -0.1657,0-1',
  'N-(2-hydroxyethyl)-N-methyl-nitrous amide|C3H8N2O2|33646|3d|15|14|O 2.9963 -0.1917 -0.1068|O -2.0551 -1.2475 0.2242|N -0.6622 0.3325 0.1631|N -1.2779 -0.6198 -0.5051,1-2,2-1|C 0.7245 0.5647 -0.265,2-1|C 1.6772 -0.4353 0.3643,0-1,4-1|C -1.4029 1.597 0.1253,2-1|H 1.0672 1.5611 0.0487,4-1|H 0.8208 0.565 -1.3602,4-1|H 1.4155 -1.4683 0.1128,5-1|H 1.6845 -0.341 1.4551,5-1|H -0.9393 2.3372 0.7883,6-1|H -2.4306 1.4683 0.4884,6-1|H -1.4491 2.0211 -0.8858,6-1|H 2.9896 -0.3093 -1.0721,0-1',
  'N-(2-hydroxyethyl)-N-nitroso-carbamic acid methyl ester|C4H8N2O4|3027938|3d|18|17|O -1.4395 1.9911 -0.8024|O 1.9522 -0.5002 -0.2752|O 1.1222 1.4209 0.6528|O -1.4739 -2.2917 -0.1315|N -0.2765 -0.3972 0.2998|N -0.3462 -1.7929 -0.2132,3-2,4-1|C -1.48 0.2287 0.8256,4-1|C -2.2503 0.9565 -0.2609,0-1,6-1|C 0.9488 0.2691 0.2582,1-1,2-2,4-1|C 3.2431 0.1157 -0.3531,1-1|H -1.1706 0.955 1.5871,6-1|H -2.1088 -0.5135 1.3284,6-1|H -3.1558 1.4087 0.1551,7-1|H -2.5333 0.2778 -1.0718,7-1|H -1.9661 2.437 -1.4875,0-1|H 3.9369 -0.6051 -0.7941,9-1|H 3.5981 0.3778 0.648,9-1|H 3.2016 1.001 -0.9946,9-1',
  'N-(2-hydroxyethyl)acetamide|C4H9NO2|8880|3d|16|15|O 2.4211 0.866 0.4408|O -1.5448 -1.1647 0.5047|N -0.1529 0.3231 -0.6214|C 0.9712 -0.5645 -0.8134,2-1|C 1.9373 -0.468 0.3566,0-1,3-1|C -1.3169 -0.0577 0.0238,1-2,2-1|C -2.315 1.0658 0.1088,5-1|H 1.4606 -0.253 -1.7419,3-1|H 0.6108 -1.5917 -0.927,3-1|H 2.7917 -1.1339 0.2054,4-1|H 1.457 -0.7254 1.3061,4-1|H -0.0697 1.2731 -0.972,2-1|H -3.2805 0.6763 0.4432,6-1|H -1.9618 1.8142 0.8236,6-1|H -2.4463 1.5315 -0.8721,6-1|H 1.6548 1.4454 0.5918,0-1',
  'N-(2-hydroxyethyl)carbamic acid methyl ester|C4H9NO3|12701621|3d|17|16|O -2.7383 1.0613 -0.4354|O 1.8295 0.7462 0.2499|O 1.0588 -1.2806 -0.5074|N -0.2907 0.1661 0.7043|C -1.4927 -0.6353 0.722,3-1|C -2.3539 -0.3069 -0.4858,0-1,4-1|C 0.8812 -0.225 0.0917,1-1,2-2,3-1|C 3.1061 0.4741 -0.3393,1-1|H -2.0197 -0.3927 1.6502,4-1|H -1.2253 -1.6966 0.7258,4-1|H -3.2631 -0.9151 -0.4824,5-1|H -1.8226 -0.4836 -1.4267,5-1|H -0.3089 1.0701 1.1667,3-1|H -1.9244 1.5932 -0.4478,0-1|H 3.0054 0.3562 -1.4224,7-1|H 3.5465 -0.4216 0.1088,7-1|H 3.7613 1.3258 -0.1383,7-1',
  'N-(2-hydroxyethyl)formamide|C3H7NO2|69657|3d|13|12|O -2.2413 0.2434 -0.6361|O 2.1224 -0.7112 -0.2354|N 0.4143 0.8249 0.2006|C -0.4678 -0.0296 0.9607,2-1|C -1.4443 -0.7281 0.0298,0-1,3-1|C 1.6167 0.4006 -0.3196,1-2,2-1|H -1.0004 0.615 1.6672,3-1|H 0.1237 -0.7635 1.517,3-1|H -2.1116 -1.3823 0.5984,4-1|H -0.9293 -1.3309 -0.7253,4-1|H 0.1293 1.7868 0.0402,2-1|H 2.1148 1.2221 -0.8607,5-1|H -1.6405 0.8137 -1.1453,0-1',
  'N-(2-hydroxyethyl)nitramide|C2H6N2O3|17879829|3d|13|12|O 3.1928 0.2816 -0.2032|O -1.6104 1.252 0.1001|O -2.5233 -0.7308 -0.2602|N -0.3618 -0.5472 0.2599|N -1.5854 0.0204 0.0256,1-1,2-2,3-1|C 0.8035 0.2477 -0.0983,3-1|C 2.0845 -0.5237 0.1761,0-1,5-1|H 0.8412 1.1849 0.4722,5-1|H 0.7748 0.5258 -1.1599,5-1|H 2.1189 -1.4521 -0.4038,6-1|H 2.179 -0.7658 1.24,6-1|H -0.3532 -1.4765 -0.1547,3-1|H 3.9964 -0.2335 -0.0175,0-1',
  'N-(2-hydroxyethyl)nitrous amide|C2H6N2O2|124550|3d|12|11|O 2.9233 0.2192 -0.1627|O -2.7276 -0.2243 -0.278|N -0.6957 -0.3086 0.2106|N -1.7726 0.4351 0.1453,1-2,2-1|C 0.538 0.4057 0.0213,2-1|C 1.7346 -0.5271 0.0635,0-1,4-1|H 0.6656 1.1781 0.792,4-1|H 0.5452 0.9364 -0.9412,4-1|H 1.6678 -1.2926 -0.7165,5-1|H 1.8205 -1.0314 1.032,5-1|H -0.7819 -1.0938 -0.4323,2-1|H 2.9956 0.8786 0.5483,0-1',
  'N-(2-hydroxyethylamino)carbamic acid methyl ester|C4H10N2O3|18936150|3d|19|18|O -4.1484 -0.2136 -0.6799|O 2.567 -0.7299 -0.0461|O 1.5935 1.3469 -0.1638|N -0.7696 0.1754 0.7262|N 0.4072 -0.5247 0.5255,3-1|C -1.8329 -0.3759 -0.1026,3-1|C -3.1461 0.3438 0.1599,0-1,5-1|C 1.5261 0.1464 0.0821,1-1,2-2,4-1|C 3.8032 -0.1684 -0.5013,1-1|H -1.967 -1.4483 0.0909,5-1|H -1.5782 -0.2826 -1.1662,5-1|H -3.0616 1.4124 -0.0648,6-1|H -3.4612 0.2237 1.2019,6-1|H -1.0127 0.0717 1.7108,3-1|H 0.4262 -1.5197 0.7247,4-1|H -4.9748 0.2635 -0.4928,0-1|H 4.5413 -0.973 -0.5578,8-1|H 4.1595 0.5861 0.2064,8-1|H 3.678 0.264 -1.4986,8-1',
  'N-(2-hydroxypropyl)-N-methyl-nitrous amide|C4H10N2O2|107719|3d|18|17|O 2.7038 -0.4156 -0.5209|O -1.9967 1.4029 -0.1503|N -0.8982 -0.3642 0.2165|N -1.3519 0.4956 -0.6896,1-2,2-1|C 1.4421 0.1905 -0.2474,0-1|C 0.4053 -0.9109 -0.0545,2-1,4-1|C 1.573 1.0475 1.0041,4-1|C -1.8774 -1.4459 0.4422,2-1|H 1.2133 0.8244 -1.1107,4-1|H 0.4007 -1.5533 -0.9473,5-1|H 0.7292 -1.5613 0.77,5-1|H 0.6666 1.62 1.2192,6-1|H 1.8159 0.4345 1.8795,6-1|H 2.3998 1.7573 0.8875,6-1|H -2.0239 -2.0637 -0.4527,7-1|H -2.8512 -1.0433 0.748,7-1|H -1.5438 -2.0972 1.2585,7-1|H 2.9476 -0.9622 0.2455,0-1',
  'N-(2-hydroxypropyl)carbamic acid amino ester|C4H10N2O3|22997176|3d|19|18|O 1.7139 1.363 0.3422|O -2.3409 -0.5819 0.4606|O -1.1734 0.9635 -0.7926|N -0.1824 -0.9853 -0.023|N -3.447 0.3492 0.2998,1-1|C 2.03 -0.0261 0.4072,0-1|C 1.1317 -0.7755 -0.5709,3-1,5-1|C 3.4998 -0.2095 0.0547,5-1|C -1.2317 -0.0974 -0.1779,1-1,2-2,3-1|H 1.8543 -0.3664 1.4343,5-1|H 1.0374 -0.2292 -1.5162,6-1|H 1.5335 -1.7725 -0.7807,6-1|H 3.7926 -1.2628 0.1016,7-1|H 3.7118 0.1709 -0.9507,7-1|H 4.1333 0.3576 0.7452,7-1|H -0.3493 -1.8297 0.5158,3-1|H 2.2853 1.824 0.9799,0-1|H -3.5113 0.437 -0.7133,4-1|H -3.0569 1.2153 0.6687,4-1',
  'N-(2-hydroxypropyl)formamide|C4H9NO2|13205764|3d|16|15|O -1.6501 -1.1595 -0.5407|O 2.3281 0.8744 -0.472|N 0.9462 -0.7454 0.4942|C -1.174 0.1601 -0.2832,0-1|C -0.1668 0.1003 0.8624,2-1,3-1|C -2.3609 1.0452 0.0729,3-1|C 2.0775 -0.2752 -0.1336,1-2,2-1|H -0.6999 0.525 -1.2008,3-1|H 0.2049 1.1008 1.1076,4-1|H -0.6126 -0.3437 1.7589,4-1|H -3.0932 1.0452 -0.7417,5-1|H -2.8804 0.6716 0.9623,5-1|H -2.045 2.0761 0.2586,5-1|H 0.8834 -1.7375 0.7029,2-1|H -2.0786 -1.4878 0.2682,0-1|H 2.7878 -1.0983 -0.3168,6-1',
  'N-(2-hydroxypropyl)nitrous amide|C3H8N2O2|21120361|3d|15|14|O 2.5798 -0.8642 0.0087|O -3.0221 0.1182 0.3127|N -0.9603 0.2278 0.0891|N -2.0765 -0.2319 -0.4008,1-2,2-1|C 1.4909 -0.0132 0.3654,0-1|C 0.1965 -0.6119 -0.1903,2-1,4-1|C 1.7916 1.3751 -0.1849,4-1|H 1.4433 0.0252 1.46,4-1|H 0.0636 -1.6146 0.2393,5-1|H 0.3138 -0.7608 -1.2732,5-1|H 1.8661 1.3547 -1.2779,6-1|H 2.7577 1.734 0.1871,6-1|H 1.0268 2.103 0.1013,6-1|H -1.0615 0.4021 1.0874,2-1|H 3.3847 -0.4982 0.4137,0-1',
  'N-(2-iminoethyl)formimidic acid methyl ester|C4H8N2O|18685214|3d|15|14|O -2.242 -0.5054 -0.0825|N 0.0222 -0.2488 -0.2372|N 3.2998 -0.2533 0.5077|C 1.1339 0.6825 -0.0772,1-1|C 2.3776 -0.0893 -0.3793,2-2,3-1|C -1.1279 0.2488 0.0276,0-1,1-2|C -3.4636 0.1654 0.241,0-1|H 1.1809 1.0838 0.9409,3-1|H 1.0624 1.5028 -0.7993,3-1|H 2.4931 -0.512 -1.391,4-1|H -1.3135 1.285 0.3522,5-1|H -4.2858 -0.5441 0.1155,6-1|H -3.6216 1.0108 -0.4357,6-1|H -3.4457 0.5031 1.2817,6-1|H 4.0661 -0.8034 0.104,2-1',
  'N-(2-keto-1-methyl-ethyl)formamide|C4H7NO2|22717351|3d|14|13|O -2.112 1.2802 0.0798|O 2.2189 0.8099 0.5469|N 0.7719 -0.6947 -0.5089|C -0.4206 -0.4358 0.253,2-1|C -1.3198 -1.656 0.309,3-1|C -1.1106 0.7459 -0.3902,0-2,3-1|C 1.9723 -0.0495 -0.2896,1-2,2-1|H -0.1276 -0.1326 1.2646,3-1|H -1.6486 -1.9544 -0.6931,4-1|H -0.7966 -2.5078 0.7562,4-1|H -2.2173 -1.4542 0.9033,4-1|H 0.7166 -1.3475 -1.2858,2-1|H -0.6886 1.1122 -1.3425,5-1|H 2.7374 -0.4048 -0.9995,6-1',
  'N-(2-ketoethyl)-N-methyl-formamide|C4H7NO2|19089767|3d|14|13|O 1.553 1.6642 0.0018|O -2.7313 0.3975 0.1071|N 0.7068 -0.5178 -0.1076|C -0.5601 -0.1786 -0.733,2-1|C 0.9545 -1.9194 0.1856,2-1|C 1.6424 0.4572 0.1973,0-2,2-1|C -1.5652 0.0968 0.3488,1-2,3-1|H -0.899 -1.0038 -1.365,3-1|H -0.4416 0.7319 -1.328,3-1|H 0.1652 -2.292 0.8445,4-1|H 1.9226 -2.0544 0.6756,4-1|H 0.9479 -2.4828 -0.7519,4-1|H 2.5447 0.0311 0.6655,5-1|H -1.2135 0.0334 1.3929,6-1',
  'N-(2-ketoethyl)acetamide|C4H7NO2|537906|3d|14|13|O 1.3368 -1.3518 0.1864|O -2.9873 -0.2653 -0.2996|N 0.3707 0.7647 0.2649|C -0.9299 0.3703 0.7562,2-1|C 1.3936 -0.1359 0.0224,0-2,2-1|C 2.6313 0.5368 -0.5081,4-1|C -1.8152 0.0813 -0.4222,1-2,3-1|H -1.343 1.204 1.3287,3-1|H -0.8412 -0.5269 1.3741,3-1|H 0.522 1.7501 0.0689,2-1|H 3.4718 -0.1622 -0.478,5-1|H 2.4607 0.8508 -1.5414,5-1|H 2.8809 1.4097 0.1019,5-1|H -1.3713 0.1965 -1.4261,6-1',
  'N-(2-ketoethyl)carbamic acid amino ester|C3H6N2O3|17830238|3d|14|13|O 2.055 -0.6397 -0.3185|O 0.9333 1.2121 0.4778|O -3.3803 0.4169 -0.3757|N -0.1099 -0.8422 0.2336|N 3.1882 0.269 -0.3973,0-1|C -1.4224 -0.4576 0.6985,3-1|C 0.9604 0.0264 0.162,0-1,1-2,3-1|C -2.2243 0.0151 -0.4805,2-2,5-1|H -1.3406 0.3488 1.4319,5-1|H -1.8983 -1.3395 1.1336,5-1|H 0.0309 -1.801 -0.0701,3-1|H -1.7375 -0.027 -1.4701,7-1|H 3.2547 0.6166 0.5583,4-1|H 2.8243 1.0195 -0.9826,4-1',
  'N-(2-ketoethyl)carbamic acid methyl ester|C4H7NO3|19994812|3d|15|14|O 2.0562 -0.6038 -0.2862|O 0.9186 1.2473 0.4583|O -3.393 0.3843 -0.3953|N -0.1108 -0.8221 0.2568|C -1.4304 -0.4434 0.7069,3-1|C 0.9498 0.0552 0.1711,0-1,1-2,3-1|C -2.2316 -0.0056 -0.4857,2-2,4-1|C 3.2412 0.1881 -0.4259,0-1|H -1.3612 0.3797 1.4227,4-1|H -1.898 -1.3213 1.1588,4-1|H 0.0426 -1.7857 -0.0246,3-1|H -1.7391 -0.0623 -1.4718,6-1|H 4.0405 -0.4591 -0.7964,7-1|H 3.5405 0.5957 0.5443,7-1|H 3.076 0.9918 -1.1497,7-1',
  'N-(2-ketoethyl)carbamic acid methylamino ester|C4H8N2O3|23033837|3d|17|16|O -1.6218 -0.5175 -0.1414|O -0.3689 1.4185 -0.2099|O 3.8205 0.1198 0.6752|N 0.5778 -0.6683 -0.5568|N -2.7288 0.3872 0.1364,0-1|C 1.9418 -0.2425 -0.7708,3-1|C -0.4641 0.1977 -0.2941,0-1,1-2,3-1|C 2.6458 -0.2187 0.5559,2-2,5-1|C -3.8023 -0.4761 0.6057,4-1|H 1.9583 0.7576 -1.2112,5-1|H 2.4239 -0.9707 -1.4271,5-1|H 0.375 -1.663 -0.5886,3-1|H -2.9613 0.7019 -0.8061,4-1|H 2.0666 -0.5389 1.4391,7-1|H -3.5366 -0.9395 1.561,8-1|H -4.0315 -1.2635 -0.12,8-1|H -4.7087 0.1165 0.7611,8-1',
  'N-(2-ketoethyl)formamide|C3H5NO2|14830377|3d|11|10|O -2.5322 -0.5104 -0.0064|O 1.9429 -1.0199 -0.1979|N 0.7034 0.9338 0.1523|C -0.4796 0.5896 -0.5795,2-1|C -1.4353 -0.0934 0.3566,0-2,3-1|C 1.8008 0.1005 0.2749,1-2,2-1|H -0.2314 -0.0865 -1.4018,3-1|H -0.9314 1.512 -0.952,3-1|H 0.7313 1.8356 0.6193,2-1|H -1.1222 -0.1968 1.4099,4-1|H 2.5844 0.58 0.8845,5-1',
  'N-(2-ketoethyl)nitrous amide|C2H4N2O2|21691495|3d|10|9|O 2.1507 -0.8919 0.0535|O -2.4551 -0.5533 -0.2065|N -0.4576 -0.1089 0.162|N -1.6847 0.3318 0.1794,1-2,2-1|C 0.5375 0.9218 -0.0833,2-1|C 1.9093 0.3004 -0.1052,0-2,4-1|H 0.3833 1.4125 -1.0516,4-1|H 0.5335 1.6802 0.7081,4-1|H -0.3801 -0.8657 -0.5157,2-1|H 2.7349 1.0116 -0.2824,5-1',
  'N-(2-ketovinyl)formamide|C3H3NO2|19707224|3d|9|8|O -2.5003 0.5938 0|O 2.8256 -0.0422 0|N -0.5079 -0.639 0|C 0.3904 0.3861 0,2-1|C -1.8749 -0.4592 0,0-2,2-1|C 1.6671 0.1605 0,1-2,3-2|H -0.1462 -1.5895 -1.0E-4,2-1|H -4.0E-4 1.3966 0,3-1|H -2.3905 -1.4341 -1.0E-4,4-1',
  'N-(2-methoxyethyl)-N-methyl-hydroxylamine|C4H11NO2|14473077|3d|18|17|O -2.0558 0.434 0.291|O 1.6207 -1.3083 0.2581|N 1.5358 -0.0104 -0.3897,1-1|C 0.327 0.5952 0.1583,2-1|C -0.9065 -0.1792 -0.2781,0-1,3-1|C 2.7278 0.7017 0.0579,2-1|C -3.2489 -0.233 -0.0975,0-1|H 0.232 1.6302 -0.1943,3-1|H 0.3572 0.6499 1.2551,3-1|H -0.8627 -1.2209 0.0604,4-1|H -0.9912 -0.1697 -1.3719,4-1|H 2.7318 1.7255 -0.3317,5-1|H 3.6265 0.2087 -0.3284,5-1|H 2.8055 0.7462 1.1504,5-1|H -3.3727 -0.1971 -1.1842,6-1|H -4.0961 0.2791 0.3667,6-1|H -3.2381 -1.2717 0.247,6-1|H 1.6291 -1.8804 -0.5281,1-1',
  'N-(2-methoxyethyl)carbamic acid amino ester|C4H10N2O3|20326083|3d|19|18|O -2.4772 0.4934 0.311|O 2.1804 0.7384 0.551|O 1.5825 -0.8346 -1.0269|N 0.2278 -0.3407 0.7866|N 3.3717 0.8878 -0.2705,1-1|C -0.8474 -1.2587 0.4903,3-1|C -1.9093 -0.6117 -0.38,0-1,5-1|C 1.3551 -0.2049 0.0019,1-1,2-2,3-1|C -3.4837 1.131 -0.4634,0-1|H -0.4389 -2.1452 -0.0055,5-1|H -1.2744 -1.558 1.4532,5-1|H -1.4697 -0.2659 -1.3232,6-1|H -2.693 -1.3444 -0.6037,6-1|H 0.1477 0.2426 1.6141,3-1|H -3.8841 1.9681 0.1147,8-1|H -4.2996 0.4348 -0.6805,8-1|H -3.0619 1.5204 -1.395,8-1|H 3.7336 -0.0642 -0.3033,4-1|H 2.9788 1.109 -1.1844,4-1',
  'N-(2-methoxyethyl)formamide|C4H9NO2|19348483|3d|16|15|O -1.8293 0.0821 -0.3805|O 2.4979 -0.7711 0.5404|N 0.9864 0.5262 -0.6861|C 0.2152 1.0657 0.4012,2-1|C -0.9646 0.1745 0.7442,0-1,3-1|C -2.9553 -0.7402 -0.1062,0-1|C 2.0498 -0.3372 -0.513,1-2,2-1|H -0.1341 2.0519 0.078,3-1|H 0.8618 1.1898 1.2761,3-1|H -1.5117 0.6044 1.591,4-1|H -0.617 -0.828 1.0211,4-1|H 0.7275 0.7887 -1.6327,2-1|H -3.5829 -0.7741 -1.0008,5-1|H -3.5435 -0.3234 0.7171,5-1|H -2.6368 -1.7589 0.1353,5-1|H 2.4832 -0.6167 -1.4874,6-1',
  'N-(2-methoxyethyl)hydroxylamine|C3H9NO2|11819043|3d|15|14|O 1.6677 -0.3175 0.3134|O -2.2612 0.9055 0.2521|N -1.949 -0.3727 -0.3597,1-1|C -0.677 -0.7807 0.2178,2-1|C 0.4507 0.1048 -0.2877,0-1,3-1|C 2.7688 0.4605 -0.136,0-1|H -0.471 -1.8209 -0.0605,3-1|H -0.7155 -0.766 1.3143,3-1|H 0.2735 1.1548 -0.0265,4-1|H 0.5346 0.0246 -1.3786,4-1|H -2.6984 -0.9521 0.0163,2-1|H 3.6732 0.0936 0.3569,5-1|H 2.6293 1.5129 0.1295,5-1|H 2.8952 0.3578 -1.218,5-1|H -2.4657 1.4196 -0.5473,1-1',
  'N-(2-methoxypropyl)nitrous amide|C4H10N2O2|23621379|3d|18|17|O 2.3057 0.0697 -0.357|O -3.3775 -0.0617 -0.0522|N -1.3352 -0.0298 0.324|N -2.3677 0.6488 -0.0895,1-2,2-1|C 1.1132 -0.4095 0.2641,0-1|C -0.0768 0.3838 -0.2815,2-1,4-1|C 1.0156 -1.9035 -0.0173,4-1|C 2.7226 1.3023 0.2093,0-1|H 1.1878 -0.2832 1.3525,4-1|H -0.113 0.2689 -1.3741,5-1|H 0.0709 1.4539 -0.0957,5-1|H 0.897 -2.0928 -1.0899,6-1|H 0.1839 -2.3717 0.5164,6-1|H 1.9396 -2.4074 0.2877,6-1|H -1.509 -1.0239 0.1927,2-1|H 3.7206 1.5263 -0.1793,7-1|H 2.7944 1.2401 1.2997,7-1|H 2.0672 2.125 -0.0859,7-1',
  'N-(2-methylprop-1-enyl)nitramide|C4H8N2O2|17904939|3d|16|15|O -2.0407 1.2427 -5.0E-4|O -2.8304 -0.818 3.0E-4|N -0.625 -0.4349 2.0E-4|N -1.9161 0.014 -4.0E-4,0-1,1-2,2-1|C 1.7848 0.0054 3.0E-4|C 2.8603 1.056 -1.0E-4,4-1|C 2.2816 -1.4125 -6.0E-4,4-1|C 0.4855 0.3473 8.0E-4,2-1,4-2|H 3.492 0.9516 0.8881,5-1|H 2.4528 2.0724 3.0E-4,5-1|H 3.491 0.9519 -0.8891,5-1|H 2.8962 -1.5941 -0.8887,6-1|H 1.4809 -2.156 -4.0E-4,6-1|H 2.8974 -1.5949 0.8865,6-1|H 0.2631 1.4112 0.0012,7-1|H -0.4323 -1.4321 3.0E-4,2-1',
  'N-(2-nitramidoethyl)nitramide|C2H6N4O4|10462|3d|16|15|O 3.9204 -0.7285 0.4593|O -3.9154 0.7302 0.4663|O 3.163 1.1336 -0.4649|O -3.1679 -1.1357 -0.4583|N 1.7811 -0.5522 0.0087|N -1.7812 0.5523 -0.0072|N 3.0325 -8.0E-4 0.0061,0-1,2-2,4-1|N -3.0325 8.0E-4 0.0064,1-1,3-2,5-1|C 0.6604 0.3818 0.0041,4-1|C -0.6605 -0.3815 -0.0205,5-1,8-1|H 0.7027 1.0191 0.8969,8-1|H 0.7032 1.0328 -0.879,8-1|H -0.6911 -1.0059 -0.9228,9-1|H -0.7161 -1.0446 0.8529,9-1|H 1.7283 -1.2522 0.7449,4-1|H -1.7217 1.2529 0.728,5-1',
  'N-(2-nitroethyl)hydroxylamine|C2H6N2O3|10441659|3d|13|12|O -2.6445 0.7132 -0.2406|O 2.1923 -0.9373 -0.1114|O 1.8428 1.1981 0.3039|N -2.1649 -0.6028 0.1361,0-1|N 1.4747 0.0778 -0.0903,1-1,2-2|C -0.7943 -0.4004 0.5902,3-1|C 0.094 -0.0485 -0.5879,4-1,5-1|H -0.7551 0.3751 1.3659,5-1|H -0.4476 -1.3291 1.0594,5-1|H 0.0915 -0.828 -1.3577,6-1|H -0.1721 0.9059 -1.0546,6-1|H -2.7647 -0.8029 0.9355,3-1|H -3.0035 0.5068 -1.1202,0-1',
  'N-(2-nitrosovinyl)hydroxylamine|C2H4N2O2|11190|3d|10|9|O 2.9251 -0.2599 0.0116|O -2.8111 0.1817 0.0081|N 1.7449 0.4531 -0.0068,0-1|N -1.7559 -0.4592 -0.0043,1-2|C 0.5644 -0.2191 -0.0101,2-1|C -0.6675 0.3034 0.0015,3-1,4-2|H 0.7063 -1.2969 -0.0269,4-1|H 1.7863 1.4633 0.0415,2-1|H -0.7795 1.3856 0.0166,5-1|H 3.4337 0.1801 -0.6906,0-1',
  'N-(3,3-dichloropropyl)nitramide|C3H6Cl2N2O2|13077722|3d|15|14|Cl 2.8671 -1.5004 -0.3376|Cl 2.8666 0.9248 1.2806|O -3.4298 0.5679 -0.0987|O -2.29 -1.124 0.7577|N -1.2927 0.3822 -0.5509|N -2.4034 -0.0908 0.0902,2-1,3-2,4-1|C 1.1353 0.5788 -0.8282|C -0.0036 0.0093 0.0247,4-1,6-1|C 2.5505 0.2522 -0.3378,0-1,1-1,6-1|H 1.0305 1.671 -0.8843,6-1|H 1.0299 0.2113 -1.8581,6-1|H 0.0644 0.3919 1.0493,7-1|H 0.0904 -1.0818 0.0616,7-1|H 3.2814 0.704 -1.0148,8-1|H -1.3983 1.382 -0.7053,4-1',
  'N-(3-aminopropyl)formamide|C4H10N2O|16642494|3d|17|16|O -2.5194 -0.8251 0.5101|N -1.0429 0.5607 -0.6615|N 3.0615 -0.7356 -0.085|C 0.9437 0.1767 0.7474|C -0.2676 1.0537 0.4437,1-1,3-1|C 1.9155 0.0978 -0.4311,2-1,3-1|C -2.0908 -0.3282 -0.5236,0-2,1-1|H 1.4605 0.5832 1.6257,3-1|H 0.6046 -0.833 1.013,3-1|H 0.05 2.0714 0.1928,4-1|H -0.9093 1.1102 1.33,4-1|H 1.4242 -0.3263 -1.3131,5-1|H 2.2688 1.1004 -0.6945,5-1|H -0.8036 0.8821 -1.595,1-1|H 3.6755 -0.8187 -0.8942,2-1|H 2.746 -1.6801 0.1324,2-1|H -2.5315 -0.5618 -1.5068,6-1',
  'N-(3-aminopropyl)hydroxylamine|C3H10N2O|5311095|3d|16|15|O -2.3033 0.9167 0.2664|N -2.0054 -0.3507 -0.3727,0-1|N 2.8425 0.5084 -0.1516|C 0.4312 0.0817 -0.2611|C -0.7395 -0.7874 0.2034,1-1,3-1|C 1.7746 -0.3687 0.3157,2-1,3-1|H 0.2553 1.1264 0.0268,3-1|H 0.4808 0.0614 -1.3582,3-1|H -0.7995 -0.7917 1.2987,4-1|H -0.5606 -1.8231 -0.1077,4-1|H 1.9892 -1.3993 0.0128,5-1|H 1.7411 -0.3411 1.4099,5-1|H -2.7636 -0.929 -0.0127,1-1|H 2.8997 0.4679 -1.1685,2-1|H 3.7368 0.1673 0.1985,2-1|H -2.4959 1.452 -0.5219,0-1',
  'N-(3-chloropropyl)hydroxylamine|C3H8ClNO|18423989|3d|14|13|Cl -3.0569 -0.5538 -0.1601|O 2.3 -0.9461 0.2979|N 2.0337 0.2938 -0.406,1-1|C -0.3857 -0.0667 -0.244|C 0.7968 0.8082 0.1696,2-1,3-1|C -1.6878 0.4646 0.3426,0-1,3-1|H -0.4578 -0.0945 -1.339,3-1|H -0.2357 -1.0995 0.0947,3-1|H 0.8744 0.8661 1.2621,4-1|H 0.6415 1.8292 -0.1969,4-1|H -1.8891 1.4837 -0.0010,5-1|H -1.6575 0.4644 1.4363,5-1|H 2.8195 0.8631 -0.0939,2-1|H 2.4584 -1.5309 -0.4624,1-1',
  'N-(3-cyanopropyl)nitramide|C4H7N3O2|23278502|3d|16|15|O -2.8615 -1.1442 -0.192|O -3.5988 0.8923 0.2594|N -1.45 0.5349 -0.2209|N -2.7261 0.0739 -0.0475,0-1,1-2,2-1|N 4.4653 0.4575 -0.1492|C 0.9845 0.2778 -0.0917|C -0.3741 -0.3882 0.1205,2-1,5-1|C 2.1276 -0.6667 0.2811,5-1|C 3.433 -0.0375 0.0402,4-3,7-1|H 1.0525 1.1917 0.5137,5-1|H 1.0859 0.587 -1.1406,5-1|H -0.4183 -1.2868 -0.5075,6-1|H -0.4637 -0.7013 1.1685,6-1|H 2.047 -0.9504 1.3368,7-1|H 2.0556 -1.5891 -0.3068,7-1|H -1.3656 1.4349 0.2467,2-1',
  'N-(3-hydroxy-1-methylol-propyl)nitramide|C4H10N2O4|20209242|3d|20|19|O 2.5839 1.7511 -0.2292|O 1.4565 -2.8109 -0.2129|O -2.3689 0.7599 -0.9528|O -2.4313 -0.8388 0.5753|N -0.8677 0.7506 0.6415|N -1.9682 0.1856 0.0633,2-1,3-2,4-1|C 0.3352 0.8214 -0.1887,4-1|C 0.7273 -0.5799 -0.6889,6-1|C 1.4404 1.5417 0.5895,0-1,6-1|C 1.0927 -1.5808 0.4029,1-1,7-1|H 0.1298 1.4317 -1.0792,6-1|H -0.0608 -1.0089 -1.3216,7-1|H 1.5867 -0.4855 -1.3668,7-1|H 1.0885 2.5268 0.918,8-1|H 1.7462 0.9831 1.4801,8-1|H 1.948 -1.2362 0.9905,9-1|H 0.2534 -1.7777 1.0749,9-1|H -0.6732 0.2179 1.4881,4-1|H 3.2423 2.2174 0.3136,0-1|H 1.6881 -3.4295 0.5008,1-1',
  'N-(3-hydroxypropyl)-N-methyl-nitrous amide|C4H10N2O2|125833|3d|18|17|O 3.1591 0.6282 0.3391|O -1.8193 1.648 0.148|N -0.9795 -0.2869 0.1352|N -1.6294 0.6409 -0.5446,1-2,2-1|C 1.2805 -0.3178 -0.8066|C -0.0383 -1.0693 -0.6569,2-1,4-1|C 1.9326 -0.0589 0.5449,0-1,4-1|C -1.9056 -1.1841 0.8409,2-1|H 1.9662 -0.9056 -1.4299,4-1|H 1.1412 0.6302 -1.3415,4-1|H 0.1898 -2.0257 -0.1663,5-1|H -0.4459 -1.3249 -1.6446,5-1|H 2.1455 -0.9998 1.0627,6-1|H 1.305 0.5659 1.1874,6-1|H -2.5892 -0.6217 1.4897,7-1|H -1.3546 -1.8652 1.5003,7-1|H -2.5075 -1.7856 0.1481,7-1|H 3.5558 0.7732 1.215,0-1',
  'N-(3-hydroxypropyl)formamide|C4H9NO2|13586013|3d|16|15|O 3.0052 0.7482 0.0854|O -2.5053 0.8321 -0.5042|N -1.0362 -0.5728 0.6538|C 0.9541 -0.1734 -0.7397|C -0.2572 -1.0516 -0.4553,2-1,3-1|C 1.9213 -0.1023 0.4358,0-1,3-1|C -2.0819 0.3199 0.5241,1-2,2-1|H 1.4843 -0.5534 -1.6216,3-1|H 0.6315 0.8427 -1.0003,3-1|H -0.8953 -1.0948 -1.3448,4-1|H 0.0581 -2.073 -0.217,4-1|H 1.4397 0.3125 1.3264,5-1|H 2.3183 -1.0942 0.674,5-1|H -0.8012 -0.9076 1.5837,2-1|H 3.6073 0.7718 0.8486,0-1|H -2.5262 0.5403 1.5087,6-1',
  'N-(3-ketobutyl)nitramide|C4H8N2O3|14916084|3d|17|16|O -2.4625 -1.2913 -0.228|O 3.4333 0.7003 -0.3204|O 2.5028 -1.2259 0.2447|N 1.2894 0.6432 0.1431|N 2.4814 -0.014 0.0063,1-1,2-2,3-1|C -1.1582 0.7127 0.137|C 0.0831 -0.1622 -0.0021,3-1,5-1|C -2.4448 -0.077 -0.033,0-2,5-1|C -3.7245 0.7141 0.0525,7-1|H -1.1809 1.1827 1.127,5-1|H -1.1503 1.502 -0.6239,5-1|H 0.0467 -0.9474 0.7639,6-1|H 0.0717 -0.6547 -0.9831,6-1|H 1.3011 1.4732 -0.4449,3-1|H -3.7958 1.1901 1.0336,8-1|H -4.5806 0.0467 -0.0795,8-1|H -3.7411 1.4702 -0.7363,8-1',
  'N-(3-ketopropyl)-N-methyl-nitrous amide|C4H8N2O2|98533|3d|16|15|O 3.1216 0.486 0.2367|O -2.5263 -1.1866 -0.0986|N -1.1158 0.3758 -0.2358|N -1.6209 -0.5962 0.5026,1-2,2-1|C 0.3193 0.5761 -0.0726,2-1|C 1.0792 -0.7328 -0.2527,4-1|C -1.8255 1.6438 -0.0146,2-1|C 2.5684 -0.5661 -0.0651,0-2,5-1|H 0.6805 1.3001 -0.8147,4-1|H 0.5489 0.9961 0.9172,4-1|H 0.7744 -1.4938 0.4746,5-1|H 0.9203 -1.1367 -1.2592,5-1|H -1.7128 2.0101 1.0137,6-1|H -2.8973 1.5415 -0.2266,6-1|H -1.4507 2.4165 -0.6961,6-1|H 3.1615 -1.4849 -0.2149,7-1',
  'N-(3-ketopropyl)carbamic acid amino ester|C4H8N2O3|17830288|3d|17|16|O -2.6162 -0.6374 0.0799|O 3.705 0.3195 -0.5385|O -1.3608 1.2819 -0.1687|N -0.4057 -0.8266 -0.29|N -3.7237 0.2907 0.2484,0-1|C 0.9541 -0.4213 -0.5253,3-1|C 1.7312 -0.2334 0.7686,5-1|C 3.1732 0.1676 0.5557,1-2,6-1|C -1.457 0.0589 -0.1301,0-1,2-2,3-1|H 1.4214 -1.1966 -1.1422,5-1|H 0.9555 0.5076 -1.1071,5-1|H 1.7296 -1.1619 1.3507,6-1|H 1.262 0.5415 1.3852,6-1|H -0.6069 -1.8202 -0.2295,3-1|H 3.7524 0.3211 1.4827,7-1|H -3.677 0.8421 -0.6073,4-1|H -3.4024 0.8745 1.0193,4-1',
  'N-(3-ketopropyl)formamide|C4H7NO2|18314545|3d|14|13|O 2.2046 0.9456 0.0656|O -2.5759 -0.3607 0.486|N -0.6845 0.6412 -0.4576|C -0.0133 -0.5399 -0.93,2-1|C 0.9283 -1.1231 0.1125,3-1|C 2.0376 -0.1806 0.5209,0-2,4-1|C -1.8967 0.6176 0.2025,1-2,2-1|H -0.7629 -1.2881 -1.21,3-1|H 0.539 -0.2566 -1.8324,3-1|H 1.3974 -2.0321 -0.2782,4-1|H 0.377 -1.3881 1.0215,4-1|H -0.2376 1.5401 -0.6134,2-1|H 2.7263 -0.5802 1.2854,5-1|H -2.2119 1.6401 0.4683,6-1',
  'N-(3-nitramidopropyl)nitramide|C3H8N4O4|3471450|3d|19|18|O 4.6146 0.6105 -0.4107|O -4.6203 0.5976 0.4238|O 3.709 -1.1911 0.4999|O -3.7021 -1.1926 -0.4965|N 2.46 0.5881 -3.0E-4|N -2.4683 0.5993 -0.0037|N 3.6687 -0.0511 0.026,0-1,2-2,4-1|N -3.6708 -0.0528 -0.0214,1-1,3-2,5-1|C 0.0088 0.5939 -0.0012|C 1.2757 -0.2635 -0.0161,4-1,8-1|C -1.2753 -0.2384 3.0E-4,5-1,8-1|H 0.0192 1.2423 0.8852,8-1|H 0.0072 1.256 -0.8775,8-1|H 1.2761 -0.8972 -0.9116,9-1|H 1.2557 -0.9186 0.8637,9-1|H -1.2777 -0.8877 0.885,10-1|H -1.2584 -0.8837 -0.8873,10-1|H 2.4706 1.2893 -0.7372,4-1|H -2.4799 1.2987 0.7349,5-1',
  'N-(3-nitropropyl)hydroxylamine|C3H8N2O3|10396830|3d|16|15|O -3.0001 1.0399 -0.2413|O 2.6257 -0.7326 -0.7239|O 2.3507 1.259 0.1771|N -2.8099 -0.3954 -0.3247,0-1|N 2.0269 0.0695 0.0137,1-1,2-2|C -0.3787 -0.1425 -0.1419|C -1.6499 -0.682 0.5109,3-1,5-1|C 0.8354 -0.4158 0.7301,4-1,5-1|H -0.4635 0.938 -0.3166,5-1|H -0.2482 -0.6078 -1.1283,5-1|H -1.5666 -1.7681 0.6302,6-1|H -1.7832 -0.2565 1.513,6-1|H 0.9749 -1.4849 0.9202,7-1|H 0.7832 0.1111 1.6883,7-1|H -3.6554 -0.7272 0.1377,3-1|H -3.0722 1.2471 -1.1884,0-1',
  'N-(4-aminobutyl)hydroxylamine|C4H12N2O|24883439|3d|19|18|O -2.8905 0.9233 0.3261|N -2.6251 -0.347 -0.3216,0-1|N 3.6009 0.0133 0.2182|C -0.2132 0.0945 -0.3276|C 1.1468 -0.3627 0.21,3-1|C -1.34 -0.79 0.2059,1-1,3-1|C 2.321 0.4686 -0.3111,2-1,4-1|H -0.3713 1.141 -0.04,3-1|H -0.2004 0.0598 -1.4243,3-1|H 1.132 -0.3183 1.3067,4-1|H 1.303 -1.415 -0.0608,4-1|H -1.3514 -0.7864 1.3027,5-1|H -1.1731 -1.8255 -0.1112,5-1|H 2.3496 0.4207 -1.4055,6-1|H 2.1792 1.5188 -0.0337,6-1|H -3.3718 -0.9202 0.0692,1-1|H 4.3537 0.5554 -0.2035,2-1|H 3.7586 -0.9561 -0.054,2-1|H -3.1122 1.4579 -0.4549,0-1',
  'N-(4-hydroxybutyl)nitrous amide|C4H10N2O2|157044|3d|18|17|O 4.2181 -0.2579 0.1171|O -3.9409 0.2689 0.3183|N -1.9271 0.3007 -0.183|N -3.0161 -0.4116 -0.1374,1-2,2-1|C 0.5199 0.4269 -0.1167|C 1.8121 -0.3735 0.0372,4-1|C -0.7057 -0.4803 -0.0253,2-1,4-1|C 3.0398 0.5268 -0.0102,0-1,5-1|H 0.4718 1.1952 0.6655,4-1|H 0.5265 0.9489 -1.082,4-1|H 1.8864 -1.1319 -0.7522,5-1|H 1.8047 -0.9265 0.9848,5-1|H -0.7035 -0.9944 0.9451,6-1|H -0.6417 -1.2474 -0.8084,6-1|H 3.0933 1.0629 -0.9629,7-1|H 3.0252 1.2645 0.7985,7-1|H -1.9765 1.0567 0.4976,2-1|H 4.1722 -0.7185 0.9723,0-1',
  'N-(4-ketobutyl)nitrous amide|C4H8N2O2|6455188|3d|16|15|O -3.3795 1.0321 0.0318|O 3.7734 0.536 -0.2711|N 1.7604 0.2974 0.1724|N 2.9375 -0.2586 0.1714,1-2,2-1|C -0.6792 0.0844 0.0569|C 0.6631 -0.6473 -0.0049,2-1,4-1|C -1.8649 -0.8645 -0.1016,4-1|C -3.2108 -0.1793 -0.0548,0-2,6-1|H -0.7688 0.6167 1.0129,4-1|H -0.7211 0.8495 -0.7294,4-1|H 0.7504 -1.1607 -0.9715,5-1|H 0.6874 -1.4121 0.7826,5-1|H -1.8022 -1.3935 -1.0589,6-1|H -1.8547 -1.613 0.6985,6-1|H 1.7257 1.0432 -0.5204,2-1|H -4.0784 -0.8588 -0.1187,7-1',
  'N-(4-nitramidobutyl)nitramide|C4H10N4O4|12425392|3d|22|21|O -5.2222 0.7023 0.4429|O 5.2271 -0.677 0.4337|O -4.4092 -1.1355 -0.4823|O 4.3897 1.1514 -0.4886|N -3.0754 0.5845 0.0063|N 3.0754 -0.5785 0.0174|N -4.3122 4.0E-4 -0.0067,0-1,2-2,4-1|N 4.3071 0.016 -0.0091,1-1,3-2,5-1|C -0.5974 0.4318 0.0278|C 0.6249 -0.492 0.0292,8-1|C -1.9308 -0.3185 0.0047,4-1,8-1|C 1.9231 0.315 0.0247,5-1,9-1|H -0.5599 1.0751 0.9165,8-1|H -0.545 1.0961 -0.8446,8-1|H 0.5887 -1.1403 0.9136,9-1|H 0.5888 -1.1444 -0.8522,9-1|H -1.9454 -0.9504 -0.8925,10-1|H -1.9772 -0.9805 0.8788,10-1|H 1.9529 0.962 0.9103,11-1|H 1.9268 0.9574 -0.8649,11-1|H -3.0451 1.2816 0.7464,4-1|H 3.0587 -1.275 0.7586,5-1',
  'N-(4-nitrobutyl)hydroxylamine|C4H10N2O3|11819122|3d|19|18|O -3.8336 0.9263 -0.1843|O 3.2489 -1.03 -0.0925|O 3.146 1.0874 0.5079|N -3.5463 -0.4836 -0.0015,0-1|N 2.6824 0.0759 -0.0471,1-1,2-2|C -1.1234 -0.111 -0.3566|C 0.2757 -0.1369 0.2749,5-1|C -2.2267 -0.5335 0.6161,3-1,5-1|C 1.377 0.2054 -0.717,4-1,6-1|H -1.3144 0.9023 -0.7313,5-1|H -1.1359 -0.7783 -1.228,5-1|H 0.3029 0.5636 1.1197,6-1|H 0.4548 -1.1348 0.6964,6-1|H -2.0392 -1.5623 0.9441,7-1|H -2.2026 0.0948 1.515,7-1|H 1.3786 -0.4749 -1.5751,8-1|H 1.2891 1.2329 -1.0848,8-1|H -4.256 -0.7356 0.6852,3-1|H -4.103 0.9148 -1.1183,0-1',
  'N-(N\'-formyliminohydrazino)formamide|C2H4N4O2|22590300|3d|12|11|O 2.9726 1.1458 0.0391|O -3.7005 0.4309 -0.0351|N 1.7872 -0.8648 -0.0089|N 0.6264 -0.2996 -0.4438,2-1|N -0.506 -0.4381 0.2594,3-1|N -1.4432 0.1076 -0.3528,4-2|C 2.8846 -0.0653 0.1981,0-2,2-1|C -2.621 -0.0166 0.3439,1-2,5-1|H 1.7872 -1.8671 0.145,2-1|H 0.5977 0.1687 -1.3414,3-1|H 3.7406 -0.6658 0.5472,6-1|H -2.5786 -0.5577 1.3077,7-1',
  'N-(N\'-ketohydrazino)nitrous amide|H2N4O2|20743116|3d|8|7|O 2.5959 -0.1606 0.3738|O -2.5959 0.1605 0.3739|N 0.6009 -0.3774 -0.1679|N -0.6009 0.3775 -0.1678,2-1|N 1.6538 0.3892 -0.206,0-2,2-1|N -1.6537 -0.3891 -0.2061,1-2,3-1|H 0.659 -0.9886 0.6463,2-1|H -0.6589 0.9885 0.6464,3-1',
  'N-(N\'-methylamidino)carbamic acid methyl ester|C4H9N3O2|23423864|3d|18|17|O 2.3145 -0.6139 0|O 1.084 1.324 -9.0E-4|N 0.0678 -0.78 -5.0E-4|N -1.6456 0.7774 1.0E-4|N -2.1196 -1.5701 2.0E-4|C -1.297 -0.4682 0,2-1,3-2,4-1|C 1.1486 0.0993 -0.0010,0-1,1-2,2-1|C -3.0724 1.0719 8.0E-4,3-1|C 3.5197 0.1596 0.0014,0-1|H 0.3017 -1.7691 -4.0E-4,2-1|H -3.1302 -1.49 7.0E-4,4-1|H -1.7362 -2.5092 2.0E-4,4-1|H -3.563 0.6791 0.8973,7-1|H -3.5638 0.6791 -0.8956,7-1|H -3.2111 2.1575 9.0E-4,7-1|H 4.3667 -0.5314 0.0021,8-1|H 3.5708 0.7791 0.9019,8-1|H 3.5726 0.7792 -0.8989,8-1',
  'N-(N\'-methylamidino)formamide|C3H7N3O|23390806|3d|14|13|O 2.9694 0.2464 0|N 0.7861 -0.5481 -1.0E-4|N -1.0768 0.8256 0|N -1.3085 -1.5586 1.0E-4|C -0.603 -0.3783 -1.0E-4,1-1,2-2,3-1|C -2.5263 0.9719 0,2-1|C 1.7591 0.4411 0,0-2,1-1|H 1.1237 -1.5066 -1.0E-4,1-1|H -2.9743 0.5308 0.8965,5-1|H -2.9744 0.5308 -0.8964,5-1|H -2.7758 2.0376 0,5-1|H -2.322 -1.5824 4.0E-4,3-1|H -0.8308 -2.4535 2.0E-4,3-1|H 1.3375 1.4581 0,6-1',
  'N-(N,N\'-dimethyl-N-nitro-amidino)formamide|C4H8N4O3|22450903|3d|19|18|O -1.4597 -0.6344 1.4965|O -3.0472 0.345 0.3342|O 3.306 -0.0502 0.3449|N -0.9272 0.3802 -0.4374|N 1.2569 1.0326 0.1766|N -1.8703 0.0128 0.5251,0-1,1-2,3-1|N 0.9309 -1.1739 -0.405|C 0.4022 -0.0039 -0.2406,3-1,4-1,6-2|C -1.3006 1.4142 -1.3977,3-1|C 0.0915 -2.2821 -0.8358,6-1|C 2.6177 0.9597 0.4392,2-2,4-1|H -2.2084 1.1372 -1.9445,8-1|H -0.5085 1.5537 -2.1417,8-1|H -1.4636 2.3716 -0.8915,8-1|H 0.8223 1.9432 0.3021,4-1|H -0.6921 -1.9773 -1.5371,9-1|H -0.363 -2.7791 0.0261,9-1|H 0.7144 -3.0184 -1.3535,9-1|H 3.0201 1.9369 0.7509,10-1',
  'N-(aminomethyl)-2-methoxy-acetamide|C4H10N2O2|20619138|3d|18|17|O 2.2976 0.3105 -0.1177|O -0.1491 1.4107 0.1224|N -1.1684 -0.6647 0.344|N -3.1271 -0.1114 -0.8398|C 1.2154 -0.5775 0.065,0-1|C -0.0866 0.1853 0.1765,1-2,2-1,4-1|C -2.5206 -0.1727 0.4756,2-1,3-1|C 3.5389 -0.3801 -0.2262,0-1|H 1.1455 -1.2613 -0.7889,4-1|H 1.3581 -1.1563 0.9851,4-1|H -2.5141 0.8186 0.9386,6-1|H -3.0678 -0.8654 1.1216,6-1|H -1.0216 -1.6698 0.3528,2-1|H -3.1395 -1.0443 -1.2494,3-1|H -4.1013 0.1746 -0.7521,3-1|H 4.3321 0.3593 -0.3652,7-1|H 3.5287 -1.0505 -1.0909,7-1|H 3.7426 -0.9455 0.6883,7-1',
  'N-(aminomethyl)-3-hydroperoxy-propionamide|C4H10N2O3|20644222|3d|19|18|O -2.286 0.5157 0.4569|O 0.1997 0.6955 -0.9548|O -3.6439 0.8316 0.0477,0-1|N 1.7243 -0.7099 0.0932|N 3.2758 0.9599 0.7075|C -0.6199 -1.208 0.3013|C -2.0299 -0.7782 -0.0736,0-1,5-1|C 0.4508 -0.2902 -0.267,1-2,3-1,5-1|C 2.9292 -0.0163 -0.3112,3-1,4-1|H -0.4345 -2.2256 -0.0601,5-1|H -0.5119 -1.2014 1.3927,5-1|H -2.7555 -1.4867 0.3409,6-1|H -2.145 -0.7501 -1.1633,6-1|H 1.8282 -1.5271 0.6875,3-1|H 2.7653 0.4802 -1.2721,8-1|H 3.724 -0.7598 -0.4208,8-1|H 3.4386 0.48 1.5914,4-1|H 4.1564 1.4093 0.4604,4-1|H -3.3928 1.3932 -0.7055,2-1',
  'N-(aminomethyl)-N-methyl-acetamide|C4H10N2O|22762255|3d|17|16|O 2.0433 0.4559 -0.3445|N -0.2158 0.433 0.2119|N -2.1684 -0.6464 -0.6466|C -1.4372 -0.2991 0.5644,1-1,2-1|C -0.3561 1.8776 0.0546,1-1|C 1.0283 -0.1628 -0.0138,0-2,1-1|C 1.1059 -1.6582 0.1741,5-1|H -1.1943 -1.2072 1.1214,3-1|H -2.0534 0.3321 1.2131,3-1|H -1.0888 2.0802 -0.7318,4-1|H 0.5912 2.3513 -0.2149,4-1|H -0.7059 2.3019 1.0004,4-1|H 0.3781 -2.1688 -0.4603,6-1|H 2.1037 -2.0073 -0.11,6-1|H 0.9419 -1.9128 1.2243,6-1|H -2.9933 -1.191 -0.3987,2-1|H -1.5927 -1.25 -1.231,2-1',
  'N-(aminomethyl)acetamide|C3H8N2O|20395942|3d|14|13|O -1.3288 -1.2559 -0.0050|N 0.2887 0.4133 0.0108|N 2.6421 0.3429 -0.0072|C 1.4373 -0.4634 0.0016,1-1,2-1|C -1.0083 -0.0702 0.0066,0-2,1-1|C -2.031 1.0334 -0.0068,4-1|H 1.3975 -1.0951 0.8943,3-1|H 1.3826 -1.1042 -0.8843,3-1|H 0.4535 1.4153 0.0149,1-1|H -2.0563 1.494 -0.9981,5-1|H -1.783 1.7919 0.7413,5-1|H -3.0177 0.6234 0.2257,5-1|H 3.4579 -0.266 -0.0541,2-1|H 2.6619 0.9112 -0.8528,2-1',
  'N-(aminomethyl)acrylamide|C4H8N2O|14028971|3d|15|14|O -0.7185 -1.4371 -0.0025|N 0.7259 0.3805 0.0043|N 3.076 0.5316 -0.0060|C 1.9524 -0.3845 0.0047,1-1,2-1|C -0.5181 -0.2269 6.0E-4,0-2,1-1|C -1.6217 0.7695 0.0011,4-1|C -2.896 0.367 -0.0023,5-2|H 1.9691 -1.0109 0.902,3-1|H 1.9616 -1.0337 -0.8766,3-1|H 0.8031 1.3931 0.0094,1-1|H 3.0455 1.0934 -0.8556,2-1|H 3.9456 0.0019 -0.0461,2-1|H -1.382 1.8272 0.0042,5-1|H -3.6961 1.0998 -0.0019,6-1|H -3.1781 -0.68 -0.0054,6-1',
  'N-(aminomethyl)carbamic acid ethyl ester|C4H10N2O2|20674166|3d|18|17|O -1.1066 -0.4327 -0.0020|O -0.0652 1.6162 0.0029|N 1.1388 -0.3635 -0.0047|N 3.4461 -0.8312 0.0067|C -2.3808 0.2206 0.0023,0-1|C 2.4567 0.2285 -0.0047,2-1,3-1|C -3.4725 -0.8281 8.0E-4,4-1|C -0.0164 0.3903 -0.0012,0-1,1-2,2-1|H -2.4679 0.8444 0.8988,4-1|H -2.471 0.8502 -0.8899,4-1|H 2.5581 0.8564 -0.8956,5-1|H 2.5525 0.8611 0.883,5-1|H 1.061 -1.3756 -0.0075,2-1|H -3.3873 -1.4718 -0.8809,6-1|H -3.3843 -1.4774 0.8781,6-1|H -4.4621 -0.3625 0.0039,6-1|H 4.3797 -0.4247 -0.0342,3-1|H 3.3448 -1.3969 -0.8348,3-1',
  'N-(aminomethyl)carbamic acid methyl ester|C3H8N2O2|20613984|3d|15|14|O -1.4989 -0.7909 -0.0014|O -0.785 1.3937 0.0026|N 0.7092 -0.3773 -0.0045|N 3.0609 -0.4846 0.0066|C 1.9204 0.4103 -0.0050,2-1,3-1|C -0.5482 0.19 -0.0011,0-1,1-2,2-1|C -2.8584 -0.3413 0.0029,0-1|H 1.924 1.0462 -0.896,4-1|H 1.9179 1.0505 0.8826,4-1|H 0.788 -1.3893 -0.0070,2-1|H 3.9209 0.0606 -0.0345,3-1|H 3.0476 -1.0594 -0.8348,3-1|H -3.5071 -1.2213 0.0021,6-1|H -3.0649 0.2482 -0.8955,6-1|H -3.0608 0.2435 0.9052,6-1',
  'N-(aminomethyl)formamide|C2H6N2O|21455176|3d|11|10|O 1.9641 0.5718 0.0054|N -0.0419 -0.6229 -0.0062|N -2.3073 0.0185 0.0109|C -0.9422 0.5066 -0.0122,1-1,2-1|C 1.3273 -0.4741 0.0021,0-2,1-1|H -0.7537 1.0937 -0.9163,3-1|H -0.729 1.1307 0.8615,3-1|H -0.438 -1.5577 -0.0127,1-1|H -2.4612 -0.5132 0.8665,2-1|H -2.9499 0.8086 0.0472,2-1|H 1.8254 -1.4575 0.0045,4-1',
  'N-(aminomethyl)hydroxylamine|CH6N2O|10329241|3d|10|9|O -1.7887 0.1827 -0.0737|N -0.5395 -0.5457 0.0652,0-1|N 1.8258 -0.1133 -0.0763|C 0.5023 0.4763 0.0848,1-1,2-1|H 0.3477 1.1958 -0.7273,3-1|H 0.4632 1.0228 1.0331,3-1|H -0.5102 -1.0414 -0.8247,1-1|H 2.0032 -0.7533 0.6966,2-1|H 2.5323 0.6181 -0.0084,2-1|H -2.2958 -0.2325 0.6443,0-1',
  'N-(aminomethyl)nitramide|CH5N3O2|24188485|3d|11|10|O -1.1632 1.2109 -0.0679|O -1.9338 -0.8517 0.1486|N 0.2325 -0.4769 -0.231|N 2.5964 -0.2513 -0.0344|N -1.0442 -0.0173 -0.0463,0-1,1-2,2-1|C 1.3122 0.3863 0.231,2-1,3-1|H 1.228 0.5763 1.3069,5-1|H 1.3067 1.3506 -0.2891,5-1|H 0.2936 -1.4161 0.1556,2-1|H 2.625 -1.1543 0.4372,3-1|H 2.6692 -0.4514 -1.0311,3-1',
  'N-(aminomethylene)-N\'-methyl-formamidine|C3H7N3|20520632|3d|13|12|N 1.6824 -0.4709 -0.0019|N -0.6049 -0.3944 0.0019|N -2.9548 -0.0413 5.0E-4|C 2.9195 0.3033 0.0015,0-1|C 0.6095 0.2399 -8.0E-4,0-2,1-1|C -1.6517 0.3634 -0.0011,1-2,2-1|H 3.2119 0.5476 1.0274,3-1|H 2.8425 1.2281 -0.5814,3-1|H 3.7184 -0.2972 -0.4443,3-1|H 0.645 1.3449 0.0048,4-1|H -1.5782 1.4652 -0.0058,5-1|H -3.7187 0.6263 -0.0028,2-1|H -3.1991 -1.0256 0.0041,2-1',
  'N-(aminomethylene)acetamide|C3H6N2O|12299817|3d|12|11|O 1.1874 1.2925 -2.0E-4|N -0.2787 -0.5245 0|N -2.6276 -0.173 -2.0E-4|C 2.0858 -0.9138 -1.0E-4|C 0.9578 0.0845 3.0E-4,0-2,1-1,3-1|C -1.3248 0.2343 3.0E-4,1-2,2-1|H 2.0282 -1.535 -0.8979,3-1|H 3.0447 -0.3878 0.0038,3-1|H 2.0243 -1.5405 0.8936,3-1|H -1.2563 1.3359 9.0E-4,5-1|H -2.8698 -1.1579 -0.0014,2-1|H -3.3927 0.493 -6.0E-4,2-1',
  'N-(aminomethylene)formamide|C2H4N2O|21948326|3d|9|8|O -2.2909 -0.1728 -5.0E-4|N 2.3701 -0.1497 -2.0E-4|N 0.0033 -0.3578 5.0E-4|C 1.0943 0.3349 -2.0E-4,1-1,2-2|C -1.1769 0.3453 4.0E-4,0-2,2-1|H 1.0898 1.4391 -9.0E-4,3-1|H 3.1738 0.4694 -0.0015,1-1|H 2.5531 -1.1472 0,1-1|H -1.1059 1.4477 0.0015,4-1',
  'N-(aminomethylene)formamidine|C2H5N3|12725648|3d|10|9|N -2.3664 -0.172 -2.0E-4|N 0.0043 -0.3389 4.0E-4|N 2.3006 -0.2143 -3.0E-4|C -1.0992 0.3339 0,0-1,1-2|C 1.1607 0.3914 1.0E-4,1-1,2-2|H -1.1124 1.4381 -5.0E-4,3-1|H -3.1804 0.4334 -0.0015,0-1|H -2.5325 -1.1726 -3.0E-4,0-1|H 1.1295 1.4946 2.0E-4,4-1|H 3.0554 0.4809 -4.0E-4,2-1',
  'N-(aminomethylene)propionamide|C4H8N2O|22385738|3d|15|14|O -0.6307 -1.3658 0.0045|N 0.7519 0.5097 0.0026|N 3.113 0.2546 -0.0071|C -1.6264 0.8262 0.0112|C -2.9753 0.1296 -0.0158,3-1|C -0.4607 -0.1486 0.0063,0-2,1-1,3-1|C 1.8281 -0.2059 -0.0017,1-2,2-1|H -1.5528 1.4454 0.912,3-1|H -1.535 1.4765 -0.8659,3-1|H -3.0793 -0.4915 -0.9117,4-1|H -3.7846 0.8662 -0.0144,4-1|H -3.1009 -0.5182 0.858,4-1|H 1.8051 -1.3093 -0.0021,6-1|H 3.9048 -0.3794 -0.0112,2-1|H 3.3145 1.2486 -0.0084,2-1',
  'N-(carbomethoxyamino)carbamic acid methyl ester|C4H8N2O4|265934|3d|18|17|O -2.7763 -0.7071 0.0915|O 2.7762 0.7072 0.0913|O -1.932 1.401 -0.2556|O 1.9321 -1.4011 -0.2557|N -0.5721 -0.377 0.3428|N 0.5721 0.3768 0.3426,4-1|C -1.7733 0.2187 0.0325,0-1,2-2,4-1|C 1.7732 -0.2188 0.0321,1-1,3-2,5-1|C -4.0901 -0.2238 -0.2109,0-1|C 4.0901 0.224 -0.2105,1-1|H -0.4907 -1.3583 0.5866,4-1|H 0.4907 1.3581 0.5864,5-1|H -4.1253 0.1611 -1.2345,8-1|H -4.3824 0.5505 0.5048,8-1|H -4.7877 -1.0613 -0.1266,8-1|H 4.3823 -0.5501 0.5054,9-1|H 4.7876 1.0615 -0.1261,9-1|H 4.1257 -0.1611 -1.234,9-1',
  'N-(chlorocarbonylamino)carbamic acid methyl ester|C3H5ClN2O3|20406861|3d|14|13|Cl -3.5003 0.6202 -0.1285|O 2.3427 -0.4447 0.4024|O 1.0958 1.045 -0.8238|O -1.7442 -1.2602 -0.7283|N 0.1752 -0.1796 0.9144|N -1.0726 0.3661 0.7614,4-1|C 1.1933 0.2194 0.0788,1-1,2-2,4-1|C 3.4913 -0.1268 -0.3913,1-1|C -1.9812 -0.2395 -0.0851,0-1,3-2,5-1|H 0.2967 -0.8642 1.6524,4-1|H -1.2808 1.2063 1.2895,5-1|H 4.3315 -0.7244 -0.0277,7-1|H 3.7425 0.9329 -0.2861,7-1|H 3.3084 -0.3795 -1.44,7-1',
  'N-(chloromethyl)-2-hydroxy-acetamide|C3H6ClNO2|10964488|3d|13|12|Cl 3.3121 0.546 -7.0E-4|O -2.9116 0.3214 0.0057|O -0.833 -1.3933 -0.0029|N 0.7187 0.3347 0.0014|C -0.5614 -0.1956 -0.0016,2-2,3-1|C -1.6182 0.8874 -0.0052,1-1,4-1|C 1.8934 -0.5006 0.0032,0-1,3-1|H -1.4963 1.5143 0.8836,5-1|H -1.5044 1.4992 -0.9055,5-1|H 0.8483 1.3419 0.0023,3-1|H 1.8944 -1.1313 -0.8902,6-1|H 1.8952 -1.1256 0.9006,6-1|H -3.5475 1.0569 0.0013,1-1',
  'N-(chloromethyl)-N-methyl-carbamoyl chloride|C3H5Cl2NO|12748060|3d|12|11|Cl 2.3223 -0.7113 0.7309|Cl -1.1366 -1.8694 -0.206|O -2.0258 0.5072 0.4348|N 0.1834 0.4916 -0.2456|C 1.3816 -0.2189 -0.6893,0-1,3-1|C 0.3257 1.9318 -0.0578,3-1|C -1.0505 -0.131 0.0329,1-1,2-2,3-1|H 1.1361 -1.1097 -1.27,4-1|H 1.9955 0.4406 -1.3103,4-1|H 1.1038 2.1195 0.6875,5-1|H -0.6049 2.3936 0.2809,5-1|H 0.6153 2.383 -1.0114,5-1',
  'N-(chloromethyl)-N-methyl-formamide|C3H6ClNO|11789147|3d|12|11|Cl 1.9214 1.0889 -0.4818|O -1.7508 1.0899 -0.0076|N -0.0673 -0.5349 0.1161|C 0.9253 0.3109 0.7606,0-1,2-1|C 0.2949 -1.9123 -0.183,2-1|C -1.3236 -0.0424 -0.2043,1-2,2-1|H 1.5605 -0.2854 1.4219,3-1|H 0.4337 1.0997 1.3368,3-1|H 0.5359 -2.4237 0.7533,4-1|H 1.1688 -1.9176 -0.8403,4-1|H -0.5268 -2.4385 -0.6761,4-1|H -1.9566 -0.8054 -0.6859,5-1',
  'N-(chloromethyl)acetamide|C3H6ClNO|13029859|3d|12|11|Cl 2.8667 -0.3733 0.0032|O -1.4252 1.2258 0.0027|N 0.2647 -0.3704 -0.0053|C -1.0522 0.0555 -0.0032,1-2,2-1|C 1.3689 0.5561 -6.0E-4,0-1,2-1|C -2.0229 -1.0937 0.0032,3-1|H 0.4743 -1.364 -0.0058,2-1|H 1.3171 1.1812 0.8952,4-1|H 1.3228 1.183 -0.8955,4-1|H -3.0401 -0.7181 -0.1382,5-1|H -1.789 -1.7889 -0.8081,5-1|H -1.9642 -1.6177 0.9612,5-1',
  'N-(chloromethyl)carbamic acid methyl ester|C3H6ClNO2|23454679|3d|13|12|Cl 3.2804 -0.5485 0.0037|O -1.5044 -0.8135 -0.0012|O -0.8648 1.394 0.0018|N 0.688 -0.325 -0.0026|C 1.8665 0.5043 -0.0028,0-1,3-1|C -0.5875 0.1988 -9.0E-4,1-1,2-2,3-1|C -2.8782 -0.41 0.0020,1-1|H 0.8029 -1.3335 -0.0050,3-1|H 1.8688 1.1354 0.8903,4-1|H 1.8724 1.1291 -0.9002,4-1|H -3.497 -1.3112 0.0014,6-1|H -3.104 0.1717 -0.8968,6-1|H -3.1007 0.1681 0.9039,6-1',
  'N-(chloromethyl)carbamoyl chloride|C2H3Cl2NO|19979653|3d|9|8|Cl 2.8674 -0.4691 0.0026|Cl -2.198 -1.1692 4.0E-4|O -1.3209 1.3239 0.0018|N 0.2686 -0.3442 -0.0022|C 1.4148 0.5296 -0.0026,0-1,3-1|C -1.032 0.129 0,1-1,2-2,3-1|H 1.3937 1.1599 0.8908,4-1|H 1.3966 1.1543 -0.9,4-1|H 0.4228 -1.3475 -0.0041,3-1',
  'N-(chloromethyl)hydroxylamine|CH4ClNO|18423975|3d|8|7|Cl -2.0173 0.1504 0.0121|O 1.8551 -0.1159 0.0146|N 0.5567 0.5307 -0.0139,1-1|C -0.3945 -0.5651 -0.0128,0-1,2-1|H -0.2922 -1.1854 0.8824,3-1|H -0.3044 -1.1904 -0.9063,3-1|H 0.5737 0.9743 -0.931,2-1|H 2.2637 0.3779 0.7455,1-1',
  'N-(chloromethyl)nitramide|CH3ClN2O2|13199246|3d|9|8|Cl 2.8129 0.2921 0.0378|O -1.9001 0.9391 -0.1104|O -1.3039 -1.1841 0.0688|N 0.22 0.4413 0.1696|N -1.0773 0.0295 0.0244,1-1,2-2,3-1|C 1.2485 -0.5179 -0.1902,0-1,3-1|H 1.1805 -0.823 -1.239,5-1|H 1.2422 -1.4005 0.4564,5-1|H 0.3311 1.3398 -0.2939,3-1',
  'N-(cyanocarbamoyl)acetamide|C4H5N3O2|251500|3d|14|13|O -2.4476 -1.1538 9.0E-4|O 0.3627 -1.4025 -0.0028|N -0.8761 0.5756 0.0036|N 1.4308 0.6558 0.0020|N 3.8632 0.0276 -0.0019|C -2.1627 0.0406 0.0036,0-2,2-1|C -3.2186 1.1133 -0.0057,5-1|C 0.3086 -0.1734 4.0E-4,1-2,2-1,3-1|C 2.7397 0.3169 -1.0E-4,3-1,4-3|H -0.7815 1.5877 0.0035,2-1|H -3.1629 1.6766 -0.9413,6-1|H -4.2088 0.657 0.078,6-1|H -3.0704 1.7918 0.8391,6-1|H 1.2643 1.6584 0.0050,3-1',
  'N-(cyanomethyl)-2-hydroxy-acetamide|C4H6N2O2|43558816|3d|14|13|O -3.1699 -0.4805 -0.3325|O -0.8884 -0.7954 1.0614|N 0.1761 0.91 -0.1077|N 3.0694 -0.8306 -0.6279|C -0.8896 0.078 0.1982,1-2,2-1|C -2.0944 0.3691 -0.6709,0-1,4-1|C 1.4468 0.8409 0.5759,2-1|C 2.3499 -0.0915 -0.0965,3-3,6-1|H 0.0751 1.5916 -0.8546,2-1|H -2.4026 1.4091 -0.525,5-1|H -1.8292 0.2075 -1.7204,5-1|H 1.2822 0.5351 1.6142,6-1|H 1.8685 1.8507 0.5803,6-1|H -3.9116 -0.2532 -0.9188,0-1',
  'N-(cyanomethyl)-N-(dimethylamino)nitrous amide|C4H8N4O|24973797|3d|17|16|O -0.8062 2.3568 0.3865|N -0.7383 -1.0541 -0.0574|N -0.2913 0.3258 0.1227,1-1|N -1.2328 1.2442 0.0558,0-2,2-1|N 3.043 -0.5452 0.2926|C -1.7184 -1.2298 -1.1309,1-1|C -1.2274 -1.5832 1.2146,1-1|C 0.8835 0.5483 -0.7276,2-1|C 2.0879 -0.0628 -0.1563,4-3,7-1|H -1.3525 -0.8269 -2.0819,5-1|H -2.6873 -0.7681 -0.907,5-1|H -1.8941 -2.2987 -1.2986,5-1|H -0.4592 -1.4973 1.9921,6-1|H -1.4577 -2.6503 1.1194,6-1|H -2.1308 -1.0701 1.5647,6-1|H 1.1083 1.6194 -0.8303,7-1|H 0.7246 0.1899 -1.7532,7-1',
  'N-(cyanomethyl)-N-methyl-formamide|C4H6N2O|13809010|3d|13|12|O 1.5581 1.6315 0.0144|N 0.6738 -0.5355 -0.0946|N -2.5469 0.4444 0.5204|C -0.4669 -0.2124 -0.9346,1-1|C 0.829 -1.9195 0.3204,1-1|C 1.5784 0.4383 0.2958,0-2,1-1|C -1.6255 0.1532 -0.1217,2-3,3-1|H -0.6878 -1.0659 -1.5842,3-1|H -0.1992 0.6313 -1.5807,3-1|H 0.9507 -2.544 -0.5693,4-1|H -0.0639 -2.2311 0.8698,4-1|H 1.7047 -2.042 0.9635,4-1|H 2.3817 0.0258 0.9279,5-1',
  'N-(cyanomethyl)-N-methyl-nitramide|C3H5N3O2|519801|3d|13|12|O -2.2248 -0.7952 0.3324|O -0.3062 -1.5399 -0.4498|N -0.4783 0.6122 0.1779|N -1.0435 -0.652 -0.0048,0-1,1-2,2-1|N 2.8065 -0.4068 0.4413|C 0.7517 0.8768 -0.5737,2-1|C -1.4027 1.7454 0.082,2-1|C 1.8974 0.1595 -0.0054,4-3,5-1|H 1.0031 1.9448 -0.5285,5-1|H 0.6264 0.6422 -1.6385,5-1|H -2.2405 1.6424 0.7814,6-1|H -1.806 1.8499 -0.9316,6-1|H -0.9049 2.6833 0.3545,6-1',
  'N-(cyanomethyl)-N-methyl-nitrous amide|C3H5N3O|19376|3d|12|11|O -1.4557 1.615 0.2161|N -0.7024 -0.353 0.2059|N -0.9002 0.7546 -0.4773,0-2,1-1|N 2.6406 0.5021 0.1056|C 0.5406 -1.0564 -0.1403,1-1|C -1.8345 -1.2776 0.0923,1-1|C 1.7115 -0.1848 -0.0024,3-3,4-1|H 0.4995 -1.4485 -1.1657,4-1|H 0.6736 -1.9166 0.528,4-1|H -1.9812 -1.6335 -0.9353,5-1|H -2.7676 -0.8066 0.4266,5-1|H -1.685 -2.1507 0.7384,5-1',
  'N-(cyanomethyl)acetamide|C4H6N2O|354969|3d|13|12|O 1.3313 1.2601 -0.4867|N 0.3397 -0.8197 -0.1544|N -2.7214 0.4163 0.7264|C -0.8901 -0.5691 -0.8707,1-1|C 1.3463 0.1219 -0.0254,0-2,1-1|C 2.5039 -0.3895 0.7895,4-1|C -1.9098 -0.02 0.0212,2-3,3-1|H 0.4502 -1.7261 0.2914,1-1|H -1.2201 -1.5228 -1.2936,3-1|H -0.691 0.121 -1.6971,3-1|H 3.3556 0.2885 0.6852,5-1|H 2.213 -0.443 1.8421,5-1|H 2.8037 -1.3827 0.443,5-1',
  'N-(cyanomethyl)carbamic acid methyl ester|C4H6N2O2|10975450|3d|14|13|O 1.9733 0.3296 0.6237|O 0.9172 -0.77 -1.094|N -0.1453 0.8866 0.1344|N -3.0573 -0.84 0.5946|C -1.4209 0.8635 -0.5437,2-1|C 0.9136 0.0684 -0.1986,0-1,1-2,2-1|C 3.1511 -0.4512 0.3915,0-1|C -2.3317 -0.0869 0.0921,3-3,4-1|H -1.264 0.6002 -1.5948,4-1|H -1.8298 1.8776 -0.5021,4-1|H -0.024 1.533 0.9083,2-1|H 3.5309 -0.2717 -0.6188,6-1|H 2.9365 -1.5135 0.5418,6-1|H 3.9119 -0.1412 1.1128,6-1',
  'N-(cyanomethyl)formamide|C3H4N2O|354967|3d|10|9|O 1.9107 -0.9667 -0.3571|N 0.665 0.8699 0.3795|N -2.378 -0.6794 0.2738|C -0.4058 0.8179 -0.5887,1-1|C 1.7122 -0.0241 0.3986,0-2,1-1|C -1.5041 -0.0174 -0.1062,2-3,3-1|H -0.0153 0.4287 -1.5345,3-1|H -0.7451 1.8449 -0.7546,3-1|H 0.6342 1.5954 1.09,1-1|H 2.4042 0.2092 1.2247,4-1',
  'N-(cyanomethyl)formimidic acid methyl ester|C4H6N2O|13010228|3d|13|12|O -2.2204 -0.5561 0.0023|N 0.0367 -0.2075 0.0074|N 3.3747 -0.4863 -0.0044|C 1.0911 0.8011 0.0016,1-1|C -1.1521 0.2691 4.0E-4,0-1,1-2|C -3.4928 0.0981 -0.0061,0-1|C 2.3627 0.0815 -0.0012,2-3,3-1|H 1.0233 1.4381 0.8908,3-1|H 1.0177 1.4349 -0.8896,3-1|H -1.4084 1.3403 -0.0085,4-1|H -4.271 -0.6697 -0.0024,5-1|H -3.6005 0.7044 -0.9107,5-1|H -3.6054 0.7179 0.8888,5-1',
  'N-(cyanomethyl)nitrous amide|C2H3N3O|19915657|3d|9|8|O 2.6306 0.511 -0.1781|N 0.6181 0.1828 0.2121|N 1.8018 -0.3534 0.1248,0-2,1-1|N -2.8087 0.4555 0.01|C -0.4682 -0.7297 -0.1215,1-1|C -1.7736 -0.0662 -0.0474,3-3,4-1|H -0.4693 -1.5847 0.5669,4-1|H -0.3361 -1.1284 -1.1359,4-1|H 0.5854 1.0218 -0.3654,1-1',
  'N-(diaminomethylene)-2-hydroxy-propionamide|C4H9N3O2|21389502|3d|18|17|O -2.8594 0.4795 -0.1045|O -0.4365 1.5703 -0.0614|N 0.6268 -0.4267 -0.5626|N 2.8979 -0.8768 -0.3085|N 2.0562 0.9 0.8486|C -1.7779 -0.4151 -0.3052,0-1|C -1.8213 -1.4649 0.7923,5-1|C -0.467 0.3594 -0.2708,1-2,2-1,5-1|C 1.7812 -0.1257 -0.0279,2-2,3-1,4-1|H -1.8872 -0.8697 -1.2957,5-1|H -1.6985 -1.0035 1.7789,6-1|H -2.7892 -1.9775 0.7992,6-1|H -1.0334 -2.2142 0.668,6-1|H -3.682 -0.0129 -0.2674,0-1|H 2.85 -1.6719 -0.9364,3-1|H 3.8002 -0.6585 0.0996,3-1|H 1.3377 1.5418 1.1648,4-1|H 2.9933 1.0455 1.2085,4-1',
  'N-(diaminomethylene)-2-keto-acetamide|C3H5N3O2|22180906|3d|13|12|O -0.8639 -1.7124 -0.319|O -2.0968 1.397 0.3176|N 0.2632 0.3016 -0.6435|N 2.5715 0.879 -0.2673|N 1.5635 -0.7407 0.9817|C 1.4098 0.18 -0.028,2-2,3-1,4-1|C -0.7985 -0.4876 -0.2668,0-2,2-1|C -2.0489 0.1831 0.2252,1-2,6-1|H 2.6148 1.5911 -0.9881,3-1|H 3.4144 0.7062 0.2695,3-1|H 0.813 -1.3478 1.2909,4-1|H 2.4516 -0.8414 1.4618,4-1|H -2.8772 -0.4958 0.4833,7-1',
  'N-(diaminomethylene)acetamide|C3H7N3O|38263|3d|14|13|O -1.3241 -1.2098 -0.3404|N 8.0E-4 0.6979 -0.2052|N 2.3255 0.7932 -0.1192|N 1.352 -1.2052 0.3897|C 1.1439 0.102 0.0112,1-2,2-1,3-1|C -1.1694 -0.0175 -0.0852,0-2,1-1|C -2.3287 0.8395 0.349,5-1|H -2.0711 1.3746 1.2671,6-1|H -2.575 1.5521 -0.4423,6-1|H -3.1998 0.2086 0.5469,6-1|H 2.3333 1.7709 -0.3888,2-1|H 3.2213 0.3479 0.0469,2-1|H 2.2883 -1.5678 0.5332,3-1|H 0.5819 -1.8485 0.5362,3-1',
  'N-(diaminomethylene)acrylamide|C4H7N3O|22620540|3d|15|14|O 0.8212 -1.3235 0.4096|N -0.4125 0.6518 0.2595|N -2.7172 0.8954 0.0464|N -1.8449 -1.1507 -0.4523|C -1.5757 0.1328 -0.034,1-2,2-1,3-1|C 0.7233 -0.1207 0.1934,0-2,1-1|C 1.8943 0.7265 -0.1516,5-1|C 3.1116 0.1884 -0.2712,6-2|H 1.7445 1.7895 -0.3078,6-1|H -2.679 1.8663 0.3372,2-1|H -3.6284 0.5115 -0.179,2-1|H -1.1094 -1.8388 -0.5704,3-1|H -2.7923 -1.449 -0.6574,3-1|H 3.9595 0.816 -0.5249,7-1|H 3.2993 -0.8694 -0.1243,7-1',
  'N-(diaminomethylene)carbamic acid ethyl ester|C4H9N3O2|13462912|3d|18|17|O -1.4013 0.465 -0.0144|O -0.2094 -1.4632 -0.3641|N 0.8083 0.6264 -0.2985|N 3.0757 1.0776 -0.0258|N 2.3618 -1.0129 0.54|C -2.6084 -0.3029 0.0485,0-1|C -3.7752 0.6312 0.2888,5-1|C -0.2522 -0.2449 -0.2285,0-1,1-2,2-1|C 2.0008 0.2238 0.054,2-2,3-1,4-1|H -2.7507 -0.8371 -0.8975,5-1|H -2.5382 -1.0262 0.8685,5-1|H -4.7159 0.0762 0.3426,6-1|H -3.6383 1.1864 1.2226,6-1|H -3.8472 1.3724 -0.514,6-1|H 2.9659 2.028 -0.3622,3-1|H 4.0076 0.7835 0.2453,3-1|H 3.3237 -1.2201 0.7862,4-1|H 1.6839 -1.7561 0.6671,4-1',
  'N-(diaminomethylene)carbamic acid methyl ester|C3H7N3O2|14208476|3d|15|14|O -1.7916 0.7541 0.1643|O -0.8566 -1.2644 -0.3946|N 0.4065 0.6805 -0.226|N 2.7216 0.8417 -0.0431|N 1.7881 -1.191 0.4006|C 1.5567 0.1148 0.0299,2-2,3-1,4-1|C -0.7467 -0.0646 -0.165,0-1,1-2,2-1|C -3.078 0.1289 0.234,0-1|H -3.0796 -0.6487 1.0037,7-1|H -3.3488 -0.2893 -0.7401,7-1|H -3.8124 0.8922 0.5048,7-1|H 2.7116 1.8228 -0.3,3-1|H 3.6228 0.4204 0.1541,3-1|H 2.7282 -1.5279 0.5778,4-1|H 1.0323 -1.8583 0.5075,4-1',
  'N-(diaminomethylene)formamide|C2H5N3O|78224|3d|11|10|O -2.5028 0.0957 -0.1901|N 2.0391 0.8112 -0.0657|N 1.2067 -1.3113 -0.0433|N -0.2716 0.5881 0.0964|C 0.9079 0.0324 0.0070,1-1,2-1,3-2|C -1.3793 -0.2161 0.1956,0-2,3-1|H 1.98 1.8235 -0.0458,1-1|H 2.9629 0.3993 -0.138,1-1|H 2.1683 -1.6275 -0.1113,2-1|H 0.4937 -2.0312 -0.0368,2-1|H -1.2499 -1.1885 0.6998,5-1',
  'N-(diaminomethylene)propionamide|C4H9N3O|20041659|3d|17|16|O -0.8111 1.2339 0.4502|N 0.4594 -0.6956 0.2485|N 2.7741 -0.8108 0.0215|N 1.7858 1.1931 -0.4378|C -1.9038 -0.8233 -0.169|C -3.1904 -0.0233 -0.2673,4-1|C -0.7065 0.0369 0.1943,0-2,1-1,4-1|C 1.5924 -0.1108 -0.0403,1-2,2-1,3-1|H -2.0132 -1.6012 0.5944,4-1|H -1.7009 -1.3065 -1.1311,4-1|H -3.1085 0.7611 -1.0271,5-1|H -3.4286 0.4577 0.6871,5-1|H -4.0254 -0.6764 -0.5384,5-1|H 2.7908 -1.7872 0.2953,2-1|H 3.6616 -0.3736 -0.2013,2-1|H 1.0131 1.8414 -0.5419,3-1|H 2.7141 1.5475 -0.6416,3-1',
  'N-(dichloromethylene)carbamic acid methyl ester|C3H3Cl2NO2|14255765|3d|11|10|Cl 3.0258 -0.4638 -0.5075|Cl 1.2978 1.6596 0.5221|O -1.4488 0.0794 -0.8373|O -1.245 -0.5637 1.3598|N 0.4894 -0.8069 -0.1459|C -2.8003 0.4808 -0.5883,2-1|C -0.7743 -0.4328 0.2354,2-1,3-2,4-1|C 1.4553 0.0473 -0.0383,0-1,1-1,4-2|H -3.397 -0.3777 -0.266,5-1|H -3.2173 0.8676 -1.5219,5-1|H -2.8264 1.2752 0.1636,5-1',
  'N-(dicyanomethyl)formamide|C4H3N3O|18337058|3d|11|10|O -2.6102 0.3849 -0.6197|N -0.6592 0.6574 0.641|N 0.4295 -2.5208 0.1304|N 2.6115 1.2795 -0.0571|C 0.2861 0.0724 -0.2761,1-1|C -2.0097 0.7561 0.3805,0-2,1-1|C 0.3668 -1.3755 -0.047,2-3,4-1|C 1.5852 0.746 -0.1519,3-3,4-1|H -0.092 0.2361 -1.2929,4-1|H -0.3249 0.9792 1.5457,1-1|H -2.5328 1.2308 1.227,5-1',
  'N-(diethylamino)-N-hydroxy-nitrous amide|C4H11N3O2|366264|3d|20|19|O -1.0611 0.4074 -1.4752|O -2.8103 0.3213 0.4027|N 0.5704 -0.0048 0.2859|N -0.8127 -0.0888 -0.1285,0-1,2-1|N -1.6319 0.3995 0.77,1-2,3-1|C 1.1955 1.2528 -0.1328,2-1|C 1.2907 -1.1539 -0.261,2-1|C 2.6301 1.311 0.3558,5-1|C 0.6294 -2.4445 0.183,6-1|H 1.1888 1.3877 -1.2217,5-1|H 0.6527 2.0994 0.3058,5-1|H 1.346 -1.1248 -1.3569,6-1|H 2.3156 -1.1944 0.1218,6-1|H 2.7123 1.0445 1.4153,7-1|H 3.2997 0.6702 -0.2262,7-1|H 3.0098 2.3336 0.2491,7-1|H 0.5076 -2.4823 1.2714,8-1|H -0.3483 -2.6033 -0.2838,8-1|H 1.2569 -3.2961 -0.1033,8-1|H -1.3 -0.4279 -1.9117,0-1',
  'N-(diethylamino)hydroxylamine|C4H12N2O|18317170|3d|19|18|O -1.3864 1.964 -0.2596|N 0.0177 0.0254 -0.1991|N -1.148 0.6666 0.3508,0-1,1-1|C 0.0394 -1.3589 0.2761,1-1|C 1.2028 0.7389 0.2817,1-1|C -1.1869 -2.1007 -0.2204,3-1|C 2.4615 0.0647 -0.2295,4-1|H 0.8975 -1.9034 -0.1312,3-1|H 0.0939 -1.423 1.3709,3-1|H 1.1966 1.7674 -0.1007,4-1|H 1.2432 0.799 1.3776,4-1|H -2.1134 -1.7377 0.2364,5-1|H -1.2859 -2.0288 -1.3093,5-1|H -1.1028 -3.1638 0.0309,5-1|H 2.6951 -0.8582 0.3104,6-1|H 2.4041 -0.1521 -1.3018,6-1|H 3.3174 0.7332 -0.0811,6-1|H -1.0084 0.9213 1.328,2-1|H -2.2904 1.8204 -0.5864,0-1',
  'N-(diformamidomethyl)formamide|C4H7N3O3|78505|3d|17|16|O 0.3462 2.5798 0.9956|O 2.0613 -1.5895 0.9957|O -2.4073 -0.9898 0.996|N 0.7726 1.1457 -0.7986|N 0.606 -1.242 -0.7985|N -1.3788 0.0959 -0.7988|C -1.0E-4 0 -0.348,3-1,4-1,5-1|C 0.8668 2.3179 -0.0811,0-2,3-1|C 1.5743 -1.9095 -0.081,1-2,4-1|C -2.441 -0.4086 -0.0811,2-2,5-1|H -2.0E-4 1.0E-4 0.7486,6-1|H 1.2404 1.0807 -1.6973,3-1|H 0.3159 -1.6147 -1.6971,4-1|H -1.5564 0.5331 -1.6977,5-1|H 1.4982 3.0484 -0.613,7-1|H 1.8914 -2.8216 -0.613,8-1|H -3.3893 -0.2275 -0.6132,9-1',
  'N-(diformylamino)-N-formyl-formamide|C4H4N2O4|11217319|3d|14|13|O -1.8418 -1.6636 0.5134|O 1.3799 1.6545 1.2199|O 1.8541 -1.6503 -0.5129|O -1.3922 1.6438 -1.2206|N -0.184 -0.0094 0.6757|N 0.1841 -0.0084 -0.6756,4-1|C -1.1817 -0.8529 1.1539,0-2,4-1|C 0.489 0.8677 1.5201,1-2,4-1|C 1.188 -0.8447 -1.1534,2-2,5-1|C -0.4954 0.8634 -1.5204,3-2,5-1|H -1.3476 -0.728 2.2367,6-1|H 0.1333 0.7969 2.5614,7-1|H 1.3528 -0.719 -2.2364,8-1|H -0.1392 0.7948 -2.5616,9-1',
  'N-(dihydroxyamino)carbamic acid ethyl ester|C3H8N2O4|3633172|3d|17|16|O -1.4312 0.4331 0.0083|O -0.2944 -1.562 -0.0306|O 2.8143 0.2918 1.1768|O 2.8201 0.356 -1.1593|N 0.8115 0.477 0.0079|N 2.0665 -0.0915 -0.0047,2-1,3-1,4-1|C -2.6721 -0.2816 -0.0055,0-1|C -3.8138 0.7123 0.0139,6-1|C -0.301 -0.3351 -0.0067,0-1,1-2,4-1|H -2.7301 -0.8944 -0.9119,6-1|H -2.73 -0.9291 0.8765,6-1|H -4.7794 0.1991 0.0038,7-1|H -3.7588 1.3451 0.9059,7-1|H -3.7588 1.3793 -0.8527,7-1|H 0.737 1.4884 0.0272,4-1|H 2.9648 -0.5879 1.5615,2-1|H 2.9727 -0.5013 -1.591,3-1',
  'N-(dihydroxymethyl)carbamic acid methyl ester|C3H7NO4|20663708|3d|15|14|O -1.8322 0.6722 -0.3596|O 2.1111 -0.9447 -0.8251|O 2.591 0.9669 0.4407|O -0.9664 -1.1678 0.7102|N 0.3977 0.4904 -0.1635|C 1.6692 -0.086 0.2145,1-1,2-1,4-1|C -0.815 -0.1032 0.1196,0-1,3-2,4-1|C -3.1555 0.1722 -0.1368,0-1|H 1.5371 -0.6657 1.1351,5-1|H 0.4012 1.3632 -0.6815,4-1|H -3.8645 0.8844 -0.5672,7-1|H -3.3517 0.0859 0.9361,7-1|H -3.2834 -0.7944 -0.6333,7-1|H 2.6905 -1.6115 -0.4189,1-1|H 3.255 0.6365 1.0692,2-1',
  'N-(dihydroxymethyl)formamide|C2H5NO3|20475649|3d|11|10|O -1.9357 -0.7973 -0.315|O -1.1337 1.3247 0.2722|O 2.0878 0.3272 -0.5493|N 0.2204 -0.5546 0.5443|C -0.8047 0.0561 -0.2745,0-1,1-1,3-1|C 1.5659 -0.356 0.3224,2-2,3-1|H -0.4111 0.1913 -1.2885,4-1|H -0.0707 -1.1303 1.3282,3-1|H 2.1664 -0.9093 1.0631,5-1|H -2.401 -0.6176 -1.1495,0-1|H -1.4579 1.8765 -0.4596,1-1',
  'N-(dimethylamino)-N-hydroxy-nitrous amide|C2H7N3O2|22084375|3d|14|13|O -0.4597 -0.9974 1.0788|O -2.3858 0.2264 -0.0984|N 1.0012 0.3141 -0.3632|N -0.3064 0.1843 0.2411,0-1,2-1|N -1.2742 0.3399 -0.6284,1-2,3-1|C 1.5138 -0.9702 -0.8484,2-1|C 1.9112 0.9029 0.6185,2-1|H 0.8245 -1.4256 -1.5687,5-1|H 1.6982 -1.6898 -0.0421,5-1|H 2.4597 -0.816 -1.3802,5-1|H 1.5445 1.882 0.9486,6-1|H 2.8969 1.0727 0.171,6-1|H 2.0424 0.269 1.5037,6-1|H -0.5484 -0.5679 1.9466,0-1',
  'N-(dimethylamino)-N-methyl-formamide|C4H10N2O|15179723|3d|17|16|O -2.5372 -0.2733 -0.1362|N 1.0056 -0.3418 -0.2969|N -0.2521 0.2026 0.0161,1-1|C 1.5447 -1.1828 0.7661,1-1|C 1.9598 0.6729 -0.7316,1-1|C -0.3611 1.4659 0.7288,2-1|C -1.3596 -0.5436 -0.3463,0-2,2-1|H 2.4706 -1.6697 0.441,3-1|H 0.8417 -1.9829 1.0241,3-1|H 1.7574 -0.6097 1.6755,3-1|H 2.2646 1.346 0.0776,4-1|H 1.5471 1.2729 -1.5508,4-1|H 2.8641 0.1947 -1.125,4-1|H 0.3122 1.467 1.5907,5-1|H -1.385 1.615 1.084,5-1|H -0.11 2.2867 0.051,5-1|H -1.0839 -1.4712 -0.8773,6-1',
  'N-(dimethylamino)-N-methyl-nitrous amide|C3H9N3O|27828|3d|16|15|O 2.0641 -0.9291 0.0691|N -1.0859 0.1739 -0.1905|N 0.3675 0.2695 -0.3115,1-1|N 1.0604 -0.4139 0.5757,0-2,2-1|C -1.577 0.2452 1.1871,1-1|C -1.5588 -1.0294 -0.8727,1-1|C 0.7296 1.6838 -0.4572,2-1|H -2.6714 0.3081 1.1864,4-1|H -1.2186 1.1484 1.6935,4-1|H -1.2975 -0.6275 1.7889,4-1|H -1.2309 -1.0369 -1.9187,5-1|H -2.6543 -1.0523 -0.8884,5-1|H -1.2061 -1.9507 -0.3944,5-1|H 1.7936 1.7883 -0.7027,6-1|H 0.5356 2.2625 0.4541,6-1|H 0.1745 2.1449 -1.2831,6-1',
  'N-(dimethylamino)carbamic acid methyl ester|C4H10N2O2|9989251|3d|18|17|O 1.8341 0.3386 0.6615|O 0.9312 -0.6207 -1.2199|N -1.5907 -0.0797 -0.1673|N -0.3999 0.2451 0.4726,2-1|C -2.3708 1.1315 -0.4138,2-1|C -2.3505 -1.0277 0.6453,2-1|C 0.7987 -0.0659 -0.1333,0-1,1-2,3-1|C 3.148 0.0787 0.155,0-1|H -1.8075 1.8283 -1.0451,4-1|H -2.6376 1.6505 0.5144,4-1|H -3.2937 0.8918 -0.9535,4-1|H -3.2733 -1.3211 0.1326,5-1|H -2.6156 -0.6156 1.6262,5-1|H -1.7724 -1.9452 0.8051,5-1|H -0.436 0.7056 1.3768,3-1|H 3.3 0.6062 -0.7914,7-1|H 3.2983 -0.9976 0.0273,7-1|H 3.8728 0.4502 0.8842,7-1',
  'N-(dimethylamino)carbamoyl chloride|C3H7ClN2O|22481940|3d|14|13|Cl 2.5816 -0.9023 -0.1406|O 1.2931 1.3756 0.2163|N -1.1876 0.1725 0.0319|N 0.0116 -0.5229 -0.0778,2-1|C -1.9635 -0.3472 1.1563,2-1|C -1.9437 0.0607 -1.2137,2-1|C 1.2085 0.1637 0.0276,0-1,1-2,3-1|H -1.403 -0.2377 2.0919,4-1|H -2.2175 -1.4066 1.0322,4-1|H -2.8934 0.2196 1.2769,4-1|H -1.369 0.4756 -2.0497,5-1|H -2.8735 0.6371 -1.1528,5-1|H -2.1961 -0.9786 -1.4553,5-1|H -0.0133 -1.5256 -0.2353,3-1',
  'N-(dimethylamino)formamide|C3H8N2O|304376|3d|14|13|O 2.0479 0.0143 -0.6982|N -0.73 0.0021 -0.2323|N 0.2302 -0.0248 0.7732,1-1|C -1.5714 -1.1903 -0.1505,1-1|C -1.5385 1.2143 -0.1177,1-1|C 1.5618 -0.0156 0.4256,0-2,2-1|H -2.1087 -1.2556 0.803,3-1|H -0.9647 -2.0962 -0.2634,3-1|H -2.3064 -1.1992 -0.963,3-1|H -2.0737 1.2684 0.8378,4-1|H -2.2731 1.2651 -0.929,4-1|H -0.9074 2.1061 -0.2066,4-1|H -0.073 -0.0492 1.7421,2-1|H 2.1954 -0.0391 1.3277,5-1',
  'N-(dimethylamino)nitrous amide|C2H7N3O|21515628|3d|13|12|O 2.356 0.079 -0.2633|N -0.9006 0.0053 0.319|N 0.3367 -0.4119 -0.2776,1-1|N 1.3716 -0.118 0.4567,0-2,2-1|C -1.9414 -0.9237 -0.1221,1-1|C -1.2224 1.3695 -0.1126,1-1|H -1.7153 -1.944 0.2104,4-1|H -2.0608 -0.9367 -1.2125,4-1|H -2.9057 -0.656 0.3246,4-1|H -0.4583 2.0802 0.2233,5-1|H -2.1673 1.6948 0.3375,5-1|H -1.3167 1.4556 -1.2021,5-1|H 0.4521 -0.0661 -1.2287,2-1',
  'N-(dimethylaminomethylene)formamide|C4H8N2O|12412266|3d|15|14|O 3.1795 0.1592 -0.0532|N -1.5075 -0.021 0.0765|N 0.8816 0.2744 -0.0051|C -1.844 1.3923 -0.0234,1-1|C -2.6022 -0.9672 -0.0874,1-1|C -0.1905 -0.4466 0.0768,1-1,2-2|C 2.0832 -0.391 0.0158,0-2,2-1|H -2.8597 1.5891 0.3352,3-1|H -1.7754 1.7219 -1.0649,3-1|H -1.1632 2.0005 0.5816,3-1|H -2.3752 -1.9216 0.3995,4-1|H -2.7805 -1.1535 -1.1511,4-1|H -3.5271 -0.5876 0.3593,4-1|H -0.1268 -1.5482 0.1403,5-1|H 2.0483 -1.4916 0.102,6-1',
  'N-(dimethylcarbamoyl)formamide|C4H8N2O2|21483017|3d|16|15|O -0.2461 1.7084 0.0072|O 3.2033 -0.4705 -0.01|N -1.4762 -0.2644 6.0E-4|N 0.888 -0.3037 0.0068|C -1.487 -1.7251 0.0072,2-1|C -2.782 0.3815 -0.0192,2-1|C -0.2772 0.4742 0.0125,0-2,2-1,3-1|C 2.1771 0.1996 -0.0049,1-2,3-1|H -0.9667 -2.088 0.8985,4-1|H -0.9852 -2.0937 -0.8924,4-1|H -2.5146 -2.1006 0.0199,4-1|H -3.3185 0.0652 -0.9183,5-1|H -2.6839 1.4699 -0.0261,5-1|H -3.3392 0.0785 0.8719,5-1|H 0.8169 -1.3146 0.01,3-1|H 2.2051 1.3008 -0.0086,7-1',
  'N-(dimethylhydrazono)-2-keto-acetamide|C4H7N3O2|22119420|3d|16|15|O -1.4282 -1.7611 0.1263|O -2.6628 1.4046 -0.0936|N 2.0262 0.1488 -0.1101|N 0.8408 -0.5326 -0.0278,2-1|N -0.1689 0.197 -0.0599,3-2|C 3.2229 -0.6671 -0.0758,2-1|C 2.1387 1.5609 0.2119,2-1|C -1.3284 -0.5407 0.0269,0-2,4-1|C -2.6403 0.1902 0.0022,1-2,7-1|H 3.5558 -0.7664 0.961,5-1|H 4.0032 -0.1897 -0.675,5-1|H 3.0125 -1.6563 -0.4931,5-1|H 3.0671 1.9546 -0.2124,6-1|H 2.1563 1.6745 1.2991,6-1|H 1.3066 2.1276 -0.214,6-1|H -3.536 -0.4468 0.0763,8-1',
  'N-(dimethylhydrazono)formamide|C3H7N3O|17949038|3d|14|13|O 3.0618 -0.1756 -0.0050|N -1.4205 -0.0031 -0.1044|N -0.1793 0.5599 0.0339,1-1|N 0.7624 -0.2469 -0.0878,2-2|C -2.5409 0.9056 0.031,1-1|C -1.6551 -1.4264 0.0668,1-1|C 1.9717 0.3865 0.0655,0-2,3-1|H -2.8611 0.9219 1.0763,4-1|H -3.3617 0.5649 -0.6062,4-1|H -2.2455 1.9118 -0.2811,4-1|H -2.6165 -1.6901 -0.3841,5-1|H -1.678 -1.6542 1.1359,5-1|H -0.878 -2.0144 -0.4285,5-1|H 1.9463 1.4741 0.2649,6-1',
  'N-(ethoxymethyl)-N-methyl-nitrous amide|C4H10N2O2|637799|3d|18|17|O 1.0646 0.0986 -0.1148|O -2.3463 -1.4067 -0.0174|N -1.3176 0.4124 0.2748|N -1.7902 -0.4615 -0.5893,1-2,2-1|C 0.0025 0.0731 0.846,0-1,2-1|C 2.309 -0.2694 0.4651,0-1|C 3.383 -0.2217 -0.6006,5-1|C -1.305 1.7751 -0.2638,2-1|H 0.2348 0.7822 1.6513,4-1|H -0.041 -0.9221 1.3093,4-1|H 2.5599 0.4257 1.2741,5-1|H 2.2413 -1.2832 0.8749,5-1|H 4.3566 -0.4999 -0.1876,6-1|H 3.1405 -0.9026 -1.4232,6-1|H 3.4555 0.7829 -1.0303,6-1|H -0.6347 1.8819 -1.1256,7-1|H -0.9927 2.4917 0.5048,7-1|H -2.3115 2.0796 -0.5775,7-1',
  'N-(ethoxymethyl)formamide|C4H9NO2|335946|3d|16|15|O -0.8761 0.1437 -0.2565|O 2.3183 -1.151 0.3206|N 1.338 0.8678 -0.3293|C -2.0931 0.0798 0.4745,0-1|C 0.1466 0.7941 0.4885,0-1,2-1|C -3.1381 -0.6203 -0.3679,3-1|C 2.3044 -0.114 -0.33,1-2,2-1|H -1.9364 -0.4757 1.4059,3-1|H -2.4329 1.0928 0.7174,3-1|H -0.1512 1.819 0.7316,4-1|H 0.363 0.2335 1.4041,4-1|H -4.0901 -0.6872 0.1659,5-1|H -3.2976 -0.0838 -1.3091,5-1|H -2.8082 -1.6311 -0.6299,5-1|H 1.4526 1.6688 -0.943,2-1|H 3.1189 0.1443 -1.0267,6-1',
  'N-(ethylamino)carbamic acid methyl ester|C4H10N2O2|541452|3d|18|17|O -2.0717 0.6993 -0.0345|O -1.0532 -1.359 -0.0023|N 1.3435 -0.0495 0.5355|N 0.1342 0.6011 0.3625,2-1|C 2.3152 0.4224 -0.4416,2-1|C 3.6573 -0.2436 -0.2071,4-1|C -0.9992 -0.1372 0.0993,0-1,1-2,3-1|C -3.3261 0.0664 -0.3118,0-1|H 1.9735 0.1895 -1.4571,4-1|H 2.4395 1.5099 -0.3707,4-1|H 1.6671 0.171 1.4769,2-1|H 4.0506 -0.0074 0.7875,5-1|H 3.5808 -1.3327 -0.2954,5-1|H 4.3857 0.1031 -0.9472,5-1|H 0.1041 1.6119 0.4486,3-1|H -3.5985 -0.608 0.5056,7-1|H -3.2749 -0.4755 -1.2609,7-1|H -4.0888 0.8454 -0.3931,7-1',
  'N-(ethylamino)formamide|C3H8N2O|20216581|3d|14|13|O -2.1234 -0.9586 -0.0367|N 0.4122 0.1318 0.5121|N -0.672 0.8718 0.0736,1-1|C 1.5237 0.2618 -0.4203,1-1|C 2.7262 -0.539 0.035,3-1|C -1.8666 0.2322 -0.1637,0-2,2-1|H 1.2224 -0.0941 -1.4131,3-1|H 1.8158 1.3143 -0.5217,3-1|H 3.0865 -0.1939 1.01,4-1|H 2.4844 -1.604 0.1173,4-1|H 3.5459 -0.4343 -0.6831,4-1|H 0.6811 0.5048 1.4219,1-1|H -0.5644 1.8742 -0.0459,2-1|H -2.6289 0.9533 -0.5023,5-1',
  'N-(ethylcarbamoyl)formamide|C4H8N2O2|22759544|3d|16|15|O -0.2251 1.4252 -0.2222|O 3.4652 -0.3516 0.2439|N -1.1086 -0.7232 -0.2939|N 1.1616 -0.4368 -0.0278|C -2.4954 -0.3551 -0.4647,2-1|C -3.1029 0.0345 0.843,4-1|C -0.0753 0.2048 -0.1848,0-2,2-1,3-1|C 2.3806 0.2021 0.1064,1-2,3-1|H -2.5541 0.4743 -1.1772,4-1|H -3.0144 -1.2176 -0.8938,4-1|H -0.88 -1.711 -0.2411,2-1|H -3.0377 -0.7822 1.5702,5-1|H -2.6005 0.9038 1.2805,5-1|H -4.16 0.2884 0.7154,5-1|H 1.167 -1.4524 -0.0109,3-1|H 2.2889 1.2997 0.078,7-1',
  'N-(ethylideneamino)-N-methyl-formamide|C4H8N2O|27932|3d|15|14|O -2.8039 -0.3676 0|N -0.5087 0.11 -1.0E-4|N 0.7276 -0.4788 0,1-1|C -0.7098 1.5485 0,1-1|C 1.7812 0.265 -1.0E-4,2-2|C 3.1402 -0.3674 1.0E-4,4-1|C -1.6266 -0.7096 0,0-2,1-1|H -1.7722 1.8082 1.0E-4,3-1|H -0.2549 1.9754 -0.8987,3-1|H -0.2548 1.9752 0.8988,3-1|H 1.7674 1.3673 -2.0E-4,4-1|H 3.0671 -1.4577 2.0E-4,5-1|H 3.6841 -0.0353 -0.8878,5-1|H 3.6839 -0.0352 0.8882,5-1|H -1.3465 -1.7771 -1.0E-4,6-1',
  'N-(ethylideneamino)carbamic acid methyl ester|C4H8N2O2|242391|3d|16|15|O 2.0504 -0.7449 -1.0E-4|O 1.1809 1.382 0|N -0.1792 -0.4927 1.0E-4|N -1.3214 0.2295 2.0E-4,2-1|C 1.0305 0.1642 0,0-1,1-2,2-1|C -2.3921 -0.4924 2.0E-4,3-2|C -3.7429 0.1522 -3.0E-4,5-1|C 3.3737 -0.1977 -1.0E-4,0-1|H -0.2401 -1.5058 0,2-1|H -2.3719 -1.5974 -1.0E-4,5-1|H -4.2896 -0.1739 -0.8889,6-1|H -3.6583 1.2416 3.0E-4,6-1|H -4.2906 -0.1748 0.8871,6-1|H 3.5348 0.4027 -0.9005,7-1|H 4.0846 -1.0283 -2.0E-4,7-1|H 3.535 0.4027 0.9002,7-1',
  'N-(formamidomethoxymethyl)formamide|C4H8N2O3|20403411|3d|17|16|O 0.0095 -0.7262 0.2349|O 2.5803 1.545 -0.2461|O -2.6098 1.5301 -0.2722|N 2.334 -0.712 0.296|N -2.3193 -0.7114 0.3191|C 1.1788 -0.9849 -0.5274,0-1,3-1|C -1.1703 -0.9991 -0.5117,0-1,4-1|C 2.9202 0.5325 0.3529,1-2,3-1|C -2.9232 0.5261 0.3544,2-2,4-1|H 1.2195 -2.0399 -0.8168,5-1|H 1.2017 -0.3469 -1.4174,5-1|H -1.2032 -0.3756 -1.4115,6-1|H -1.2121 -2.059 -0.7819,6-1|H 2.7113 -1.4618 0.8678,3-1|H -2.6799 -1.45 0.9158,4-1|H 3.7818 0.5259 1.0407,7-1|H -3.7743 0.5223 1.0552,8-1',
  'N-(formamidomethyl)acetamide|C4H8N2O2|20683577|3d|16|15|O -2.2646 -0.827 -0.8618|O 2.5973 0.8124 -0.9211|N -0.5743 0.0849 0.4473|N 1.7149 -0.5854 0.7307|C 0.4469 -0.8793 0.1025,2-1,3-1|C -1.8547 0.0215 -0.074,0-2,2-1|C -2.7285 1.1414 0.4217,5-1|C 2.663 0.2316 0.1548,1-2,3-1|H 0.1184 -1.868 0.4372,4-1|H 0.561 -0.8919 -0.9865,4-1|H -0.3292 0.8269 1.0957,2-1|H 1.9029 -0.9839 1.6457,3-1|H -2.3856 2.0887 -0.0036,6-1|H -3.7635 0.9643 0.1161,6-1|H -2.6894 1.1959 1.5134,6-1|H 3.5473 0.3188 0.8074,7-1',
  'N-(formamidomethyl)carbamic acid methyl ester|C4H8N2O3|20674173|3d|17|16|O -2.3041 0.3941 -0.3981|O -0.8348 -0.969 0.7241|O 2.136 -1.5044 0.1106|N -0.2557 1.1813 0.0754|N 2.0673 0.7766 -0.3959|C 1.0964 1.1939 0.5943,3-1,4-1|C -1.1049 0.1 0.1864,0-1,1-2,3-1|C 2.4883 -0.5272 -0.5375,2-2,4-1|C -3.2885 -0.6453 -0.3591,0-1|H 1.1607 0.5411 1.4706,5-1|H 1.3342 2.2209 0.8852,5-1|H -0.5904 2.0069 -0.4118,3-1|H 2.4377 1.4797 -1.0284,4-1|H 3.2244 -0.6095 -1.3542,7-1|H -4.1896 -0.2786 -0.8579,8-1|H -3.5366 -0.8928 0.6774,8-1|H -2.9266 -1.5294 -0.8927,8-1',
  'N-(formamidomethyl)formamide|C3H6N2O2|81339|3d|13|12|O -2.6709 0.6372 0.1234|O 2.6947 -0.6003 0.1495|N -0.8738 -0.8482 -0.0437|N 0.8548 0.8236 -0.0787|C 0.0028 -0.0419 -0.8676,2-1,3-1|C -2.1195 -0.4282 0.3677,0-2,2-1|C 2.112 0.4578 0.3493,1-2,3-1|H -0.5944 0.5926 -1.5293,4-1|H 0.6162 -0.7213 -1.4668,4-1|H -0.5414 -1.7584 0.2604,2-1|H 0.4953 1.7354 0.1875,3-1|H -2.6036 -1.2016 0.9866,5-1|H 2.5728 1.2703 0.935,6-1',
  'N-(formylcarbamoyl)formamide|C3H4N2O3|11332442|3d|12|11|O -1.0E-4 1.606 -1.0E-4|O 3.4665 -0.6292 -3.0E-4|O -3.4663 -0.6293 -2.0E-4|N 1.1547 -0.4201 3.0E-4|N -1.1547 -0.4201 3.0E-4|C 0 0.376 3.0E-4,0-2,3-1,4-1|C 2.452 0.0583 -2.0E-4,1-2,3-1|C -2.452 0.0584 -2.0E-4,2-2,4-1|H 1.0332 -1.4287 6.0E-4,3-1|H -1.0332 -1.4285 7.0E-4,4-1|H 2.4973 1.1592 -5.0E-4,6-1|H -2.4975 1.1592 -5.0E-4,7-1',
  'N-(hydroperoxymethyl)-N-methyl-nitrous amide|C2H6N2O3|53148|3d|13|12|O 1.782 0.2019 0.4295|O 2.9809 -0.4368 -0.0897,0-1|O -2.5663 -0.5945 0.3798|N -0.6119 0.1516 0.124|N -1.6114 -0.5255 -0.4034,2-2,3-1|C 0.6944 -0.392 -0.2875,0-1,3-1|C -0.6677 1.5954 -0.1527,3-1|H 0.7274 -1.4703 -0.0804,5-1|H 0.8602 -0.2473 -1.3642,5-1|H -1.6216 2.0213 0.1829,6-1|H -0.554 1.8158 -1.2213,6-1|H 0.1147 2.1309 0.3965,6-1|H 3.2241 0.2851 -0.6942,1-1',
  'N-(hydroperoxymethyl)-N-propyl-nitrous amide|C4H10N2O3|149523|3d|19|18|O 1.8468 0.8726 -0.4686|O 3.1179 1.3993 0.0022,0-1|O 0.4023 -2.4919 0.0407|N -0.0156 -0.4434 0.3253|N 0.1133 -1.4375 -0.5378,2-2,3-1|C -0.9658 0.5832 -0.086,3-1|C -2.3901 0.1557 0.2593,5-1|C -3.4038 1.2013 -0.1793,6-1|C 1.295 0.1608 0.6443,0-1,3-1|H -0.776 1.5201 0.4559,5-1|H -0.8764 0.823 -1.1549,5-1|H -2.6385 -0.7937 -0.2301,6-1|H -2.4842 -0.0035 1.3405,6-1|H -3.2182 2.1602 0.3151,7-1|H -3.3623 1.3585 -1.2619,7-1|H -4.4173 0.8777 0.0779,7-1|H 1.1781 0.8579 1.4842,8-1|H 2.0107 -0.6053 0.9731,8-1|H 3.668 0.706 -0.4009,1-1',
  'N-(hydroperoxymethyl)propionamide|C4H9NO3|22084433|3d|17|16|O 2.179 -0.0526 0.6163|O -0.855 1.261 -0.3403|O 3.5037 0.3773 0.1999,0-1|N 0.161 -0.8258 -0.2573|C -2.1958 -0.6814 0.1924|C -0.913 0.0474 -0.1619,1-2,3-1,4-1|C -3.379 0.2583 0.3372,4-1|C 1.4991 -0.3843 -0.5863,0-1,3-1|H -2.4043 -1.4174 -0.5923,4-1|H -2.0406 -1.2227 1.1326,4-1|H 0.0195 -1.814 -0.0693,3-1|H -3.1993 0.9981 1.1244,6-1|H -3.5673 0.8002 -0.5955,6-1|H -4.2824 -0.3029 0.5948,6-1|H 1.4509 0.49 -1.2435,7-1|H 2.0113 -1.2101 -1.0895,7-1|H 3.3212 1.3309 0.2563,2-1',
  'N-(hydroxyamino)formamide|CH4N2O2|20696227|3d|9|8|O 2.1199 -0.2225 -0.3443|O -1.8142 -0.6713 -0.0636|N 0.0478 0.7351 0.0886|N 0.9174 -0.2648 0.4643,0-1,2-1|C -1.2709 0.4235 -0.145,1-2,2-1|H 0.4066 1.6791 -0.0090,2-1|H 1.2936 -0.0146 1.3777,3-1|H -1.8342 1.3255 -0.4365,4-1|H 2.1313 -1.1416 -0.6603,0-1',
  'N-(hydroxyamino)oxyhydroxylamine|H4N2O3|22242437|3d|9|8|O -0.0012 0.7743 0.4791|O -1.6093 -0.8674 0.0515|O 1.614 -0.8634 0.0541|N -1.1931 0.4781 -0.2903,0-1,1-1|N 1.1896 0.4784 -0.2944,0-1,2-1|H -1.8915 1.0351 0.1997,3-1|H 1.8873 1.0417 0.1894,4-1|H -1.7273 -1.2295 -0.8428,1-1|H 1.73 -1.2303 -0.8385,2-1',
  'N-(iminomethylene)nitramide|CHN3O2|5252245|3d|7|6|O -1.3989 1.0805 0.2816|O -1.3879 -1.0976 0.2538|N -0.8994 -0.0011 -0.0687,0-1,1-2|N 0.2443 0.024 -0.7961,2-1|N 2.2147 -0.0118 0.4809|C 1.2272 0.0061 -0.1516,3-2,4-2|H 2.0159 -0.0243 1.4873,4-1',
  'N-(isocyanatomethyl)acetamide|C4H6N2O2|23531373|3d|14|13|O 2.239 1.3468 0.0101|O -3.6698 0.3938 -7.0E-4|N 0.8124 -0.488 -0.0187|N -1.5692 -0.66 0.0128|C -0.4298 0.2587 -0.0136,2-1,3-1|C 2.0492 0.1333 -0.0062,0-2,2-1|C 3.1858 -0.8527 0.0103,5-1|C -2.6175 -0.1318 0.0060,1-2,3-2|H -0.4389 0.8869 -0.9137,4-1|H -0.4196 0.9126 0.8679,4-1|H 0.7567 -1.5018 -0.0269,2-1|H 3.024 -1.6335 -0.7384,6-1|H 3.2583 -1.3079 1.0017,6-1|H 4.1227 -0.3377 -0.2196,6-1',
  'N-(isocyanatomethyl)formamide|C3H4N2O2|20642775|3d|11|10|O -2.8396 0.9183 0.0091|O 3.1726 0.6118 -0.0070|N -1.1922 -0.7354 -0.0115|N 1.1946 -0.6572 0.0169|C -0.0352 0.1367 -0.0114,2-1,3-1|C -2.4818 -0.2526 -0.0011,0-2,2-1|C 2.1815 -0.0216 0.0050,1-2,3-2|H -0.093 0.7588 -0.9138,4-1|H -0.113 0.7899 0.8672,4-1|H -1.0391 -1.739 -0.0233,2-1|H -3.2079 -1.0821 -0.0045,5-1',
  'N-(isopropylamino)-N-(methoxyamino)hydroxylamine|C4H13N3O2|495401|3d|22|21|O 0.2226 -1.1719 1.1235|O 2.615 -0.3261 -0.251|N -0.844 0.7045 0.1407|N 0.264 -0.1932 0.0493,0-1,2-1|N 1.489 0.5344 0.0874,1-1,3-1|C -2.0791 -0.0668 0.0993,2-1|C -2.1759 -0.8406 -1.2124,5-1|C -3.2696 0.8714 0.2711,5-1|C 3.778 0.4884 -0.3079,1-1|H -2.1316 -0.7801 0.9321,5-1|H -3.1479 -1.3419 -1.2869,6-1|H -2.0855 -0.1752 -2.079,6-1|H -1.4125 -1.6207 -1.3003,6-1|H -3.2159 1.4062 1.2261,7-1|H -4.2105 0.3104 0.2589,7-1|H -3.3135 1.6161 -0.5318,7-1|H -0.7841 1.2124 1.0225,2-1|H 1.4814 1.1707 -0.7102,4-1|H 0.1878 -1.9867 0.5946,0-1|H 3.7017 1.2175 -1.1212,8-1|H 4.6381 -0.1577 -0.5051,8-1|H 3.9418 0.9989 0.6469,8-1',
  'N-(isopropylamino)formamide|C4H10N2O|12933280|3d|17|16|O -2.2812 -0.3471 0.8801|N 0.1917 0.7759 0.1233|N -0.866 0.5574 -0.7473,1-1|C 1.3677 0.051 -0.3073,1-1|C 1.0747 -1.4431 -0.2783,3-1|C 2.5421 0.404 0.5961,3-1|C -2.029 0.0019 -0.2666,0-2,2-1|H 1.6372 0.3396 -1.3319,3-1|H 1.9814 -2.0127 -0.5127,4-1|H 0.7309 -1.77 0.71,4-1|H 0.3203 -1.735 -1.0169,4-1|H 2.7601 1.4772 0.5598,5-1|H 3.4463 -0.1276 0.2804,5-1|H 2.3432 0.1345 1.6397,5-1|H 0.3769 1.7785 0.1152,1-1|H -0.7614 0.8297 -1.7197,2-1|H -2.7691 -0.1038 -1.0771,6-1',
  'N-(isopropylideneamino)formamide|C4H8N2O|3838852|3d|15|14|O 2.692 0.6957 4.0E-4|N -0.0685 0.3623 7.0E-4|N 0.7996 -0.6712 -6.0E-4,1-1|C -1.3365 0.0829 6.0E-4,1-2|C -2.3072 1.238 -8.0E-4,3-1|C -1.9269 -1.3065 2.0E-4,3-1|C 2.1474 -0.4012 -6.0E-4,0-2,2-1|H -2.9391 1.1796 0.8896,4-1|H -1.7751 2.1933 6.0E-4,4-1|H -2.9357 1.1803 -0.8936,4-1|H -3.0192 -1.2549 0.0026,5-1|H -1.6077 -1.8443 -0.8966,5-1|H -1.604 -1.8467 0.8943,5-1|H 0.4466 -1.621 -0.0018,2-1|H 2.7305 -1.3369 -0.0017,6-1',
  'N-(ketomethylene)carbamic acid chloro ester|C2ClNO3|17958729|3d|7|6|Cl -2.9679 0.1192 -2.0E-4|O -1.5214 -0.7268 -1.0E-4,0-1|O -0.4057 1.2852 1.0E-4|O 2.8215 0.2698 -2.0E-4|N 0.7097 -0.7612 2.0E-4|C -0.3989 0.057 2.0E-4,1-1,2-2,4-1|C 1.7629 -0.2433 0,3-2,4-2',
  'N-(ketomethylene)carbamic acid chloromethyl ester|C3H2ClNO3|20283229|3d|10|9|Cl -3.7121 -0.5232 0.0193|O -1.1034 -0.4068 -0.0135|O 0.2759 1.4255 0.0050|O 3.337 -0.0234 0.0097|N 1.1039 -0.7556 -0.0062|C -2.2393 0.4634 -0.0118,0-1,1-1|C 0.1197 0.2075 -0.0043,1-1,2-2,4-1|C 2.2184 -0.3874 0.0018,3-2,4-2|H -2.2343 1.0965 0.8805,5-1|H -2.2533 1.0708 -0.9215,5-1',
  'N-(ketomethylene)carbamic acid ethyl ester|C4H5NO3|300166|3d|13|12|O -1.1211 -0.4475 2.0E-4|O 0.2224 1.4115 1.0E-4|O 3.3113 0.0227 -4.0E-4|N 1.0929 -0.7531 2.0E-4|C -2.2754 0.4002 -1.0E-4,0-1|C -3.52 -0.4615 -2.0E-4,4-1|C 0.09 0.1907 3.0E-4,0-1,1-2,3-1|C 2.1999 -0.3631 0,2-2,3-2|H -2.2635 1.0331 0.8942,4-1|H -2.2632 1.0328 -0.8947,4-1|H -4.423 0.1554 -5.0E-4,5-1|H -3.537 -1.1137 -0.8796,5-1|H -3.5374 -1.1135 0.8793,5-1',
  'N-(ketomethylene)carbamic acid methyl ester|C3H3NO3|4156749|3d|10|9|O -1.5658 -0.6701 0|O -0.411 1.3116 1.0E-4|O 2.7991 0.2323 -3.0E-4|N 0.6675 -0.7571 1.0E-4|C -2.7977 0.0603 -3.0E-4,0-1|C -0.4231 0.0836 3.0E-4,0-1,1-2,3-1|C 1.731 -0.2606 0,2-2,3-2|H -2.8718 0.6776 0.9,4-1|H -3.6197 -0.6605 -4.0E-4,4-1|H -2.8714 0.6774 -0.9008,4-1',
  'N-(ketomethylene)carbamoyl chloride|C2ClNO2|119708|3d|6|5|Cl 2.3734 0.6307 -5.0E-4|O 0.7003 -1.4103 0|O -2.4018 -0.0878 -4.0E-4|N -0.2002 0.7345 5.0E-4|C 0.8271 -0.1883 5.0E-4,0-1,1-2,3-1|C -1.2988 0.3212 0,2-2,3-2',
  'N-(ketomethylene)nitramide|CN2O3|12807142|3d|6|5|O 1.3805 -1.1019 0.2487|O 1.4313 1.0753 0.267|O -2.2274 0.0016 0.4765|N 0.8936 3.0E-4 -0.0511,0-1,1-2|N -0.2446 0.0159 -0.7882,3-1|C -1.2334 0.0087 -0.153,2-2,4-2',
  'N-(methoxymethoxy)acetamide|C4H9NO3|19967253|3d|17|16|O 0.4277 0.0734 0.1784|O 2.7639 -0.25 0.382|O -1.9503 1.3522 0.2614|N -0.7755 -0.613 -0.0683,0-1|C 1.5055 -0.8548 0.0791,0-1,1-1|C -1.9111 0.1536 -0.0076,2-2,3-1|C -3.1646 -0.6336 -0.2794,5-1|C 3.1045 0.7721 -0.5454,1-1|H 1.5441 -1.2902 -0.9272,4-1|H 1.358 -1.6613 0.8061,4-1|H -0.7344 -1.6046 -0.2776,3-1|H -3.6159 -0.9266 0.6722,6-1|H -3.8671 -0.0113 -0.8408,6-1|H -2.9535 -1.5314 -0.8672,6-1|H 4.0971 1.1513 -0.2876,7-1|H 2.3933 1.6013 -0.488,7-1|H 3.1382 0.3728 -1.5637,7-1',
  'N-(methoxymethyl)-N-methyl-formamide|C4H9NO2|560292|3d|16|15|O 1.4964 -0.0457 0.4546|O -1.5375 -1.6785 -0.0022|N -0.7096 0.5105 -0.1084|C 0.6045 0.1652 -0.636,0-1,2-1|C -0.9964 1.9158 0.1317,2-1|C -1.6548 -0.4683 0.1557,1-2,2-1|C 2.7973 -0.3989 0.0046,0-1|H 0.5238 -0.7584 -1.2199,3-1|H 0.9615 0.9761 -1.2805,3-1|H -0.2541 2.3133 0.8295,4-1|H -1.9955 2.0486 0.5553,4-1|H -0.9356 2.4551 -0.8178,4-1|H -2.5927 -0.0422 0.5478,5-1|H 2.7652 -1.3331 -0.5645,6-1|H 3.4367 -0.5446 0.8793,6-1|H 3.2208 0.4022 -0.6088,6-1',
  'N-(methoxymethyl)-N-methyl-nitrous amide|C3H8N2O2|38358|3d|15|14|O 1.5043 -0.0129 -0.4215|O -1.9547 -1.3123 0.0849|N -0.7701 0.4163 0.3323|N -1.4211 -0.3648 -0.5043,1-2,2-1|C 0.591 -0.0413 0.6816,0-1,2-1|C -0.7392 1.8101 -0.1188,2-1|C 2.7899 -0.4951 -0.0542,0-1|H 0.9853 0.5941 1.4854,4-1|H 0.5452 -1.0622 1.0849,4-1|H -0.1934 1.9364 -1.0619,5-1|H -0.2708 2.4508 0.6374,5-1|H -1.7564 2.1962 -0.2617,5-1|H 2.7289 -1.5374 0.2731,6-1|H 3.2195 0.1249 0.7384,6-1|H 3.4408 -0.4421 -0.9309,6-1',
  'N-(methoxymethyl)acetamide|C4H9NO2|13050066|3d|16|15|O 1.7378 0.1249 0.5035|O -1.3103 -1.3625 -0.142|N -0.3738 0.7647 -0.2486|C 0.9535 0.3596 -0.6599,0-1,2-1|C -1.3957 -0.1428 -0.0248,1-2,2-1|C -2.6715 0.5308 0.4029,4-1|C 3.06 -0.2747 0.1689,0-1|H 1.3825 1.1768 -1.2484,3-1|H 0.8891 -0.5509 -1.2651,3-1|H -0.5423 1.7545 -0.0946,2-1|H -3.4846 -0.2 0.4258,5-1|H -2.5438 0.9566 1.4019,5-1|H -2.9329 1.3253 -0.302,5-1|H 3.0452 -1.2103 -0.3985,6-1|H 3.6159 -0.4372 1.0961,6-1|H 3.5624 0.5081 -0.4076,6-1',
  'N-(methoxymethyl)carbamic acid methyl ester|C4H9NO3|12599260|3d|17|16|O 2.1581 0.0552 -0.5534|O -2.0784 0.617 -0.2122|O -0.901 -1.2751 0.3474|N 0.1087 0.8102 0.2603|C 1.444 0.3921 0.6299,0-1,3-1|C -0.9517 -0.0653 0.1497,1-1,2-2,3-1|C 3.4846 -0.3623 -0.2606,0-1|C -3.2643 -0.1717 -0.3611,1-1|H 1.9264 1.233 1.1383,4-1|H 1.3859 -0.4734 1.2983,4-1|H -0.0512 1.7915 0.0543,3-1|H 3.4741 -1.2566 0.37,6-1|H 4.0387 0.4414 0.2339,6-1|H 3.9854 -0.6044 -1.2018,6-1|H -4.0814 0.4948 -0.65,7-1|H -3.5213 -0.6516 0.588,7-1|H -3.1255 -0.9189 -1.1483,7-1',
  'N-(methoxymethyl)carbamoyl chloride|C3H6ClNO2|20240754|3d|13|12|Cl 2.8683 0.5959 0.3951|O -1.7573 0.1688 0.5062|O 1.2256 -1.412 -0.1043|N 0.3628 0.7187 -0.2914|C -0.9787 0.3315 -0.6731,1-1,3-1|C -3.0927 -0.2093 0.2013,1-1|C 1.3722 -0.1936 -0.0338,0-1,2-2,3-1|H -1.3917 1.1337 -1.2928,4-1|H -0.9444 -0.6054 -1.2388,4-1|H 0.57 1.7076 -0.1913,3-1|H -3.6434 -0.3163 1.1396,5-1|H -3.1085 -1.1687 -0.3248,5-1|H -3.5801 0.5609 -0.4045,5-1',
  'N-(methoxymethyl)formamide|C3H7NO2|13050065|3d|13|12|O -1.3567 -0.0625 -0.4643|O 1.9458 -1.0274 0.149|N 0.7111 0.9426 -0.0828|C -0.516 0.4943 0.5392,0-1,2-1|C -2.6035 -0.4817 0.0737,0-1|C 1.8192 0.1347 -0.2148,1-2,2-1|H -0.9936 1.367 0.9957,3-1|H -0.2887 -0.2576 1.3023,3-1|H 0.7458 1.8867 -0.4552,2-1|H -3.1408 0.3693 0.5035,4-1|H -2.4522 -1.2547 0.8333,4-1|H -3.2051 -0.9013 -0.737,4-1|H 2.636 0.6766 -0.7194,5-1',
  'N-(methoxymethyl)hydroxylamine|C2H7NO2|10396796|3d|12|11|O 0.8807 -0.2972 0.3315|O -1.7684 -0.776 -0.1668|N -1.3531 0.5597 0.2212,1-1|C 0.0211 0.6791 -0.2588,0-1,2-1|C 2.2197 -0.1656 -0.1271,0-1|H 0.3891 1.6792 -0.0047,3-1|H 0.0448 0.5723 -1.3504,3-1|H -1.9699 1.1338 -0.3519,2-1|H 2.6216 0.8163 0.1404,4-1|H 2.2696 -0.3113 -1.2104,4-1|H 2.8267 -0.9352 0.3571,4-1|H -2.1236 -1.086 0.6834,1-1',
  'N-(methoxymethyl)nitrous amide|C2H6N2O2|23619352|3d|12|11|O 1.6787 0.4894 -0.066|O -2.7122 0.218 0.2663|N -0.6885 0.3186 -0.1982|N -1.7513 -0.4353 -0.1525,1-2,2-1|C 0.5631 -0.4028 0.0035,0-1,2-1|C 2.9102 -0.1878 0.1469,0-1|H 0.6861 -1.17 -0.7717,4-1|H 0.5665 -0.8896 0.9876,4-1|H -0.7772 1.0817 0.4701,2-1|H 3.7209 0.5425 0.0789,5-1|H 3.0642 -0.9534 -0.6196,5-1|H 2.9311 -0.6412 1.1426,5-1',
  'N-(methylamino)carbamic acid ethyl ester|C4H10N2O2|12373523|3d|18|17|O -1.1031 0.4278 0.1115|O 0.084 -1.5237 -0.1279|N 1.1255 0.4913 0.3622|N 2.3941 -0.0611 0.3945,2-1|C -2.3162 -0.286 -0.1524,0-1|C -3.4797 0.6808 -0.0955,4-1|C 0.0424 -0.3174 0.0942,0-1,1-2,2-1|C 3.2528 0.5882 -0.5865,3-1|H -2.2621 -0.742 -1.1472,4-1|H -2.4494 -1.0701 0.6012,4-1|H -4.4248 0.1675 -0.2931,5-1|H -3.5357 1.159 0.888,5-1|H -3.3516 1.4816 -0.8313,5-1|H 1.0171 1.4825 0.5516,2-1|H 2.7653 0.1046 1.3294,3-1|H 3.3459 1.6622 -0.3924,7-1|H 2.871 0.4428 -1.6027,7-1|H 4.2543 0.1492 -0.5431,7-1',
  'N-(methylamino)carbamic acid methyl ester|C3H8N2O2|316930|3d|15|14|O 1.5147 -0.7419 0.0298|O 0.6018 1.3631 -0.0726|N -1.8776 0.1993 0.4242|N -0.6971 -0.5172 0.3307,2-1|C -2.8332 -0.2697 -0.57,2-1|C 0.4818 0.1515 0.0815,0-1,1-2,3-1|C 2.8095 -0.185 -0.2237,0-1|H -2.2524 0.0315 1.3574,2-1|H -0.7222 -1.5232 0.4624,3-1|H -3.069 -1.3306 -0.4331,4-1|H -2.4519 -0.1188 -1.5855,4-1|H -3.7644 0.2978 -0.4781,4-1|H 3.0839 0.5129 0.5731,6-1|H 2.823 0.3136 -1.1975,6-1|H 3.5343 -1.0034 -0.2384,6-1',
  'N-(methylamino)formamide|C2H6N2O|12642802|3d|11|10|O -1.7688 0.7069 0.0137|N 0.9345 0.1533 -0.5383|N 0.0381 -0.7766 -0.0413,1-1|C 2.0587 0.3105 0.3744,1-1|C -1.2625 -0.3941 0.1916,0-2,2-1|H 1.2722 -0.2082 -1.4297,1-1|H 2.5954 -0.6334 0.5188,3-1|H 1.7264 0.6828 1.3492,3-1|H 2.7635 1.0403 -0.0361,3-1|H 0.3587 -1.7256 0.124,2-1|H -1.8497 -1.2422 0.5812,4-1',
  'N-(methylamino)hydroxylamine|CH6N2O|23263089|3d|10|9|O 1.8162 0.1239 0.0676|N -0.5176 0.5131 -0.0626|N 0.5056 -0.48 -0.071,0-1,1-1|C -1.8042 -0.157 0.066,1-1|H -0.3785 1.1171 0.747,1-1|H -1.9977 -0.8178 -0.7862,3-1|H -2.6028 0.5914 0.087,3-1|H -1.8683 -0.7403 0.9915,3-1|H 0.5779 -0.8919 -1.0005,2-1|H 2.1352 -0.3653 0.8446,0-1',
  'N-(methylamino)nitrous amide|CH5N3O|18985406|3d|10|9|O -2.1126 -0.3108 0.1763|N 1.0775 0.5108 0.1328|N -0.0659 -0.2856 -0.1876,1-1|N -1.1646 0.414 -0.1435,0-2,2-1|C 2.2657 -0.3283 0.022,1-1|H 1.159 1.2774 -0.5362,1-1|H 2.2387 -1.1575 0.7376,4-1|H 3.1537 0.2701 0.2494,4-1|H 2.3844 -0.7324 -0.9896,4-1|H -0.1471 -1.0803 0.4451,2-1',
  'N-(methylaminomethyl)acetamide|C4H10N2O|18725552|3d|17|16|O -1.8026 1.3011 0.0059|N -0.2882 -0.4624 -0.0021|N 2.0633 -0.5469 0.0195|C 0.9139 0.3438 -0.0117,1-1,2-1|C -1.5538 0.0982 0.0059,0-2,1-1|C 3.3079 0.2087 -0.0095,2-1|C -2.6405 -0.9424 -0.0079,4-1|H 0.8976 0.9615 -0.9166,3-1|H 0.8857 0.9986 0.8661,3-1|H -0.1845 -1.4726 -0.0116,1-1|H 2.0278 -1.1666 -0.7892,2-1|H 3.3904 0.8687 0.8601,5-1|H 3.3937 0.8067 -0.9227,5-1|H 4.1554 -0.4832 0.0208,5-1|H -2.438 -1.714 0.7404,6-1|H -2.6931 -1.4009 -0.9991,6-1|H -3.6011 -0.4744 0.2242,6-1',
  'N-(methylaminomethyl)formamide|C3H8N2O|20608441|3d|14|13|O 2.4194 0.7738 0.0076|N -1.7152 -0.4471 0.0169|N 0.6218 -0.7164 -0.0092|C -0.4452 0.2608 -0.0114,1-1,2-1|C -2.8325 0.4868 -0.0040,1-1|C 1.9517 -0.3579 1.0E-4,0-2,2-1|H -0.3372 0.8751 -0.9123,3-1|H -0.3177 0.8986 0.8703,3-1|H -1.7745 -1.0597 -0.7957,1-1|H 0.3755 -1.7014 -0.0165,2-1|H -2.8136 1.146 0.87,4-1|H -3.774 -0.0703 0.0241,4-1|H -2.829 1.0971 -0.9131,4-1|H 2.5956 -1.2526 -4.0E-4,5-1',
  'N-(methylaminomethyl)hydroxylamine|C2H8N2O|10261042|3d|13|12|O -2.3242 -0.3712 -0.0771|N 1.1767 0.4893 -0.0611|N -1.2028 0.5404 0.0529,0-1|C -0.0268 -0.3231 0.1025,1-1,2-1|C 2.377 -0.3354 -0.0172,1-1|H -0.0052 -0.8482 1.0644,3-1|H -0.0752 -1.068 -0.7013,3-1|H 1.2149 1.1804 0.6875,1-1|H 2.381 -1.0722 -0.827,4-1|H 2.472 -0.8556 0.9415,4-1|H 3.2597 0.2989 -0.1452,4-1|H -1.2372 1.0136 -0.849,2-1|H -2.8971 -0.0211 0.626,0-1',
  'N-(methylaminomethylamino)formamide|C3H9N3O|18339680|3d|16|15|O 2.5761 1.034 -0.0451|N -2.1166 0.3285 0.4065|N 0.1944 -0.2334 0.5857|N 1.267 -0.8721 -0.0119,2-1|C -0.9955 -0.3337 -0.2584,1-1,2-1|C -3.3313 0.2327 -0.392,1-1|C 2.4059 -0.1559 -0.2849,0-2,3-1|H -0.8028 0.1436 -1.2271,4-1|H -1.2384 -1.3893 -0.4324,4-1|H -1.8837 1.3103 0.5514,1-1|H 0.0176 -0.711 1.4686,2-1|H -3.6252 -0.8111 -0.5422,5-1|H -3.2098 0.715 -1.3674,5-1|H -4.1517 0.7334 0.1314,5-1|H 1.192 -1.8631 -0.2192,3-1|H 3.1777 -0.786 -0.7553,6-1',
  'N-(methylcarbamoyl)acetamide|C4H8N2O2|69337|3d|16|15|O -0.8681 1.3595 3.0E-4|O 1.9336 1.1757 2.0E-4|N 0.4098 -0.5912 -0.0010|N -1.8903 -0.727 0|C -0.7927 0.1318 -5.0E-4,0-2,2-1,3-1|C 1.6828 -0.0276 -6.0E-4,1-2,2-1|C -3.2595 -0.2655 6.0E-4,3-1|C 2.7845 -1.0557 0.0010,5-1|H 0.3384 -1.6052 0.0012,2-1|H -1.7249 -1.728 -0.0346,3-1|H -3.3228 0.7742 0.3303,6-1|H -3.8378 -0.9059 0.6707,6-1|H -3.6501 -0.3545 -1.0161,6-1|H 3.7479 -0.5661 -0.1655,7-1|H 2.8032 -1.5679 0.9668,7-1|H 2.618 -1.7858 -0.7961,7-1',
  'N-(methylcarbamoyl)carbamic acid methyl ester|C4H8N2O3|12956053|3d|17|16|O -2.2386 -0.8517 0|O 1.3678 1.3575 2.0E-4|O -1.4527 1.3068 -2.0E-4|N 2.2776 -0.7801 0|N -0.0119 -0.5218 -1.0E-4|C 1.2272 0.1356 1.0E-4,1-2,3-1,4-1|C 3.6675 -0.3862 1.0E-4,3-1|C -1.2547 0.0962 -3.0E-4,0-1,2-2,4-1|C -3.5822 -0.3563 3.0E-4,0-1|H 2.0609 -1.7711 0.0391,3-1|H -0.0037 -1.5377 -6.0E-4,4-1|H 4.2271 -1.0964 -0.6131,6-1|H 4.0334 -0.4235 1.0291,6-1|H 3.7861 0.6252 -0.3963,6-1|H -3.7663 0.2374 0.9007,8-1|H -4.2604 -1.2138 5.0E-4,8-1|H -3.7667 0.2375 -0.9,8-1',
  'N-(methylcarbamoyl)formamide|C3H6N2O2|19045124|3d|13|12|O -0.6682 1.4338 -1.0E-4|O 3.0419 -0.3626 -3.0E-4|N -1.5652 -0.7102 -2.0E-4|N 0.722 -0.4358 6.0E-4|C -0.5215 0.2125 6.0E-4,0-2,2-1,3-1|C -2.9606 -0.3347 -3.0E-4,2-1|C 1.9516 0.1969 -3.0E-4,1-2,3-1|H -1.3388 -1.6993 0.0294,2-1|H -3.3594 -0.5045 1.0028,5-1|H -3.4874 -0.9724 -0.714,5-1|H -3.0858 0.7155 -0.2746,5-1|H 0.7241 -1.4516 7.0E-4,3-1|H 1.863 1.2951 -6.0E-4,6-1',
  'N-(methyleneamino)acetamide|C3H6N2O|21675802|3d|12|11|O -1.2069 1.2788 -0.0014|N 0.3116 -0.4764 0.0051|N 1.3833 0.3493 -0.0025,1-1|C -0.9531 0.0759 0.0050,0-2,1-1|C -2.0485 -0.9572 -0.0044,3-1|C 2.5135 -0.2704 -0.0017,2-2|H -2.9151 -0.5721 0.5403,4-1|H -1.7228 -1.8841 0.4762,4-1|H -2.3323 -1.1684 -1.0389,4-1|H 0.4749 -1.4787 0.0037,1-1|H 3.4497 0.3094 -0.0074,5-1|H 2.6135 -1.3697 0.0047,5-1',
  'N-(methyleneamino)carbamic acid ethyl ester|C4H8N2O2|19973519|3d|16|15|O -1.0927 -0.4362 -4.0E-4|O 0.0161 1.5764 1.0E-4|N 1.1511 -0.4426 -6.0E-4|N 2.3692 0.1426 0,2-1|C -2.3441 0.26 4.0E-4,0-1|C -3.4708 -0.7511 3.0E-4,4-1|C 0.0251 0.3492 -4.0E-4,0-1,1-2,2-1|C 3.346 -0.6983 7.0E-4,3-2|H -2.4112 0.8889 0.8951,4-1|H -2.4118 0.8898 -0.8935,4-1|H -3.4063 -1.3997 -0.8796,5-1|H -3.4057 -1.4007 0.8794,5-1|H -4.444 -0.2523 9.0E-4,5-1|H 1.0949 -1.4561 -6.0E-4,2-1|H 4.3822 -0.3257 0.0013,7-1|H 3.2154 -1.7945 8.0E-4,7-1',
  'N-(methyleneamino)formamide|C2H4N2O|21048711|3d|9|8|O 1.8739 0.6057 0|N -0.0854 -0.6624 1.0E-4|N -0.9053 0.4121 1.0E-4,1-1|C 1.2742 -0.462 0,0-2,1-1|C -2.1574 0.1066 -1.0E-4,2-2|H -0.4967 -1.5907 0,1-1|H 1.8085 -1.4262 -2.0E-4,3-1|H -2.9114 0.9092 -1.0E-4,4-1|H -2.5389 -0.9293 -4.0E-4,4-1',
  'N-(methylolcarbamoyl)acetamide|C4H8N2O3|21540573|3d|17|16|O 3.3872 -0.0748 -0.8333|O 0.4332 1.3764 0.1676|O -2.3636 1.1677 -0.125|N 1.4597 -0.7006 0.321|N -0.8286 -0.5829 0.075|C 0.3626 0.1485 0.186,1-2,3-1,4-1|C 2.8137 -0.2154 0.4546,0-1,3-1|C -2.0994 -0.0302 -0.0716,2-2,4-1|C -3.1649 -1.0887 -0.1742,7-1|H 1.3088 -1.704 0.2946,3-1|H 2.8204 0.7532 0.9626,6-1|H 3.3847 -0.9493 1.0292,6-1|H -0.7501 -1.5961 0.103,4-1|H -3.1238 -1.7464 0.6988,8-1|H -4.1507 -0.6172 -0.2149,8-1|H -3.013 -1.6775 -1.083,8-1|H 4.2994 0.2372 -0.7069,0-1',
  'N-(nitramidomethyl)formamide|C2H5N3O3|9543266|3d|13|12|O -2.8711 -0.6155 -0.5947|O -2.114 1.2426 0.3375|O 3.1913 0.7225 -0.4545|N -0.8478 -0.5514 0.3419|N 1.5001 -0.6797 0.3357|N -2.0293 0.0556 0.011,0-1,1-2,3-1|C 0.3686 0.1204 -0.0824,3-1,4-1|C 2.8022 -0.2945 0.1054,2-2,4-1|H 0.4154 0.2307 -1.1718,6-1|H 0.4788 1.1096 0.3762,6-1|H -0.8776 -1.4913 -0.0501,3-1|H 1.3214 -1.557 0.8146,4-1|H 3.5057 -1.0447 0.5025,7-1',
  'N-(nitramidomethyl)nitramide|CH4N4O4|26524|3d|13|12|O -3.2348 -0.8073 -0.3055|O 3.2306 0.8116 -0.3097|O -2.5455 0.9697 0.8179|O 2.5501 -0.9638 0.8216|N -1.1896 0.0239 -0.6282|N 1.1894 -0.031 -0.6283|N -2.4032 0.0512 0.0061,0-1,2-2,4-1|N 2.4031 -0.0495 0.0057,1-1,3-2,5-1|C -1.0E-4 -0.0047 0.2204,4-1,5-1|H -0.0347 -0.8942 0.8614,8-1|H 0.0348 0.8835 0.8633,8-1|H -1.1918 -0.7932 -1.2369,4-1|H 1.1875 0.784 -1.24,5-1',
  'N-(nitromethyl)hydroxylamine|CH4N2O3|10374413|3d|10|9|O 2.5183 -0.0829 0.0173|O -1.5865 1.0476 0.1465|O -1.4457 -1.1513 0.152|N 1.1641 0.14 0.489,0-1|N -1.0054 -0.0197 -0.0922,1-1,2-2|C 0.3552 0.0664 -0.7127,3-1,4-1|H 0.3992 0.9715 -1.3236,5-1|H 0.5117 -0.8369 -1.3095,5-1|H 1.0375 -0.6963 1.0591,3-1|H 2.9618 0.67 0.4434,0-1',
  'N-(nitrosomethyl)acetamide|C3H6N2O2|19977521|3d|13|12|O 1.126 1.3315 -0.3364|O -2.5005 0.7239 0.2846|N 0.3673 -0.8628 -0.1735|N -1.9296 -0.3636 0.4235,1-2|C -0.97 -0.6384 -0.679,2-1,3-1|C 1.3029 0.151 -0.0466,0-2,2-1|C 2.6039 -0.3417 0.5274,5-1|H -0.9711 0.1913 -1.3928,4-1|H -1.305 -1.5528 -1.1754,4-1|H 0.6116 -1.8043 0.1202,2-1|H 2.9237 -1.2551 0.0177,6-1|H 2.4774 -0.5448 1.5944,6-1|H 3.3766 0.4207 0.3948,6-1',
  'N-(nitrosomethyl)carbamic acid ethyl ester|C4H8N2O3|19781399|3d|17|16|O -1.5746 0.4417 -0.0493|O -0.18 -1.281 0.5552|O 3.3512 -0.7488 -0.535|N 0.5991 0.8883 0.2976|N 2.787 0.3492 -0.5983,2-2|C -2.6751 -0.4733 -0.0962,0-1|C -3.9274 0.2811 -0.4891,5-1|C 1.987 0.6398 0.6212,3-1,4-1|C -0.3671 -0.0971 0.2939,0-1,1-2,3-1|H -2.4676 -1.256 -0.8343,5-1|H -2.8122 -0.9298 0.8903,5-1|H -4.1378 1.0796 0.23,6-1|H -3.7988 0.7589 -1.4659,6-1|H -4.79 -0.3895 -0.5346,6-1|H 0.3225 1.8334 0.0486,3-1|H 2.0675 -0.1908 1.3294,7-1|H 2.4012 1.5474 1.068,7-1',
  'N-(propylamino)formamide|C4H10N2O|12933279|3d|17|16|O 2.6298 -1.0463 0.0147|N 0.2076 0.2746 -0.5767|N 1.2933 0.8725 0.0496,1-1|C -2.1696 -0.2732 -0.4517|C -0.9639 0.3262 0.2644,1-1,3-1|C -3.4237 -0.2839 0.4113,3-1|C 2.4265 0.1301 0.2884,0-2,2-1|H -1.9466 -1.3035 -0.7563,3-1|H -2.3779 0.2922 -1.3686,3-1|H -1.1932 1.3624 0.5447,4-1|H -0.7839 -0.2317 1.1919,4-1|H -3.2684 -0.8756 1.319,5-1|H -3.703 0.7324 0.7066,5-1|H -4.2613 -0.7208 -0.1413,5-1|H 0.042 0.7931 -1.4386,1-1|H 1.2297 1.8537 0.3022,2-1|H 3.1932 0.7467 0.7861,6-1',
  'N-(propylamino)hydroxylamine|C3H10N2O|20284634|3d|16|15|O 3.0073 -0.2119 0.1046|N 0.662 -0.3909 -0.0894|N 1.763 0.5139 -0.0572,0-1,1-1|C -1.7818 -0.5419 -0.0090|C -0.5692 0.3855 -0.0054,1-1,3-1|C -3.0814 0.2453 0.0564,3-1|H -1.7826 -1.1571 -0.9171,3-1|H -1.7357 -1.2269 0.8463,3-1|H -0.58 0.991 0.9103,4-1|H -0.6408 1.0711 -0.8597,4-1|H -3.1301 0.8474 0.9693,5-1|H -3.1781 0.9158 -0.8036,5-1|H -3.9377 -0.4363 0.0532,5-1|H 0.7237 -1.0116 0.7171,1-1|H 1.8969 0.9265 -0.9795,2-1|H 3.3507 0.2357 0.896,0-1',
  'N-(trihydroxymethyl)acrylamide|C4H7NO4|22444654|3d|16|15|O -1.6648 -0.7089 -1.1735|O -2.4692 1.1657 0.0054|O -1.6666 -0.7034 1.1707|O 1.0027 -1.3274 0.0069|N -0.197 0.6663 -0.0049|C -1.5402 0.0892 -0.0033,0-1,1-1,2-1,4-1|C 0.9583 -0.1014 4.0E-4,3-2,4-1|C 2.1829 0.7425 -0.0030,6-1|C 3.3939 0.1773 0.0012,7-2|H -0.1147 1.6785 -0.013,4-1|H 2.0842 1.8225 -0.0089,7-1|H -0.8567 -0.5848 -1.6978,0-1|H -1.9689 1.9972 0.0055,1-1|H -2.5631 -1.0787 1.1532,2-1|H 4.2827 0.7997 -0.0012,8-1|H 3.5372 -0.8975 0.0072,8-1',
  'N-[(1-hydroxyethylamino)methyl]formamide|C4H10N2O2|21143318|3d|18|17|O 2.1124 1.3738 -0.3503|O -3.274 0.7579 0.2411|N 0.7971 -0.6265 -0.0655|N -1.5457 -0.738 -0.2353|C 1.9774 0.1363 0.3456,0-1,2-1|C -0.4397 0.0998 0.1775,2-1,3-1|C 3.2288 -0.6825 0.0475,4-1|C -2.8563 -0.3207 -0.1607,1-2,3-1|H 1.9292 0.3515 1.4194,4-1|H 0.7708 -1.5112 0.4408,2-1|H -0.5735 0.3366 1.2389,5-1|H -0.4923 1.0271 -0.4028,5-1|H 3.332 -0.8712 -1.0275,6-1|H 4.1271 -0.1361 0.3563,6-1|H 3.2162 -1.6433 0.5725,6-1|H -1.3422 -1.6671 -0.5907,3-1|H 2.8966 1.8269 0.0040,0-1|H -3.5366 -1.1089 -0.523,7-1',
  'N-[(1E,3Z)-1,4-diamino-4-nitroso-buta-1,3-dienyl]hydroxylamine|C4H8N4O2|11819176|3d|18|17|O -4.1215 0.5396 -0.0221|O 3.4395 1.2601 -0.0013|N -2.7827 0.8702 0.0119,0-1|N -2.1316 -1.4317 0.0057|N 3.0061 -1.2538 -0.0079|N 2.2414 0.9522 9.0E-4,1-2|C -1.7921 -0.0939 0.0080,2-1,3-1|C -0.4726 0.2214 0.0056,6-2|C 0.6522 -0.701 7.0E-4,7-1|C 1.9614 -0.363 -0.0016,4-1,5-1,8-2|H -0.2351 1.2842 0.0074,7-1|H 0.4366 -1.7657 -0.0020,8-1|H -2.5416 1.8541 -0.0050,2-1|H -3.1165 -1.6679 0.0079,3-1|H -1.4488 -2.1745 0.0033,3-1|H 3.9617 -0.9187 -0.0105,4-1|H 2.8171 -2.2486 -0.011,4-1|H -4.4589 0.9989 0.7655,0-1',
  'N-[(2,2-dichloroacetyl)amino]formamide|C3H4Cl2N2O2|318434|3d|13|12|Cl -2.9007 -0.6159 1.1409|Cl -2.4491 1.4895 -0.833|O -0.8227 -1.1323 -1.0992|O 3.2127 1.0027 0.3561|N 0.6218 -0.0626 0.365|N 1.7211 -0.7326 -0.1075,4-1|C -0.6155 -0.3271 -0.1924,2-2,4-1|C -1.716 0.4949 0.4354,0-1,1-1,6-1|C 2.9483 -0.1166 -0.0652,3-2,5-1|H -1.3477 1.1557 1.2243,7-1|H 0.772 0.5932 1.125,4-1|H 1.583 -1.6739 -0.4604,5-1|H 3.7284 -0.7789 -0.4754,8-1',
  'N-[(2-hydroxyethylamino)methyl]formamide|C4H10N2O2|384885|3d|18|17|O -4.0655 0.48 0.0055|O 3.5607 0.857 0.0145|N -0.5241 -0.5214 0.0063|N 1.8216 -0.7008 -0.01|C -1.6763 0.3692 -0.0193,2-1|C 0.718 0.2348 -0.0166,2-1,3-1|C -2.971 -0.4271 0.0147,0-1,4-1|C 3.1367 -0.2917 0.0049,1-2,3-1|H -1.6611 0.9985 -0.9182,4-1|H -1.6559 1.0512 0.8401,4-1|H -0.5543 -1.1441 -0.8002,2-1|H 0.8066 0.8525 -0.9173,5-1|H 0.8176 0.8769 0.8654,5-1|H -3.0406 -1.0321 0.9245,6-1|H -3.0631 -1.0921 -0.8506,6-1|H 1.6131 -1.6945 -0.0183,3-1|H -4.0179 0.9896 -0.8214,0-1|H 3.8144 -1.1612 0.0070,7-1',
  'N-[(2E)-2-amino-2-hydroximino-ethyl]formamide|C3H7N3O2|22912918|3d|15|14|O -2.1789 -1.166 -0.0661|O 2.6422 0.422 0.0152|N 0.8076 -1.0281 -0.0656|N -0.3837 1.9014 -0.0254|N -2.0122 0.1803 -0.4037,0-1|C -0.0532 -0.3608 0.8677,2-1|C -0.8915 0.6273 0.0812,3-1,4-2,5-1|C 2.0699 -0.5762 -0.4033,1-2,2-1|H -0.6144 -1.0961 1.4484,5-1|H 0.5647 0.1926 1.5851,5-1|H 0.4635 -1.8732 -0.512,2-1|H 0.506 2.1625 0.3862,3-1|H -0.888 2.6218 -0.5308,3-1|H 2.5381 -1.2508 -1.1389,7-1|H -3.0344 -1.3669 -0.4818,0-1',
  'N-[(2E)-2-hydroximinoethyl]carbamic acid amino ester|C3H7N3O3|21937320|3d|16|15|O 2.3957 0.1312 0.6666|O 1.1288 -0.6633 -1.09|O -3.3569 -1.1053 0.5368|N 0.4098 1.0868 0.2474|N -2.4989 -0.4537 -0.3526,2-1|N 3.3379 -0.8976 0.2537,0-1|C -0.8563 1.3305 -0.404,3-1|C -1.8585 0.463 0.2929,4-2,6-1|C 1.2983 0.1084 -0.1507,0-1,1-2,3-1|H -0.7948 1.0891 -1.4685,6-1|H -1.1212 2.3806 -0.2605,6-1|H 0.6558 1.6583 1.0501,3-1|H -2.0267 0.6473 1.3697,7-1|H 3.4988 -0.6644 -0.7252,5-1|H 2.7672 -1.741 0.2886,5-1|H -3.779 -1.7609 -0.0438,2-1',
  'N-[(2E)-2-hydroximinopropyl]-N-methyl-nitramide|C4H9N3O3|21609613|3d|19|18|O -2.6119 1.0195 -0.5672|O -0.65 1.5983 0.2474|O 3.1742 0.6441 -0.2324|N -1.1227 -0.5838 -0.0159|N -1.4927 0.7649 -0.1065,0-1,1-2,3-1|N 2.0921 0.4561 0.6286,2-1|C -0.0018 -0.8858 0.8613,3-1|C 1.2591 -0.4236 0.1611,5-2,6-1|C -2.2303 -1.5267 0.1913,3-1|C 1.584 -1.063 -1.1677,7-1|H -0.0935 -0.4174 1.8482,6-1|H 0.1187 -1.965 1.0185,6-1|H -2.7087 -1.3741 1.1654,8-1|H -1.8758 -2.5626 0.1384,8-1|H -2.991 -1.4325 -0.592,8-1|H 1.566 -0.3099 -1.961,9-1|H 0.8516 -1.8369 -1.4153,9-1|H 2.5654 -1.5457 -1.1304,9-1|H 3.6914 1.3134 0.2467,2-1',
  'N-[(E)-1-(chloromethyl)-2-nitroso-vinyl]hydroxylamine|C3H5ClN2O2|5485183|3d|13|12|Cl 0.6952 -2.5078 -0.6623|O 1.769 1.9748 -0.3189|O -2.8143 0.6424 -0.1699|N 1.7397 0.6739 0.1183,1-1|N -1.8287 -0.0414 0.1187,2-2|C 0.5273 0.0428 0.2294,3-1|C 0.584 -1.3852 0.714,0-1,5-1|C -0.6722 0.6005 -0.0293,4-1,5-2|H -0.2789 -1.6778 1.3207,6-1|H 1.4664 -1.5484 1.343,6-1|H 2.6143 0.1876 0.2691,3-1|H -0.7084 1.6336 -0.3701,7-1|H 2.3841 2.3843 0.3128,1-1',
  'N-[(E)-1-aminoethylideneamino]formamide|C3H7N3O|20744906|3d|14|13|O -2.6088 -0.6849 -0.3109|N 0.0935 -0.4394 0.3072|N 2.4141 -0.997 -0.0736|N -0.767 0.6004 0.3236,1-1|C 1.3278 -0.1572 0.0157,1-2,2-1|C 1.6247 1.3017 -0.2644,4-1|C -2.0843 0.3764 0.0025,0-2,3-1|H 1.5414 1.8947 0.6518,5-1|H 2.6552 1.414 -0.6196,5-1|H 0.9798 1.7012 -1.0533,5-1|H 3.3423 -0.6606 -0.3069,2-1|H 2.3156 -1.992 0.0978,2-1|H -0.4472 1.5302 0.5649,3-1|H -2.6623 1.3135 0.0577,6-1',
  'N-[(E)-2-nitramidovinyl]nitramide|C2H4N4O4|22497259|3d|14|13|O 3.112 -1.2395 -0.0020|O -3.1121 1.2394 -0.0020|O 3.9947 0.7832 0.0012|O -3.9946 -0.7832 0.0012|N 1.7738 0.502 7.0E-4|N -1.7737 -0.502 8.0E-4|N 3.0434 -0.0064 -5.0E-4,0-1,2-2,4-1|N -3.0434 0.0063 -5.0E-4,1-1,3-2,5-1|C 0.6288 -0.2265 5.0E-4,4-1|C -0.6288 0.2267 5.0E-4,5-1,8-2|H 0.7736 -1.3033 6.0E-4,8-1|H -0.7737 1.3035 4.0E-4,9-1|H 1.6167 1.5073 0.0017,4-1|H -1.6165 -1.5073 0.0018,5-1',
  'N-[(E)-3-chloroallyl]hydroxylamine|C3H6ClNO|22411054|3d|12|11|Cl 2.9362 -0.432 -0.2285|O -1.8751 -1.1831 0.1321|N -2.004 0.1833 -0.3359,1-1|C -0.9014 0.9091 0.2859,2-1|C 0.4201 0.5055 -0.2934,3-1|C 1.4243 0.0171 0.4399,0-1,4-2|H -0.9237 0.778 1.3749,3-1|H -1.0432 1.9791 0.096,3-1|H 0.5512 0.638 -1.3652,4-1|H -2.8831 0.4541 0.1032,2-1|H 1.38 -0.1399 1.5093,5-1|H -1.9387 -1.6503 -0.718,1-1',
  'N-[(E)-butylideneamino]nitrous amide|C4H9N3O|20563780|3d|17|16|O 3.2607 0.8121 0.3031|N 0.4571 -0.597 -0.4018|N 1.6081 -0.4444 0.2763,1-1|N 2.5071 0.1688 -0.4346,0-2,2-1|C -2.886 0.1734 0.2669|C -1.9433 -0.9242 -0.2161,4-1|C -2.4361 1.5621 -0.1648,4-1|C -0.5677 -0.7509 0.3709,1-2,5-1|H -2.9608 0.1486 1.3606,4-1|H -3.8895 -0.0182 -0.13,4-1|H -2.3207 -1.8988 0.1111,5-1|H -1.8837 -0.9308 -1.3098,5-1|H -2.3322 1.6201 -1.253,6-1|H -1.4783 1.8351 0.2888,6-1|H -3.1748 2.3086 0.1446,6-1|H -0.4949 -0.7738 1.475,7-1|H 1.4946 0.0051 1.1837,2-1',
  'N-[(E)-prop-1-enyl]formamide|C4H7NO|18787536|3d|13|12|O 2.371 -0.8432 -1.0E-4|N 0.6551 0.7526 1.0E-4|C -1.6838 0.374 -2.0E-4|C -0.424 -0.0768 -2.0E-4,1-1,2-2|C -2.8808 -0.518 2.0E-4,2-1|C 1.9625 0.3114 1.0E-4,0-2,1-1|H -1.8766 1.4441 -2.0E-4,2-1|H -0.213 -1.141 -1.0E-4,3-1|H -3.4911 -0.3228 -0.8868,4-1|H -2.6087 -1.5783 4.0E-4,4-1|H -3.4909 -0.3224 0.8874,4-1|H 0.4852 1.7551 2.0E-4,1-1|H 2.6572 1.1681 3.0E-4,5-1',
  'N-[(E)-prop-1-enyl]iminoformamidine|C4H7N3|21020560|3d|14|13|N 0.1237 -0.3989 2.0E-4|N 1.109 0.3628 2.0E-4,0-2|N 3.4069 0.2562 -1.0E-4|C -2.2544 -0.3978 0|C -3.5778 0.2926 -1.0E-4,3-1|C -1.0791 0.2431 0,0-1,3-2|C 2.2718 -0.3581 -1.0E-4,1-1,2-2|H -2.2706 -1.4848 0,3-1|H -4.1492 0.0026 0.8869,4-1|H -3.4781 1.3827 -2.0E-4,4-1|H -4.1491 0.0026 -0.8871,4-1|H -1.0684 1.3312 0,5-1|H 2.2472 -1.4626 -5.0E-4,6-1|H 4.167 -0.4331 -4.0E-4,2-1',
  'N-[(E)-propylideneamino]formamide|C4H8N2O|21461142|3d|15|14|O 2.7903 0.8917 -0.0404|N 0.1337 0.0843 0.177|N 1.1491 -0.7669 -0.0885,1-1|C -2.2574 0.3182 0.5297|C -3.2206 0.2309 -0.6383,3-1|C -1.0225 -0.4882 0.2366,1-2,3-1|C 2.4274 -0.27 -0.1761,0-2,2-1|H -2.7238 -0.0943 1.43,3-1|H -1.9864 1.3607 0.7245,3-1|H -2.765 0.6273 -1.5519,4-1|H -3.5089 -0.8072 -0.8349,4-1|H -4.1283 0.8052 -0.4293,4-1|H -1.1618 -1.5746 0.0862,5-1|H 0.9403 -1.7521 -0.2167,2-1|H 3.1438 -1.0785 -0.3963,6-1',
  'N-[(Z)-1-(dichloromethyl)-2-nitroso-vinyl]hydroxylamine|C3H4Cl2N2O2|23025227|3d|13|12|Cl 2.1074 -0.7875 -1.455|Cl 2.1134 -0.7329 1.4679|O 1.5983 1.6974 -0.0060|O -3.4502 -0.3597 0.0094|N 0.2737 1.3416 -0.0292,2-1|N -2.396 0.2812 -0.0045,3-2|C -0.0506 0.0075 -0.0033,4-1|C 1.1107 -0.9639 0.0125,0-1,1-1,6-1|C -1.3067 -0.4837 0.0081,5-1,6-2|H 0.7744 -2.0048 0.0326,7-1|H -0.4273 2.0712 -0.0129,4-1|H -1.445 -1.5635 0.0287,8-1|H 1.6595 2.2911 -0.7735,2-1',
  'N-[(Z)-1-(methylamino)-2-nitro-vinyl]formamide|C4H7N3O3|22450456|3d|17|16|O -2.1637 0.9788 0.9408|O -2.8962 0.0091 -0.8961|O 2.8987 1.1219 -0.1276|N 1.3385 -1.2242 0.0472|N 0.5442 1.0595 -0.0755|N -2.0871 0.1356 0.035,0-1,1-2|C 0.2868 -0.309 0.0132,3-1,4-1|C -0.9841 -0.7577 0.0667,5-1,6-2|C 1.2688 -2.6632 0.1335,3-1|C 1.7942 1.6493 -0.1372,2-2,4-1|H 2.2667 -0.8167 0.0037,3-1|H -1.3122 -1.7878 0.0844,7-1|H -0.2543 1.6879 -0.0984,4-1|H 0.7656 -2.9764 1.0536,8-1|H 2.2798 -3.0819 0.1438,8-1|H 0.7403 -3.0819 -0.7285,8-1|H 1.6889 2.7456 -0.2021,9-1',
  'N-[(Z)-1-amino-3-methylimino-prop-1-enyl]hydroxylamine|C4H9N3O|20694658|3d|17|16|O -2.7 -1.3956 9.0E-4|N -1.4162 -0.8933 -0.0010,0-1|N -2.1962 1.3672 2.0E-4|N 2.5148 0.3705 7.0E-4|C -1.1558 0.4678 -2.0E-4,1-1,2-1|C 0.1412 0.8512 -1.0E-4,4-2|C 1.3023 -0.0694 -5.0E-4,3-2,5-1|C 3.5099 -0.6984 0,3-1|H 0.3875 1.9105 6.0E-4,5-1|H 1.1096 -1.1515 -0.0013,6-1|H -0.6845 -1.588 -0.0052,1-1|H -2.0096 2.362 0.0014,2-1|H -3.1461 1.0185 4.0E-4,2-1|H 3.4234 -1.3231 -0.8955,7-1|H 3.4232 -1.3245 0.8946,7-1|H 4.5104 -0.255 5.0E-4,7-1|H -2.7544 -1.8043 -0.8796,0-1',
  'N-[(Z)-1-aminopropylideneamino]formamide|C4H9N3O|23565336|3d|17|16|O 2.8971 -1.0001 0.0991|N -1.2949 1.6813 -0.1388|N 0.2511 -0.1445 0.2004|N 1.2737 0.6546 -0.1702,2-1|C -2.0764 -0.5196 0.6086|C -0.9306 0.3972 0.1988,1-1,2-2,4-1|C -2.6667 -1.2065 -0.61,4-1|C 2.5467 0.1376 -0.1879,0-2,3-1|H -1.7035 -1.2689 1.3159,4-1|H -2.8471 0.0659 1.1217,4-1|H -3.4849 -1.8704 -0.3149,6-1|H -3.0593 -0.4743 -1.3233,6-1|H -1.9102 -1.8037 -1.1297,6-1|H -2.2647 1.9791 -0.1101,1-1|H -0.6218 2.3783 -0.4338,1-1|H 1.0797 1.6154 -0.4255,3-1|H 3.2721 0.9033 -0.5088,7-1',
  'N-[(Z)-2-amino-1-methyl-2-nitroso-vinyl]formamide|C4H7N3O2|20651860|3d|16|15|O 3.0138 -0.0869 0.522|O -2.9228 -0.9271 0.1653|N 0.9821 -0.791 -0.4039|N -1.8865 1.3944 0.1983|N -1.6992 -0.9181 -0.0157,1-2|C 0.2419 0.349 -0.2031,2-1|C 1.0735 1.6081 -0.2262,5-1|C -1.0993 0.285 -0.0089,3-1,4-1,5-2|C 2.2966 -0.9135 -0.0277,0-2,2-1|H 1.5294 1.8019 0.7497,6-1|H 0.4644 2.4851 -0.4691,6-1|H 1.8452 1.577 -1.0039,6-1|H 0.5027 -1.6461 -0.672,2-1|H -1.4784 2.3185 0.2423,3-1|H -2.8831 1.2839 0.3424,3-1|H 2.669 -1.926 -0.2578,8-1',
  'N-[(Z)-2-amino-1-methyl-2-nitroso-vinyl]hydroxylamine|C3H7N3O2|13225561|3d|15|14|O 2.7355 -0.8249 -0.0145|O -2.6417 -0.8109 -0.0032|N 1.3673 -0.914 0.0128,0-1|N -1.4516 1.437 -0.0053|N -1.4075 -0.8932 0.0018,1-2|C 0.6316 0.2468 0.0051,2-1|C 1.4946 1.4927 0.0035,5-1|C -0.7282 0.2664 -2.0E-4,3-1,4-1,5-2|H 2.1251 1.5202 -0.8926,6-1|H 2.1401 1.5123 0.8892,6-1|H 0.932 2.428 0.0137,6-1|H 0.9435 -1.8323 -0.015,2-1|H -2.4641 1.3954 -0.0083,3-1|H -1.0024 2.3412 -0.0088,3-1|H 2.9879 -1.3867 0.7378,0-1',
  'N-[(Z)-2-hydroxy-1-methylol-vinyl]formamide|C4H7NO3|20227379|3d|15|14|O 0.7273 2.322 0.0042|O 2.3867 -1.3673 2.0E-4|O -2.5351 0.0401 -0.0067|N -0.4925 -1.1059 0.0061|C 0.362 -0.0373 -0.0063,3-1|C -0.2808 1.3189 0.0010,0-1,4-1|C 1.6953 -0.1869 -0.0035,1-1,4-2|C -1.8629 -0.9837 0.0049,2-2,3-1|H -0.8777 1.4832 -0.9015,5-1|H -0.8762 1.4755 0.9059,5-1|H -0.0863 -2.0379 0.0129,3-1|H 2.3968 0.6382 -0.0050,6-1|H -2.337 -1.9794 0.0151,7-1|H 0.2751 3.1829 0.0087,0-1|H 3.3346 -1.1467 9.0E-4,1-1',
  'N-[(Z)-2-nitrovinyl]acetamide|C4H6N2O3|46866843|3d|15|14|O 2.7857 -0.8993 0.0061|O -1.7467 1.0184 0.9012|O -2.7958 0.3435 -0.914|N 0.6502 0.0377 -0.0278|N -2.0217 0.1681 0.04,1-1,2-2|C 2.0352 0.0706 -0.0736,0-2,3-1|C -0.0741 -1.109 0.1156,3-1|C 2.5714 1.4722 -0.2031,5-1|C -1.4042 -1.1023 0.1557,4-1,6-2|H 0.1614 0.9255 -0.0978,3-1|H 0.4772 -2.0407 0.1717,6-1|H 2.4235 2.0076 0.7387,7-1|H 2.0558 2.0025 -1.009,7-1|H 3.6396 1.4384 -0.4345,7-1|H -2.0868 -1.9358 0.1968,8-1',
  'N-[(Z)-[(dihydroxyamino)hydrazono]methyl]-N-methyl-acetamide|C4H10N4O3|45088726|3d|21|20|O -3.064 -0.8207 0.9753|O 3.0534 1.1107 0.8372|O 3.228 -1.2071 0.5936|N -1.3056 -0.271 -0.4697|N 0.7572 0.7846 -0.9839|N 1.2529 -0.0963 -0.0918,4-1|N 2.6679 -0.0073 -0.0021,1-1,2-1,5-1|C -2.387 0.0267 0.3877,0-2,3-1|C -0.9717 -1.6795 -0.6717,3-1|C -0.5206 0.6711 -1.149,3-1,4-2|C -2.7106 1.489 0.5745,7-1|H -0.5895 -2.096 0.2657,8-1|H -0.2465 -1.815 -1.4795,8-1|H -1.887 -2.2237 -0.9277,8-1|H -1.0999 1.4031 -1.7318,9-1|H -3.0936 1.9047 -0.3611,10-1|H -1.8178 2.0371 0.8874,10-1|H -3.4748 1.6014 1.3491,10-1|H 0.8309 0.0394 0.8263,5-1|H 3.5588 1.6288 0.1885,1-1|H 3.7929 -1.4993 -0.1414,2-1',
  'N-[(aminomethylamino)methyl]acetamide|C4H11N3O|20708558|3d|19|18|O 2.4437 1.2335 -0.0183|N -1.5339 -0.3587 -0.0012|N 0.8177 -0.4269 0.0222|N -3.9187 -0.369 -0.021|C -0.3292 0.4561 0.0157,1-1,2-1|C -2.731 0.4747 0.0096,1-1,3-1|C 2.1171 0.0495 0.0043,0-2,2-1|C 3.1343 -1.0592 -0.0113,6-1|H -0.273 1.0877 0.9093,4-1|H -0.2583 1.0916 -0.8738,4-1|H -1.5411 -0.9639 0.8189,1-1|H -2.7592 1.1028 0.9071,5-1|H -2.7465 1.1278 -0.8694,5-1|H 0.6479 -1.4282 0.0321,2-1|H 3.1608 -1.5144 -1.005,7-1|H 2.8805 -1.8207 0.7318,7-1|H 4.1221 -0.6551 0.2271,7-1|H -4.7511 0.2174 0.0246,3-1|H -3.9364 -0.9538 0.8134,3-1',
  'N-[(diformylamino)methyl]formamide|C4H6N2O3|22317761|3d|15|14|O -1.2688 2.3505 0.0496|O -1.3207 -2.3312 0.0624|O 3.1979 0.0124 0.5557|N -1.1142 0.0079 0.1137|N 1.1846 -0.0374 -0.6244|C 0.2877 -0.0066 0.5138,3-1,4-1|C -1.747 1.2308 -0.0961,0-2,3-1|C -1.7739 -1.2018 -0.0894,1-2,3-1|C 2.5544 -0.0246 -0.4853,2-2,4-1|H 0.4947 -0.8906 1.127,5-1|H 0.5218 0.886 1.1041,5-1|H 0.7815 -0.0731 -1.5556,4-1|H -2.7941 1.1054 -0.4176,6-1|H -2.8181 -1.055 -0.4117,7-1|H 3.0459 -0.0544 -1.4716,8-1',
  'N-[(dimethylamino)methyl]-N-methyl-nitramide|C4H11N3O2|13498214|3d|20|19|O -2.8153 0.3615 -0.1637|O -1.7504 -1.5622 -0.1063|N 1.9007 0.1805 0.1132|N -0.5648 0.3551 -0.0413|N -1.7897 -0.3263 -0.0918,0-1,1-2,3-1|C 0.5952 -0.439 0.4309,2-1,3-1|C 2.9942 -0.6676 0.5923,2-1|C 2.0474 0.4174 -1.3256,2-1|C -0.6174 1.6806 0.5922,3-1|H 0.5093 -0.5855 1.5159,5-1|H 0.5882 -1.4347 -0.0326,5-1|H 3.9617 -0.1849 0.4144,6-1|H 3.0034 -1.6493 0.1048,6-1|H 2.9158 -0.8202 1.6745,6-1|H 3.0289 0.8553 -1.5416,7-1|H 1.3103 1.1377 -1.6949,7-1|H 1.9519 -0.5068 -1.9073,7-1|H 0.3378 2.2104 0.5147,8-1|H -0.8794 1.6038 1.6537,8-1|H -1.3506 2.3296 0.0993,8-1',
  'N-[(dimethylamino)methyl]formamide|C4H10N2O|296236|3d|17|16|O 2.6377 0.3887 -0.6962|N -1.4676 -0.0376 0.282|N 0.8782 -0.2519 0.6992|C -0.1538 0.5919 0.1268,1-1,2-1|C -1.549 -1.2988 -0.4609,1-1|C -2.5174 0.8743 -0.1781,1-1|C 2.1719 -0.2666 0.2272,0-2,2-1|H -0.1133 1.5346 0.6846,3-1|H 0.0831 0.8069 -0.9224,3-1|H -2.5427 -1.7468 -0.3452,4-1|H -0.8378 -2.0372 -0.0761,4-1|H -1.3593 -1.16 -1.5316,4-1|H -2.4134 1.1243 -1.2403,5-1|H -2.4975 1.8056 0.3991,5-1|H -3.5078 0.4319 -0.0224,5-1|H 0.6429 -0.8183 1.5085,2-1|H 2.7895 -0.9706 0.8089,6-1',
  'N-[(dimethylamino)methyl]hydroxylamine|C3H10N2O|10034580|3d|16|15|O -2.6223 -0.2752 0.1014|N 0.982 -0.02 -0.3195|N -1.3982 0.438 -0.2123,0-1|C -0.3231 -0.469 0.1948,1-1,2-1|C 1.336 1.3081 0.1909,1-1|C 2.0255 -0.9819 0.0447,1-1|H -0.5311 -1.4695 -0.206,3-1|H -0.3051 -0.5434 1.2896,3-1|H 0.6318 2.072 -0.1555,4-1|H 2.3193 1.6125 -0.1859,4-1|H 1.3673 1.3343 1.2864,4-1|H 2.9911 -0.6813 -0.3773,5-1|H 1.7988 -1.9707 -0.3694,5-1|H 2.1381 -1.0798 1.1306,5-1|H -1.449 0.4651 -1.2298,2-1|H -3.0944 0.4233 0.5855,0-1',
  'N-[(hydroxyamino)methyl]-N-methyl-nitrous amide|C2H7N3O2|10057455|3d|14|13|O -2.8266 0.6464 -0.0943|O 2.0696 1.2409 0.2916|N 0.6748 -0.3349 0.1673|N -1.7516 -0.2216 0.3491,0-1|N 1.763 0.2185 -0.3335,1-2,2-1|C -0.5681 0.2475 -0.3805,2-1,3-1|C 0.6389 -1.7967 2.0E-4,2-1|H -0.6765 0.0091 -1.4475,5-1|H -0.5236 1.3425 -0.2933,5-1|H 1.5567 -2.2501 0.3965,6-1|H 0.5466 -2.0921 -1.0524,6-1|H -0.1833 -2.2502 0.5646,6-1|H -1.6748 0.0549 1.3271,3-1|H -3.4945 -0.0254 -0.3123,0-1',
  'N-[(methylcarbamoylamino)methyl]formamide|C4H9N3O2|22950819|3d|18|17|O -1.7277 1.1398 -0.8701|O 2.9455 -0.9999 -0.9098|N -0.1273 0.0776 0.4337|N 2.2207 0.5065 0.7244|N -2.2837 -0.7165 0.4076|C 0.9886 0.9383 0.0977,2-1,3-1|C -1.4094 0.25 -0.0827,0-2,2-1,4-1|C -3.6794 -0.7793 0.0401,4-1|C 3.0726 -0.4165 0.159,1-2,3-1|H 1.105 0.9473 -0.9909,5-1|H 0.7618 1.9516 0.4425,5-1|H 0.0384 -0.6816 1.0863,2-1|H 2.4543 0.8911 1.6348,3-1|H -1.9362 -1.3887 1.0845,4-1|H -4.2618 -0.289 0.824,7-1|H -3.9707 -1.83 -0.029,7-1|H -3.8538 -0.2791 -0.9156,7-1|H 3.9416 -0.5927 0.8142,8-1',
  'N-[(nitrosomethylamino)methyl]carbamic acid methyl ester|C4H9N3O3|20345164|3d|19|18|O -3.0748 -0.8547 0.0261|O -2.4883 1.3662 0.0592|O 4.7411 -0.1353 0.561|N 1.4616 -0.3411 -0.1189|N -0.8953 -0.3173 -0.036|N 3.9208 -0.382 -0.3304,2-2|C 0.2877 0.5206 -0.0573,3-1,4-1|C 2.6858 0.4492 -0.2079,3-1,5-1|C -2.1817 0.179 0.0193,0-1,1-2,4-1|C -4.4569 -0.4846 0.0848,0-1|H 0.215 1.1703 -0.9364,6-1|H 0.2814 1.1416 0.8452,6-1|H 1.4899 -0.9231 0.7179,3-1|H -0.7682 -1.3239 -0.0654,4-1|H 2.7909 1.1039 0.6654,7-1|H 2.6732 1.0717 -1.1093,7-1|H -5.0541 -1.4003 0.0838,9-1|H -4.7265 0.1116 -0.7922,9-1|H -4.6619 0.0677 1.0069,9-1',
  'N-[1,3-diamino-3-(hydroxyamino)propyl]hydroxylamine|C3H12N4O2|20777491|3d|21|20|O -2.6747 0.8783 1.1374|O 2.6184 1.2074 -0.844|N -2.44 0.5059 -0.2461,0-1|N 2.4316 0.446 0.379,1-1|N -1.207 -1.0567 -1.5359|N 1.2437 -1.4934 1.1495|C 0.0094 0.3782 0.0765|C -1.2891 -0.4035 -0.2304,2-1,4-1,6-1|C 1.3077 -0.4622 0.1138,3-1,5-1,6-1|H 0.1129 1.1743 -0.675,6-1|H -0.1027 0.8919 1.0425,6-1|H -1.4491 -1.1785 0.5289,7-1|H 1.4673 -0.9614 -0.8485,8-1|H -3.2869 -0.0253 -0.4443,2-1|H 3.2982 -0.0898 0.4008,3-1|H -2.0822 -1.5457 -1.7193,4-1|H -0.4836 -1.7738 -1.5197,4-1|H 2.138 -1.9801 1.1916,5-1|H 1.1173 -1.0508 2.0588,5-1|H -2.7269 1.8437 1.036,0-1|H 2.6489 2.1043 -0.47,1-1',
  'N-[1-(aminomethyl)propyl]hydroxylamine|C4H12N2O|19042696|3d|19|18|O -2.3363 -0.6743 0.3251|N -1.1985 -0.7307 -0.569,0-1|N 2.4368 -0.55 0.3014|C -0.0405 -0.3948 0.2653,1-1|C -0.0866 1.0943 0.6605,3-1|C 1.2344 -0.8204 -0.4808,2-1,3-1|C -0.0093 2.076 -0.5026,4-1|H -0.091 -0.9868 1.1906,3-1|H 0.7375 1.3113 1.3513,4-1|H -1.003 1.3013 1.2277,4-1|H 1.1977 -1.8954 -0.6965,5-1|H 1.3153 -0.3057 -1.4448,5-1|H -0.8309 1.9283 -1.2098,6-1|H -0.0745 3.1027 -0.1272,6-1|H 0.9366 1.9834 -1.0439,6-1|H -1.1863 -1.7237 -0.7988,1-1|H 3.251 -0.9095 -0.195,2-1|H 2.3923 -1.0574 1.1843,2-1|H -2.9266 -0.1093 -0.2015,0-1',
  'N-[1-(ethylamino)ethyl]hydroxylamine|C4H12N2O|21879908|3d|19|18|O 2.482 -1.0271 -0.2068|N -0.8037 0.5093 0.2043|N 1.2382 -0.7577 0.4928,0-1|C 0.5853 0.328 -0.2475,1-1,2-1|C -1.7166 -0.4717 -0.3733,1-1|C 1.3371 1.6429 -0.0047,3-1|C -3.1223 -0.2237 0.1353,4-1|H 0.5992 0.1236 -1.3262,3-1|H -1.1268 1.443 -0.0497,1-1|H -1.714 -0.4014 -1.4671,4-1|H -1.4227 -1.4902 -0.0988,4-1|H 1.3569 1.9072 1.0592,5-1|H 2.3736 1.5802 -0.3542,5-1|H 0.8649 2.4699 -0.5477,5-1|H 0.7428 -1.6322 0.3287,2-1|H -3.1708 -0.3069 1.2264,6-1|H -3.4797 0.7722 -0.1484,6-1|H -3.8129 -0.9602 -0.2885,6-1|H 3.0961 -1.0066 0.5467,0-1',
  'N-[1-(ethylamino)vinyl]hydroxylamine|C4H10N2O|20726714|3d|17|16|O -1.9523 -1.5573 0.0221|N 0.5162 -0.1901 -0.0086|N -1.8918 -0.1812 -0.026,0-1|C 1.8558 0.3431 0.0067,1-1|C 2.89 -0.7699 -0.0027,3-1|C -0.689 0.5029 -0.0060,1-1,2-1|C -0.7289 1.8526 0.0144,5-2|H 2.0139 0.9815 -0.8699,3-1|H 2.0036 0.9567 0.9026,3-1|H 0.4101 -1.2006 -0.0255,1-1|H 2.7757 -1.4183 0.8725,4-1|H 2.7861 -1.3936 -0.8969,4-1|H 3.9014 -0.3524 0.0091,4-1|H -2.7703 0.3233 0.0021,2-1|H -1.6736 2.3886 0.0156,6-1|H 0.1699 2.4595 0.0303,6-1|H -2.5396 -1.7564 -0.7266,0-1',
  'N-[1-[1-(hydroxyamino)ethoxy]ethyl]hydroxylamine|C4H12N2O3|21881156|3d|21|20|O 0.1894 -0.0177 -0.595|O 2.5432 -1.2189 0.0043|O -3.1597 0.4557 0.6964|N 2.0079 -0.2948 0.9862,1-1|N -2.0426 0.7606 -0.1793,2-1|C 1.1413 0.6386 0.2555,0-1,3-1|C -1.0648 -0.3089 0.0401,0-1,4-1|C 1.9506 1.5949 -0.6214,5-1|C -1.5654 -1.6096 -0.5869,6-1|H 0.6122 1.2563 0.9919,5-1|H -0.9067 -0.4791 1.1131,6-1|H 2.4689 1.06 -1.425,7-1|H 1.2845 2.3167 -1.107,7-1|H 2.6898 2.1479 -0.0329,7-1|H -1.7206 -1.4936 -1.6659,8-1|H -2.5008 -1.9523 -0.1336,8-1|H -0.8164 -2.4002 -0.4641,8-1|H 1.4326 -0.9242 1.5441,3-1|H -1.7012 1.6232 0.2423,4-1|H 3.4866 -1.1657 0.2326,1-1|H -3.8889 0.5367 0.0585,2-1',
  'N-[2-(2-aminooxyethoxy)ethyl]hydroxylamine|C4H12N2O3|22931489|3d|21|20|O 0.3594 0.1372 -0.1362|O 3.0709 -0.3341 0.3685|O -3.7368 0.516 -0.4522|N -3.2175 -0.5421 0.3942,2-1|N 2.4566 -1.4654 -0.3077,1-1|C -0.9629 0.4075 0.3102,0-1|C 1.2448 1.2025 0.1808,0-1|C -1.8535 -0.7678 -0.0599,3-1,5-1|C 2.6391 0.8462 -0.2977,1-1,6-1|H -1.3166 1.3311 -0.1633,5-1|H -0.9582 0.5504 1.3978,5-1|H 1.2532 1.3462 1.2677,6-1|H 0.9088 2.1258 -0.3038,6-1|H -1.8183 -0.9513 -1.1412,7-1|H -1.4628 -1.6778 0.4106,7-1|H 3.3375 1.6495 -0.0427,8-1|H 2.6713 0.7072 -1.3858,8-1|H -3.8082 -1.3219 0.1083,3-1|H -4.094 1.1071 0.232,2-1|H 3.2802 -2.0274 -0.5168,4-1|H 1.9864 -1.9177 0.4749,4-1',
  'N-[2-(N\'-ketohydrazino)ethyl]nitrous amide|C2H6N4O2|20249813|3d|14|13|O 3.8237 -0.2072 0.4447|O -3.8186 0.2248 0.4467|N 1.835 -0.3297 -0.1346|N -1.8368 0.3239 -0.1598|N 2.9203 0.3891 -0.1503,0-2,2-1|N -2.9218 -0.3949 -0.1343,1-2,3-1|C 0.6071 0.4578 -0.1522,2-1|C -0.6089 -0.4638 -0.1602,3-1,6-1|H 0.566 1.1124 0.7294,6-1|H 0.5804 1.0991 -1.0439,6-1|H -0.5723 -1.1072 -1.0498,7-1|H -0.577 -1.1158 0.7238,7-1|H 1.8544 -0.9726 0.6551,2-1|H -1.8484 0.9953 0.6059,3-1',
  'N-[2-(dihydroxyamino)butyl]hydroxylamine|C4H12N2O3|18959039|3d|21|20|O -2.3186 0.4722 0.7546|O -1.0515 1.996 -0.4903|O 2.6319 0.7548 0.7775|N -1.3582 0.5897 -0.3239,0-1,1-1|N 2.299 -0.2081 -0.2541,2-1|C -0.1265 0.0141 0.2254,3-1|C -0.3618 -1.4563 0.6235,5-1|C 1.0112 0.226 -0.7867,4-1,5-1|C -0.7255 -2.3885 -0.5259,6-1|H 0.1252 0.5548 1.1501,5-1|H -1.1397 -1.5303 1.3935,6-1|H 0.5466 -1.8448 1.1012,6-1|H 0.8102 -0.3315 -1.7087,7-1|H 1.1069 1.2764 -1.0881,7-1|H 0.082 -2.457 -1.2603,8-1|H -0.9044 -3.3983 -0.1417,8-1|H -1.6358 -2.0624 -1.0377,8-1|H 3.0333 -0.02 -0.9355,4-1|H -3.0544 0.0621 0.2695,0-1|H -1.3565 2.1191 -1.4051,1-1|H 2.849 0.1442 1.5022,2-1',
  'N-[2-(dihydroxyamino)ethyl]hydroxylamine|C2H8N2O3|19817354|3d|15|14|O -2.3072 1.1032 -0.1738|O -1.859 -1.1926 -0.1024|O 2.6845 0.7898 0.1679|N -1.4318 0.0992 0.4019,0-1,1-1|N 2.1647 -0.4685 -0.3479,2-1|C -0.1401 0.3319 -0.2311,3-1|C 0.8889 -0.663 0.2854,4-1,5-1|H 0.1839 1.3537 0.0034,5-1|H -0.2212 0.2628 -1.3247,5-1|H 0.5682 -1.6891 0.072,6-1|H 0.9836 -0.5877 1.3766,6-1|H 2.848 -1.1229 0.0309,4-1|H -2.6866 1.4705 0.6424,0-1|H -2.0876 -1.6241 0.7381,1-1|H 2.9171 1.221 -0.6719,2-1',
  'N-[2-(dimethylamino)ethyl]hydroxylamine|C4H12N2O|21805409|3d|19|18|O 2.5269 -0.4523 0.7994|N -1.4458 0.0602 -0.2616|N 2.2612 0.4385 -0.3175,0-1|C -0.1229 0.437 0.2351,1-1|C 0.9361 0.0621 -0.7936,2-1,3-1|C -2.486 0.8286 0.4212,1-1|C -1.6694 -1.374 -0.083,1-1|H 0.0711 -0.0105 1.2185,3-1|H -0.0733 1.526 0.3745,3-1|H 0.7438 0.5943 -1.733,4-1|H 0.9301 -1.0078 -1.0282,4-1|H -2.3587 1.9014 0.2375,5-1|H -2.4812 0.6595 1.5042,5-1|H -3.4769 0.5635 0.0355,5-1|H -0.9614 -1.9746 -0.6616,6-1|H -2.6647 -1.6505 -0.4505,6-1|H -1.6034 -1.6778 0.9683,6-1|H 2.9674 0.1269 -0.9832,2-1|H 2.8095 0.2018 1.4608,0-1',
  'N-[2-(ethylamino)ethyl]hydroxylamine|C4H12N2O|22386270|3d|19|18|O -2.8362 -0.9239 0.3243|N 1.1211 0.3642 0.1848|N -2.5751 0.3518 -0.3138,0-1|C -0.1671 -0.0865 -0.3307,1-1|C -1.2888 0.7916 0.2158,2-1,3-1|C 2.2004 -0.4802 -0.3065,1-1|C 3.5458 -0.017 0.2261,5-1|H -0.1665 -0.0358 -1.4269,3-1|H -0.3306 -1.1327 -0.0441,3-1|H -1.3019 0.7779 1.313,4-1|H -1.1264 1.8316 -0.0907,4-1|H 1.1094 0.3495 1.2043,1-1|H 2.0418 -1.5215 -0.0020,5-1|H 2.2321 -0.4529 -1.402,5-1|H 3.7589 1.0126 -0.0807,6-1|H 3.5755 -0.0618 1.32,6-1|H 4.3461 -0.6567 -0.1595,6-1|H -3.3215 0.9207 0.0838,2-1|H -3.0601 -1.4526 -0.4602,0-1',
  'N-[2-(hydroxyamino)-1-methyl-ethyl]-N-methyl-hydroxylamine|C4H12N2O2|18004294|3d|20|19|O 2.4124 0.5307 -0.3863|O -2.553 -0.5155 -0.8862|N 1.4365 -0.2492 0.3525,0-1|N -2.2923 0.1227 0.3893,1-1|C 0.1419 0.268 -0.0994,2-1|C -0.9624 -0.3334 0.7829,3-1,4-1|C 0.183 1.7953 -0.0502,4-1|C 1.6338 -1.6186 -0.1026,2-1|H -0.0333 -0.012 -1.1477,4-1|H -0.8001 -0.0348 1.8263,5-1|H -0.9507 -1.4288 0.7675,5-1|H 0.4731 2.1591 0.9426,6-1|H 0.8664 2.2271 -0.7897,6-1|H -0.8015 2.2205 -0.2746,6-1|H 2.6548 -1.941 0.1336,7-1|H 1.4939 -1.7323 -1.184,7-1|H 0.9712 -2.3203 0.4121,7-1|H -2.996 -0.3251 0.975,3-1|H 2.926 0.8923 0.356,0-1|H -2.8339 0.2611 -1.3992,1-1',
  'N-[2-(hydroxyamino)-1-methyl-ethyl]hydroxylamine|C3H10N2O2|21652835|3d|17|16|O 1.9511 -1.3587 0.163|O -2.186 -0.7259 0.7358|N 1.8389 0.0612 -0.1004,0-1|N -1.8884 -0.0141 -0.4917,1-1|C 0.4537 0.4034 0.2336,2-1|C -0.4816 -0.2914 -0.7674,3-1,4-1|C 0.3124 1.9255 0.227,4-1|H 0.24 0.0533 1.2523,4-1|H -0.3282 -1.3778 -0.7788,5-1|H -0.2617 0.0636 -1.7821,5-1|H 0.4984 2.3409 -0.7699,6-1|H -0.692 2.231 0.538,6-1|H 1.0215 2.3885 0.9227,6-1|H 2.4705 0.4406 0.604,2-1|H -2.4741 -0.5212 -1.154,3-1|H 2.3583 -1.6454 -0.6719,0-1|H -2.607 -0.0083 1.2388,1-1',
  'N-[2-(hydroxyamino)-1-methyl-propyl]hydroxylamine|C4H12N2O2|5232174|3d|20|19|O 1.9967 -1.257 -0.6145|O -1.965 -1.344 0.473|N 1.8839 -0.017 0.1251,0-1|N -1.8774 -0.0222 -0.1119,1-1|C 0.4938 0.0248 0.5899,2-1|C -0.4981 0.0887 -0.5983,3-1,4-1|C 0.352 1.1743 1.5907,4-1|C -0.3861 1.3524 -1.4541,5-1|H 0.3205 -0.9011 1.1552,4-1|H -0.318 -0.7628 -1.2684,5-1|H -0.6638 1.2279 1.995,6-1|H 0.5894 2.1426 1.1372,6-1|H 1.0306 1.0345 2.4403,6-1|H -1.0695 1.3031 -2.3097,7-1|H -0.6349 2.2552 -0.8862,7-1|H 0.6262 1.4708 -1.8536,7-1|H 2.5094 -0.1976 0.9095,2-1|H -2.5186 -0.1124 -0.8991,3-1|H 2.4052 -0.9209 -1.4301,0-1|H -2.3598 -1.1141 1.3311,1-1',
  'N-[2-(hydroxyamino)-2-keto-1-methyl-ethylidene]formamide|C4H6N2O3|20651858|3d|15|14|O 1.287 -1.2382 0.938|O 3.3171 -0.1488 -0.5835|O -3.4894 -0.5904 -0.2244|N 2.022 0.385 -0.5704,1-1|N -1.1962 -0.4027 -0.2481|C -0.2425 0.362 0.1785,4-2|C -0.348 1.7987 0.6039,5-1|C 1.1231 -0.2584 0.2288,0-2,3-1,5-1|C -2.4732 0.0928 -0.3228,2-2,4-1|H -0.4484 2.4331 -0.2808,6-1|H 0.5436 2.1028 1.1595,6-1|H -1.2143 1.9384 1.2561,6-1|H 1.8687 1.239 -1.0944,3-1|H -2.5808 1.1733 -0.5178,8-1|H 3.2764 -0.679 -1.3974,1-1',
  'N-[2-(hydroxyamino)-2-keto-ethyl]-N-methyl-formamide|C4H8N2O3|21570019|3d|17|16|O -0.9346 1.1803 0.5287|O -3.4491 0.2188 0.3153|O 3.157 0.8038 0.1343|N 1.2033 -0.4584 -0.1467|N -2.369 -0.4306 -0.2975,1-1|C -0.0532 -0.5847 -0.8653,3-1|C 1.5102 -1.472 0.8484,3-1|C -1.1395 0.155 -0.1166,0-2,4-1,5-1|C 2.0751 0.5879 -0.4004,2-2,3-1|H -0.2938 -1.6449 -0.9944,5-1|H 0.0393 -0.1232 -1.8548,5-1|H 0.7134 -1.4886 1.5974,6-1|H 2.4622 -1.2635 1.3434,6-1|H 1.571 -2.4457 0.3538,6-1|H 1.6868 1.2655 -1.179,8-1|H -2.5562 -1.3261 -0.7337,4-1|H -3.7775 0.7478 -0.4314,1-1',
  'N-[2-(hydroxyamino)butyl]hydroxylamine|C4H12N2O2|20391232|3d|20|19|O 2.2475 -1.3916 0.3895|O -2.5913 -0.7473 0.6275|N 1.35 -0.9067 -0.6384,0-1|N -2.1447 0.3607 -0.1944,1-1|C 0.2319 -0.2977 0.0891,2-1|C 0.6935 1.003 0.7752,4-1|C -0.9497 -0.1231 -0.8788,3-1,4-1|C 1.1629 2.1027 -0.1698,5-1|H -0.0768 -0.9971 0.8786,4-1|H 1.5038 0.7849 1.4824,5-1|H -0.1273 1.3995 1.3858,5-1|H -0.6925 0.5832 -1.6763,6-1|H -1.178 -1.0746 -1.3779,6-1|H 0.3541 2.4457 -0.8212,7-1|H 1.5066 2.9668 0.4085,7-1|H 1.9965 1.7691 -0.7949,7-1|H 1.0535 -1.7854 -1.0615,2-1|H -2.9154 0.4286 -0.8578,3-1|H 3.0814 -1.0091 0.0679,0-1|H -2.6973 -0.2845 1.4758,1-1',
  'N-[2-(hydroxyamino)ethyl]-N-methyl-nitrous amide|C3H9N3O2|10034626|3d|17|16|O 3.0709 0.4243 -0.5356|O -2.4511 -1.1741 -0.4305|N -1.0654 0.3932 -0.1628|N 2.5063 -0.5077 0.4213,0-1|N -1.6737 -0.6483 0.3751,1-2,2-1|C 0.3165 0.5751 0.2679,2-1|C 1.1202 -0.6954 0.0070,3-1,5-1|C -1.8237 1.6327 0.0574,2-1|H 0.368 0.8347 1.3352,5-1|H 0.7567 1.4114 -0.2902,5-1|H 1.0755 -0.9812 -1.0518,6-1|H 0.7282 -1.5386 0.5868,6-1|H -1.8912 1.8956 1.1206,7-1|H -2.8429 1.5513 -0.3408,7-1|H -1.3543 2.4696 -0.4731,7-1|H 3.0439 -1.3473 0.2094,3-1|H 3.4762 1.0591 0.0792,0-1',
  'N-[2-(hydroxyamino)ethyl]hydroxylamine|C2H8N2O2|272983|3d|14|13|O 2.086 0.8814 0.3326|O -2.0859 0.8815 -0.3324|N 1.8511 -0.4363 -0.2256,0-1|N -1.8511 -0.4363 0.2254,1-1|C 0.4463 -0.4451 -0.6187,2-1|C -0.4463 -0.4453 0.6187,3-1,4-1|H 0.2392 0.4117 -1.2716,4-1|H 0.2574 -1.3495 -1.2092,4-1|H -0.2575 -1.3499 1.2089,5-1|H -0.2392 0.4112 1.2719,5-1|H 2.4394 -0.3994 -1.0571,2-1|H -2.4395 -0.3997 1.0569,3-1|H 2.5214 0.6279 1.164,0-1|H -2.5211 0.6282 -1.164,1-1',
  'N-[2-(methylamino)ethyl]formamide|C4H10N2O|18445434|3d|17|16|O 2.3752 -1.1643 -0.2761|N -2.1536 0.0338 -0.4588|N 1.3904 0.8857 0.2718|C -0.9277 0.1175 0.3244,1-1|C 0.1788 0.7679 -0.4929,2-1,3-1|C -3.2322 -0.5527 0.3245,1-1|C 2.3691 -0.0878 0.3071,0-2,2-1|H -0.6106 -0.883 0.6447,3-1|H -1.0987 0.7107 1.2316,3-1|H -0.1084 1.7796 -0.8003,4-1|H 0.3862 0.1832 -1.3968,4-1|H -1.9911 -0.5334 -1.2904,1-1|H 1.5286 1.7284 0.8219,2-1|H -3.4578 0.0549 1.2069,5-1|H -2.9896 -1.5718 0.643,5-1|H -4.1408 -0.5979 -0.2838,5-1|H 3.2009 0.2238 0.9602,6-1',
  'N-[2-(methylamino)ethyl]hydroxylamine|C3H10N2O|17933593|3d|16|15|O -2.2578 -0.9234 0.2556|N 1.6932 0.3588 0.2898|N -1.9648 0.3513 -0.3716,0-1|C 0.4398 -0.0791 -0.2615,1-1|C -0.7093 0.794 0.2206,2-1,3-1|C 2.799 -0.5017 -0.133,1-1|H 0.4829 -0.0422 -1.3577,3-1|H 0.2584 -1.1237 0.0217,3-1|H -0.7787 0.7853 1.3158,4-1|H -0.5343 1.8338 -0.0803,4-1|H 1.6454 0.363 1.3083,1-1|H -2.7317 0.9201 -0.015,2-1|H 2.906 -0.4997 -1.2225,5-1|H 2.66 -1.5307 0.214,5-1|H 3.7342 -0.1245 0.2919,5-1|H -2.4403 -1.4542 -0.5382,0-1',
  'N-[2-[hydroxy(methyl)amino]ethyl]-N-methyl-hydroxylamine|C4H12N2O2|14088510|3d|20|19|O 1.8883 -0.9101 0.9764|O -1.8725 0.9033 0.9799|N 1.8433 -0.2634 -0.324,0-1|N -1.8486 0.2657 -0.3255,1-1|C 0.5894 0.4822 -0.3202,2-1|C -0.5947 -0.4797 -0.3473,3-1,4-1|C 2.9894 0.6389 -0.3251,2-1|C -2.9946 -0.6369 -0.3141,3-1|H 0.5445 1.1466 0.5529,4-1|H 0.544 1.1204 -1.2125,4-1|H -0.5449 -1.0792 -1.2656,5-1|H -0.5518 -1.1797 0.4977,5-1|H 3.0167 1.2238 -1.2509,6-1|H 3.9202 0.0628 -0.2834,6-1|H 2.9793 1.3329 0.5234,6-1|H -3.0347 -1.218 -1.2418,7-1|H -3.9246 -0.061 -0.2571,7-1|H -2.9729 -1.3344 0.5313,7-1|H 1.9657 -1.837 0.6928,0-1|H -1.9573 1.8319 0.704,1-1',
  'N-[2-amino-1-(2-aminoethylamino)ethyl]hydroxylamine|C4H14N4O|23167580|3d|23|22|O 2.459 1.855 0.3765|N -0.3281 -0.3511 -0.4158|N 1.3482 1.3847 -0.4322,0-1|N 1.6902 -2.2859 0.3206|N -3.9191 0.31 0.3308|C 0.9627 0.0861 0.1358,1-1,2-1|C -1.4735 0.2633 0.2399,1-1|C 2.0321 -0.9697 -0.217,3-1,5-1|C -2.7714 -0.2924 -0.3386,4-1,6-1|H 0.8913 0.156 1.23,5-1|H -0.3488 -0.1729 -1.419,1-1|H -1.4544 1.3521 0.1116,6-1|H -1.4404 0.0531 1.3163,6-1|H 2.1503 -1.0507 -1.305,7-1|H 3.0056 -0.6789 0.1938,7-1|H -2.8119 -1.3806 -0.2135,8-1|H -2.8337 -0.0779 -1.4114,8-1|H 0.6435 2.0824 -0.2,2-1|H 2.3819 -2.967 0.0105,3-1|H 0.7965 -2.5883 -0.0649,3-1|H -3.8913 0.0896 1.3255,4-1|H -4.7768 -0.1058 -0.0299,4-1|H 3.0855 2.0835 -0.3309,0-1',
  'N-[2-aminoethyl(ethyl)amino]-N-hydroxy-nitrous amide|C4H12N4O2|374799|3d|22|21|O 1.3313 0.2213 -1.4925|O 2.732 1.3053 0.3667|N -0.1039 -0.5668 0.311|N 0.896 0.3886 -0.1126,0-1,2-1|N -2.9714 1.7824 -0.1285|N 1.885 0.4855 0.7413,1-2,3-1|C -1.413 -0.105 -0.1487,2-1|C 0.1791 -1.9166 -0.1845,2-1|C -1.673 1.3151 0.3448,4-1,6-1|C -0.8621 -2.9098 0.303,7-1|H -2.2128 -0.7357 0.2558,6-1|H -1.4852 -0.1419 -1.2448,6-1|H 0.2166 -1.9633 -1.2803,7-1|H 1.1571 -2.2466 0.188,7-1|H -0.9258 2.0298 -0.0154,8-1|H -1.6636 1.3458 1.4404,8-1|H -1.0311 -2.8226 1.3818,9-1|H -1.8191 -2.8021 -0.2165,9-1|H -0.5132 -3.9304 0.109,9-1|H -2.9804 1.7987 -1.1476,4-1|H -3.1159 2.7449 0.174,4-1|H 0.9697 1.0392 -1.8743,0-1',
  'N-[2-aminoethyl(methyl)amino]-N-hydroxy-nitrous amide|C3H10N4O2|9989317|3d|19|18|O 1.2282 -0.1296 -1.4628|O 2.4516 1.426 0.1733|N -0.0556 -0.8478 0.4787|N 0.7796 0.1752 -0.111,0-1,2-1|N -3.2586 0.9371 -0.2214|N 1.7458 0.5517 0.69,1-2,3-1|C -1.4235 -0.6684 -0.0063,2-1|C -1.9004 0.7527 0.2782,4-1,6-1|C 0.4329 -2.1969 0.1812,2-1|H -2.0867 -1.3794 0.5032,6-1|H -1.4911 -0.8765 -1.0834,6-1|H -1.2764 1.5115 -0.205,7-1|H -1.8901 0.9492 1.3564,7-1|H 0.3925 -2.4429 -0.8863,8-1|H -0.1715 -2.9378 0.7171,8-1|H 1.464 -2.3298 0.5282,8-1|H -3.2755 0.7981 -1.231,4-1|H -3.5509 1.9002 -0.0606,4-1|H 0.7411 0.5557 -1.9511,0-1',
  'N-[2-chloro-1-(chloromethyl)ethyl]nitramide|C3H6Cl2N2O2|22497269|3d|15|14|Cl 3.0615 1.2635 -0.276|Cl 1.2983 -2.3544 0.2545|O -2.0748 1.3696 -0.4215|O -2.6633 -0.7154 0.0271|N -0.6886 0.0878 0.6828|N -1.8952 0.2511 0.0679,2-1,3-2,4-1|C 0.4965 0.2732 -0.1615,4-1|C 1.62 0.8704 0.6943,0-1,6-1|C 0.8457 -1.0459 -0.8675,1-1,6-1|H 0.2875 1.0104 -0.9493,6-1|H 1.935 0.1958 1.4964,7-1|H 1.2921 1.8068 1.1588,7-1|H -0.0013 -1.4081 -1.4603,8-1|H 1.6831 -0.9125 -1.5589,8-1|H -0.681 -0.8469 1.0892,4-1',
  'N-[3-(hydroxyamino)-2-[(hydroxyamino)methyl]propyl]hydroxylamine|C4H13N3O3|18625293|3d|23|22|O 0.3263 2.511 1.1167|O -2.3876 -0.967 1.1579|O 2.1306 -1.4255 1.1453|N 0.4771 2.4211 -0.3225,0-1|N -2.401 -0.7844 -0.2805,1-1|N 1.9141 -1.6393 -0.2723,2-1|C 0.0027 -0.0358 -0.2933|C -0.4488 1.3731 -0.7429,3-1,6-1|C -1.0448 -1.0924 -0.7221,4-1,6-1|C 1.4313 -0.3608 -0.7862,5-1,6-1|H 0.0247 -0.0315 0.8057,6-1|H -1.4505 1.6112 -0.3665,7-1|H -0.5111 1.3957 -1.8376,7-1|H -0.7578 -2.0863 -0.3579,8-1|H -1.0541 -1.1549 -1.817,8-1|H 2.1389 0.4283 -0.5068,9-1|H 1.4301 -0.4087 -1.8815,9-1|H 0.1189 3.3309 -0.6101,3-1|H -3.0321 -1.5332 -0.5627,4-1|H 2.8694 -1.7977 -0.5904,5-1|H 1.2614 2.466 1.3786,0-1|H -2.7922 -0.1259 1.4297,1-1|H 1.6492 -2.1929 1.498,2-1',
  'N-[3-(hydroxyamino)propyl]-N-methyl-nitrous amide|C4H11N3O2|10057552|3d|20|19|O 3.4391 0.2416 -1.0675|O -2.752 1.5065 -0.243|N -1.6292 -0.2787 -0.2017|N 3.2165 0.4285 0.3533,0-1|N -2.2375 0.6615 0.4992,1-2,2-1|C 0.8063 0.0773 0.0777|C -0.4084 -0.7933 0.4066,2-1,5-1|C 2.104 -0.4531 0.6899,3-1,5-1|C -2.5389 -1.3903 -0.5145,2-1|H 0.6336 1.0995 0.4403,5-1|H 0.9035 0.1427 -1.0139,5-1|H -0.5151 -0.9132 1.4941,6-1|H -0.1817 -1.7959 0.0173,6-1|H 2.3038 -1.4764 0.35,7-1|H 2.004 -0.4882 1.7805,7-1|H -3.4439 -1.034 -1.023,8-1|H -2.8451 -1.9397 0.3847,8-1|H -2.0626 -2.0961 -1.2052,8-1|H 4.0819 0.0478 0.7339,3-1|H 3.4573 1.1715 -1.3503,0-1',
  'N-[3-aminopropyl(methyl)amino]-N-hydroxy-nitrous amide|C4H12N4O2|10419337|3d|22|21|O 1.7022 0.0555 -1.4541|O 2.443 1.9067 0.1628|N 0.6052 -0.9373 0.4818|N 1.1607 0.2579 -0.1172,0-1,2-1|N -3.8637 1.0918 0.0329|N 1.9777 0.889 0.6896,1-2,3-1|C -0.7488 -1.1284 -0.024,2-1|C -1.6409 0.0831 0.2555,6-1|C -3.073 -0.1011 -0.2496,4-1,7-1|C 1.4376 -2.1171 0.2222,2-1|H -0.745 -1.3341 -1.1033,6-1|H -1.1961 -2.0037 0.4644,6-1|H -1.2337 0.984 -0.2207,7-1|H -1.6591 0.2758 1.3368,7-1|H -3.5355 -0.9686 0.2336,8-1|H -3.0699 -0.2813 -1.3298,8-1|H 1.4819 -2.385 -0.8399,9-1|H 1.0391 -2.9803 0.7677,9-1|H 2.4608 -1.9672 0.5853,9-1|H -3.896 1.252 1.0389,4-1|H -4.8266 0.9361 -0.2626,4-1|H 1.0638 0.5807 -1.9661,0-1',
  'N-[4-(hydroxyamino)buta-1,3-dienyl]hydroxylamine|C4H8N2O2|4624950|3d|16|15|O 4.1859 -0.3026 0.0241|O -4.1858 0.3029 0.024|N 3.0305 0.45 -0.0081,0-1|N -3.0306 -0.4499 -0.0081,1-1|C 0.6129 0.3821 -0.0080|C -0.613 -0.3824 -0.0080,4-1|C 1.828 -0.181 -0.0080,2-1,4-2|C -1.828 0.1809 -0.0080,3-1,5-2|H 0.5293 1.4663 -0.0071,4-1|H -0.5294 -1.4665 -0.0072,5-1|H 1.9304 -1.2627 -0.0103,6-1|H -1.9302 1.2626 -0.0103,7-1|H 3.1064 1.4588 0.0274,2-1|H -3.1065 -1.4586 0.0274,3-1|H 4.7109 0.1097 -0.6828,0-1|H -4.7109 -0.1094 -0.6828,1-1',
  'N-[4-(hydroxyamino)butyl]hydroxylamine|C4H12N2O2|20567327|3d|20|19|O -3.2805 -0.9697 0.4798|O 3.284 -0.9969 -0.4412|N -3.1219 0.3306 -0.143,0-1|N 3.1329 0.3374 0.1068,1-1|C -0.7148 0.3248 0.324|C 0.684 0.3112 -0.3012,4-1|C -1.7982 0.3087 -0.7543,2-1,4-1|C 1.8145 0.3539 0.7291,3-1,5-1|H -0.8247 1.2202 0.9488,4-1|H -0.8128 -0.5442 0.9859,4-1|H 0.7789 -0.5895 -0.9208,5-1|H 0.783 1.17 -0.9779,5-1|H -1.688 -0.5682 -1.4038,6-1|H -1.6946 1.1955 -1.3896,6-1|H 1.7249 1.2746 1.3168,7-1|H 1.7164 -0.4808 1.4341,7-1|H -3.8353 0.2826 -0.8694,2-1|H 3.8526 0.3303 0.8284,3-1|H -3.5734 -0.6892 1.3633,0-1|H 3.5679 -0.7685 -1.3424,1-1',
  'N-[N\'-(dihydroxyamino)amidino]-N-methyl-acetamide|C4H10N4O3|3778405|3d|21|20|O -2.4896 -1.3203 -0.5468|O 2.8796 -0.4583 1.255|O 3.4754 0.5489 -0.7603|N -1.0774 0.4937 -0.0676|N 0.1534 -1.5901 -0.0992|N 1.2762 0.5038 -0.102|N 2.4245 -0.2046 -0.1024,1-1,2-1,5-1|C 0.1784 -0.206 -0.0817,3-1,4-1,5-2|C -1.0294 1.9586 -0.077,3-1|C -2.3139 -0.2058 -0.0453,0-2,3-1|C -3.4772 0.4801 0.6273,9-1|H -0.305 2.3055 -0.82,8-1|H -0.7131 2.2994 0.9136,8-1|H -2.005 2.3861 -0.3181,8-1|H -4.007 1.0988 -0.1013,10-1|H -3.1368 1.0983 1.4623,10-1|H -4.1629 -0.2747 1.0233,10-1|H -0.7105 -2.1191 -0.0824,4-1|H 1.0166 -2.1223 -0.123,4-1|H 2.8793 -1.4302 1.2425,1-1|H 3.6831 -0.0673 -1.4827,2-1',
  'N-[[hydroxy(methyl)amino]methyl]-N-methyl-hydroxylamine|C3H10N2O2|11073362|3d|17|16|O 1.4943 -0.8906 -0.9498|O -1.4659 -0.7558 1.0657|N 1.1858 -0.1484 0.2629,0-1|N -1.194 -0.1884 -0.246,1-1|C -0.0022 0.6561 -0.0651,2-1,3-1|C 2.3535 0.7032 0.4689,2-1|C -2.3715 0.6239 -0.5365,3-1|H 0.1766 1.2309 -0.9839,4-1|H -0.18 1.3788 0.7428,4-1|H 2.5684 1.3371 -0.3991,5-1|H 3.2368 0.0872 0.67,5-1|H 2.2081 1.3484 1.342,5-1|H -3.2554 -0.0163 -0.6304,6-1|H -2.251 1.1451 -1.4923,6-1|H -2.57 1.3692 0.2424,6-1|H 1.4295 -1.7968 -0.6032,0-1|H -1.4049 -1.7012 0.8465,1-1',
  'N-[[methyl(nitro)amino]methyl]acetamide|C4H9N3O3|355182|3d|19|18|O -2.9214 -0.4431 0.9602|O 3.0923 -0.1648 -0.6511|O 1.5929 -1.657 -0.0411|N 1.2979 0.4978 0.5259|N -1.0039 0.2353 -0.1723|N 2.0347 -0.5038 -0.1069,1-1,2-2,3-1|C -0.0715 0.1665 0.9423,3-1,4-1|C 1.4082 1.8481 -0.0288,3-1|C -2.3486 -0.0766 -0.0624,0-2,4-1|C -3.0805 0.0977 -1.3658,8-1|H -0.4156 0.8853 1.6964,6-1|H -0.1534 -0.818 1.4187,6-1|H -0.6396 0.5051 -1.0805,4-1|H 1.0559 1.9018 -1.0647,7-1|H 2.4471 2.1971 -0.0055,7-1|H 0.8371 2.5681 0.5686,7-1|H -2.5933 -0.4884 -2.1503,9-1|H -4.1129 -0.2465 -1.2586,9-1|H -3.0831 1.1543 -1.6476,9-1',
  'N-[[methyl(nitroso)amino]methyl]acetamide|C4H9N3O2|43057|3d|18|17|O -2.5593 1.086 0.6389|O 3.4526 0.1063 -0.5818|N 1.4343 -0.1825 -0.0484|N -0.9342 -0.1984 -0.4172|N 2.5095 0.5703 0.0701,1-2,2-1|C 0.2071 0.6251 -0.0571,2-1,3-1|C 1.3489 -1.2377 0.9757,2-1|C -2.2268 0.1119 -0.0314,0-2,3-1|C -3.2322 -0.8808 -0.5487,7-1|H 0.0194 1.1116 0.9091,5-1|H 0.2597 1.4088 -0.8238,5-1|H -0.7713 -0.992 -1.0298,3-1|H 1.2095 -0.8241 1.9823,6-1|H 2.2618 -1.8469 0.9844,6-1|H 0.5284 -1.9338 0.7702,6-1|H -3.4073 -0.6994 -1.6125,8-1|H -2.8682 -1.9028 -0.4085,8-1|H -4.1732 -0.7687 -0.0032,8-1',
  'N-[[methyl(nitroso)amino]methyl]carbamic acid methyl ester|C4H9N3O3|51110|3d|19|18|O -2.6619 0.422 -0.6495|O -1.9648 -0.9801 1.0322|O 3.4572 -0.8888 -0.6859|N 1.8923 0.3918 -0.0925|N -0.4611 0.0553 -0.3953|N 3.0371 -0.1742 0.2323,2-2,3-1|C 0.7536 -0.4953 0.1796,3-1,4-1|C 1.6898 1.7015 0.551,3-1|C -1.7196 -0.2378 0.0867,0-1,1-2,4-1|C -4.0224 0.2057 -0.2586,0-1|H 0.6052 -0.6666 1.254,6-1|H 0.8852 -1.4741 -0.2997,6-1|H -0.3821 0.6469 -1.2165,4-1|H 1.5784 1.6135 1.6389,7-1|H 0.8093 2.2163 0.1515,7-1|H 2.5418 2.3635 0.3506,7-1|H -4.6641 0.7879 -0.9253,9-1|H -4.1801 0.5484 0.7684,9-1|H -4.281 -0.8528 -0.3579,9-1',
  'N-[amidino(methyl)amino]formamide|C3H8N4O|430799|3d|16|15|O -2.0166 -0.3405 -1.1087|N 0.1905 0.5657 0.3629|N -0.9148 -0.0418 0.9302,1-1|N 1.1253 -1.5843 0.3626|N 2.2674 0.1341 -0.717|C 0.0559 1.9822 0.0852,1-1|C 1.2325 -0.2688 -0.0241,1-1,3-1,4-2|C -1.9403 -0.4467 0.1089,0-2,2-1|H -0.3022 2.1359 -0.9376,5-1|H 1.0207 2.4882 0.1928,5-1|H -0.6462 2.4624 0.7757,5-1|H -0.9038 -0.1469 1.9386,2-1|H 1.8377 -2.2653 0.1228,3-1|H 0.3403 -1.9106 0.9152,3-1|H -2.7475 -0.9094 0.7002,7-1|H 2.8883 -0.6676 -0.8729,4-1',
  'N-[amino(chloro)amino]-N-chloro-hydroxylamine|Cl2H3N3O|19063546|3d|9|8|Cl 1.1763 1.432 -0.5197|Cl -1.9782 0.5075 0.7579|O -0.7947 -0.6389 -1.3271|N 0.6297 0.0821 0.4749,0-1|N -0.6475 -0.4387 0.1037,1-1,2-1,3-1|N 1.6144 -0.9441 0.5104,3-1|H 1.7055 -1.3458 -0.4217,5-1|H 1.2845 -1.6974 1.1118,5-1|H -0.8924 -1.6059 -1.3418,2-1',
  'N-[amino(formyl)amino]formamide|C2H5N3O2|21161192|3d|12|11|O 1.5945 -1.4737 7.0E-4|O -1.9278 -0.4888 0.829|N 0.4996 0.5814 -0.1176|N -0.5171 0.1374 -0.9255,2-1|N 0.5261 1.8977 0.2897,2-1|C 1.4894 -0.2851 0.2846,0-2,2-1|C -1.6648 -0.369 -0.361,1-2,3-1|H -0.3738 0.2093 -1.927,3-1|H 2.2372 0.2081 0.9294,5-1|H 0.3426 2.4653 -0.5366,4-1|H -0.2741 2.0327 0.9062,4-1|H -2.3764 -0.6777 -1.1444,6-1',
  'N-[amino(hydrazino)methylene]acetamide|C3H8N4O|10351681|3d|16|15|O -1.9298 -0.908 0.5174|N 2.1176 -0.0827 -0.1262|N -0.1595 0.5308 0.0714|N 0.5573 -1.7267 -0.3182|N 2.5339 1.1705 0.275,1-1|C 0.7659 -0.3785 -0.1061,1-1,2-2,3-1|C -1.4838 0.156 0.0939,0-2,2-1|C -2.4016 1.2387 -0.4073,6-1|H 2.8143 -0.8171 -0.1981,1-1|H -2.0751 1.5741 -1.3954,7-1|H -2.3958 2.0779 0.293,7-1|H -3.42 0.849 -0.4915,7-1|H 1.3354 -2.3633 -0.4526,3-1|H -0.3739 -2.1266 -0.3482,3-1|H 3.4293 1.3707 -0.1684,4-1|H 2.716 1.1454 1.2775,4-1',
  'N-[amino(methoxy)methylene]acetamide|C4H8N2O2|10103148|3d|16|15|O 1.1572 -0.7255 0.2915|O -1.371 -1.1074 0.722|N -0.4478 0.9221 0.048|N 1.921 1.3803 0.1253|C 0.8028 0.5885 0.1419,0-1,2-2,3-1|C -1.4172 -0.0547 0.0893,1-2,2-1|C -2.6407 0.316 -0.7065,5-1|C 1.9957 -1.3192 -0.7114,0-1|H -3.3328 -0.5303 -0.7346,6-1|H -2.3544 0.5657 -1.7319,6-1|H -3.1384 1.1694 -0.2388,6-1|H 1.6018 -2.3136 -0.9377,7-1|H 3.0086 -1.4207 -0.3129,7-1|H 2.0085 -0.7267 -1.6317,7-1|H 2.8516 0.9945 0.2406,3-1|H 1.8469 2.3868 0.023,3-1',
  'N-[amino(nitramido)methylene]acetamide|C3H6N4O3|4520845|3d|16|15|O 2.7409 0.6246 -0.5235|O -3.4175 -0.0908 -0.0028|O -1.6926 -1.4441 -0.195|N -1.4064 0.773 0.1022|N 0.6944 -0.3749 -0.0642|N 0.5098 1.9847 0.2711|N -2.2064 -0.3316 -0.0422,1-1,2-2,3-1|C -0.0114 0.7164 0.0869,3-1,4-2,5-1|C 2.0685 -0.3042 -0.0812,0-2,4-1|C 2.7208 -1.553 0.4488,8-1|H -1.8157 1.6955 0.2294,3-1|H 3.7989 -1.395 0.5415,9-1|H 2.3182 -1.7912 1.4371,9-1|H 2.5376 -2.3827 -0.239,9-1|H 1.5091 2.1537 0.3007,5-1|H -0.0933 2.7921 0.3846,5-1',
  'N-[amino-(2-methoxyethylamino)methyl]nitramide|C4H12N4O3|20747508|3d|23|22|O 3.742 0.6371 -0.4066|O -3.1021 0.3179 -1.176|O -3.5857 1.2284 0.7812|N 0.4787 -0.8812 0.3756|N -1.5471 0.419 0.3714|N -1.6159 -1.9728 0.1493|N -2.8289 0.6858 -0.0301,1-1,2-2,4-1|C -0.8733 -0.756 -0.1864,3-1,4-1,5-1|C 1.4473 -0.0311 -0.3097,3-1|C 2.8304 -0.1935 0.3004,0-1,8-1|C 5.0545 0.5464 0.1307,0-1|H -0.8072 -0.6924 -1.28,7-1|H 1.4964 -0.2791 -1.3775,8-1|H 1.1542 1.0241 -0.2469,8-1|H 0.7791 -1.8517 0.2833,3-1|H 3.1596 -1.2372 0.2271,9-1|H 2.8143 0.0973 1.358,9-1|H -1.5236 0.4237 1.3887,4-1|H -2.5327 -1.9448 -0.2944,5-1|H -1.1358 -2.7783 -0.25,5-1|H 5.7102 1.2003 -0.4505,10-1|H 5.4296 -0.4789 0.0569,10-1|H 5.0661 0.8782 1.1734,10-1',
  'N-[amino-(3-hydroxypropylamino)methyl]nitramide|C4H12N4O3|24184521|3d|23|22|O 4.9883 0.5301 -0.0872|O -3.3005 0.1932 0.835|O -2.8451 2.0064 -0.3474|N 0.4126 -1.046 -0.3187|N -1.662 0.1352 -0.6258|N -1.6443 -2.1993 -0.0559|N -2.6744 0.8284 -0.0179,1-1,2-2,4-1|C 1.2988 -0.0573 0.2875,3-1|C 2.7251 -0.2428 -0.2202,7-1|C -0.9773 -0.9101 0.1385,3-1,4-1,5-1|C 3.6785 0.7622 0.4121,0-1,8-1|H 0.9654 0.9587 0.0468,7-1|H 1.2888 -0.162 1.3793,7-1|H 3.0809 -1.2589 -0.0053,8-1|H 2.7605 -0.1382 -1.3123,8-1|H -0.9717 -0.6901 1.2143,9-1|H 0.7463 -1.9765 -0.0673,3-1|H 3.6972 0.6516 1.501,10-1|H 3.3871 1.7875 0.1628,10-1|H -1.0127 0.8159 -1.0128,4-1|H -2.5999 -2.1364 0.2923,5-1|H -1.1803 -2.9063 0.5128,5-1|H 5.5734 1.1838 0.3321,0-1',
  'N-[amino-(cyanoamino)methylene]acetamide|C4H6N4O|245981|3d|15|14|O 2.4875 0.4579 -0.533|N 0.3614 -0.3631 -0.0605|N -1.676 0.8422 0.1058|N 0.319 2.0203 0.2641|N -2.9268 -1.3068 -0.1742|C -0.2416 0.7795 0.0927,1-2,2-1,3-1|C 1.7371 -0.4087 -0.0895,0-2,1-1|C 2.282 -1.7087 0.4396,6-1|C -2.3425 -0.3125 -0.045,2-1,4-3|H 1.8794 -1.9008 1.438,7-1|H 2.0092 -2.5232 -0.2364,7-1|H 3.3718 -1.6507 0.5092,7-1|H -2.1249 1.7438 0.2278,2-1|H -0.2574 2.8473 0.3761,3-1|H 1.3239 2.1544 0.2853,3-1',
  'N-[amino-(cyanoamino)methylene]formamide|C3H4N4O|19422642|3d|12|11|O -2.7563 1.2503 -0.1923|N 1.4027 -0.8173 -0.0568|N -0.5586 -2.0605 -0.0463|N -0.662 0.3407 0.102|N 2.598 1.38 0.0103|C -0.0317 -0.7937 0.0102,1-1,2-1,3-2|C -2.0312 0.337 0.1936,0-2,3-1|C 2.0392 0.3635 -0.0206,1-1,4-3|H 1.874 -1.7127 -0.1295,1-1|H -1.5561 -2.2384 -0.0427,2-1|H 0.0451 -2.8728 -0.1154,2-1|H -2.4988 -0.531 0.6881,6-1',
  'N-[amino-bis(hydroxyamino)methyl]hydroxylamine|CH8N4O3|17765398|3d|16|15|O -2.3009 -0.3134 0.0275|O 2.3927 0.0617 0.0263|O -0.3897 1.9854 0.0269|N -1.1174 -0.4924 0.8514,0-1|N 1.2489 -0.2888 0.8504,1-1|N -0.0442 0.8819 -0.8526,2-1|N 0.1502 -1.5017 -0.9075|C 0.0605 -0.3328 -0.0224,3-1,4-1,5-1,6-1|H -1.1891 0.3207 1.4615,3-1|H 1.1889 0.5338 1.4491,4-1|H -0.8883 0.8231 -1.4204,5-1|H -0.6721 -1.5224 -1.5087,6-1|H 0.9524 -1.3839 -1.5245,6-1|H -2.7973 -1.1077 0.2878,0-1|H 3.0069 -0.6404 0.3001,1-1|H 0.2866 2.6267 -0.2496,2-1',
  'N-[bis(hydroxyamino)methyl]hydroxylamine|CH7N3O3|19864143|3d|14|13|O -0.7841 -2.1728 -0.3637|O 2.2826 0.4042 -0.3538|O -1.4978 1.76 -0.3641|N 0.162 -1.3731 0.396,0-1|N 1.1076 0.8355 0.3811,1-1|N -1.2694 0.546 0.4013,2-1|C -9.0E-4 3.0E-4 -0.0968,3-1,4-1,5-1|H -0.0071 -0.0032 -1.1959,6-1|H 1.0448 -1.7495 0.0531,3-1|H 0.9943 1.7821 0.021,4-1|H -2.0378 -0.0344 0.0677,5-1|H -1.2134 -2.6483 0.3676,0-1|H 2.8995 0.2846 0.3879,1-1|H -1.6907 2.3736 0.3648,2-1',
  'N-[bis[hydroxy(methyl)amino]methyl]-N-methyl-hydroxylamine|C4H13N3O3|21749261|3d|23|22|O -0.2993 1.4703 1.3502|O -2.285 -0.544 -0.2275|O 1.7586 -0.4733 1.1533|N -0.0336 1.3565 -0.0717,0-1|N -0.9818 -0.9407 0.2827,1-1|N 1.3958 -0.6336 -0.2428,2-1|C 0.019 -0.0888 -0.4243,3-1,4-1,5-1|C -1.0866 2.1176 -0.7267,3-1|C -0.9044 -2.3516 -0.0997,4-1|C 2.4173 0.0876 -0.9935,5-1|H -0.1785 -0.1741 -1.5024,6-1|H -0.9421 3.1849 -0.5248,7-1|H -2.0928 1.8583 -0.3862,7-1|H -1.0394 1.9955 -1.8138,7-1|H -1.7288 -2.9096 0.359,8-1|H 0.0183 -2.8132 0.2663,8-1|H -0.9609 -2.4925 -1.1853,8-1|H 3.3857 -0.4097 -0.8704,9-1|H 2.5343 1.1281 -0.6717,9-1|H 2.189 0.0764 -2.0646,9-1|H 0.5204 1.9105 1.6323,0-1|H -2.7114 -0.2858 0.6075,1-1|H 1.8891 -1.4062 1.3941,2-1',
  'N-[dihydroxy(methylamino)methyl]formamide|C3H8N2O3|20802085|3d|16|15|O -0.2525 -0.7559 -1.2063|O -0.2535 -0.891 1.1196|O 2.5404 -0.5357 -0.0167|N -1.6305 0.7541 0.033|N 0.7273 0.9434 0.0393|C -0.3786 -0.0102 0.0040,0-1,1-1,3-1,4-1|C -2.8142 -0.0949 0.0016,3-1|C 2.0615 0.5902 0.0256,2-2,4-1|H -1.6477 1.3808 -0.7711,3-1|H 0.4913 1.9302 0.0765,4-1|H -2.8564 -0.758 0.8712,6-1|H -2.8604 -0.6966 -0.9116,6-1|H -3.7094 0.5343 0.0302,6-1|H 0.6688 -0.6893 -1.5035,0-1|H 0.667 -0.8545 1.4251,1-1|H 2.6984 1.4895 0.0591,7-1',
  'N-[formamido(dihydroxy)methyl]acetamide|C4H8N2O4|20820830|3d|18|17|O -1.4455 -1.114 1.2039|O -0.109 -2.0648 -0.4468|O 1.8531 0.0907 -1.25|O -1.8077 1.8086 0.4071|N 0.615 -0.1676 0.705|N -1.2312 -0.0577 -0.8794|C -0.5437 -0.8407 0.1366,0-1,1-1,4-1,5-1|C 1.7111 0.2385 -0.0391,2-2,4-1|C 2.7484 0.9265 0.8064,7-1|C -1.7906 1.1805 -0.6437,3-2,5-1|H 0.5989 0.0383 1.6994,4-1|H -1.2885 -0.4385 -1.8189,5-1|H 2.9817 0.321 1.6869,8-1|H 3.664 1.0663 0.225,8-1|H 2.3717 1.9027 1.1241,8-1|H -0.9112 -1.2424 2.005,0-1|H -0.7444 -2.2875 -1.1472,1-1|H -2.2515 1.5775 -1.5632,9-1',
  'N-[formyl(methyl)carbamoyl]formamide|C4H6N2O3|20653417|3d|15|14|O -0.2318 -1.6846 0.393|O 3.3715 0.046 -0.3813|O -3.5942 0.5175 -0.2932|N 1.0721 0.2268 0.1102|N -1.2918 0.3109 -0.0817|C 1.181 1.6413 0.4694,3-1|C -0.1554 -0.4745 0.1584,0-2,3-1,4-1|C 2.2422 -0.4244 -0.2901,1-2,3-1|C -2.5936 -0.159 -0.0847,2-2,4-1|H 1.0142 2.2363 -0.4337,5-1|H 2.1767 1.8659 0.8621,5-1|H 0.428 1.8997 1.2193,5-1|H -1.1637 1.2958 -0.2913,4-1|H 2.0556 -1.4802 -0.548,7-1|H -2.6587 -1.2371 0.1313,8-1',
  'N-[hydrazino(propyl)amino]formamide|C4H12N4O|22568637|3d|21|20|O -1.2504 2.0755 -0.731|N -0.2704 -0.4631 0.0042|N -1.0272 -1.6726 0.1409,1-1|N -0.7005 0.5005 0.9085,1-1|N -2.2755 -1.5821 -0.5397,2-1|C 1.1327 -0.7877 0.2592,1-1|C 2.0422 0.2738 -0.3544,5-1|C 3.5094 -0.0521 -0.1215,6-1|C -1.1604 1.7079 0.4339,0-2,3-1|H 1.3905 -1.7453 -0.216,5-1|H 1.3385 -0.9075 1.3322,5-1|H 1.8337 1.2592 0.0787,6-1|H 1.8595 0.3491 -1.4334,6-1|H 3.7354 -0.1007 0.9485,7-1|H 3.7752 -1.013 -0.5735,7-1|H 4.1445 0.7196 -0.5678,7-1|H -1.1947 -1.8551 1.1297,2-1|H -0.6823 0.2827 1.8997,3-1|H -2.1003 -1.3665 -1.5201,4-1|H -2.7996 -0.7921 -0.1662,4-1|H -1.466 2.3589 1.2696,8-1',
  'N-[hydroxy(methyl)amino]oxy-N-methyl-hydroxylamine|C2H8N2O3|5255513|3d|15|14|O 4.0E-4 -0.6235 7.0E-4|O 1.5353 0.8555 -0.9707|O -1.536 0.8579 0.9686|N 1.1646 0.2028 0.2717,0-1,1-1|N -1.1644 0.2017 -0.2717,0-1,2-1|C 2.2418 -0.7465 0.5238,3-1|C -2.2418 -0.7479 -0.5224,4-1|H 2.3847 -1.4431 -0.3104,5-1|H 2.0297 -1.3284 1.427,5-1|H 3.1836 -0.2145 0.6955,5-1|H -3.1835 -0.2161 -0.6953,6-1|H -2.385 -1.4426 0.3132,6-1|H -2.0295 -1.3317 -1.4243,6-1|H 1.431 1.7833 -0.7001,1-1|H -0.7681 0.6211 1.5157,2-1',
  'N-[methyl(nitroso)carbamoyl]acetamide|C4H7N3O3|92263|3d|17|16|O -0.2419 1.8334 0.0012|O -2.8126 0.8116 -9.0E-4|O 3.049 -1.3833 -4.0E-4|N 1.4609 0.2615 -1.0E-4|N -0.8139 -0.4062 -5.0E-4|N 1.8296 -1.1833 4.0E-4,2-2,3-1|C 0.1099 0.6496 6.0E-4,0-2,3-1,4-1|C 2.532 1.2502 -4.0E-4,3-1|C -2.201 -0.2531 -0.0012,1-2,4-1|C -2.912 -1.5803 0.0013,8-1|H -0.465 -1.3591 -2.0E-4,4-1|H 3.1444 1.1149 0.8962,7-1|H 2.1329 2.2678 -8.0E-4,7-1|H 3.1447 1.1142 -0.8966,7-1|H -2.6248 -2.1576 -0.882,9-1|H -3.9935 -1.4198 -0.0166,9-1|H -2.6505 -2.139 0.9044,9-1',
  'N-[methyl(propionyl)amino]nitrous amide|C4H9N3O2|22617052|3d|18|17|O 1.9227 -1.2409 0.2379|O -3.1423 0.942 0.0153|N -0.2748 -0.6409 -0.1703|N -1.1941 0.3768 -0.4442,2-1|N -2.0827 0.5314 0.4995,1-2,3-1|C 1.4965 1.095 -0.1406|C 1.0848 -0.3688 -0.0042,0-2,2-1,5-1|C 2.9869 1.3041 0.0725,5-1|C -0.7969 -1.9987 -0.0657,2-1|H 1.2241 1.4448 -1.1425,5-1|H 0.9457 1.6874 0.5982,5-1|H 3.2912 0.9757 1.0719,7-1|H 3.2412 2.3634 -0.0314,7-1|H 3.5721 0.7386 -0.6602,7-1|H -1.2605 -2.1295 0.9168,8-1|H 0.0093 -2.7307 -0.1673,8-1|H -1.5341 -2.1766 -0.8548,8-1|H -1.6521 0.179 -1.3322,3-1',
  'N-acetamido-N-methyl-formamide|C4H8N2O2|133345|3d|16|15|O -1.4169 -0.5517 1.257|O 2.7995 -0.7586 0.0413|N 0.7724 0.3569 -0.2141|N -0.5188 0.331 -0.6983,2-1|C 1.1359 1.5862 0.4554,2-1|C -1.5402 -0.1376 0.1066,0-2,3-1|C -2.8733 -0.1286 -0.5917,5-1|C 1.6414 -0.6977 -0.3563,1-2,2-1|H -0.6522 0.6529 -1.6514,3-1|H 0.5033 1.7184 1.3383,4-1|H 0.9894 2.426 -0.2307,4-1|H 2.1825 1.5647 0.7714,4-1|H -3.6719 -0.0354 0.1495,6-1|H -2.9468 0.7132 -1.2863,6-1|H -2.996 -1.0642 -1.1436,6-1|H 1.1786 -1.5415 -0.8957,7-1',
  'N-acetamidocarbamic acid methyl ester|C4H8N2O3|13869311|3d|17|16|O -2.3218 -0.7304 -0.1323|O 2.3882 -1.342 0.3103|O -1.5307 1.3883 0.2719|N 1.0079 0.4293 -0.2875|N -0.1201 -0.3492 -0.328,3-1|C 2.2141 -0.1559 0.0411,1-2,3-1|C 3.3546 0.8253 0.0088,5-1|C -1.3405 0.2153 -0.0343,0-1,2-2,4-1|C -3.6517 -0.2807 0.1501,0-1|H 0.9054 1.4087 -0.5335,3-1|H -0.0118 -1.3237 -0.5879,4-1|H 3.742 0.8931 -1.0113,6-1|H 4.1491 0.4826 0.6777,6-1|H 3.0287 1.8159 0.3387,6-1|H -3.7172 0.0842 1.1795,8-1|H -4.3293 -1.1309 0.0352,8-1|H -3.9452 0.5006 -0.5575,8-1',
  'N-acetamidocarbamic acid methylol ester|C4H8N2O4|22959394|3d|18|17|O -1.8775 0.2447 0.3904|O -4.1828 0.5382 0.0454|O 2.189 1.28 -0.7226|O -0.5529 -1.167 -0.8463|N 1.5729 -0.4004 0.7582|N 0.2983 0.082 0.9098,4-1|C 2.4453 0.2653 -0.0781,2-2,4-1|C -0.695 -0.357 0.0645,0-1,3-2,5-1|C 3.8118 -0.3651 -0.1114,6-1|C -3.0092 -0.1209 -0.4099,0-1,1-1|H 1.8164 -1.2273 1.2933,4-1|H 0.1397 0.751 1.655,5-1|H 4.2714 -0.1846 -1.0871,8-1|H 3.7516 -1.4456 0.0469,8-1|H 4.4314 0.0801 0.6716,8-1|H -3.1807 -1.1987 -0.3247,9-1|H -2.8357 0.1442 -1.4585,9-1|H -4.2028 1.4123 -0.3798,1-1',
  'N-acetamidoformamide|C3H6N2O2|12916983|3d|13|12|O 1.8003 -1.1568 -0.292|O -2.6082 0.7425 -0.3054|N 0.0964 0.3118 0.2871|N -0.8582 -0.6722 0.3167,2-1|C 1.3968 -0.0263 -0.0272,0-2,2-1|C 2.331 1.1534 0.0126,4-1|C -2.1581 -0.3524 0.0083,1-2,3-1|H -0.1982 1.252 0.5306,2-1|H 1.8097 2.0788 -0.2487,5-1|H 2.7482 1.2466 1.0189,5-1|H 3.1414 0.9995 -0.7054,5-1|H -0.5635 -1.6059 0.5829,3-1|H -2.8032 -1.2436 0.0789,6-1',
  'N-acetonyl-N-methyl-nitramide|C4H8N2O3|13262631|3d|17|16|O 1.6603 0.016 1.366|O -2.4824 -0.7743 0.2561|O -0.5291 -1.5718 -0.3732|N -0.7268 0.62 0.0866|N -1.2854 -0.6548 -0.0314,1-1,2-2,3-1|C 0.5398 0.8305 -0.62,3-1|C 1.6595 0.1525 0.1431,0-2,5-1|C -1.6424 1.7422 -0.1376,3-1|C 2.8066 -0.3603 -0.6897,6-1|H 0.8152 1.8919 -0.6575,5-1|H 0.4922 0.4654 -1.6528,5-1|H -2.5119 1.6923 0.5281,7-1|H -1.9975 1.7696 -1.1741,7-1|H -1.1533 2.6975 0.0855,7-1|H 2.448 -1.1365 -1.3702,8-1|H 3.2452 0.4655 -1.2554,8-1|H 3.5739 -0.7875 -0.0381,8-1',
  'N-acetonyl-N-methyl-nitrous amide|C4H8N2O2|104910|3d|16|15|O -1.5037 0.2812 1.2581|O 2.1065 -1.333 0.4166|N 0.8828 0.3347 0.0012|N 2.0192 -0.2933 -0.2477,1-2,2-1|C -0.2545 -0.1405 -0.7729,2-1|C -1.5018 -0.0942 0.0862,0-2,4-1|C 1.0282 1.7892 -0.1609,2-1|C -2.7767 -0.5442 -0.5804,5-1|H -0.1364 -1.1949 -1.0601,4-1|H -0.4162 0.4348 -1.6927,4-1|H 1.2773 2.0708 -1.192,6-1|H 1.8153 2.1766 0.4981,6-1|H 0.1062 2.3098 0.1226,6-1|H -2.9837 0.0938 -1.4432,7-1|H -2.6778 -1.5857 -0.8958,7-1|H -3.6092 -0.466 0.1242,7-1',
  'N-acetonylformamide|C4H7NO2|14715945|3d|14|13|O 2.3566 -0.3872 0.6099|O -2.1406 0.2652 1.0137|N -0.9223 -0.4203 -0.8633|C 0.2041 -1.0091 -0.2041,2-1|C 1.3241 -0.0198 0.0436,0-2,3-1|C 1.1652 1.4106 -0.4034,4-1|C -1.9872 0.1606 -0.1965,1-2,2-1|H -0.113 -1.4203 0.7592,3-1|H 0.582 -1.8098 -0.846,3-1|H -0.933 -0.4157 -1.879,2-1|H 2.0926 1.9568 -0.2057,5-1|H 0.9706 1.4489 -1.478,5-1|H 0.3582 1.8906 0.1545,5-1|H -2.729 0.5468 -0.9148,6-1',
  'N-acetonylnitramide|C3H6N2O3|45085134|3d|14|13|O -1.9729 1.2717 0.2848|O 2.0503 -1.1919 0.3262|O 2.7312 0.7963 -0.3655|N 0.5826 0.4266 0.1076|N 1.8781 -0.0079 0.0236,1-1,2-2,3-1|C -0.4535 -0.5662 -0.1354,3-1|C -1.8149 0.0855 -0.0014,0-2,5-1|C -3.0008 -0.814 -0.24,6-1|H -0.4138 -1.3771 0.6009,5-1|H -0.3702 -0.9778 -1.1474,5-1|H 0.4871 1.249 -0.4847,3-1|H -2.9937 -1.6302 0.4865,7-1|H -3.9265 -0.2438 -0.1217,7-1|H -2.9596 -1.2126 -1.2566,7-1',
  'N-acetyl-2-amino-acetamide|C4H8N2O2|75800|3d|16|15|O 0.8994 1.3114 -0.0049|O -1.9137 1.2054 0.0040|N -0.4322 -0.6026 0|N 3.1976 -0.1116 0.0038|C 1.9556 -0.8703 6.0E-4,3-1|C 0.7825 0.0889 -0.0042,0-2,2-1,4-1|C -1.6898 -0.0020 0.0037,1-2,2-1|C -2.7994 -1.0192 -0.0029,6-1|H 1.9 -1.5101 0.8872,4-1|H 1.9063 -1.4973 -0.8954,4-1|H -0.3962 -1.6193 -0.0012,2-1|H -3.7658 -0.5117 0.0613,7-1|H -2.7622 -1.5997 -0.9289,7-1|H -2.6953 -1.6907 0.8541,7-1|H 3.9866 -0.757 0.0084,3-1|H 3.2685 0.4253 0.8675,3-1',
  'N-acetyl-2-hydroxy-acetamide|C4H7NO3|20975302|3d|15|14|O 3.1485 -0.0951 0.0051|O 0.925 1.288 -0.0057|O -1.8951 1.2143 0.0083|N -0.4349 -0.6108 -0.0066|C 0.7819 0.0678 -0.01,1-2,3-1|C 1.9664 -0.8687 0.0067,0-1,4-1|C -1.6853 0.0044 0.0024,2-2,3-1|C -2.8064 -1.0 -3.0E-4,6-1|H 1.9467 -1.5034 -0.8839,5-1|H 1.9366 -1.4846 0.9103,5-1|H -0.4078 -1.6278 -0.0093,3-1|H -2.7259 -1.6496 0.8758,7-1|H -2.7591 -1.6052 -0.91,7-1|H -3.7679 -0.4802 0.0314,7-1|H 3.8973 -0.7153 0.0155,0-1',
  'N-acetyl-N-(methylamino)formamide|C4H8N2O2|19089777|3d|16|15|O 1.8666 1.2839 0.3085|O -2.1841 1.1687 -0.1326|N -0.0908 0.0859 -0.1408|N -0.5568 -1.2068 -0.456,2-1|C 1.3012 0.2237 0.031,0-2,2-1|C -1.4825 -1.6947 0.5603,3-1|C 2.1096 -1.034 -0.1646,4-1|C -0.9632 1.1733 -0.0058,1-2,2-1|H -1.0351 -1.1435 -1.3541,3-1|H -1.04 -1.6408 1.561,5-1|H -1.7036 -2.7481 0.36,5-1|H -2.4368 -1.1613 0.5612,5-1|H 1.9845 -1.4177 -1.1811,6-1|H 3.1702 -0.8066 -0.0174,6-1|H 1.823 -1.7929 0.5688,6-1|H -0.4279 2.1041 0.2425,7-1',
  'N-acetyl-N-hydroxy-acetamide|C4H7NO3|338698|3d|15|14|O -0.0821 -1.8196 -0.0108|O 1.3503 1.4654 -9.0E-4|O -1.2953 1.4993 -9.0E-4|N 0.0031 -0.42 -0.0066,0-1|C 1.2257 0.2397 -0.0045,1-2,3-1|C -1.2024 0.2706 -0.0046,2-2,3-1|C 2.4461 -0.6489 0.014,4-1|C -2.4454 -0.5865 0.0143,5-1|H 2.4564 -1.2448 0.9305,6-1|H 3.3505 -0.0348 -0.0191,6-1|H 2.4389 -1.3101 -0.8568,6-1|H -3.3317 0.0546 5.0E-4,7-1|H -2.4712 -1.2319 -0.868,7-1|H -2.4688 -1.1938 0.9233,7-1|H -0.0234 -2.0033 0.9424,0-1',
  'N-acetyl-N-nitroso-acetamide|C4H6N2O3|148958|3d|15|14|O -2.1557 0.5219 0.4464|O 1.8926 1.2425 0.21|O -1.5245 -1.8947 -0.12|N 0.039 -0.178 -0.0418|N -0.3151 -1.6466 -0.1184,2-2,3-1|C -1.0223 0.7546 0.0195,0-2,3-1|C 1.4185 0.1149 0.0556,1-2,3-1|C -0.6941 2.154 -0.4428,5-1|C 2.3617 -1.0685 -0.0085,6-1|H -0.2437 2.718 0.3778,7-1|H -1.616 2.6561 -0.7521,7-1|H -0.0214 2.134 -1.3043,7-1|H 2.2038 -1.7286 0.8487,8-1|H 3.3949 -0.7084 0.0247,8-1|H 2.2275 -1.6163 -0.9453,8-1',
  'N-acetylacetohydrazide|C4H8N2O2|6451985|3d|16|15|O -1.2396 1.5084 -4.0E-4|O 2.3284 -0.5659 2.0E-4|N -0.0092 -0.492 -2.0E-4|N -0.0109 -1.8978 -3.0E-4,2-1|C -1.1939 0.277 -5.0E-4,0-2,2-1|C 1.2796 0.0845 1.0E-4,1-2,2-1|C -2.4915 -0.5048 8.0E-4,4-1|C 1.3372 1.5906 3.0E-4,5-1|H -3.3382 0.1879 1.0E-4,6-1|H -2.5521 -1.1302 -0.8941,6-1|H -2.5516 -1.1279 0.8973,6-1|H 0.8875 2.0 0.9082,7-1|H 0.8879 2.0001 -0.9078,7-1|H 2.3892 1.8978 5.0E-4,7-1|H 0.5182 -2.1997 -0.8176,3-1|H 0.5178 -2.1998 0.8171,3-1',
  'N-acetylcarbamic acid amino ester|C3H6N2O3|19995123|3d|14|13|O -1.8348 0.8416 8.0E-4|O 1.8627 -1.2154 6.0E-4|O -0.9496 -1.2888 -0.0011|N 0.4022 0.6043 8.0E-4|N -3.1128 0.1467 -4.0E-4,0-1|C 1.6542 -0.0040 0.0013,1-2,3-1|C 2.7913 0.9846 -0.0017,5-1|C -0.8132 -0.069 -3.0E-4,0-1,2-2,3-1|H 0.3613 1.6201 -7.0E-4,3-1|H 2.6275 1.7514 0.7607,6-1|H 3.7303 0.4684 0.216,6-1|H 2.8591 1.4572 -0.9853,6-1|H -3.5538 0.566 0.8168,4-1|H -3.5535 0.5682 -0.8167,4-1',
  'N-acetylcarbamic acid methyl ester|C4H7NO3|21187035|3d|15|14|O 1.842 0.7866 0.0024|O -1.8979 -1.2019 0.0017|O 0.9278 -1.3207 -0.0052|N -0.4005 0.5917 0.0065|C -1.6633 0.0035 0.0067,1-2,3-1|C -2.7641 1.0301 -0.0096,4-1|C 0.8026 -0.1004 7.0E-4,0-1,2-2,3-1|C 3.1534 0.2112 -0.0031,0-1|H -0.3418 1.6067 0.0077,3-1|H -2.7701 1.5453 -0.9741,5-1|H -2.6126 1.7582 0.7924,5-1|H -3.7291 0.5383 0.1408,5-1|H 3.8819 1.0264 -0.0010,7-1|H 3.2997 -0.3884 -0.9065,7-1|H 3.3037 -0.3966 0.8941,7-1',
  'N-acetylcarbamoyl chloride|C3H4ClNO2|20525163|3d|11|10|Cl -2.5848 0.9806 -7.0E-4|O 1.5018 -1.1932 -0.0022|O -1.3035 -1.3299 0.0046|N -0.0081 0.591 -0.0038|C 1.2589 0.0104 -0.0051,1-2,3-1|C 2.3518 1.0453 0.0063,4-1|C -1.2161 -0.1042 9.0E-4,0-1,2-2,3-1|H -0.0705 1.6059 -0.0043,3-1|H 2.3296 1.5927 0.9527,5-1|H 3.3239 0.5564 -0.1015,5-1|H 2.2153 1.7443 -0.8236,5-1',
  'N-acetyliminoacetamide|C4H6N2O2|10986186|3d|14|13|O -1.985 -1.3111 0.0027|O 1.985 1.3111 0.0022|N -0.4424 0.4396 -5.0E-4|N 0.4423 -0.4398 -0.0012,2-2|C -2.7887 0.9329 -6.0E-4|C 2.7888 -0.9327 -9.0E-4|C -1.7054 -0.1133 -0.0015,0-2,2-1,4-1|C 1.7055 0.1133 -1.0E-4,1-2,3-1,5-1|H -3.7695 0.4492 -0.017,4-1|H -2.7109 1.5431 0.9031,4-1|H -2.6929 1.5641 -0.8882,4-1|H 2.7009 -1.5539 -0.8962,5-1|H 2.703 -1.553 0.8952,5-1|H 3.7695 -0.4489 -0.0024,5-1',
  'N-acetyliminocarbamic acid methyl ester|C4H6N2O3|21539985|3d|15|14|O -2.2347 -0.7557 1.0E-4|O 2.3595 -1.3566 -2.0E-4|O -1.5035 1.4181 -1.0E-4|N 0.888 0.4544 1.0E-4|N -0.0315 -0.3885 2.0E-4,3-2|C 3.2522 0.8535 -1.0E-4|C 2.128 -0.1487 1.0E-4,1-2,3-1,5-1|C -3.5888 -0.2898 -1.0E-4,0-1|C -1.2692 0.2134 0,0-1,2-2,4-1|H 3.1894 1.4782 0.8949,5-1|H 3.1909 1.4762 -0.8965,5-1|H 4.2129 0.3309 0.0015,5-1|H -4.2479 -1.162 -1.0E-4,7-1|H -3.7861 0.2995 -0.9007,7-1|H -3.7863 0.2997 0.9001,7-1',
  'N-allophanoyl-2-hydroxy-acetamide|C4H7N3O4|146087|3d|18|17|O 4.3765 -0.432 0.0102|O 2.2858 1.2657 -0.0030|O -0.5221 1.4784 0.0010|O -3.2957 0.962 9.0E-4|N 0.7401 -0.4842 -0.0015|N -1.5665 -0.6076 1.0E-4|N -3.7668 -1.287 0.0012|C 2.0219 0.0666 -0.0030,1-2,4-1|C 3.0878 -1.0085 -0.0068,0-1,7-1|C -0.4557 0.2504 4.0E-4,2-2,4-1,5-1|C -2.9052 -0.2038 4.0E-4,3-2,5-1,6-1|H 0.6577 -1.4973 -0.0023,4-1|H 2.9818 -1.6179 -0.9097,8-1|H 2.9684 -1.6392 0.8795,8-1|H -1.3848 -1.6069 -3.0E-4,5-1|H 5.0185 -1.1623 0.0049,0-1|H -3.4241 -2.2417 9.0E-4,6-1|H -4.773 -1.1572 0.0018,6-1',
  'N-allophanoylacetamide|C4H7N3O3|14664062|3d|17|16|O -0.018 1.4357 -0.0037|O 2.7795 1.0919 0.0033|O -2.8128 1.0491 -0.0068|N 1.1515 -0.5835 0.0077|N -1.1585 -0.5992 0.0036|N -3.3879 -1.1756 0.0014|C -0.0088 0.206 0.0018,0-2,3-1,4-1|C 2.4553 -0.0925 0.0081,1-2,3-1|C 3.4764 -1.1983 -0.0145,7-1|C -2.4769 -0.1337 -8.0E-4,2-2,4-1,5-1|H 1.0224 -1.5918 0.0066,3-1|H -1.0236 -1.606 0.0084,4-1|H 3.4589 -1.6922 -0.9898,8-1|H 3.2592 -1.9296 0.7693,8-1|H 4.4728 -0.7832 0.1605,8-1|H -3.0899 -2.1453 0.0063,5-1|H -4.3869 -0.9992 -0.0016,5-1',
  'N-allophanoylformamide|C3H5N3O3|541712|3d|14|13|O -0.2262 1.5224 2.0E-4|O 2.5496 1.0103 -6.0E-4|O -3.8029 -0.5323 -5.0E-4|N 0.8227 -0.5617 5.0E-4|N -1.4837 -0.4415 4.0E-4|N 3.0239 -1.238 -3.0E-4|C -0.2894 0.2942 7.0E-4,0-2,3-1,4-1|C 2.1608 -0.1561 -1.0E-4,1-2,3-1,5-1|C -2.7548 0.1026 -4.0E-4,2-2,4-1|H 0.6422 -1.5613 9.0E-4,3-1|H -1.4143 -1.4549 8.0E-4,4-1|H 4.0299 -1.1067 -8.0E-4,5-1|H 2.6826 -2.1932 1.0E-4,5-1|H -2.7438 1.2044 -8.0E-4,8-1',
  'N-allyl-N-amino-formamidine|C4H9N3|22935180|3d|16|15|N -0.4928 0.1929 0.3536|N -0.6005 1.5213 -0.0514,0-1|N -2.7111 -0.3421 -0.4532|C 0.7722 -0.2936 0.8655,0-1|C 1.6976 -0.5343 -0.2836,3-1|C -1.5384 -0.6298 0.0077,0-1,2-2|C 2.8729 0.0857 -0.4387,4-2|H 1.1936 0.4254 1.579,3-1|H 0.6306 -1.23 1.4182,3-1|H 1.4004 -1.2724 -1.0248,4-1|H -1.3041 -1.6928 0.1916,5-1|H -0.0908 1.6396 -0.926,1-1|H -0.1378 2.1171 0.6337,1-1|H 3.5045 -0.1397 -1.2909,6-1|H 3.2235 0.8239 0.2741,6-1|H -3.2462 -1.2071 -0.5884,2-1',
  'N-allyl-N-methyl-nitrous amide|C4H8N2O|20679|3d|15|14|O 1.6234 1.5253 -0.2304|N 0.723 -0.3798 -0.2117|N 0.8835 0.769 0.4104,0-2,1-1|C -0.6152 -0.9658 -0.0515,1-1|C 1.7367 -1.3631 0.1815,1-1|C -1.6902 -0.0052 -0.4575,3-1|C -2.661 0.4197 0.3592,5-2|H -0.7731 -1.3043 0.9824,3-1|H -0.7062 -1.8507 -0.6945,3-1|H 1.6687 -1.6316 1.2434,4-1|H 2.7498 -0.9881 -0.0111,4-1|H 1.633 -2.2803 -0.4102,4-1|H -1.6841 0.3525 -1.4846,5-1|H -3.416 1.1112 0.0013,6-1|H -2.7204 0.0901 1.3905,6-1',
  'N-allylformamide|C4H7NO|254129|3d|13|12|O -1.7008 1.1184 0.2319|N -0.7414 -0.9713 -0.1953|C 0.4648 -0.8292 0.5814,1-1|C 1.5325 -0.2461 -0.2873,2-1|C -1.7021 0.0126 -0.2935,0-2,1-1|C 2.147 0.9156 -0.0372,3-2|H 0.2605 -0.2048 1.4578,2-1|H 0.7623 -1.825 0.9238,2-1|H -0.8827 -1.8376 -0.7071,1-1|H 1.8325 -0.8129 -1.1653,3-1|H -2.5303 -0.3194 -0.9412,4-1|H 2.9205 1.2824 -0.703,5-1|H 1.8915 1.5177 0.8277,5-1',
  'N-allylhydroxylamine|C3H7NO|10219366|3d|12|11|O -1.5036 -0.9891 -0.0591|N -1.3883 0.4332 0.1981,0-1|C -0.113 0.8303 -0.3898,1-1|C 1.0459 0.2788 0.3824,2-1|C 1.959 -0.5532 -0.1316,3-2|H -0.0474 1.924 -0.368,2-1|H -0.0717 0.5357 -1.4458,2-1|H 1.1481 0.5835 1.4211,3-1|H -2.1541 0.7932 -0.3701,1-1|H 2.7781 -0.9153 0.48,4-1|H 1.9063 -0.8864 -1.1621,4-1|H -1.731 -1.2958 0.835,0-1',
  'N-allylnitramide|C3H6N2O2|534028|3d|13|12|O -2.3592 -0.9701 -0.1675|O -1.7959 1.1687 -0.1106|N -0.2942 -0.4218 0.3267|N -1.5618 -0.0405 -0.016,0-1,1-2,2-1|C 0.7753 0.5173 0.0044,2-1|C 2.1161 -0.0135 0.4091,4-1|C 3.1198 -0.2402 -0.4461,5-2|H 0.6286 1.4639 0.5397,4-1|H 0.766 0.7419 -1.0701,4-1|H -0.1331 -1.3568 -0.0418,2-1|H 2.2779 -0.2169 1.4649,5-1|H 4.0697 -0.6224 -0.0886,6-1|H 3.0144 -0.0516 -1.5086,6-1',
  'N-allylnitrous amide|C3H6N2O|23215103|3d|12|11|O -2.6095 -0.5659 -0.0491|N -0.6555 -0.0077 0.368|N -1.7867 0.3477 -0.1688,0-2,1-1|C 0.5118 0.5988 -0.264,1-1|C 1.7858 0.1443 0.379,3-1|C 2.7541 -0.5172 -0.2652,4-2|H 0.4645 1.692 -0.1733,3-1|H 0.5279 0.3645 -1.3373,3-1|H 1.928 0.3771 1.4316,4-1|H -0.587 -1.0244 0.3636,1-1|H 3.6564 -0.8156 0.2575,5-1|H 2.6664 -0.7721 -1.3155,5-1',
  'N-amidino-N-cyano-formamide|C3H4N4O|23284095|3d|12|11|O 2.0428 1.5173 0|N 0.129 0.0984 1.0E-4|N -1.9684 -1.0875 -2.0E-4|N -1.9429 1.2391 1.0E-4|N 1.3866 -2.1018 0|C -1.2914 0.1108 1.0E-4,1-1,2-1,3-2|C 0.8338 1.3181 -1.0E-4,0-2,1-1|C 0.8104 -1.0943 1.0E-4,1-1,4-3|H 0.1603 2.1885 -2.0E-4,6-1|H -2.9826 -1.1124 -1.0E-4,2-1|H -1.4941 -1.9834 0,2-1|H -2.949 1.0393 -1.0E-4,3-1',
  'N-amino-N\'-cyano-formamidine|C2H4N4|22748904|3d|10|9|N -1.8308 -0.5837 -0.0208|N -2.5026 0.6181 0.0428,0-1|N 0.3462 0.443 -0.0638|N 2.7916 -0.0728 0.0393|C -0.4604 -0.5661 0.0108,0-1,2-2|C 1.656 0.1615 -0.0082,2-1,3-3|H -2.3566 -1.4413 0.1133,0-1|H -0.0687 -1.5965 0.103,4-1|H -3.486 0.4503 -0.1659,1-1|H -2.1624 1.228 -0.7001,1-1',
  'N-amino-N\'-methyl-acetamidine|C3H9N3|12894232|3d|15|14|N -1.3832 -0.4456 0.0548|N 0.6433 0.8376 0.0288|N -2.2163 0.6488 -0.0541,0-1|C -0.0098 -0.2815 0.0208,0-1,1-2|C 0.8684 -1.5234 -0.0348,3-1|C 2.0976 0.7641 -0.0154,1-1|H 1.4528 -1.5615 -0.9576,4-1|H 1.5083 -1.6035 0.8475,4-1|H 0.2276 -2.4127 -0.0357,4-1|H -1.8056 -1.3672 -2.0E-4,0-1|H 2.4752 0.3215 -0.9424,5-1|H 2.5278 0.2802 0.8669,5-1|H 2.4816 1.791 -0.0031,5-1|H -2.4731 0.7631 -1.0338,2-1|H -3.083 0.4459 0.4418,2-1',
  'N-amino-N\'-methyl-propionamidine|C4H11N3|21719955|3d|18|17|N 1.4119 -0.6802 0.1062|N -0.0219 1.2213 -0.1606|N 2.5754 0.0030 -0.1787,0-1|C -1.0506 -0.7688 0.6294|C 0.1961 -0.0189 0.1498,0-1,1-2,3-1|C -1.7287 -1.478 -0.5301,3-1|C -1.3822 1.7216 -0.0161,1-1|H -1.756 -0.1916 1.2273,3-1|H -0.6955 -1.5444 1.3227,3-1|H -2.6132 -2.018 -0.1777,5-1|H -1.0499 -2.2097 -0.9825,5-1|H -2.0382 -0.7966 -1.3262,5-1|H 1.4942 -1.6436 0.4158,0-1|H -1.6726 1.842 1.033,6-1|H -2.1363 1.1829 -0.5925,6-1|H -1.3948 2.738 -0.429,6-1|H 3.2216 -0.6365 -0.639,2-1|H 3.0188 0.2665 0.7003,2-1',
  'N-amino-N,N\'-dimethyl-acetamidine|C4H11N3|22087372|3d|18|17|N 1.0918 0.1492 0.011|N -1.2068 0.6951 0.0022|N 1.3688 1.5203 -0.0224,0-1|C -0.2614 -0.1975 -0.0134,0-1,1-2|C 2.2119 -0.7731 0.0263,0-1|C -0.6015 -1.6863 -0.0251,3-1|C -2.6029 0.2923 0.0213,1-1|H 2.2795 -1.3088 -0.9259,4-1|H 2.1062 -1.4979 0.8401,4-1|H 3.1619 -0.2486 0.1804,4-1|H -1.4376 -1.8893 -0.699,5-1|H 0.2329 -2.3 -0.3682,5-1|H -0.8707 -1.9955 0.9891,5-1|H 0.9915 1.9088 -0.8858,2-1|H 0.8702 1.9752 0.7416,2-1|H -2.8159 -0.4284 0.8172,6-1|H -2.9112 -0.1146 -0.9466,6-1|H -3.2224 1.1738 0.2157,6-1',
  'N-amino-N,N\'-dimethyl-formamidine|C3H9N3|20147681|3d|15|14|N 0.9947 -0.0341 0.0789|N 1.3069 1.3209 -0.0598,0-1|N -1.3764 0.4051 0.0774|C 2.058 -1.014 -0.0283,0-1|C -0.3431 -0.3647 -0.0069,0-1,2-2|C -2.6401 -0.3132 -0.0613,2-1|H 2.2405 -1.2628 -1.0786,3-1|H 1.7941 -1.9333 0.5051,3-1|H 2.9905 -0.6379 0.4064,3-1|H -0.4722 -1.4552 -0.139,4-1|H 1.5985 1.4883 -1.0221,1-1|H 2.113 1.5352 0.5257,1-1|H -2.7971 -1.0012 0.7761,5-1|H -2.6869 -0.8671 -1.0053,5-1|H -3.4632 0.4081 -0.0597,5-1',
  'N-amino-N-(1-hydroxyethyl)formamide|C3H8N2O2|19882118|3d|15|14|O 1.8809 -0.1545 -0.8606|O -2.1145 0.8451 -0.3371|N -0.2586 -0.5115 0.076|N 0.1786 -1.7676 0.4912,2-1|C 0.7441 0.4826 -0.2873,0-1,2-1|C 1.1764 1.3219 0.9078,4-1|C -1.6069 -0.2159 0.0102,1-2,2-1|H 0.3209 1.15 -1.0469,4-1|H 1.6449 0.6978 1.6769,5-1|H 0.326 1.8417 1.3597,5-1|H 1.9231 2.0633 0.6041,5-1|H 0.618 -2.2142 -0.3123,3-1|H 0.916 -1.6225 1.1795,3-1|H -2.2318 -1.0719 0.3171,6-1|H 1.5543 -0.7034 -1.5935,0-1',
  'N-amino-N-(2-chloroacetimidoyl)formamide|C3H6ClN3O|22724564|3d|14|13|Cl 2.1809 1.4979 -0.722|O -2.5533 1.0117 0.0121|N -0.6104 -0.3188 0.0151|N -1.3497 -1.4249 -0.4296,2-1|N 1.3123 -1.6864 0.0078|C 0.7534 -0.5358 0.2169,2-1,4-2|C 1.6171 0.6005 0.6997,0-1,5-1|C -1.3503 0.8559 0.2001,1-2,2-1|H 1.0915 1.2794 1.3719,6-1|H 2.4974 0.2191 1.2254,6-1|H -1.2161 -2.1705 0.2527,3-1|H -0.9201 -1.7454 -1.2968,3-1|H -0.733 1.6998 0.5343,7-1|H 2.3171 -1.6497 0.2066,4-1',
  'N-amino-N-(2-hydroxyethyl)carbamic acid methyl ester|C4H10N2O3|11252029|3d|19|18|O 1.8743 -1.3892 0.7664|O -1.9078 0.3472 0.3123|O -0.6861 -1.2763 -0.745|N 0.2914 0.7581 -0.2237|N 0.1432 2.0231 0.3421,3-1|C 1.5934 0.4282 -0.7751,3-1|C 2.4939 -0.2117 0.2657,0-1,5-1|C -0.7626 -0.1494 -0.2587,1-1,2-2,3-1|C -3.0398 -0.5301 0.316,1-1|H 2.0588 1.3333 -1.1821,5-1|H 1.4451 -0.2703 -1.6069,5-1|H 2.668 0.4616 1.1106,6-1|H 3.4631 -0.4808 -0.1654,6-1|H 0.3023 2.7058 -0.3978,4-1|H 0.8959 2.1469 1.0178,4-1|H 1.7474 -1.9954 0.0166,0-1|H -3.3279 -0.7801 -0.7095,8-1|H -3.8716 -0.0088 0.7972,8-1|H -2.8147 -1.4355 0.8876,8-1',
  'N-amino-N-(2-ketoethyl)carbamic acid methyl ester|C4H8N2O3|23033838|3d|17|16|O -1.8774 0.4321 0.3364|O -0.8811 -1.3715 -0.6639|O 2.1146 -0.6087 1.2729|N 0.3058 0.5961 -0.3704|N 0.3099 1.9077 0.101,3-1|C 1.5313 0.107 -0.9763,3-1|C -0.8237 -0.2096 -0.2651,0-1,1-2,3-1|C 2.3997 -0.5195 0.083,2-2,5-1|C -3.079 -0.3335 0.4825,0-1|H 1.3032 -0.6566 -1.7262,5-1|H 2.0741 0.9302 -1.4511,5-1|H 0.0692 1.8705 1.0908,4-1|H -0.4565 2.3948 -0.3621,4-1|H 3.3601 -0.9193 -0.2862,7-1|H -3.8257 0.2971 0.9723,8-1|H -2.8944 -1.211 1.1094,8-1|H -3.4597 -0.6309 -0.4992,8-1',
  'N-amino-N-(cyanomethyl)nitrous amide|C2H4N4O|23206372|3d|11|10|O 1.5869 -1.5462 0.2027|N 0.6754 0.3483 0.2292|N 1.7355 1.3123 0.1084,1-1|N 0.9585 -0.7235 -0.4744,0-2,1-1|N -2.6563 -0.548 0.1238|C -0.5677 1.0158 -0.18,1-1|C -1.7322 0.1412 -0.0097,4-3,5-1|H -0.5168 1.3576 -1.2237,5-1|H -0.7302 1.9091 0.4384,5-1|H 1.5389 2.1077 0.7165,2-1|H 2.6024 0.911 0.4679,2-1',
  'N-amino-N-(dimethylamino)acetamide|C4H11N3O|20696285|3d|19|18|O 2.3397 -0.5236 0.0204|N -1.1126 0.415 -0.0293|N 0.0239 -0.4025 0.0069,1-1|N -0.1065 -1.7904 0.066,2-1|C -1.9543 0.1424 -1.1913,1-1|C -1.8722 0.3638 1.2172,1-1|C 1.3027 0.1434 -0.0127,0-2,2-1|C 1.3792 1.6519 -0.0772,6-1|H -1.3663 0.1917 -2.1151,4-1|H -2.7353 0.9064 -1.2772,4-1|H -2.4464 -0.8355 -1.1476,4-1|H -1.2282 0.6023 2.0713,5-1|H -2.3293 -0.616 1.3954,5-1|H -2.6707 1.114 1.2064,5-1|H 0.9068 2.0926 0.805,7-1|H 2.4282 1.9624 -0.0982,7-1|H 0.8939 2.0173 -0.9863,7-1|H 0.2433 -2.0794 0.9792,3-1|H -1.0999 -2.0109 0.0709,3-1',
  'N-amino-N-butyl-nitrous amide|C4H11N3O|12452672|3d|19|18|O -2.4816 -1.3696 -0.3172|N -1.2188 0.3089 -0.1813|N -1.3855 1.7395 -0.13,1-1|N -2.3173 -0.2802 0.2453,0-2,1-1|C 1.2179 0.072 -0.3|C 2.4861 -0.2527 0.4902,4-1|C -0.0238 -0.024 0.5849,1-1,4-1|C 3.723 -0.1939 -0.392,5-1|H 1.3162 1.0786 -0.7239,4-1|H 1.1248 -0.6235 -1.144,4-1|H 2.4068 -1.2545 0.9283,5-1|H 2.6004 0.456 1.3187,5-1|H -0.0748 -1.0621 0.9464,6-1|H 0.0848 0.5984 1.4853,6-1|H 4.6175 -0.4288 0.1934,7-1|H 3.6547 -0.9154 -1.2123,7-1|H 3.851 0.8047 -0.822,7-1|H -0.5705 2.1943 -0.5403,2-1|H -2.1681 2.0113 -0.7264,2-1',
  'N-amino-N-carbamoyl-formamide|C2H5N3O2|17767036|3d|12|11|O -1.3387 1.4615 -1.0E-4|O 2.5163 0.2885 2.0E-4|N 0.2311 -0.2592 -1.0E-4|N 0.4122 -1.6454 -2.0E-4,2-1|N -2.0748 -0.6994 4.0E-4|C -1.0754 0.2568 -2.0E-4,0-2,2-1,4-1|C 1.3293 0.5971 1.0E-4,1-2,2-1|H 0.9791 -1.8729 0.8158,3-1|H 0.9793 -1.8727 -0.8162,3-1|H 1.0353 1.659 2.0E-4,6-1|H -1.8594 -1.6907 3.0E-4,4-1|H -3.0546 -0.437 6.0E-4,4-1',
  'N-amino-N-carbazoyl-formamide|C2H6N4O2|23060528|3d|14|13|O -0.8752 1.5639 3.0E-4|O 2.965 0.1306 -5.0E-4|N 0.6384 -0.2007 3.0E-4|N -1.6742 -0.6045 0|N 0.7866 -1.5913 3.0E-4,2-1|N -2.9915 -0.1955 -7.0E-4,3-1|C -0.6612 0.3484 5.0E-4,0-2,2-1,3-1|C 1.812 0.5491 -2.0E-4,1-2,2-1|H -1.4735 -1.5989 1.0E-4,3-1|H 1.3453 -1.8359 0.8171,4-1|H 1.3449 -1.836 -0.8167,4-1|H 1.606 1.632 -4.0E-4,7-1|H -3.4338 -0.6207 0.8131,5-1|H -3.4329 -0.6208 -0.8149,5-1',
  'N-amino-N-ethyl-formamide|C3H8N2O|53145|3d|14|13|O 1.7841 0.9738 0.0076|N 0.0039 -0.5315 0.1021|N -0.4139 -1.8325 -0.1468,1-1|C -0.9599 0.4003 0.6528,1-1|C -1.7114 1.128 -0.4489,3-1|C 1.2971 -0.1381 -0.1668,0-2,1-1|H -1.6596 -0.1397 1.3011,3-1|H -0.434 1.1339 1.2745,3-1|H -1.0244 1.6854 -1.0942,4-1|H -2.2666 0.4263 -1.08,4-1|H -2.4254 1.8365 -0.0176,4-1|H -1.2568 -1.7807 -0.7171,2-1|H -0.693 -2.2376 0.7458,2-1|H 1.902 -0.9627 -0.5813,5-1',
  'N-amino-N-ethyl-hydroxylamine|C2H8N2O|20555317|3d|13|12|O 0.4413 -1.3578 -0.1503|N 0.4669 0.0080 0.359,0-1|N 1.6888 0.646 -0.0395,1-1|C -0.6379 0.6684 -0.2772,1-1|C -1.9591 0.0353 0.1079,3-1|H -0.6721 1.722 0.0295,3-1|H -0.5455 0.6605 -1.3719,3-1|H -2.0523 -0.99 -0.265,4-1|H -2.0909 0.0188 1.1954,4-1|H -2.7876 0.6126 -0.3165,4-1|H 1.7461 1.5623 0.4041,2-1|H 2.4708 0.1081 0.3316,2-1|H 0.4365 -1.8403 0.6937,0-1',
  'N-amino-N-ethyl-nitrous amide|C2H7N3O|23266213|3d|13|12|O 1.664 -1.093 0.2162|N 0.1291 0.3474 0.2322|N 0.7789 1.6155 0.0155,1-1|N 0.7519 -0.591 -0.4518,0-2,1-1|C -1.2779 0.5072 -0.1129,1-1|C -2.046 -0.786 0.1008,4-1|H -1.7333 1.2746 0.5271,4-1|H -1.4122 0.8353 -1.1535,4-1|H -1.7385 -1.5739 -0.5949,5-1|H -1.9244 -1.1588 1.1239,5-1|H -3.1154 -0.6121 -0.0607,5-1|H 0.3346 2.3246 0.599,2-1|H 1.7427 1.5633 0.3476,2-1',
  'N-amino-N-formyl-formamide|C2H4N2O2|20434304|3d|10|9|O 2.349 -0.1183 0|O -2.3293 -0.153 0|N 0.0085 0.0597 0|N -0.0561 1.4497 0,2-1|C 1.2262 -0.6109 0,0-2,2-1|C -1.1984 -0.6271 0,1-2,2-1|H 1.0974 -1.7062 -1.0E-4,4-1|H -1.0539 -1.7204 0,5-1|H 0.4616 1.7747 -0.8158,3-1|H 0.4618 1.7747 0.8157,3-1',
  'N-amino-N-hydroxy-acetamide|C2H6N2O2|17926168|3d|12|11|O 1.2206 1.3187 -0.0023|O -1.2409 -1.2513 -0.0029|N 0.6784 0.0279 5.0E-4,0-1|N 1.5242 -1.0577 0.0014,2-1|C -0.682 -0.1529 0.0023,1-2,2-1|C -1.5004 1.1153 0.0011,4-1|H -1.2857 1.6977 -0.8992,5-1|H -2.5653 0.866 0.0116,5-1|H -1.2719 1.709 0.8906,5-1|H 2.2866 -0.8384 -0.6383,3-1|H 1.9422 -1.1079 0.9295,3-1|H 1.8404 1.2449 0.7427,0-1',
  'N-amino-N-hydroxy-carbamic acid ethyl ester|C3H8N2O3|17779848|3d|16|15|O 0.8253 -0.3016 0.0030|O -1.3598 -1.6959 0.0033|O -0.2944 1.6981 0.0030|N -1.4502 -0.2978 1.0E-4,1-1|N -2.6871 0.3035 -0.0084,3-1|C 2.0678 0.4108 -0.0022,0-1|C 3.2074 -0.5856 -0.0042,5-1|C -0.309 0.4686 0.0053,0-1,2-2,3-1|H 2.1241 1.0391 -0.8979,5-1|H 2.1298 1.0424 0.8909,5-1|H 3.1539 -1.234 0.8766,6-1|H 3.1482 -1.2371 -0.8823,6-1|H 4.1741 -0.0743 -0.0082,6-1|H -3.2782 -0.2269 0.6301,4-1|H -3.0802 0.1623 -0.9381,4-1|H -2.0044 -1.9099 -0.6919,1-1',
  'N-amino-N-hydroxy-formamide|CH4N2O2|18681454|3d|9|8|O -1.6131 -0.7875 -0.0016|O 1.865 -0.0202 -0.0025|N -0.4604 0.0086 6.0E-4,0-1|N -0.5656 1.3789 4.0E-4,2-1|C 0.774 -0.5799 0.0032,1-2,2-1|H 0.6997 -1.6803 0.0083,4-1|H -1.3106 1.6186 -0.6522,3-1|H -0.9014 1.6521 0.9229,3-1|H -2.1509 -0.3107 0.6528,0-1',
  'N-amino-N-hydroxy-nitrous amide|H3N3O2|21884714|3d|8|7|O 0.4061 1.3665 -0.1166|O -1.7187 -0.0583 0.0848|N 0.3704 -0.0231 0.3037,0-1|N 1.6058 -0.6607 -0.044,2-1|N -0.6636 -0.6244 -0.2278,1-2,2-1|H 1.6593 -1.5688 0.4177,3-1|H 2.3738 -0.1104 0.3386,3-1|H 0.3547 1.7996 0.7524,0-1',
  'N-amino-N-isopropyl-formamide|C4H10N2O|12933282|3d|17|16|O 2.1315 -0.9382 -0.0027|N 0.2746 0.4752 0.0019|N -0.1653 1.7937 0.0066,1-1|C -0.7198 -0.576 -0.0020,1-1|C -1.5693 -0.4583 -1.2605,3-1|C -1.5733 -0.4735 1.2554,3-1|C 1.6215 0.1771 0.0012,0-2,1-1|H -0.2209 -1.5519 -0.0070,3-1|H -2.242 -1.3193 -1.3425,4-1|H -2.1972 0.4391 -1.2663,4-1|H -0.9433 -0.4387 -2.1596,4-1|H -0.9495 -0.4627 2.156,5-1|H -2.2449 -1.3364 1.326,5-1|H -2.2024 0.423 1.2694,5-1|H -0.7569 1.9376 0.8213,2-1|H -0.7361 1.9494 -0.8207,2-1|H 2.2459 1.0869 0.0047,6-1',
  'N-amino-N-methyl-carbamic acid ethyl ester|C4H10N2O2|11217246|3d|18|17|O -0.8497 -0.3073 3.0E-4|O 0.2657 1.6932 3.0E-4|N 1.4508 -0.2971 1.0E-4|N 1.4094 -1.6902 4.0E-4,2-1|C -2.0925 0.4044 -3.0E-4,0-1|C 0.2859 0.4637 6.0E-4,0-1,1-2,2-1|C -3.2317 -0.5927 -5.0E-4,4-1|C 2.7623 0.3259 -0.0010,2-1|H -2.1524 1.0345 0.8941,4-1|H -2.1518 1.0341 -0.8948,4-1|H -4.1986 -0.0819 -0.0010,6-1|H -3.1745 -1.2428 -0.8799,6-1|H -3.1752 -1.2424 0.8791,6-1|H 2.6866 1.4164 -0.0010,7-1|H 3.307 0.0088 -0.8955,7-1|H 3.3084 0.0090 0.8927,7-1|H 1.9301 -2.0084 0.8166,3-1|H 1.9291 -2.0087 -0.8164,3-1',
  'N-amino-N-methyl-carbamic acid methyl ester|C3H8N2O2|316932|3d|15|14|O 1.192 0.6727 1.0E-4|O 0.5474 -1.5252 4.0E-4|N -1.0491 0.1532 1.0E-4|N -1.3173 1.5209 3.0E-4,2-1|C -2.19 -0.7448 -7.0E-4,2-1|C 0.2554 -0.3307 6.0E-4,0-1,1-2,2-1|C 2.5616 0.254 -6.0E-4,0-1|H -1.8747 -1.7915 -7.0E-4,4-1|H -2.7916 -0.5564 -0.8952,4-1|H -2.7927 -0.5566 0.893,4-1|H -1.8956 1.7159 0.8165,3-1|H -1.8948 1.7162 -0.8165,3-1|H 2.7797 -0.3282 0.8997,6-1|H 3.19 1.1485 -0.0010,6-1|H 2.7787 -0.3281 -0.9012,6-1',
  'N-amino-N-methyl-formamide|C2H6N2O|12962|3d|11|10|O -1.8772 0.0221 0|N 0.4556 -0.0257 0|N 1.5874 -0.8306 0,1-1|C 0.6415 1.4116 0,1-1|C -0.8073 -0.5774 0,0-2,1-1|H -0.3169 1.9382 0,3-1|H 1.2037 1.6987 -0.8939,3-1|H 1.2037 1.6987 0.8939,3-1|H 2.1416 -0.5754 0.8164,2-1|H 2.1418 -0.5752 -0.8162,2-1|H -0.7762 -1.6805 0,4-1',
  'N-amino-N-methylol-formamide|C2H6N2O2|19882108|3d|12|11|O 1.6402 1.0959 0.4635|O -1.832 0.907 0.01|N 0.0265 -0.4953 -0.1319|N 0.4599 -1.7855 0.1484,2-1|C 0.9942 0.4628 -0.63,0-1,2-1|C -1.2889 -0.1849 0.14,1-2,2-1|H 1.737 -0.042 -1.2563,4-1|H 0.478 1.2286 -1.2173,4-1|H 0.7759 -2.1952 -0.7297,3-1|H 1.284 -1.7068 0.743,3-1|H -1.8553 -1.0539 0.5171,5-1|H 2.2742 1.7318 0.0907,0-1',
  'N-amino-N-nitro-nitramide|H2N4O4|14916100|3d|10|9|O -2.249 0.4206 0.1483|O 2.1777 0.5205 -0.2835|O -1.1651 -1.4183 -0.3764|O 1.2853 -1.3969 0.3224|N -0.0116 0.4413 0.2064|N -1.2121 -0.2333 -0.0259,0-1,2-2,4-1|N 1.2227 -0.1908 0.0546,1-1,3-2,4-1|N -0.0479 1.857 -0.0458,4-1|H 0.7165 2.3107 0.4533,7-1|H 0.1164 2.0262 -1.0378,7-1',
  'N-amino-N-propyl-formamide|C4H10N2O|53657|3d|17|16|O 1.5017 1.7012 0.0093|N 0.7671 -0.5135 0.1041|N 1.0996 -1.8481 -0.1287,1-1|C -0.5405 -0.2122 0.6173,1-1|C -1.5608 0.0164 -0.4915,3-1|C -2.9443 0.3578 0.0434,4-1|C 1.6771 0.4984 -0.1539,0-2,1-1|H -0.4773 0.6881 1.2407,3-1|H -0.8656 -1.0298 1.2727,3-1|H -1.2221 0.8286 -1.1463,4-1|H -1.6338 -0.879 -1.1205,4-1|H -2.9165 1.2738 0.6421,5-1|H -3.6437 0.5125 -0.784,5-1|H -3.3311 -0.4518 0.6703,5-1|H 0.3622 -2.2497 -0.706,2-1|H 1.0587 -2.3294 0.7688,2-1|H 2.6321 0.1059 -0.543,6-1',
  'N-amino-N-ureido-acetamide|C3H8N4O2|23182823|3d|17|16|O -2.6798 0.0984 -0.4091|O 1.5988 -0.1029 -1.3646|N -0.5817 -0.5642 0.3112|N 0.6583 -0.1726 0.7605,2-1|N -0.8409 -1.916 0.1762,2-1|N 2.8567 0.4265 0.4822|C -1.5502 0.3757 6.0E-4,0-2,2-1|C -1.1494 1.8204 0.1886,6-1|C 1.6882 0.0347 -0.1455,1-2,3-1,5-1|H 0.7701 -0.0613 1.7622,3-1|H -0.3711 2.0922 -0.5292,7-1|H -2.0183 2.4626 0.015,7-1|H -0.7983 1.993 1.2097,7-1|H -0.4764 -2.3689 1.0131,4-1|H -0.2661 -2.2498 -0.5964,4-1|H 2.9075 0.5353 1.4894,5-1|H 3.7001 0.6176 -0.0481,5-1',
  'N-aminocarbamic acid (2-hydroxy-1-methyl-ethyl) ester|C4H10N2O3|236170|3d|19|18|O -0.1328 0.4564 0.2458|O -2.7112 1.0955 -0.6169|O 1.3199 -1.3216 0.1962|N 2.0543 0.8626 -0.0769|N 3.3771 0.5025 -0.2233,3-1|C -1.2194 -0.4426 0.4622,0-1|C -2.4982 0.3749 0.5924,1-1,5-1|C -1.2955 -1.4128 -0.7069,5-1|C 1.1058 -0.115 0.1275,0-1,2-2,3-1|H -1.0604 -0.9863 1.4016,5-1|H -3.368 -0.2628 0.7755,6-1|H -2.4177 1.1047 1.4044,6-1|H -1.0931 -0.9169 -1.6628,7-1|H -0.5927 -2.2448 -0.6145,7-1|H -2.2879 -1.8746 -0.7629,7-1|H -1.9289 1.6539 -0.7654,1-1|H 1.8085 1.8457 -0.1236,3-1|H 3.9024 1.0091 0.4881,4-1|H 3.6876 0.8744 -1.1201,4-1',
  'N-aminocarbamic acid 1-hydroxyethyl ester|C3H8N2O3|20333438|3d|16|15|O -0.3776 0.6475 0.012|O -1.8423 -1.124 0.5985|O 0.8166 -1.2572 -0.4579|N 1.8558 0.7088 0.204|N 3.1243 0.1725 0.1444,3-1|C -1.6099 -0.0335 -0.285,0-1,1-1|C -2.7394 0.966 -0.1023,5-1|C 0.7724 -0.0801 -0.1136,0-1,2-2,3-1|H -1.5878 -0.4019 -1.3164,5-1|H -2.7488 1.3653 0.9184,6-1|H -2.6181 1.8169 -0.7802,6-1|H -3.7121 0.4977 -0.2829,6-1|H 1.7489 1.6785 0.4822,3-1|H -2.2408 -0.7822 1.4163,1-1|H 3.5425 0.2979 1.0653,4-1|H 3.664 0.7584 -0.4914,4-1',
  'N-aminocarbamic acid 2-carbazoyloxyethyl ester|C4H10N4O4|19744933|3d|22|21|O 1.3783 -0.2079 -0.2668|O -1.3747 -0.2156 0.2639|O 3.3153 -0.8638 0.7783|O -3.3162 -0.8628 -0.778|N 3.197 1.0893 -0.4689|N -3.1975 1.0898 0.4698|N 4.5144 1.4282 -0.2437,4-1|N -4.5148 1.4291 0.2447,5-1|C 0.7195 -1.3751 0.2378,0-1|C -0.7205 -1.3749 -0.2376,1-1,8-1|C 2.6929 -0.0685 0.0809,0-1,2-2,4-1|C -2.6936 -0.0679 -0.0803,1-1,3-2,5-1|H 1.2329 -2.2725 -0.1244,8-1|H 0.7488 -1.3462 1.3332,8-1|H -1.2316 -2.2744 0.1227,9-1|H -0.7476 -1.3483 -1.3332,9-1|H 2.6257 1.7049 -1.0381,4-1|H -2.6261 1.705 1.0393,5-1|H 4.513 2.3516 0.1877,6-1|H 4.9504 1.5455 -1.1573,6-1|H -4.5144 2.3634 -0.1625,7-1|H -4.9572 1.5208 1.1583,7-1',
  'N-aminocarbamic acid 2-chloroethyl ester|C3H7ClN2O2|239284|3d|15|14|Cl -3.0677 -1.1208 0.5476|O -0.2933 -0.1411 -0.2838|O 1.2994 1.3418 0.4503|N 1.8466 -0.8109 -0.2207|N 3.1941 -0.6484 0.022,3-1|C -1.3034 0.853 -0.0782,1-1|C -2.6603 0.2912 -0.4602,0-1,5-1|C 0.9845 0.2352 0.023,1-1,2-2,3-1|H -1.0826 1.7231 -0.7072,5-1|H -1.3017 1.1644 0.9733,5-1|H -3.447 1.0392 -0.3297,6-1|H -2.6599 -0.0528 -1.4985,6-1|H 1.5191 -1.7033 -0.5753,3-1|H 3.6789 -0.8532 -0.8507,4-1|H 3.468 -1.3818 0.6745,4-1',
  'N-aminocarbamic acid 2-hydroxyethyl ester|C3H8N2O3|308343|3d|16|15|O 0.1316 0.5062 -0.0017|O 3.7074 -0.191 0.0103|O -1.1511 -1.3994 -0.0019|N -2.1012 0.7135 0.0024|N -3.3814 0.2373 0.0034,3-1|C 1.3159 -0.2989 -0.0054,0-1|C 2.531 0.6085 -0.0067,1-1,5-1|C -1.0523 -0.1762 -3.0E-4,0-1,2-2,3-1|H 1.3284 -0.9433 0.8818,5-1|H 1.328 -0.9419 -0.8937,5-1|H 2.5337 1.2741 0.8627,6-1|H 2.5453 1.2392 -0.9012,6-1|H -1.9504 1.7167 0.0033,3-1|H 3.6925 -0.7168 0.8282,1-1|H -3.8485 0.6324 0.8185,4-1|H -3.8506 0.6345 -0.8094,4-1',
  'N-aminocarbamic acid 2-hydroxypropyl ester|C4H10N2O3|3017679|3d|19|18|O 0.1308 -0.3001 0.2194|O -2.3372 -1.3148 -0.538|O 1.5594 1.397 -0.3748|N 2.3437 -0.7092 0.2023|N 3.6683 -0.373 0.0192,3-1|C -2.2629 -0.1901 0.3369,1-1|C -0.9793 0.5708 0.0301,0-1,5-1|C -3.4912 0.6813 0.123,5-1|C 1.3686 0.2382 -0.0182,0-1,2-2,3-1|H -2.2336 -0.5756 1.3619,5-1|H -0.9824 0.9066 -1.0141,6-1|H -0.885 1.4384 0.6932,6-1|H -3.5615 1.0132 -0.9187,7-1|H -4.4044 0.1143 0.3337,7-1|H -3.4717 1.5617 0.7725,7-1|H -3.152 -1.8001 -0.3226,1-1|H 2.1165 -1.653 0.4971,3-1|H 4.0494 -1.0302 -0.6602,4-1|H 4.1472 -0.5674 0.8976,4-1',
  'N-aminocarbamic acid allyl ester|C4H8N2O2|11137137|3d|16|15|O 0.1903 -0.3802 0.1673|O -1.2332 1.4024 -0.0974|N -2.0105 -0.7814 0.0025|N -3.3332 -0.4202 -0.1435,2-1|C 1.3026 0.5215 0.1962,0-1|C 2.5568 -0.2693 0.3689,4-1|C -1.0399 0.1956 0.0134,0-1,1-2,2-1|C 3.5672 -0.2684 -0.5075,5-2|H 1.3222 1.1034 -0.7327,4-1|H 1.1918 1.2062 1.0448,4-1|H 2.6457 -0.8756 1.2664,5-1|H -1.7815 -1.7651 0.099,2-1|H 4.4544 -0.8641 -0.3231,7-1|H 3.5293 0.3205 -1.4172,7-1|H -3.8335 -0.7971 0.6604,3-1|H -3.689 -0.9217 -0.9563,3-1',
  'N-aminocarbamic acid amino ester|CH5N3O2|22164605|3d|11|10|O -1.0873 0.7662 -2.0E-4|O -0.0914 -1.3151 0|N 1.1526 0.6406 2.0E-4|N 2.3717 -0.0071 -2.0E-4,2-1|N -2.3269 0.0045 0,0-1|C -0.0187 -0.0892 2.0E-4,0-1,1-2,2-1|H 1.1451 1.6553 1.0E-4,2-1|H 2.8851 0.3289 0.8137,3-1|H 2.8846 0.3289 -0.8144,3-1|H -2.2201 -0.5839 0.8251,4-1|H -2.22 -0.5843 -0.8248,4-1',
  'N-aminocarbamic acid ethyl ester|C3H8N2O2|20064|3d|15|14|O -0.6808 0.4533 1.0E-4|O 0.6702 -1.4039 0|N 1.5431 0.7459 1.0E-4|N 2.8539 0.3181 -3.0E-4,2-1|C -1.8347 -0.3948 -1.0E-4,0-1|C -3.0797 0.4663 -1.0E-4,4-1|C 0.528 -0.1849 2.0E-4,0-1,1-2,2-1|H -1.8223 -1.0275 -0.8946,4-1|H -1.8225 -1.0278 0.8941,4-1|H -3.9823 -0.151 -3.0E-4,5-1|H -3.0973 1.1183 0.8795,5-1|H -3.0971 1.1185 -0.8795,5-1|H 1.3556 1.7429 1.0E-4,2-1|H 3.3023 0.7371 0.8134,3-1|H 3.3016 0.7366 -0.8146,3-1',
  'N-aminocarbamic acid isopropyl ester|C4H10N2O2|235149|3d|18|17|O -0.4253 0.6742 0.1987|O 0.8831 -1.0845 0.8836|N 1.7553 0.6726 -0.3554|N 3.0313 0.1509 -0.3786,2-1|C -1.6125 -0.1128 0.1998,0-1|C -2.8221 0.8058 0.1183,4-1|C -1.5652 -1.0921 -0.9632,4-1|C 0.7554 -0.0142 0.2968,0-1,1-2,2-1|H -1.6722 -0.6645 1.1463,4-1|H -3.7573 0.238 0.1377,5-1|H -2.823 1.5102 0.9572,5-1|H -2.7947 1.4074 -0.7969,5-1|H -2.5127 -1.6332 -1.0556,6-1|H -0.7753 -1.8402 -0.849,6-1|H -1.3731 -0.5692 -1.907,6-1|H 1.5808 1.5556 -0.8235,2-1|H 3.6498 0.8642 0.0051,3-1|H 3.2922 0.0503 -1.3587,3-1',
  'N-aminocarbamic acid methoxymethyl ester|C3H8N2O3|23423622|3d|16|15|O 0.2489 0.3138 0.8018|O 2.2152 -0.3638 -0.396|O -0.808 -1.2639 -0.4903|N -1.8841 0.669 0.2087|N -3.0719 0.3495 -0.414,3-1|C 1.4536 -0.4736 0.8049,0-1,1-1|C -0.8163 -0.1957 0.1137,0-1,2-2,3-1|C 2.6626 0.9649 -0.6288,1-1|H 2.0633 -0.1498 1.656,5-1|H 1.2135 -1.5301 0.9702,5-1|H 3.2794 0.9652 -1.5317,7-1|H 3.2715 1.3189 0.2087,7-1|H 1.8148 1.637 -0.7905,7-1|H -1.8239 1.5393 0.7265,3-1|H -3.7944 0.357 0.3047,4-1|H -3.2932 1.1202 -1.0431,4-1',
  'N-aminocarbamic acid methyl ester|C2H6N2O2|80519|3d|12|11|O -1.0983 -0.7082 -1.0E-4|O -0.0487 1.3345 -1.0E-4|N 1.1442 -0.6556 -1.0E-4|N 2.3737 -0.0315 2.0E-4,2-1|C -0.0019 0.1081 -2.0E-4,0-1,1-2,2-1|C -2.3689 -0.0474 2.0E-4,0-1|H 1.1121 -1.6696 0,2-1|H -3.1496 -0.8126 2.0E-4,5-1|H -2.4771 0.565 -0.9001,5-1|H -2.4768 0.5647 0.9007,5-1|H 2.8807 -0.3759 -0.814,3-1|H 2.8808 -0.3769 0.814,3-1',
  'N-aminocarbamic acid prop-1-ynyl ester|C4H6N2O2|20186351|3d|14|13|O -0.0198 -0.9065 2.0E-4|O -0.7693 1.2693 0|N -2.2322 -0.531 3.0E-4|N -3.3594 0.2629 -4.0E-4,2-1|C -0.9873 0.0606 4.0E-4,0-1,1-2,2-1|C 3.7557 0.3972 2.0E-4|C 1.2387 -0.4721 -5.0E-4,0-1|C 2.3735 -0.0803 -2.0E-4,5-1,6-3|H -2.3458 -1.5392 2.0E-4,2-1|H -3.9102 -0.0057 -0.8148,3-1|H -3.9113 -0.0058 0.8132,3-1|H 4.3638 -0.1705 -0.7105,5-1|H 3.8024 1.4536 -0.2808,5-1|H 4.2042 0.2898 0.9925,5-1',
  'N-aminocarbamic acid propyl ester|C4H10N2O2|13240964|3d|18|17|O -0.1267 -0.4965 0.0014|O 1.1665 1.4013 0.0013|N 2.1155 -0.7159 -0.0017|N 3.4102 -0.2417 -0.0027,2-1|C -2.5177 -0.6087 0.0049|C -1.3008 0.3037 0.0040,0-1,4-1|C -3.8149 0.1798 -0.0075,4-1|C 1.0679 0.178 3.0E-4,0-1,1-2,2-1|H -2.4791 -1.2745 -0.8657,4-1|H -2.4871 -1.262 0.885,4-1|H -1.31 0.94 -0.8888,5-1|H -1.308 0.9392 0.8974,5-1|H -3.8827 0.8098 -0.9002,6-1|H -4.6724 -0.5003 -0.0061,6-1|H -3.891 0.8239 0.8745,6-1|H 1.9637 -1.719 -0.0023,2-1|H 3.872 -0.6436 -0.8175,3-1|H 3.8738 -0.645 0.8104,3-1',
  'N-aminocarbamoyl chloride|CH3ClN2O|17888768|3d|8|7|Cl 1.924 -0.6884 -1.0E-4|O 0.3033 1.3971 0|N -0.6744 -0.6945 1.0E-4|N -1.9561 -0.1857 -1.0E-4,2-1|C 0.4032 0.1716 1.0E-4,0-1,1-2,2-1|H -0.5502 -1.7015 0,2-1|H -2.4296 -0.5757 0.8139,3-1|H -2.4293 -0.5756 -0.8141,3-1',
  'N-aminohydroxylamine|H4N2O|15568012|3d|7|6|O -1.186 -0.2671 0|N 0.0147 0.5445 0,0-1|N 1.1713 -0.2773 0,1-1|H -0.072 1.017 -0.8987,1-1|H 1.1404 -0.8975 -0.808,2-1|H 1.9962 0.3082 -0.1228,2-1|H -1.6247 0.0974 0.787,0-1',
  'N-aminooxy-N-methoxy-acetamide|C3H8N2O3|20289420|3d|16|15|O 0.8588 -1.1696 0.469|O 0.9395 1.0676 -0.4919|O -1.898 -0.8248 0.5161|N 0.196 -0.0104 0.0135,0-1,1-1|N 1.8565 1.5906 0.5058,1-1|C -1.1724 0.063 0.0642,2-2,3-1|C -1.7734 1.3482 -0.4489,5-1|C 0.993 -2.0646 -0.6278,0-1|H -1.4762 1.5133 -1.4882,6-1|H -2.8646 1.287 -0.4051,6-1|H -1.4428 2.1872 0.1696,6-1|H 1.5349 -2.9493 -0.2824,7-1|H 1.5672 -1.601 -1.4364,7-1|H 0.0118 -2.3819 -0.9945,7-1|H 1.6244 0.9996 1.3029,4-1|H 1.4275 2.4956 0.6932,4-1',
  'N-aminooxyhydroxylamine|H4N2O2|17868911|3d|8|7|O 0.5856 -0.4368 -0.423|O -1.5462 0.4808 -0.1419|N -0.6108 -0.4896 0.3938,0-1,1-1|N 1.5714 0.4456 0.1711,0-1|H -1.0285 -1.3647 0.0808,2-1|H 2.3739 -0.1795 0.2256,3-1|H 1.748 1.0797 -0.6064,3-1|H -1.7891 0.9381 0.6807,1-1',
  'N-azido-N-ethyl-formamide|C3H6N4O|20379868|3d|14|13|O -2.733 0.3718 0.0958|N -0.3924 0.3133 0.0706|N 0.7236 1.038 -0.255,1-1|N 1.8276 0.4983 -0.0535,2-2|N 2.8298 -0.0125 0.1382,3-2|C -0.3089 -1.0276 0.6276,1-1|C -0.3068 -2.0567 -0.4864,5-1|C -1.6399 0.8755 -0.1373,0-2,1-1|H 0.5658 -1.1325 1.2763,5-1|H -1.1846 -1.2026 1.264,5-1|H -1.2121 -1.982 -1.0982,6-1|H 0.554 -1.9259 -1.15,6-1|H -0.2627 -3.0673 -0.0687,6-1|H -1.5617 1.8908 -0.5622,7-1',
  'N-azidocarbamic acid isopropyl ester|C4H8N4O2|23087914|3d|18|17|O -1.177 0.5383 -0.081|O -0.3582 -1.4944 0.6097|N 1.051 0.2251 -0.0387|N 2.1747 -0.492 0.1801,2-1|N 3.2179 0.1381 -0.0735,3-2|N 4.169 0.7228 -0.3082,4-2|C -2.5069 0.0716 0.1247,0-1|C -3.3904 1.2408 0.5323,6-1|C -3.0047 -0.5986 -1.1469,6-1|C -0.1753 -0.3518 0.2015,0-1,1-2,2-1|H -2.5397 -0.6529 0.9483,6-1|H -3.3906 2.0183 -0.2396,7-1|H -4.4219 0.9204 0.7077,7-1|H -3.0081 1.7065 1.4471,7-1|H -2.9684 0.0957 -1.9937,8-1|H -4.0328 -0.9553 -1.0315,8-1|H -2.3715 -1.4515 -1.4128,8-1|H 1.1447 1.1778 -0.3771,2-1',
  'N-bromo-N,N\'-dimethyl-formamidine|C3H7BrN2|22760518|3d|13|12|Br -1.5756 1.5751 0.0269|N -0.9576 -0.1705 -0.0418,0-1|N 1.3765 0.4369 -0.0425|C -1.9356 -1.2406 0.0182,1-1|C 0.4012 -0.4074 0.0041,1-1,2-2|C 2.6911 -0.1935 0.0351,2-1|H -2.1658 -1.4828 1.0606,3-1|H -1.5587 -2.1452 -0.471,3-1|H -2.8661 -0.9624 -0.4882,3-1|H 0.6117 -1.4903 0.0811,4-1|H 2.8693 -0.8459 -0.8263,5-1|H 2.8055 -0.768 0.9607,5-1|H 3.4613 0.5838 0.0296,5-1',
  'N-but-3-enylhydroxylamine|C4H9NO|10153998|3d|15|14|O -2.4394 -0.7365 -0.0724|N -1.91 0.5649 0.2873,0-1|C 0.3811 -0.3064 0.2939|C -0.6102 0.6491 -0.3694,1-1,2-1|C 1.7205 -0.25 -0.3806,2-1|C 2.8581 0.0789 0.2413,4-2|H 0.4742 -0.0653 1.3605,2-1|H 0.0227 -1.3412 0.2329,2-1|H -0.2438 1.6787 -0.2817,3-1|H -0.7077 0.4349 -1.4413,3-1|H 1.7604 -0.5087 -1.4356,4-1|H -2.5728 1.1781 -0.1856,1-1|H 3.7965 0.0936 -0.3022,5-1|H 2.8751 0.338 1.294,5-1|H -2.6917 -1.0561 0.8104,0-1',
  'N-but-3-enylnitrous amide|C4H8N2O|23618323|3d|15|14|O -3.2534 -0.5171 0.0836|N -1.3026 0.1319 0.3648|N -2.3576 0.185 -0.3962,0-2,1-1|C 1.1364 0.1837 0.6028|C -0.0465 0.2991 -0.3577,1-1,3-1|C 2.4405 0.3327 -0.1248,3-1|C 3.3832 -0.6152 -0.1726,5-2|H 1.0753 0.9668 1.3687,3-1|H 1.0993 -0.7789 1.1288,3-1|H -0.0214 1.2805 -0.8509,4-1|H 0.0471 -0.4665 -1.1406,4-1|H 2.6252 1.2767 -0.6309,5-1|H -1.3089 -0.7312 0.9056,1-1|H 4.3082 -0.4428 -0.7118,6-1|H 3.2514 -1.5723 0.3195,6-1',
  'N-but-3-ynyl-N-hydrazino-hydroxylamine|C4H9N3O|20590711|3d|17|16|O 1.2807 1.5581 -0.283|N 1.1254 0.1896 0.183,0-1|N 2.0993 -0.6696 -0.4147,1-1|N 3.3109 -0.6651 0.3315,2-1|C -0.1918 -0.2122 -0.2982,1-1|C -1.2947 0.2952 0.6287,4-1|C -2.6221 -0.091 0.1291,5-1|C -3.7077 -0.405 -0.2764,6-3|H -0.2666 -1.3099 -0.3183,4-1|H -0.3632 0.1218 -1.3318,4-1|H -1.1519 -0.109 1.6383,5-1|H -1.2492 1.3877 0.7118,5-1|H 2.2854 -0.3544 -1.3662,2-1|H 1.499 1.9889 0.5607,0-1|H 3.7005 0.2766 0.3259,3-1|H 3.9932 -1.2576 -0.1394,3-1|H -4.6706 -0.6836 -0.6363,7-1',
  'N-but-3-ynylhydroxylamine|C4H7NO|10219373|3d|13|12|O 2.3855 -0.7788 0.2774|N 1.9681 0.5334 -0.1777,0-1|C 0.5813 0.6697 0.2543,1-1|C -0.3366 -0.2553 -0.5425,2-1|C -1.7297 -0.1332 -0.0896,3-1|C -2.8685 -0.0357 0.2781,4-3|H 0.2723 1.711 0.1026,2-1|H 0.4953 0.4728 1.3308,2-1|H -0.277 -0.0122 -1.6104,3-1|H -0.0234 -1.3007 -0.4351,3-1|H 2.5646 1.1319 0.3922,1-1|H 2.7683 -1.1203 -0.5483,0-1|H -3.8786 0.0509 0.6043,5-1',
  'N-butoxyhydroxylamine|C4H11NO2|22360466|3d|18|17|O -1.2451 -0.6792 -0.2329|O -3.0865 0.7559 -0.3928|N -2.493 -0.2971 0.4068,0-1,1-1|C 1.121 -0.313 -0.2655|C 2.2909 0.4403 0.3612,3-1|C -0.2031 0.0648 0.3833,0-1,3-1|C 3.6158 0.0283 -0.26,4-1|H 1.0708 -0.1092 -1.3425,3-1|H 1.2732 -1.3957 -0.1724,3-1|H 2.3255 0.245 1.4394,4-1|H 2.1512 1.5197 0.2313,4-1|H -0.1727 -0.1646 1.4556,5-1|H -0.3856 1.139 0.2554,5-1|H 3.6271 0.238 -1.3344,6-1|H 4.4395 0.5808 0.2027,6-1|H 3.8011 -1.041 -0.1164,6-1|H -3.0884 -1.0892 0.1696,2-1|H -3.2811 1.3987 0.3098,1-1',
  'N-butyl-N-hydroxy-nitrous amide|C4H10N2O2|353194|3d|18|17|O 1.0791 -1.3198 -0.3344|O 3.2528 -0.0157 0.263|N 1.1514 0.0219 0.2353,0-1|N 2.2682 0.6014 -0.1601,1-2,2-1|C -1.2887 -0.1185 0.2523|C -2.6012 0.502 -0.2332,4-1|C -0.0622 0.6657 -0.2063,2-1,4-1|C -3.7995 -0.337 0.1834,5-1|H -1.3004 -0.1757 1.3485,4-1|H -1.2581 -1.1506 -0.1176,4-1|H -2.5891 0.5909 -1.3257,5-1|H -2.7061 1.5138 0.1748,5-1|H -0.1217 1.6817 0.2063,6-1|H -0.0854 0.7651 -1.3009,6-1|H -3.8561 -0.4259 1.273,7-1|H -4.7266 0.1265 -0.1681,7-1|H -3.7413 -1.3442 -0.2416,7-1|H 1.127 -1.8456 0.4827,0-1',
  'N-butyl-N-nitro-nitramide|C4H9N3O4|12418769|3d|20|19|O 0.7892 -2.1877 0.0467|O 0.4741 2.2126 -0.4294|O 2.6258 -1.0045 0.3333|O 1.9948 1.3186 0.8808|N 0.776 -0.0135 -0.5371|N 1.4408 -1.1371 0.0023,0-1,2-2,4-1|N 1.1132 1.251 0.0155,1-1,3-2,4-1|C -1.5895 0.0098 0.1453|C -0.5794 -0.1885 -0.9799,4-1,7-1|C -3.0331 -0.2028 -0.316,7-1|C -4.0121 -0.0579 0.8386,9-1|H -1.5174 1.0149 0.5761,7-1|H -1.3765 -0.6938 0.9605,7-1|H -0.8008 0.5299 -1.7817,8-1|H -0.7357 -1.1623 -1.4635,8-1|H -3.1404 -1.2021 -0.7533,9-1|H -3.2836 0.5235 -1.0979,9-1|H -3.9519 0.9414 1.2813,10-1|H -5.0372 -0.2125 0.4876,10-1|H -3.8069 -0.7942 1.6222,10-1',
  'N-butylhydroxylamine|C4H11NO|10034579|3d|17|16|O -2.2902 -0.9217 -0.2738|N -2.003 0.3418 0.3779,0-1|C 0.408 -0.087 0.2742|C 1.7362 0.3614 -0.3366,2-1|C -0.7441 0.7979 -0.1989,1-1,2-1|C 2.8932 -0.4924 0.1571,3-1|H 0.23 -1.1341 -3.0E-4,2-1|H 0.4768 -0.0496 1.3689,2-1|H 1.9294 1.4095 -0.0797,3-1|H 1.6831 0.2995 -1.4298,3-1|H -0.5674 1.8306 0.1227,4-1|H -0.8035 0.807 -1.2941,4-1|H 3.8323 -0.1545 -0.2923,5-1|H 2.994 -0.4256 1.2451,5-1|H 2.7473 -1.5437 -0.1109,5-1|H -2.7685 0.916 0.027,1-1|H -2.4759 -1.4671 0.5092,0-1',
  'N-butylnitramide|C4H10N2O2|123183|3d|18|17|O -3.0706 -0.8276 -0.1944|O -2.2924 1.222 0.103|N -0.9297 -0.5419 0.1907|N -2.1749 -0.0044 0.0128,0-1,1-2,2-1|C 1.5169 -0.4148 0.1194|C 2.7176 0.4799 -0.1907,4-1|C 0.2017 0.3337 -0.0902,2-1,4-1|C 4.0312 -0.2469 0.0495,5-1|H 1.5494 -1.3021 -0.5258,4-1|H 1.5806 -0.7678 1.1566,4-1|H 2.6856 1.3778 0.4373,5-1|H 2.6749 0.812 -1.2345,5-1|H 0.1876 1.2072 0.5737,6-1|H 0.1524 0.6934 -1.1257,6-1|H 4.8756 0.4107 -0.1794,7-1|H 4.1199 -0.5624 1.094,7-1|H 4.11 -1.1348 -0.5859,7-1|H -0.8848 -1.4367 -0.2913,2-1',
  'N-butylnitrous amide|C4H10N2O|41855|3d|17|16|O -3.3265 0.3613 0.2808|N -1.3128 0.2923 -0.2172|N -2.4259 -0.3775 -0.1302,0-2,1-1|C 1.1345 0.3497 -0.0936|C 2.3978 -0.4787 0.1434,3-1|C -0.1194 -0.5191 -0.0090,1-1,3-1|C 3.6524 0.372 0.0258,4-1|H 1.0835 1.1542 0.6511,3-1|H 1.1882 0.8266 -1.0805,3-1|H 2.45 -1.2958 -0.5855,4-1|H 2.3631 -0.9343 1.1399,4-1|H -0.0611 -1.3104 -0.7678,5-1|H -0.1538 -1.0037 0.9759,5-1|H 4.5429 -0.24 0.1998,6-1|H 3.7342 0.8149 -0.9719,6-1|H 3.6475 1.182 0.7623,6-1|H -1.3372 1.0885 0.4175,1-1',
  'N-carbamoyl-2,2-dichloro-acetamide|C3H4Cl2N2O2|116056|3d|13|12|Cl 2.6457 -0.1932 -1.4596|Cl 2.6415 -0.197 1.4617|O 0.465 1.4506 0.0011|O -2.322 1.0984 0.0016|N -0.6891 -0.5725 -0.0017|N -2.9263 -1.1181 -0.0012|C 0.4587 0.2206 -8.0E-4,2-2,4-1|C 1.7276 -0.6004 -7.0E-4,0-1,1-1,6-1|C -2.001 -0.0885 -5.0E-4,3-2,4-1,5-1|H 1.5355 -1.6761 -0.0024,7-1|H -0.5795 -1.5829 -0.0031,4-1|H -3.9228 -0.9278 -2.0E-4,5-1|H -2.6419 -2.0917 -0.0029,5-1',
  'N-carbamoyl-2-(methylamino)acetamide|C4H9N3O2|23177840|3d|18|17|O 0.2666 -1.4423 0.0055|O -2.5234 -1.061 -0.0169|N 2.6874 -0.2687 0.0055|N -0.8724 0.5914 0.0132|N -3.1033 1.1622 -0.0038|C 1.5344 0.6198 0.0020,2-1|C 0.2693 -0.2138 0.0166,0-2,3-1,5-1|C 3.9311 0.49 -0.0188,2-1|C -2.1897 0.1223 -0.0032,1-2,3-1,4-1|H 1.5247 1.2405 -0.9013,5-1|H 1.5344 1.2691 0.8851,5-1|H 2.6689 -0.8473 0.8452,2-1|H -0.7455 1.6001 0.0201,3-1|H 4.003 1.1033 -0.9228,7-1|H 4.7795 -0.2013 -0.0217,7-1|H 4.025 1.1353 0.8608,7-1|H -2.8078 2.1325 0.0077,4-1|H -4.1018 0.9833 -0.0152,4-1',
  'N-carbamoyl-2-chloro-acetamide|C3H5ClN2O2|78516|3d|13|12|Cl 3.1229 0.3502 -0.7647|O 0.8033 -1.42 0.1815|O -1.9612 -1.1068 -0.2486|N -0.4006 0.5772 0.184|N -2.6228 1.0902 -0.1331|C 0.7522 -0.1971 0.2977,1-2,3-1|C 1.986 0.6279 0.5639,0-1,5-1|C -1.6799 0.0783 -0.0807,2-2,3-1,4-1|H -0.3212 1.5838 0.2985,3-1|H 1.7751 1.6985 0.6208,6-1|H 2.444 0.3015 1.5015,6-1|H -2.3712 2.0627 0.0084,4-1|H -3.5999 0.8879 -0.3163,4-1',
  'N-carbamoyl-2-cyano-acetamide|C4H5N3O2|74055|3d|14|13|O 0.4429 1.2572 -0.0162|O -2.3752 1.2189 0.0049|N -0.9375 -0.622 -0.0033|N -3.2212 -0.9173 0.0147|N 3.7868 0.2461 0.026|C 0.2938 0.0382 -0.0135,0-2,2-1|C 1.4464 -0.9463 -0.0224,5-1|C -2.1879 0.0037 0.0052,1-2,2-1,3-1|C 2.7519 -0.2785 0.0045,4-3,6-1|H 1.3637 -1.5663 -0.9222,6-1|H 1.3483 -1.604 0.8487,6-1|H -0.9346 -1.6386 -0.0027,2-1|H -4.1906 -0.6183 0.0217,3-1|H -3.0459 -1.9164 0.0148,3-1',
  'N-carbamoyl-2-hydroxy-acetamide|C3H6N2O3|23191080|3d|14|13|O -3.1683 0.1044 0.0102|O -0.881 -1.3176 -0.0034|O 1.9395 -1.1721 0.0018|N 0.4327 0.6124 -0.0018|N 2.7033 0.9948 0.0031|C -1.9622 0.8379 -0.0071,0-1|C -0.7699 -0.0948 -0.0037,1-2,3-1,5-1|C 1.7061 0.035 9.0E-4,2-2,3-1,4-1|H -1.9337 1.4559 -0.9099,5-1|H -1.9226 1.4786 0.8793,5-1|H 0.39 1.6281 -0.0026,3-1|H 2.4899 1.9865 0.0024,4-1|H 3.6835 0.7331 0.0053,4-1|H -3.8969 0.7484 0.0050,0-1',
  'N-carbamoyl-2-hydroxy-propionamide|C4H8N2O3|23461881|3d|17|16|O 2.8794 0.555 -0.2743|O 0.4585 1.5558 0.2222|O -2.313 1.0534 0.2868|N -0.6122 -0.4713 -0.2014|N -2.8181 -1.1317 -0.2126|C 1.8033 -0.3635 -0.3669,0-1|C 0.4983 0.3634 -0.0722,1-2,3-1,5-1|C 2.0453 -1.4822 0.6338,5-1|C -1.9413 -0.0789 -0.0154,2-2,3-1,4-1|H 1.7753 -0.7543 -1.3889,5-1|H 2.0041 -1.1055 1.6624,7-1|H 3.043 -1.9123 0.4934,7-1|H 1.3098 -2.2866 0.5404,7-1|H -0.4594 -1.4379 -0.4748,3-1|H 2.9472 0.8502 0.6499,0-1|H -2.4915 -2.0594 -0.4607,4-1|H -3.8198 -1.0057 -0.1136,4-1',
  'N-carbamoyl-2-isocyano-acetamide|C4H5N3O2|24802059|3d|14|13|O -0.4713 1.2417 0.0031|O 2.3514 1.2273 -0.0012|N 0.9291 -0.6252 7.0E-4|N 3.2151 -0.9019 -0.0023|N -2.7055 -0.2861 -9.0E-4|C -0.3057 0.025 0.0027,0-2,2-1|C -1.4492 -0.959 0.0033,4-1,5-1|C 2.1742 0.0107 -0.0011,1-2,2-1,3-1|C -3.7382 0.2674 -0.0043,4-3|H -1.3823 -1.5902 0.8958,6-1|H -1.3792 -1.5953 -0.8854,6-1|H 0.9341 -1.6418 6.0E-4,2-1|H 3.048 -1.9023 -0.0021,3-1|H 4.182 -0.5949 -0.0035,3-1',
  'N-carbamoyl-2-keto-acetamide|C3H4N2O3|22751786|3d|12|11|O -1.9757 -1.0931 0.1656|O 0.8551 -1.4585 -0.0801|O 2.9093 0.4835 0.4813|N -0.353 0.5597 -0.1241|N -2.5794 1.1208 0.0464|C -1.6578 0.0881 0.0403,0-2,3-1,4-1|C 0.7712 -0.2444 -0.1689,1-2,3-1|C 2.0302 0.5438 -0.3604,2-2,6-1|H -0.2322 1.5649 -0.2166,3-1|H -2.2965 2.0892 -0.0586,4-1|H -3.5712 0.9383 0.1568,4-1|H 2.0749 1.1434 -1.2832,7-1',
  'N-carbamoyl-2-methoxy-acetamide|C4H8N2O3|3082902|3d|17|16|O -2.6783 -0.2461 0.0079|O -0.2713 -1.4546 -0.0035|O 2.5243 -1.0537 0.0032|N 0.8618 0.5866 -0.0024|N 3.0883 1.1736 0.0035|C -1.5437 0.5938 -0.0092,0-1|C -0.2716 -0.2268 -0.0045,1-2,3-1,5-1|C 2.1823 0.1272 0.0013,2-2,3-1,4-1|C -3.8918 0.5001 0.0038,0-1|H -1.5522 1.2146 -0.9128,5-1|H -1.5442 1.2392 0.8769,5-1|H 0.7273 1.5943 -0.0040,3-1|H -3.953 1.1346 0.8932,8-1|H -4.728 -0.2041 0.0175,8-1|H -3.9619 1.1104 -0.9018,8-1|H 4.0882 1.0018 0.0064,4-1|H 2.7859 2.1418 0.0018,4-1',
  'N-carbamoyl-3-hydroxy-propionamide|C4H8N2O3|43558830|3d|17|16|O -3.1445 -0.51 0.712|O -0.5383 -1.1878 -0.3095|O 2.27 -1.2334 -0.0584|N 0.8751 0.6387 0.0159|N 3.1549 0.8648 0.2483|C -1.4964 1.0324 -0.1545|C -2.8654 0.3966 -0.3475,0-1,5-1|C -0.3631 0.0187 -0.1637,1-2,3-1,5-1|C 2.1077 -0.0201 0.0574,2-2,3-1,4-1|H -1.4658 1.5483 0.8128,5-1|H -1.3145 1.767 -0.9467,5-1|H -2.9258 -0.1488 -1.295,6-1|H -3.6425 1.1667 -0.3455,6-1|H 0.8921 1.6491 0.1265,3-1|H -2.5167 -1.2489 0.6442,0-1|H 3.0002 1.8629 0.3417,4-1|H 4.1142 0.539 0.3009,4-1',
  'N-carbamoyl-3-keto-propionamide|C4H6N2O3|19783123|3d|15|14|O 0.4377 1.3869 0.4647|O -2.2811 1.1308 -0.2113|O 2.8047 0.2444 -1.0802|N -0.7556 -0.5948 0.1801|N -2.9439 -1.0638 -0.3621|C 1.5846 -0.7007 0.7885|C 0.3832 0.159 0.4591,0-2,3-1,5-1|C -2.0111 -0.0664 -0.1362,1-2,3-1,4-1|C 2.7813 -0.4955 -0.1025,2-2,5-1|H 1.3342 -1.7658 0.7539,5-1|H 1.8861 -0.4666 1.8154,5-1|H -0.6849 -1.6082 0.2059,3-1|H 3.6756 -1.0789 0.1769,8-1|H -2.7018 -2.0465 -0.2955,4-1|H -3.9036 -0.8397 -0.6027,4-1',
  'N-carbamoyl-N-(2-ketoethyl)formamide|C4H6N2O3|20558463|3d|15|14|O 2.5875 0.4759 0.0193|O -0.0983 -2.5588 -0.1264|O -3.0257 0.7625 -0.1065|N 0.382 -0.2722 0.1842|N 0.9138 1.9934 -0.2168|C -0.9162 0.0442 0.7801,3-1|C 1.3753 0.7081 -0.0016,0-2,3-1,4-1|C -1.862 0.4328 -0.3203,2-2,5-1|C 0.6437 -1.5858 -0.212,1-2,3-1|H -0.8125 0.8775 1.4807,5-1|H -1.3152 -0.837 1.2908,5-1|H 1.6481 -1.6921 -0.6545,8-1|H -1.4779 0.3945 -1.3543,7-1|H -0.0701 2.2292 -0.2677,4-1|H 1.5659 2.7583 -0.3558,4-1',
  'N-carbamoyl-N-chloro-acetamide|C3H5ClN2O2|17765790|3d|13|12|Cl -0.0031 -2.1462 -0.2341|O 2.3376 -0.4969 0.0288|O -1.4473 1.4229 -0.4371|N 0.0011 -0.3966 -0.0552,0-1|N -2.2955 -0.4738 0.4779|C 1.2931 0.1596 0.0526,1-2,3-1|C 1.3656 1.6573 0.2054,5-1|C -1.2515 0.2737 -0.0383,2-2,3-1,4-1|H 0.7264 1.9888 1.0279,6-1|H 2.3944 1.9521 0.4335,6-1|H 1.0641 2.1403 -0.7275,6-1|H -2.1523 -1.4204 0.8131,4-1|H -3.235 -0.0958 0.5383,4-1',
  'N-carbamoyl-N-chloro-carbamic acid methyl ester|C3H5ClN2O3|21539989|3d|14|13|Cl 1.249 2.1117 -2.0E-4|O -1.3822 -0.7783 -1.0E-4|O -1.5799 1.4987 2.0E-4|O 0.8565 -1.8155 8.0E-4|N 0.5381 0.51 3.0E-4,0-1|N 2.684 -0.4617 -0.0011|C -0.8721 0.4927 4.0E-4,1-1,2-2,4-1|C 1.3172 -0.6721 5.0E-4,3-2,4-1,5-1|C -2.8105 -0.8856 -8.0E-4,1-1|H -3.0707 -1.9474 -0.0012,8-1|H -3.2242 -0.4223 -0.9015,8-1|H -3.2251 -0.4226 0.8996,8-1|H 3.0751 0.4743 -0.0015,5-1|H 3.3367 -1.2382 -0.0015,5-1',
  'N-carbamoyl-N-formyl-formamide|C3H4N2O3|19347790|3d|12|11|O 0.9978 -1.5738 -0.5573|O 2.3123 0.7532 0.0935|O -2.3027 0.7482 -0.3892|N -0.0161 0.4281 0.089|N -0.9927 -1.6606 0.5514|C 0.0798 -0.9759 0.0099,0-2,3-1,4-1|C 1.1592 1.1726 0.1012,1-2,3-1|C -1.2376 1.1082 0.1014,2-2,3-1|H 0.9669 2.2585 0.1189,6-1|H -1.1327 2.1303 0.5033,7-1|H -1.7471 -1.1889 1.0383,4-1|H -1.0359 -2.6736 0.5155,4-1',
  'N-carbamoyl-N-hydroxy-acetamide|C3H6N2O3|166769|3d|14|13|O 0.0619 -1.8279 -0.0095|O -1.3079 1.4862 -0.0015|O 1.3433 1.4673 -2.0E-4|N 3.0E-4 -0.4256 -0.0059,0-1|N 2.33 -0.5923 0.0124|C -1.2085 0.2582 -0.0047,1-2,3-1|C -2.4462 -0.6062 0.0129,5-1|C 1.2272 0.2404 -0.0035,2-2,3-1,4-1|H -3.3384 0.0257 -0.0153,6-1|H -2.4536 -1.2636 -0.8609,6-1|H -2.466 -1.2062 0.9268,6-1|H 3.2727 -0.2177 0.0217,4-1|H 2.2319 -1.6019 0.0103,4-1|H 0.041 -2.0067 0.9463,0-1',
  'N-carbamoyl-N-hydroxy-formamide|C2H4N2O3|135441|3d|11|10|O 0.3788 -1.6401 -0.0058|O -1.3303 1.4651 -0.0030|O 2.5115 0.2674 0.0045|N 0.2306 -0.2452 -0.0029,0-1|N -2.055 -0.7026 0.0101|C -1.0656 0.2614 -0.0051,1-2,3-1,4-1|C 1.33 0.5939 0.0022,2-2,3-1|H 1.0518 1.6599 0.0041,6-1|H -1.8305 -1.6918 0.0103,4-1|H -3.0373 -0.4494 0.0169,4-1|H 0.4495 -1.8106 0.949,0-1',
  'N-carbamoyl-N-methyl-2-nitroso-acetamide|C4H7N3O3|21116813|3d|17|16|O -0.5315 -1.2625 -0.6871|O 3.1759 0.2318 0.2728|O -3.7082 -0.061 -0.0637|N 0.8687 0.5292 -0.1253|N 1.8492 -1.6046 0.2149|N -2.6852 -0.1865 0.615,2-2|C -0.3946 -0.1123 -0.26,0-2,3-1|C 0.9811 1.9866 -0.2581,3-1|C -1.5976 0.714 0.1509,5-1,6-1|C 2.0422 -0.2347 0.1406,1-2,3-1,4-1|H 0.8344 2.431 0.7306,7-1|H 0.222 2.3661 -0.9468,7-1|H 1.9751 2.2587 -0.623,7-1|H -1.9398 1.3128 -0.6981,8-1|H -1.3588 1.3633 0.997,8-1|H 0.943 -2.0518 0.1477,4-1|H 2.6363 -2.2226 0.3833,4-1',
  'N-carbamoyl-N-methyl-acetamide|C4H8N2O2|20371324|3d|16|15|O -2.3466 -0.4997 0.0315|O 1.4069 1.3912 -0.4326|N -0.0016 -0.4697 -0.0713|N 2.3075 -0.4753 0.48|C -1.2823 0.1257 0.054,0-2,2-1|C 0.0030 -1.9283 -0.2359,2-1|C 1.2392 0.2317 -0.0484,1-2,2-1,3-1|C -1.3261 1.6243 0.2227,4-1|H -0.8838 -2.2615 -0.7828,5-1|H -0.0038 -2.3836 0.7592,5-1|H 0.8943 -2.2526 -0.7808,5-1|H -1.0334 2.1131 -0.7099,7-1|H -0.6749 1.9381 1.0425,7-1|H -2.3472 1.9329 0.4676,7-1|H 2.2085 -1.4051 0.8719,3-1|H 3.2294 -0.0553 0.5366,3-1',
  'N-carbamoyl-N-methyl-carbamic acid methyl ester|C4H8N2O3|12295285|3d|17|16|O 1.9135 0.5687 1.0E-4|O 0.8803 -1.4663 3.0E-4|O -2.7593 0.4403 -0.0010|N -0.4089 0.5042 3.0E-4|N -1.6278 -1.5273 6.0E-4|C -0.3081 1.9657 8.0E-4,3-1|C 0.8033 -0.2399 6.0E-4,0-1,1-2,3-1|C -1.6745 -0.1476 -5.0E-4,2-2,3-1,4-1|C 3.1814 -0.0978 -0.0010,0-1|H -1.2985 2.4274 0.0013,5-1|H 0.2396 2.2867 -0.8907,5-1|H 0.2402 2.2862 0.892,5-1|H 3.2876 -0.7103 0.8993,8-1|H 3.9652 0.6643 -0.0015,8-1|H 3.2862 -0.7098 -0.9018,8-1|H -0.7742 -2.0704 0.0010,4-1|H -2.4888 -2.0648 6.0E-4,4-1',
  'N-carbamoyl-N-methyl-formamide|C3H6N2O2|17959684|3d|13|12|O 1.4103 -1.3786 0.3155|O -2.4916 -0.3769 -0.1488|N -0.2321 0.2609 0.0596|N 2.0441 0.6783 -0.4107|C -0.528 1.6683 0.3283,2-1|C 1.0878 -0.2268 0.0106,0-2,2-1,3-1|C -1.2904 -0.6252 -0.1545,1-2,2-1|H -1.5142 1.7721 0.7892,4-1|H -0.5241 2.2054 -0.625,4-1|H 0.2333 2.0945 0.9876,4-1|H -0.9374 -1.6502 -0.3563,6-1|H 1.8097 1.6184 -0.7095,3-1|H 3.0215 0.4124 -0.4696,3-1',
  'N-carbamoyl-N-methylol-formamide|C3H6N2O3|19812153|3d|14|13|O 1.0197 2.0286 -0.3871|O -1.9494 0.8644 -0.2425|O 2.187 -1.2559 -0.1033|N 0.1519 -0.0887 0.149|N -1.8331 -1.3813 0.1015|C 0.7169 1.1464 0.6855,0-1,3-1|C -1.2581 -0.1307 -0.0071,1-2,3-1,4-1|C 0.9652 -1.1828 -0.196,2-2,3-1|H -0.0025 1.6321 1.3521,5-1|H 1.6412 0.9235 1.2266,5-1|H 0.3997 -2.0175 -0.6353,7-1|H -1.324 -2.1975 0.4215,4-1|H -2.833 -1.5005 -0.0248,4-1|H 1.3955 2.835 0.0054,0-1',
  'N-carbamoyl-N-vinyl-formamide|C4H6N2O2|23373864|3d|14|13|O -2.0244 0.0036 0.5919|O 2.6195 0.3864 0.0823|N 0.2731 0.0242 0.0844|N -1.1871 1.7738 -0.559|C -1.0468 0.5554 0.0778,0-2,2-1,3-1|C 0.402 -1.3538 0.0987,2-1|C 1.4593 0.7831 0.0774,1-2,2-1|C -0.4956 -2.1727 -0.4535,5-2|H 1.3493 -1.7554 0.4441,5-1|H 1.2497 1.8638 0.1098,6-1|H -0.4317 2.2138 -1.0722,3-1|H -2.09 2.235 -0.6008,3-1|H -0.299 -3.2405 -0.474,7-1|H -1.4148 -1.845 -0.924,7-1',
  'N-carbamoylacetamide|C3H6N2O2|68956|3d|13|12|O -1.3793 -1.2553 0.0019|O 1.4481 -1.2033 -0.0043|N 0.0010 0.6299 0.0037|N 2.2829 0.9374 6.0E-4|C -1.222 -0.0376 0.0048,0-2,2-1|C -2.3852 0.9179 -0.0060,4-1|C 1.2545 0.011 -7.0E-4,1-2,2-1,3-1|H -0.0089 1.6465 0.0033,2-1|H -3.3208 0.3614 0.0978,5-1|H -2.3997 1.4688 -0.9504,5-1|H -2.3 1.6219 0.8267,5-1|H 3.2539 0.6434 -0.0019,3-1|H 2.1024 1.9356 0.0037,3-1',
  'N-carbamoylacrylamide|C4H6N2O2|543653|3d|14|13|O 0.8429 -1.362 -2.0E-4|O -1.9663 -1.1461 1.0E-4|N -0.416 0.6018 1.0E-4|N -2.6772 1.0387 -1.0E-4|C 0.7641 -0.1379 -1.0E-4,0-2,2-1|C -1.7032 0.055 2.0E-4,1-2,2-1,3-1|C 1.9646 0.7408 -3.0E-4,4-1|C 3.1911 0.2097 3.0E-4,6-2|H -0.3564 1.6168 2.0E-4,2-1|H 1.8355 1.8175 -8.0E-4,6-1|H -3.6633 0.8006 -3.0E-4,3-1|H -2.4401 2.025 -1.0E-4,3-1|H 4.0621 0.8568 1.0E-4,7-1|H 3.3645 -0.8606 0.0010,7-1',
  'N-carbamoylcarbamic acid ethyl ester|C4H8N2O3|69380|3d|17|16|O 1.4433 -0.4545 -2.0E-4|O 0.2524 1.5099 1.0E-4|O -2.5335 1.006 2.0E-4|N -0.8049 -0.5641 -5.0E-4|N -3.0051 -1.243 6.0E-4|C 2.6649 0.2926 3.0E-4,0-1|C 3.8324 -0.671 2.0E-4,5-1|C 0.2938 0.2841 -3.0E-4,0-1,1-2,3-1|C -2.1433 -0.16 -3.0E-4,2-2,3-1,4-1|H 2.7065 0.9245 -0.8938,5-1|H 2.7061 0.924 0.8949,5-1|H 4.7841 -0.1325 6.0E-4,6-1|H 3.7943 -1.3226 0.8794,6-1|H 3.7947 -1.322 -0.8796,6-1|H -0.6173 -1.5625 -8.0E-4,3-1|H -2.6623 -2.1977 2.0E-4,4-1|H -4.0112 -1.1131 0.0011,4-1',
  'N-carbamoylcarbamic acid methyl ester|C3H6N2O3|12976|3d|14|13|O 1.8404 -0.7736 -1.0E-4|O 0.9033 1.3239 1.0E-4|O -1.9236 1.1708 1.0E-4|N -0.404 -0.6024 -5.0E-4|N -2.6716 -1.002 5.0E-4|C 0.7917 0.1024 -3.0E-4,0-1,1-2,3-1|C -1.6816 -0.0348 -3.0E-4,2-2,3-1,4-1|C 3.1455 -0.1844 4.0E-4,0-1|H -0.3422 -1.6164 -7.0E-4,3-1|H 3.2877 0.4212 -0.8997,7-1|H 3.8827 -0.9917 4.0E-4,7-1|H 3.2872 0.4207 0.901,7-1|H -2.4503 -1.992 3.0E-4,4-1|H -3.6537 -0.7479 0.0011,4-1',
  'N-carbamoylcarbamic acid nitroso ester|C2H3N3O4|21528885|3d|12|11|O 1.4436 -0.576 1.0E-4|O -2.4682 1.062 1.0E-4|O 0.3277 1.4499 -1.0E-4|O 3.7166 -0.5256 0|N -0.806 -0.5787 0|N -3.0327 -1.1654 -1.0E-4|N 2.6152 0.2308 0,0-1,3-2|C -2.1266 -0.1191 1.0E-4,1-2,4-1,5-1|C 0.3304 0.222 -1.0E-4,0-1,2-2,4-1|H -0.661 -1.5842 1.0E-4,4-1|H -2.73 -2.1335 4.0E-4,5-1|H -4.0326 -0.9938 0,5-1',
  'N-carbamoylcarbamoyl chloride|C2H3ClN2O2|19868257|3d|10|9|Cl -2.5903 -0.9436 -5.0E-4|O 1.5358 1.1552 -3.0E-4|O -1.2686 1.3442 -1.0E-4|N -0.0072 -0.5987 5.0E-4|N 2.2554 -1.0271 -3.0E-4|C 1.2779 -0.047 2.0E-4,1-2,3-1,4-1|C -1.2031 0.117 4.0E-4,0-1,2-2,3-1|H -0.0794 -1.6122 6.0E-4,3-1|H 2.0215 -2.0141 0,4-1|H 3.2407 -0.7856 -9.0E-4,4-1',
  'N-carbamoylformamide|C2H4N2O2|70922|3d|10|9|O -1.2976 -1.2533 0|O 2.5783 0.1741 0|N 0.2762 0.4704 1.0E-4|N -1.9777 0.9418 -1.0E-4|C -1.0184 -0.0557 1.0E-4,0-2,2-1,3-1|C 1.4392 -0.2774 0,1-2,2-1|H 0.3734 1.4816 2.0E-4,2-1|H -1.7256 1.9244 0,3-1|H -2.9672 0.7185 -2.0E-4,3-1|H 1.2449 -1.362 -1.0E-4,5-1',
  'N-carbamoyliminoacetamide|C3H5N3O2|21045232|3d|13|12|O 1.9891 -1.2965 -0.0024|O -2.0047 1.2768 -0.0022|N 0.4244 0.4348 0.0014|N -0.4497 -0.4555 0.0016,2-2|N -2.6977 -0.8937 4.0E-4|C 2.7644 0.9576 3.0E-4|C 1.6944 -0.1023 6.0E-4,0-2,2-1,5-1|C -1.7203 0.0788 2.0E-4,1-2,3-1,4-1|H 2.6659 1.5813 0.8927,5-1|H 3.7512 0.4862 0.0070,5-1|H 2.6733 1.573 -0.8987,5-1|H -2.4611 -1.8802 0.0019,4-1|H -3.6829 -0.6519 -9.0E-4,4-1',
  'N-carbamoylpropionamide|C4H8N2O2|79474|3d|16|15|O -0.8607 1.3194 -0.0065|O 1.9556 1.1705 0.0036|N 0.4469 -0.6123 -0.0032|N 2.7172 -0.9971 0.0058|C -1.95 -0.8414 -0.0128|C -0.7564 0.096 -0.0070,0-2,2-1,4-1|C -3.2735 -0.0989 0.0184,4-1|C 1.7209 -0.0363 0.0018,1-2,2-1,3-1|H -1.8981 -1.4632 -0.9136,4-1|H -1.8792 -1.5009 0.8596,4-1|H -3.3546 0.5225 0.9164,6-1|H -3.3777 0.5559 -0.8531,6-1|H -4.108 -0.8069 0.0157,6-1|H 0.4036 -1.6279 -0.0048,2-1|H 2.5029 -1.9886 0.0043,3-1|H 3.6976 -0.7363 0.0099,3-1',
  'N-carbazoylformamide|C2H5N3O2|20449901|3d|12|11|O -0.6986 -1.4155 0|O 3.0323 0.3387 -4.0E-4|N -1.5681 0.7402 3.0E-4|N 0.7131 0.4379 5.0E-4|N -2.8761 0.3023 -8.0E-4,2-1|C -0.5383 -0.1953 7.0E-4,0-2,2-1,3-1|C 1.9357 -0.2083 -3.0E-4,1-2,3-1|H -1.3903 1.7389 8.0E-4,2-1|H 0.7251 1.4537 0.0011,3-1|H -3.3264 0.7176 -0.8153,4-1|H -3.328 0.7179 0.8127,4-1|H 1.8346 -1.3054 -0.0010,6-1',
  'N-carbomethoxycarbamic acid methyl ester|C4H7NO4|11600677|3d|16|15|O 2.231 0.8323 0|O -2.231 0.8324 0|O 1.4153 -1.3153 2.0E-4|O -1.4154 -1.3152 -2.0E-4|N 0 0.5331 -2.0E-4|C 1.2339 -0.102 0,0-1,2-2,4-1|C -1.234 -0.102 -3.0E-4,1-1,3-2,4-1|C 3.5677 0.3184 1.0E-4,0-1|C -3.5676 0.3183 4.0E-4,1-1|H 0 1.5492 -2.0E-4,4-1|H 3.7439 -0.2781 -0.9001,7-1|H 3.7438 -0.2777 0.9006,7-1|H 4.2576 1.1664 1.0E-4,7-1|H -4.2576 1.1663 6.0E-4,8-1|H -3.7434 -0.2779 0.9009,8-1|H -3.744 -0.278 -0.8999,8-1',
  'N-carbomethoxyiminocarbamic acid methyl ester|C4H6N2O4|351621|3d|16|15|O -2.6799 0.7289 -4.0E-4|O 2.68 -0.7288 4.0E-4|O -1.9004 -1.4283 0|O 1.9003 1.4282 3.0E-4|N -0.4693 0.411 -0.0012|N 0.4692 -0.4111 -1.0E-4,4-2|C -4.0235 0.2332 0.0014,0-1|C 4.0235 -0.233 0,1-1|C -1.693 -0.2185 -0.0010,0-1,2-2,4-1|C 1.693 0.2184 6.0E-4,1-1,3-2,5-1|H -4.2067 -0.3598 0.9024,6-1|H -4.2088 -0.361 -0.8984,6-1|H -4.7017 1.0907 0.0017,6-1|H 4.208 0.3609 0.9002,7-1|H 4.2075 0.3605 -0.9006,7-1|H 4.7018 -1.0903 -1.0E-4,7-1',
  'N-carbonocyanidoylcarbamic acid methyl ester|C4H4N2O3|21539968|3d|13|12|O -2.1277 -0.9446 1.0E-4|O -1.5455 1.2774 -5.0E-4|O 1.2717 1.587 2.0E-4|N 0.0589 -0.41 1.0E-4|N 3.4339 -0.9968 -5.0E-4|C -1.2357 0.0905 -2.0E-4,0-1,1-2,3-1|C -3.5114 -0.5757 1.0E-4,0-1|C 1.212 0.3638 4.0E-4,2-2,3-1|C 2.4439 -0.3916 2.0E-4,4-3,7-1|H 0.1558 -1.4223 2.0E-4,3-1|H -4.1073 -1.4924 4.0E-4,6-1|H -3.7501 -0.0018 -0.9004,6-1|H -3.7499 -0.0013 0.9004,6-1',
  'N-chloro-3-hydroxy-propionamide|C3H6ClNO2|20368569|3d|13|12|Cl 3.0516 0.2549 -0.1486|O -2.367 0.6796 -0.569|O 0.24 1.1481 0.4107|N 1.588 -0.6479 -0.1794,0-1|C -0.7749 -1.0177 0.0272|C -2.1196 -0.3817 0.3442,1-1,4-1|C 0.3819 -0.0353 0.1149,2-2,3-1,4-1|H -0.7879 -1.4176 -0.994,4-1|H -0.5851 -1.8454 0.7194,4-1|H -2.9296 -1.1129 0.2615,5-1|H -2.13 0.0345 1.3564,5-1|H 1.6444 -1.6332 -0.4181,3-1|H -2.3801 0.2994 -1.4638,1-1',
  'N-chloro-N\'-methyl-formamidine|C2H5ClN2|21534024|3d|10|9|Cl 2.1616 -0.712 -5.0E-4|N -0.8925 -0.452 0.0010|N 1.2105 0.7144 6.0E-4,0-1|C -2.3227 -0.1576 -5.0E-4,1-1|C -0.1569 0.6072 -6.0E-4,1-2,2-1|H -2.6136 0.4016 -0.8961,3-1|H -2.6148 0.4034 0.8937,3-1|H -2.8813 -1.0986 1.0E-4,3-1|H -0.616 1.6123 -0.0023,4-1|H 1.6468 1.6321 0,2-1',
  'N-chloro-N,N\'-dimethyl-formamidine|C3H7ClN2|19743613|3d|13|12|Cl -1.4993 1.4843 0.038|N -0.9553 -0.1422 -0.0569,0-1|N 1.3801 0.4243 -0.0586|C -1.9995 -1.136 0.0228,1-1|C 0.3916 -0.4031 0.0077,1-1,2-2|C 2.6825 -0.2273 0.047,2-1|H -2.308 -1.2818 1.063,3-1|H -1.6542 -2.0989 -0.3685,3-1|H -2.877 -0.8437 -0.5644,3-1|H 0.5809 -1.4873 0.1124,4-1|H 2.8597 -0.8975 -0.8009,5-1|H 2.776 -0.7876 0.9837,5-1|H 3.4661 0.5365 0.0379,5-1',
  'N-chloro-N-(cyanomethyl)formamide|C3H3ClN2O|20270884|3d|10|9|Cl 0.927 2.107 0.3117|O 1.5343 -1.7021 0.0647|N 0.6725 0.4575 -0.1411,0-1|N -2.57 -0.3785 0.5457|C -0.4864 0.1554 -0.954,2-1|C 1.5693 -0.4972 0.2891,1-2,2-1|C -1.6468 -0.1421 -0.1162,3-3,4-1|H -0.2556 -0.7141 -1.5796,4-1|H -0.6878 0.9979 -1.624,4-1|H 2.3808 -0.0628 0.8967,5-1',
  'N-chloro-N-cyano-N\'-methyl-formamidine|C3H4ClN3|20504049|3d|11|10|Cl 0.6608 1.9872 0.1363|N -1.8372 0.2086 -0.1197|N 0.5445 0.3185 -0.204,0-1|N 2.6184 -1.0428 0.1017|C -0.6884 -0.3622 -0.0101,1-2,2-1|C -2.9529 -0.6974 0.1369,1-1|C 1.6547 -0.4119 -0.0411,2-1,3-3|H -0.5561 -1.4422 0.1895,4-1|H -2.7514 -1.3908 0.9613,5-1|H -3.1973 -1.2678 -0.7647,5-1|H -3.8336 -0.1095 0.4134,5-1',
  'N-chloro-N-cyano-formamidine|C2H2ClN3|22028106|3d|8|7|Cl 0.3567 -1.8545 0.0735|N 0.0122 -0.2034 -0.1867,0-1|N 2.2668 0.5858 -0.0036|N -2.3686 0.5119 0.071|C 0.9956 0.7797 0.093,1-1,2-2|C -1.2627 0.1804 -0.0473,1-1,3-3|H 0.5759 1.7713 0.3375,4-1|H 2.7606 1.458 0.216,2-1',
  'N-chloro-N-ethyl-carbamoyl chloride|C3H5Cl2NO|21449187|3d|12|11|Cl 0.1348 -2.0965 0.0506|Cl -2.4246 -0.3286 -0.363|O -0.8302 1.6801 0.1748|N 0.2193 -0.368 0.2251,0-1|C 1.5146 0.169 0.5634,3-1|C 2.2933 0.488 -0.6983,4-1|C -0.9071 0.4561 0.0474,1-1,2-2,3-1|H 1.3861 1.0838 1.1522,4-1|H 2.0614 -0.5481 1.1855,4-1|H 2.4545 -0.4099 -1.3041,5-1|H 1.7624 1.2176 -1.319,5-1|H 3.2723 0.9062 -0.4445,5-1',
  'N-chloro-N-methoxy-carbamic acid methyl ester|C3H6ClNO3|15851750|3d|14|13|Cl 1.8442 1.655 -0.0232|O 1.3186 -0.9445 -0.5556|O -1.2537 -0.7105 -0.1858|O -1.1095 1.5192 0.3205|N 0.7873 0.3116 -0.1987,0-1,1-1|C -0.5681 0.4607 0.0079,2-1,3-2,4-1|C 1.6537 -1.6457 0.637,1-1|C -2.6726 -0.6457 -0.0021,2-1|H 0.7747 -1.7912 1.2726,6-1|H 2.4354 -1.1157 1.1904,6-1|H 2.0398 -2.6292 0.355,6-1|H -3.0845 -1.6413 -0.1871,7-1|H -3.1148 0.0558 -0.7159,7-1|H -2.9078 -0.3536 1.0257,7-1',
  'N-chloro-N-methyl-acetamide|C3H6ClNO|12663100|3d|12|11|Cl -1.6069 -1.3206 -5.0E-4|O 1.4749 1.0685 -5.0E-4|N -0.6359 0.1161 4.0E-4,0-1|C 0.7524 0.0687 0,1-2,2-1|C -1.3668 1.371 2.0E-4,2-1|C 1.3823 -1.3036 3.0E-4,3-1|H -1.996 1.4149 0.8939,4-1|H -1.9936 1.4159 -0.8952,4-1|H -0.6864 2.2264 0.0016,4-1|H 1.0905 -1.8553 0.898,5-1|H 1.0911 -1.8554 -0.8974,5-1|H 2.472 -1.2029 7.0E-4,5-1',
  'N-chloro-N-methyl-carbamic acid methyl ester|C3H6ClNO2|12470622|3d|13|12|Cl 1.4944 1.7128 -2.0E-4|O -1.1608 0.6982 -1.0E-4|O -0.6592 -1.5347 -3.0E-4|N 1.0423 0.0386 0,0-1|C 2.129 -0.9224 5.0E-4,3-1|C -0.291 -0.3615 -4.0E-4,1-1,2-2,3-1|C -2.5547 0.3689 5.0E-4,1-1|H 2.7396 -0.7666 -0.8935,4-1|H 1.7535 -1.9488 6.0E-4,4-1|H 2.739 -0.7662 0.8949,4-1|H -2.8098 -0.1978 -0.8999,6-1|H -3.1238 1.3023 7.0E-4,6-1|H -2.8092 -0.1979 0.901,6-1',
  'N-chloro-N-methyl-nitramide|CH3ClN2O2|206611|3d|9|8|Cl -1.7478 1.0661 -0.0539|O 1.574 -0.7969 -0.0077|O 1.0131 1.3304 -0.0988|N -0.5702 -0.2058 0.2877,0-1|N 0.7534 0.1278 0.0293,1-1,2-2,3-1|C -1.0226 -1.5216 -0.1565,3-1|H -1.0018 -1.6045 -1.249,5-1|H -2.048 -1.7123 0.1807,5-1|H -0.4086 -2.3241 0.2675,5-1',
  'N-chloro-N-methylol-acetamide|C3H6ClNO2|18784081|3d|13|12|Cl 0.2643 2.0821 0.0056|O 2.1685 -0.5942 -0.6418|O -0.9965 -1.6045 0.1175|N 0.2177 0.3632 0.2306,0-1|C 1.4808 -0.2755 0.5574,1-1,3-1|C -0.943 -0.375 0.0334,2-2,3-1|C -2.1918 0.4039 -0.3027,5-1|H 2.0938 0.3945 1.1684,4-1|H 1.2961 -1.2019 1.1097,4-1|H -2.0713 0.9178 -1.26,6-1|H -2.4174 1.1227 0.4896,6-1|H -3.0376 -0.2854 -0.3879,6-1|H 3.0043 -1.0204 -0.3865,1-1',
  'N-chloroacetamide|C2H4ClNO|69022|3d|9|8|Cl -2.1861 0.0335 -6.0E-4|O 0.4975 -1.3301 0.0028|N -0.6074 0.7161 0.0030,0-1|C 1.7905 0.6821 0.0014|C 0.5055 -0.1016 -0.0066,1-2,2-1,3-1|H 1.715 1.556 -0.6521,3-1|H 2.6071 0.0499 -0.3584,3-1|H 2.0079 1.0093 1.0217,3-1|H -0.5299 1.7284 0.0098,2-1',
  'N-chloroacrylamide|C3H4ClNO|23050359|3d|10|9|Cl 2.6722 -0.0523 -1.0E-4|O 0.0096 1.3404 1.0E-4|N 1.0854 -0.7188 1.0E-4,0-1|C -0.0162 0.114 -1.0E-4,1-2,2-1|C -1.287 -0.6582 1.0E-4,3-1|C -2.464 -0.025 -1.0E-4,4-2|H -1.2491 -1.7422 4.0E-4,4-1|H 1.0038 -1.731 2.0E-4,2-1|H -3.3868 -0.5958 1.0E-4,5-1|H -2.5458 1.0562 -5.0E-4,5-1',
  'N-chlorocarbamic acid chloro ester|CHCl2NO2|20384395|3d|7|6|Cl 2.6714 0.0483 2.0E-4|Cl -2.5904 0.0418 1.0E-4|O -1.1162 -0.7548 1.0E-4,1-1|O -0.0627 1.2934 0|N 1.1225 -0.6956 -2.0E-4,0-1|C -0.0246 0.0668 -2.0E-4,2-1,3-2,4-1|H 1.0753 -1.7092 0,4-1',
  'N-chlorocarbamic acid ethyl ester|C3H6ClNO2|11829582|3d|13|12|Cl -3.1385 0.2741 9.0E-4|O 0.7307 0.4594 -2.0E-4|O -0.6305 -1.3901 -2.0E-4|N -1.491 0.7623 -7.0E-4,0-1|C 1.8805 -0.3941 2.0E-4,1-1|C 3.1296 0.461 4.0E-4,4-1|C -0.4809 -0.1725 -4.0E-4,1-1,2-2,3-1|H 1.8649 -1.0267 0.8947,4-1|H 1.8653 -1.0271 -0.894,4-1|H 4.0293 -0.1607 7.0E-4,5-1|H 3.1505 1.1128 -0.8792,5-1|H 3.1501 1.1133 0.8797,5-1|H -1.283 1.7555 -8.0E-4,3-1',
  'N-chlorocarbamic acid methyl ester|C2H4ClNO2|12406747|3d|10|9|Cl 2.6403 -0.0038 -8.0E-4|O -1.1689 0.6997 -1.0E-4|O -0.0686 -1.316 3.0E-4|N 1.0734 0.7013 7.0E-4,0-1|C -2.423 0.0082 -5.0E-4,1-1|C -0.0533 -0.0893 4.0E-4,1-1,2-2,3-1|H -2.5157 -0.6066 -0.9008,4-1|H -3.2221 0.7542 -0.0010,4-1|H -2.5165 -0.6064 0.8999,4-1|H 1.0008 1.7135 6.0E-4,3-1',
  'N-chlorocarbonyl-N-methyl-carbamoyl chloride|C3H3Cl2NO2|15555334|3d|11|10|Cl 1.5906 1.7052 -0.2822|Cl -2.6673 -0.3716 -0.5197|O 2.2926 -0.7972 -0.0536|O -1.175 1.5241 0.479|N -0.0124 -0.4729 0.0995|C -0.1829 -1.9226 0.2462,4-1|C 1.3361 -0.0186 -0.0672,0-1,2-2,4-1|C -1.1816 0.3535 0.0978,1-1,3-2,4-1|H -0.3176 -2.3541 -0.7503,5-1|H -1.0579 -2.1456 0.8633,5-1|H 0.6942 -2.3795 0.713,5-1',
  'N-chlorocarbonylcarbamoyl chloride|C2HCl2NO2|21254881|3d|8|7|Cl -2.5519 -1.0842 -5.0E-4|Cl 2.5522 -1.0841 3.0E-4|O -1.3958 1.2913 3.0E-4|O 1.3957 1.2914 -4.0E-4|N 1.0E-4 -0.5584 1.0E-4|C -1.2435 0.0719 4.0E-4,0-1,2-2,4-1|C 1.2433 0.072 -3.0E-4,1-1,3-2,4-1|H 1.0E-4 -1.5746 1.0E-4,4-1',
  'N-chloroformamide|CH2ClNO|12663091|3d|6|5|Cl -1.6747 0.5344 0|O 1.3638 0.6508 0|N -0.5167 -0.7352 0,0-1|C 0.8275 -0.45 0,1-2,2-1|H -0.8534 -1.6928 0,2-1|H 1.4197 -1.3799 0,3-1',
  'N-chlorohydroxylamine|ClH2NO|149953|3d|5|4|Cl 1.396 -0.2483 0|O -1.2475 -0.3489 0|N -0.1486 0.5972 0,0-1,1-1|H -0.3055 1.07 0.8889,2-1|H -1.7186 -0.0455 -0.7942,1-1',
  'N-chloronitramide|ClHN2O2|22497266|3d|6|5|Cl 2.0555 0.0124 -0.313|O -1.4965 0.7259 -0.2748|O -0.5761 -1.2594 0.0503|N -0.5702 -0.0253 0.0472,1-1,2-2|N 0.5874 0.5463 0.4904,0-1,3-1|H 0.4712 1.5553 0.4085,4-1',
  'N-chloropropionamide|C3H6ClNO|12663089|3d|12|11|Cl -2.6913 0.0165 -0.0091|O 0.0207 1.307 0.0074|N -1.1319 -0.7091 -5.0E-4,0-1|C 1.266 -0.7661 0.0121|C 2.5307 0.0728 -0.016,3-1|C 0.0057 0.0789 0.0060,1-2,2-1,3-1|H 1.2596 -1.3918 0.9119,3-1|H 1.2459 -1.428 -0.8612,3-1|H 2.5847 0.7322 0.8566,4-1|H 2.5667 0.6999 -0.9129,4-1|H 3.4156 -0.5711 -0.0131,4-1|H -1.0815 -1.7232 -4.0E-4,2-1',
  'N-chlorylhydroxylamine|ClH2NO3|22717623|2d|7|6|Cl 4.269 0.06|O 2.5369 0.06|O 5.135 -0.44,0-2|O 4.269 1.06,0-2|N 3.403 -0.44,0-1,1-1|H 3.403 -1.06,4-1|H 2.0 -0.25,1-1',
  'N-cyano-N\'-ethyl-formamidine|C4H7N3|21254806|3d|14|13|N -1.1514 -0.3637 0.0066|N 1.1749 -0.7065 2.0E-4|N 3.3771 0.4776 -0.0030|C -2.2261 0.6233 0.0045,0-1|C -3.559 -0.0964 -0.0088,3-1|C 0.0314 0.1341 0.0021,0-2,1-1|C 2.3532 -0.0684 -0.0016,1-1,2-3|H -2.1663 1.2562 0.8978,3-1|H -2.1547 1.267 -0.8803,3-1|H -3.6531 -0.7293 -0.8975,4-1|H -3.6651 -0.7397 0.8711,4-1|H -4.3838 0.6228 -0.0102,4-1|H 0.2645 1.2145 -0.0021,5-1|H 1.0564 -1.7136 0.0030,1-1',
  'N-cyano-N\'-methyl-acetamidine|C4H7N3|15300768|3d|14|13|N -0.7539 -0.9538 -9.0E-4|N 0.785 0.8688 -2.0E-4|N -2.6525 0.6764 4.0E-4|C 0.5716 -0.4045 4.0E-4,0-1,1-2|C 1.6581 -1.4537 4.0E-4,3-1|C 2.1606 1.3425 -1.0E-4,1-1|C -1.7689 -0.0758 0,0-1,2-3|H 2.2774 -1.3421 -0.8938,4-1|H 2.2823 -1.3376 0.8906,4-1|H 1.2399 -2.4641 0.0043,4-1|H -0.8827 -1.9603 -0.0010,0-1|H 2.1581 2.4372 -0.0028,5-1|H 2.7002 1.0175 -0.8953,5-1|H 2.6984 1.0218 0.8977,5-1',
  'N-cyano-N\'-methyl-formamidine|C3H5N3|18404167|3d|11|10|N -1.7372 -0.4125 0.0018|N 0.5953 -0.7114 -0.0012|N 2.7748 0.5139 7.0E-4|C -0.564 0.1074 -2.0E-4,0-2,1-1|C -2.8302 0.554 -8.0E-4,0-1|C 1.7613 -0.0513 -3.0E-4,1-1,2-3|H -0.3429 1.1904 -0.0025,3-1|H -3.4561 0.3927 -0.8839,4-1|H -2.5011 1.5992 -0.0078,4-1|H -3.4515 0.4027 0.8872,4-1|H 0.4959 -1.7205 1.0E-4,1-1',
  'N-cyano-N-hydroxy-formamidine|C2H3N3O|18415842|3d|9|8|O 0.3466 1.585 -0.0864|N 0.0097 0.251 0.2781,0-1|N 2.2246 -0.4827 -0.2052|N -2.3424 -0.4708 -0.1666|C 1.0114 -0.7447 0.141,1-1,2-2|C -1.2499 -0.1378 0.0392,1-1,3-3|H 0.6485 -1.7696 0.331,4-1|H 0.0862 2.0725 0.7141,0-1|H 2.7599 -1.3567 -0.2519,2-1',
  'N-cyano-N-methyl-acetamide|C4H6N2O|20261951|3d|13|12|O -2.1732 0.3224 -4.0E-4|N 0.1642 0.4409 -4.0E-4|N 2.467 -0.5907 0|C -1.0705 -0.2254 -3.0E-4,0-2,1-1|C 0.1732 1.9023 8.0E-4,1-1|C -0.9686 -1.7331 7.0E-4,3-1|C 1.4079 -0.1164 -4.0E-4,1-1,2-3|H 0.6949 2.2589 -0.8936,4-1|H 0.693 2.2575 0.8968,4-1|H -0.84 2.3133 0,4-1|H -0.444 -2.0749 0.8972,5-1|H -0.4431 -2.0762 -0.8948,5-1|H -1.9731 -2.1665 5.0E-4,5-1',
  'N-cyano-N-methyl-acetamidine|C4H7N3|11629589|3d|14|13|N -0.188 -0.5189 0|N 0.8395 1.6939 6.0E-4|N -2.4518 0.5644 -1.0E-4|C 0.9301 0.4024 -5.0E-4,0-1,1-2|C -0.0336 -1.9986 4.0E-4,0-1|C 2.3073 -0.2097 -2.0E-4,3-1|C -1.4034 0.0666 -1.0E-4,0-1,2-3|H 0.5084 -2.3189 -0.8944,4-1|H -1.0116 -2.4921 0.0024,4-1|H 0.5118 -2.3182 0.8932,4-1|H 3.0892 0.5547 -0.0033,5-1|H 2.4337 -0.8318 -0.8906,5-1|H 2.4354 -0.8265 0.8936,5-1|H 1.7638 2.1357 7.0E-4,1-1',
  'N-cyano-N-methyl-carbamic acid methyl ester|C4H6N2O2|12295276|3d|14|13|O -1.1421 0.9041 -1.0E-4|O -1.4723 -1.3628 -6.0E-4|N 0.6894 -0.4767 -1.0E-4|N 2.3064 1.4599 -1.0E-4|C 1.3276 -1.7905 0.0010,2-1|C -0.711 -0.3983 -8.0E-4,0-1,1-2,2-1|C -2.5614 1.096 9.0E-4,0-1|C 1.5635 0.5684 -2.0E-4,2-1,3-3|H 0.5897 -2.5973 8.0E-4,4-1|H 1.9503 -1.8865 0.8966,4-1|H 1.9515 -1.8874 -0.8937,4-1|H -3.0017 0.6577 0.9014,6-1|H -3.0029 0.6582 -0.8995,6-1|H -2.7585 2.1712 0.0013,6-1',
  'N-cyano-N-methyl-formamide|C3H4N2O|21718122|3d|10|9|O -2.2459 -0.5379 0|N -0.0229 0.2346 0|N 2.3951 -0.4769 -1.0E-4|C -0.3739 1.6496 0,1-1|C -1.0346 -0.7213 0,0-2,1-1|C 1.2822 -0.1482 1.0E-4,1-1,2-3|H 0.0486 2.1187 -0.894,3-1|H 0.0482 2.1187 0.8941,3-1|H -1.4576 1.794 -2.0E-4,3-1|H -0.6241 -1.7466 0,4-1',
  'N-cyano-N-methyl-formamidine|C3H5N3|22909915|3d|11|10|N 0.0155 -0.2918 -0.0087|N 2.239 0.5898 -1.0E-4|N -2.3616 0.5057 0.0033|C 0.4035 -1.7215 0.0040,0-1|C 0.9637 0.7778 0.0039,0-1,1-2|C -1.2601 0.1401 -0.0023,0-1,2-3|H 1.0526 -1.9391 -0.8498,3-1|H -0.4792 -2.3664 -0.059,3-1|H 0.9387 -1.9522 0.9301,3-1|H 0.5114 1.7851 0.0133,4-1|H 2.7154 1.4984 0.0089,1-1',
  'N-cyano-N-nitro-carbamic acid methyl ester|C3H3N3O4|12910973|3d|13|12|O 1.8924 0.4449 0|O 1.0781 -1.6862 5.0E-4|O -2.6635 -0.0443 2.0E-4|O -1.4324 -1.8841 -0.0012|N -0.3806 0.1701 5.0E-4|N -1.5927 -0.6614 3.0E-4,2-1,3-2,4-1|N -0.5293 2.6909 -7.0E-4|C 0.871 -0.4758 5.0E-4,0-1,1-2,4-1|C 3.2229 -0.086 -5.0E-4,0-1|C -0.4658 1.5319 5.0E-4,4-1,6-3|H 3.923 0.7536 -8.0E-4,8-1|H 3.391 -0.6841 -0.9011,8-1|H 3.3918 -0.6839 0.9001,8-1',
  'N-cyanoacetamide|C3H4N2O|151267|3d|10|9|O 1.0207 -1.3473 -6.0E-4|N -0.1809 0.6417 0.0049|N -2.5725 -0.1274 -0.0036|C 2.2227 0.7258 -0.0053|C 0.9778 -0.1196 0.0044,0-2,1-1,3-1|C -1.4678 0.2268 2.0E-4,1-1,2-3|H 2.1927 1.4486 0.8149,3-1|H 3.1024 0.0884 0.1196,3-1|H 2.2979 1.2574 -0.958,3-1|H -0.0796 1.6539 0.0044,1-1',
  'N-cyanoacetimidic acid methyl ester|C4H6N2O|93008|3d|13|12|O -1.8316 -0.2645 9.0E-4|N 0.3171 0.6541 -7.0E-4|N 2.7912 0.2904 6.0E-4|C -0.4727 -0.3728 -0.0011,0-1,1-2|C -0.0568 -1.8173 0,3-1|C -2.3892 1.0571 2.0E-4,0-1|C 1.6421 0.453 2.0E-4,1-1,2-3|H 0.5287 -2.0321 0.8983,4-1|H -0.9318 -2.4742 -0.0056,4-1|H 0.5388 -2.031 -0.8917,4-1|H -2.0842 1.5967 -0.9014,5-1|H -2.0844 1.5976 0.9013,5-1|H -3.4785 0.9637 0,5-1',
  'N-cyanoacrylamide|C4H4N2O|20485728|3d|11|10|O -0.5021 -1.3766 0|N 0.6522 0.6363 -3.0E-4|N 3.0573 -0.0926 2.0E-4|C -0.4901 -0.1495 -3.0E-4,0-2,1-1|C -1.7334 0.6664 1.0E-4,3-1|C -2.9308 0.0731 2.0E-4,4-2|C 1.9469 0.2429 0,1-1,2-3|H -1.6592 1.7483 3.0E-4,4-1|H 0.5412 1.6475 -3.0E-4,1-1|H -3.834 0.6745 4.0E-4,5-1|H -3.0489 -1.0048 0,5-1',
  'N-cyanocarbamic acid ethyl ester|C4H6N2O2|282131|3d|14|13|O -1.1694 0.4408 -5.0E-4|O 0.0885 -1.4841 0|N 1.0737 0.6126 0|N 3.5356 0.115 3.0E-4|C -2.3654 -0.3463 3.0E-4,0-1|C -3.5642 0.5781 3.0E-4,4-1|C 0.0030 -0.26 -5.0E-4,0-1,1-2,2-1|C 2.3983 0.3438 1.0E-4,2-1,3-3|H -2.3861 -0.9794 -0.8938,4-1|H -2.3856 -0.9786 0.8949,4-1|H -4.4976 0.0083 9.0E-4,5-1|H -3.5477 1.2306 0.8795,5-1|H -3.5483 1.2298 -0.8794,5-1|H 0.8507 1.6043 -1.0E-4,2-1',
  'N-cyanocarbamic acid methyl ester|C3H4N2O2|89023|3d|11|10|O -1.6125 -0.7009 2.0E-4|O -0.569 1.3481 1.0E-4|N 0.6361 -0.6304 0|N 3.03 0.129 -3.0E-4|C -0.5223 0.1219 4.0E-4,0-1,1-2,2-1|C -2.8863 -0.0469 -5.0E-4,0-1|C 1.924 -0.2208 0,2-1,3-3|H -2.9974 0.5645 -0.901,5-1|H -2.998 0.565 0.8997,5-1|H -3.6631 -0.8162 -6.0E-4,5-1|H 0.5211 -1.6404 -1.0E-4,2-1',
  'N-cyanocarbamoperoxoic acid ethyl ester|C4H6N2O3|20535210|3d|15|14|O 1.7914 0.2307 -0.206|O 0.6292 -0.6501 -0.1762,0-1|O -0.4504 1.3783 -0.0172|N -1.6164 -0.6225 -0.0385|N -4.0187 0.0879 0.1393|C 2.8934 -0.5881 0.1591,0-1|C 4.1538 0.2506 0.1545,5-1|C -0.4735 0.1526 -0.0721,1-1,2-2,3-1|C -2.9089 -0.2395 0.0572,3-1,4-3|H 2.7222 -1.0028 1.1583,5-1|H 2.9874 -1.411 -0.5575,5-1|H 4.325 0.6839 -0.8365,6-1|H 4.0632 1.0866 0.8558,6-1|H 5.0241 -0.3505 0.4321,6-1|H -1.4839 -1.6289 -0.0929,3-1',
  'N-cyanocarbamoyl chloride|C2HClN2O|19906545|3d|7|6|Cl -2.4184 0.7593 -7.0E-4|O -0.9075 -1.4109 -1.0E-4|N 0.183 0.6181 7.0E-4|N 2.6057 -0.0451 -5.0E-4|C -0.9493 -0.182 6.0E-4,0-1,1-2,2-1|C 1.4866 0.2606 1.0E-4,2-1,3-3|H 0.0276 1.6227 7.0E-4,2-1',
  'N-cyanoformamide|C2H2N2O|14862144|3d|7|6|O -1.7358 -0.8128 0|N -0.0676 0.8197 0|N 2.0811 -0.4809 -1.0E-4|C -1.366 0.3547 0,0-2,1-1|C 1.0882 0.1192 1.0E-4,1-1,2-3|H 0.0604 1.8285 0,1-1|H -2.082 1.1932 -1.0E-4,3-1',
  'N-cyanoformimidic acid ethyl ester|C4H6N2O|9920370|3d|13|12|O -1.156 0.3687 -0.0042|N 1.1149 0.6608 -0.0014|N 3.3597 -0.442 0.0036|C -2.1961 -0.6136 -0.0049,0-1|C -3.5373 0.0882 0.0080,3-1|C 0.0988 -0.1275 -0.0022,0-1,1-2|C 2.316 0.0654 0.0011,1-1,2-3|H -2.1105 -1.2344 -0.9039,3-1|H -2.1007 -1.2477 0.8838,3-1|H -4.3573 -0.6353 0.0075,4-1|H -3.6298 0.7267 0.8928,4-1|H -3.64 0.7396 -0.8662,4-1|H 0.1471 -1.2294 -0.0015,5-1',
  'N-cyanoformimidic acid methyl ester|C3H4N2O|9898798|3d|10|9|O 1.7386 0.4138 -3.0E-4|N -0.5371 0.6662 1.0E-4|N -2.7623 -0.4757 -2.0E-4|C 2.7957 -0.5501 0,0-1|C 0.4927 -0.1042 3.0E-4,0-1,1-2|C -1.7276 0.0499 1.0E-4,1-1,2-3|H 3.7475 -0.0123 -1.0E-4,3-1|H 2.7422 -1.1709 -0.8996,3-1|H 2.7422 -1.1704 0.8999,3-1|H 0.4644 -1.2068 5.0E-4,4-1',
  'N-cyanopropionamide|C4H6N2O|19800958|3d|13|12|O 0.5196 -1.3369 0.0079|N -0.6854 0.645 0.0022|N -3.0712 -0.142 -0.0075|C 1.7207 0.7658 0.0114|C 3.0046 -0.0434 -0.0182,3-1|C 0.4811 -0.1091 0.0073,0-2,1-1,3-1|C -1.9694 0.2206 -0.0031,1-1,2-3|H 1.7005 1.3912 0.9111,3-1|H 1.6836 1.4265 -0.8622,3-1|H 3.054 -0.6696 -0.9151,4-1|H 3.8742 0.621 -0.0165,4-1|H 3.0749 -0.7012 0.8544,4-1|H -0.592 1.6579 0.0029,1-1',
  'N-diazenyl-N-hydroperoxy-hydroxylamine|H3N3O3|23397568|3d|9|8|O -0.8409 0.493 0.579|O -0.3525 -1.7921 -0.0461|O -1.8599 0.8807 -0.3771,0-1|N 0.0503 -0.4413 0.0026,0-1,1-1|N 1.3767 -0.1791 -0.1065,3-1|N 1.6263 1.0389 -0.0518,4-2|H 0.5159 -2.2255 0.0064,1-1|H -1.3631 1.6289 -0.749,2-1|H 2.6326 1.2201 -0.1358,5-1',
  'N-diazenyl-N-hydroxy-nitrous amide|H2N4O2|18515649|3d|8|7|O -0.0396 -1.4181 0.0125|O 2.2139 -0.0325 -0.0125|N -0.0329 -0.0033 -0.012,0-1|N -1.1777 0.7225 0.0118,2-1|N 1.2347 0.7208 0.0123,1-2,2-1|N -2.1985 0.0106 -0.012,3-2|H 0.6772 -1.5959 0.6446,0-1|H -3.0526 0.5786 0.0066,5-1',
  'N-diazenyl-N-methyl-carbamic acid ethyl ester|C4H9N3O2|21117547|3d|18|17|O -1.0673 0.2888 2.0E-4|O -0.4106 -1.9041 2.0E-4|N 1.1837 -0.2068 0|N 1.3632 1.1562 3.0E-4,2-1|N 2.5308 1.5851 0,3-2|C -2.4344 -0.1384 -2.0E-4,0-1|C -3.332 1.0806 -3.0E-4,5-1|C -0.124 -0.7085 4.0E-4,0-1,1-2,2-1|C 2.2906 -1.1529 -6.0E-4,2-1|H -2.628 -0.7407 -0.8948,5-1|H -2.6285 -0.7407 0.8942,5-1|H -3.1368 1.7029 0.8792,6-1|H -3.1363 1.7031 -0.8797,6-1|H -4.3862 0.7901 -6.0E-4,6-1|H 2.8968 -0.9838 -0.8954,8-1|H 1.9464 -2.1902 -8.0E-4,8-1|H 2.8973 -0.9844 0.8939,8-1|H 2.5541 2.6108 3.0E-4,4-1',
  'N-diazocarbamic acid ethyl ester|C3H5N3O2|11819065|3d|13|12|O 1.1337 -0.4537 -6.0E-4|O -0.25 1.3757 -4.0E-4|N -1.0726 -0.8045 -7.0E-4|N -2.233 -0.3517 2.0E-4,2-2|N -3.291 0.0755 0.0011,3-2|C 2.2701 0.4178 4.0E-4,0-1|C 3.5324 -0.4179 8.0E-4,5-1|C -0.0896 0.1588 -9.0E-4,0-1,1-2,2-1|H 2.2454 1.0505 -0.8938,5-1|H 2.2443 1.0498 0.8951,5-1|H 4.4223 0.2177 0.0014,6-1|H 3.5628 -1.0697 0.8802,6-1|H 3.5636 -1.0692 -0.8789,6-1',
  'N-diazocarbamic acid formamido ester|C2H2N4O3|22924693|3d|11|10|O 0.759 0.3029 -0.0135|O -0.755 -1.4233 0.0141|O 3.4258 0.924 0.0265|N 1.7532 -0.6908 -0.0054,0-1|N -1.4174 0.8107 -0.0107|N -2.6074 0.4429 -0.0010,4-2|N -3.6935 0.093 0.0080,5-2|C -0.5062 -0.2213 -0.0018,0-1,1-2,4-1|C 3.0414 -0.238 -0.0162,2-2,3-1|H 1.4655 -1.6627 -0.0321,3-1|H 3.7516 -1.0797 -0.0559,8-1',
  'N-diazocarbamic acid isopropyl ester|C4H7N3O2|15155146|3d|16|15|O -0.8669 -0.6873 0.1891|O 0.4883 0.9956 0.9581|N 1.3128 -0.7643 -0.3274|N 2.4511 -0.2636 -0.2575,2-2|N 3.4891 0.2051 -0.1861,3-2|C -2.0228 0.1439 0.1928,0-1|C -1.9302 1.1493 -0.9436,5-1|C -3.2602 -0.7294 0.0422,5-1|C 0.3389 -0.0495 0.3324,0-1,1-2,2-1|H -2.0871 0.6668 1.1549,5-1|H -2.8558 1.7278 -1.0314,6-1|H -1.1138 1.8636 -0.8009,6-1|H -1.7455 0.6452 -1.899,6-1|H -4.1766 -0.1315 0.0567,7-1|H -3.3091 -1.4626 0.8545,7-1|H -3.2264 -1.2995 -0.8929,7-1',
  'N-diazocarbamic acid methyl ester|C2H3N3O2|12542276|3d|10|9|O 1.5859 0.6578 1.0E-4|O 0.3712 -1.2879 5.0E-4|N -0.643 0.81 5.0E-4|N -1.7582 0.2553 -2.0E-4,2-2|N -2.7738 -0.2648 -8.0E-4,3-2|C 2.7956 -0.1087 -0.0010,0-1|C 0.4223 -0.0616 8.0E-4,0-1,1-2,2-1|H 2.852 -0.728 0.8992,5-1|H 3.6386 0.5875 -0.0014,5-1|H 2.8506 -0.7276 -0.9016,5-1',
  'N-diazocarbamic acid propyl ester|C4H7N3O2|12202785|3d|16|15|O -0.5919 -0.5157 0.0026|O 0.7371 1.3535 0.0030|N 1.6344 -0.797 -4.0E-4|N 2.7784 -0.3044 -0.0023,2-2|N 3.8211 0.1589 -0.0039,3-2|C -2.9847 -0.5765 0.0042|C -1.7485 0.3095 0.0040,0-1,5-1|C -4.2647 0.2398 -0.0093,5-1|C 0.6187 0.1319 0.0022,0-1,1-2,2-1|H -2.9598 -1.2432 -0.8661,5-1|H -2.9688 -1.23 0.8847,5-1|H -1.7433 0.9457 -0.8889,6-1|H -1.7426 0.9453 0.8973,6-1|H -4.3183 0.8707 -0.9022,7-1|H -5.1365 -0.4218 -0.0083,7-1|H -4.3274 0.8856 0.8724,7-1',
  'N-diazonitramide|N4O2|22902439|3d|6|5|O -0.7572 1.2779 1.0E-4|O -2.0473 -0.4688 -6.0E-4|N -0.9178 0.0448 4.0E-4,0-1,1-2|N 0.1455 -0.8035 4.0E-4,2-1|N 1.2752 -0.2747 0,3-2|N 2.3016 0.2243 -4.0E-4,4-2',
  'N-diazonitrous amide|N4O|18974641|3d|5|4|O -2.1893 -0.0049 0|N -0.0476 -0.5946 0|N 1.112 -0.1446 0,1-2|N -1.0465 0.4643 0,0-2,1-1|N 2.1714 0.2798 0,2-2',
  'N-ethoxy-2-hydrazino-2-keto-acetamide|C4H9N3O3|20083750|3d|19|18|O 1.986 -0.3201 0.1536|O -0.1766 -1.7536 -0.7786|O -2.4525 -0.9588 0.7499|N 0.661 0.0538 0.4421,0-1|N -1.903 1.0245 -0.3796|N -3.1457 1.6025 -0.2285,4-1|C 2.7943 0.8486 0.1667,0-1|C 4.2249 0.4622 -0.1425,6-1|C -0.3016 -0.731 -0.1241,1-2,3-1|C -1.6869 -0.2282 0.141,2-2,4-1,8-1|H 2.4317 1.558 -0.5864,6-1|H 2.7491 1.3213 1.1548,6-1|H 4.5984 -0.2563 0.5946,7-1|H 4.2901 -0.0237 -1.1216,7-1|H 4.8764 1.3406 -0.1405,7-1|H 0.5028 0.9146 0.9549,3-1|H -1.1872 1.5431 -0.879,4-1|H -3.4828 1.8285 -1.1633,5-1|H -3.0018 2.4951 0.2418,5-1',
  'N-ethoxy-2-keto-acetamide|C4H7NO3|19818586|3d|15|14|O 1.326 0.2887 -0.2503|O -1.1134 1.4971 0.1595|O -3.0002 -0.636 0.6195|N 0.1119 -0.3917 -0.457,0-1|C 2.3181 -0.6627 0.11,0-1|C 3.6314 0.0557 0.3357,4-1|C -1.0123 0.3296 -0.1803,1-2,3-1|C -2.2615 -0.4807 -0.3372,2-2,6-1|H 2.0178 -1.1813 1.028,4-1|H 2.4378 -1.3983 -0.694,4-1|H 3.9395 0.5895 -0.5693,5-1|H 3.5299 0.8049 1.1279,5-1|H 4.4196 -0.6489 0.6154,5-1|H 0.1455 -1.3751 -0.7037,3-1|H -2.4305 -0.896 -1.3432,7-1',
  'N-ethoxy-2-keto-acetohydrazide|C4H8N2O3|21278652|3d|17|16|O -1.1325 0.3583 -0.6091|O 2.3281 0.5468 0.2704|O 1.3211 -2.1209 0.3151|N 0.0691 0.9418 -0.1649,0-1|N 0.0894 2.2777 0.1871,3-1|C -1.8287 -0.1598 0.5199,0-1|C -3.1237 -0.7903 0.0539,5-1|C 1.2118 0.1894 -0.0822,1-2,3-1|C 1.0654 -1.2429 -0.4901,2-2,7-1|H -1.2238 -0.912 1.0376,5-1|H -2.056 0.6514 1.2214,5-1|H -3.7449 -0.0551 -0.4682,6-1|H -2.9239 -1.5998 -0.656,6-1|H -3.6889 -1.1936 0.8988,6-1|H -0.1931 2.3311 1.1649,4-1|H -0.6524 2.7318 -0.3441,4-1|H 0.737 -1.4092 -1.528,8-1',
  'N-ethoxy-N-ethyl-hydroxylamine|C4H11NO2|21612085|3d|18|17|O 0.5 0.1326 0.3471|O -0.6799 -1.8806 0.105|N -0.6209 -0.4987 -0.3361,0-1,1-1|C -1.8057 0.1221 0.2439,2-1|C 1.6566 -0.0568 -0.457,0-1|C -1.8933 1.5924 -0.1289,3-1|C 2.8432 0.5891 0.226,4-1|H -2.7006 -0.3821 -0.1405,3-1|H -1.8186 0.0183 1.3364,3-1|H 1.8531 -1.1271 -0.5907,4-1|H 1.504 0.4036 -1.4403,4-1|H -1.0667 2.1723 0.2945,5-1|H -1.8855 1.7265 -1.2159,5-1|H -2.8262 2.0199 0.2532,5-1|H 2.6651 1.6587 0.3784,6-1|H 3.0047 0.1494 1.2158,6-1|H 3.7525 0.464 -0.3684,6-1|H -0.5597 -2.3261 -0.7507,1-1',
  'N-ethoxy-N-ethyl-nitrous amide|C4H10N2O2|92071|3d|18|17|O -0.5403 -0.0761 0.5036|O 1.0368 -2.0956 -0.1893|N 0.7529 -0.0131 -0.1786,0-1|N 1.5319 -1.0157 0.1539,1-2,2-1|C 1.3065 1.2833 0.212,2-1|C -1.557 -0.2079 -0.4846,0-1|C 0.3744 2.4 -0.2175,4-1|C -2.9051 -0.2749 0.2007,5-1|H 1.4736 1.345 1.2959,4-1|H 2.2766 1.4383 -0.2782,4-1|H -1.541 0.6418 -1.1751,5-1|H -1.3998 -1.1277 -1.0601,5-1|H 0.1533 2.3515 -1.2892,6-1|H -0.5676 2.4029 0.3401,6-1|H 0.8539 3.3674 -0.0308,6-1|H -3.7109 -0.384 -0.5306,7-1|H -2.9427 -1.1196 0.8964,7-1|H -3.0829 0.6309 0.7897,7-1',
  'N-ethoxy-N-methyl-methanamine oxide|C4H11NO2|22366550|3d|18|17|O -0.4753 -0.4662 -0.3204|O 0.9377 0.3482 1.3316|N 0.8593 -0.0032 0.0143,0-1,1-1|C 1.2403 1.1437 -0.8748,2-1|C 1.7913 -1.151 -0.2338,2-1|C -1.5031 0.3445 0.2433,0-1|C -2.8502 -0.216 -0.1601,5-1|H 0.6116 1.9975 -0.6159,3-1|H 2.2903 1.3778 -0.6805,3-1|H 1.0808 0.8293 -1.9089,3-1|H 1.4687 -1.9717 0.4126,4-1|H 1.7085 -1.4266 -1.2881,4-1|H 2.8024 -0.825 0.0231,4-1|H -1.4408 0.3365 1.3363,5-1|H -1.4206 1.3742 -0.1156,5-1|H -2.9495 -0.2325 -1.2506,6-1|H -2.9568 -1.2499 0.1845,6-1|H -3.6646 0.3814 0.2591,6-1',
  'N-ethoxyacetamide|C4H9NO2|13085350|3d|16|15|O -0.8567 0.2055 0.2897|O 1.5686 1.3327 -0.0867|N 0.307 -0.5826 0.2136,0-1|C -1.9541 -0.5644 -0.1816,0-1|C -3.2098 0.282 -0.101,3-1|C 1.4711 0.1106 0.0015,1-2,2-1|C 2.6739 -0.7838 -0.1356,5-1|H -1.7769 -0.867 -1.2201,3-1|H -2.0757 -1.4601 0.4386,3-1|H -4.0803 -0.2765 -0.4561,4-1|H -3.3923 0.6038 0.9297,4-1|H -3.1019 1.1898 -0.7038,4-1|H 0.2059 -1.5917 0.2291,2-1|H 3.5113 -0.3474 0.4159,6-1|H 2.9369 -0.8678 -1.1934,6-1|H 2.4809 -1.7834 0.2641,6-1',
  'N-ethoxycarbamic acid methyl ester|C4H9NO3|12733564|3d|17|16|O 1.325 -0.2261 0.286|O -2.0633 0.7246 -0.0094|O -1.1108 -1.3657 -0.0231|N 0.1495 0.5454 0.27,0-1|C 2.3952 0.5765 -0.1932,0-1|C 3.6688 -0.2417 -0.1817,4-1|C -1.0141 -0.1463 0.0717,1-1,2-2,3-1|C -3.3504 0.1333 -0.2202,1-1|H 2.1793 0.9101 -1.2149,4-1|H 2.5196 1.4546 0.4514,4-1|H 4.5153 0.3473 -0.5457,5-1|H 3.8924 -0.5933 0.8309,5-1|H 3.5611 -1.1316 -0.8108,5-1|H 0.23 1.5553 0.3094,3-1|H -4.0903 0.9369 -0.2647,7-1|H -3.6026 -0.5308 0.6119,7-1|H -3.3658 -0.4113 -1.1691,7-1',
  'N-ethoxyformamide|C3H7NO2|18362199|3d|13|12|O 0.3895 0.1798 0|O -2.2628 0.8518 0|N -0.6226 -0.7969 0,0-1|C 1.649 -0.4783 0,0-1|C 2.7488 0.5619 0,3-1|C -1.9019 -0.3184 0,1-2,2-1|H 1.7388 -1.1079 0.893,3-1|H 1.7388 -1.108 -0.893,3-1|H 2.6675 1.2091 -0.8796,4-1|H 2.6676 1.209 0.8796,4-1|H 3.7347 0.0886 0,4-1|H -0.3592 -1.7761 0,2-1|H -2.6291 -1.1466 0,5-1',
  'N-ethoxyhydroxylamine|C2H7NO2|11205715|3d|12|11|O 0 0.3288 0.1159|O -2.3316 0.3578 -0.0898|N -1.184 -0.5135 0.0655,0-1,1-1|C 1.1306 -0.5097 -0.0692,0-1|C 2.3849 0.3365 -0.0225,3-1|H 1.1682 -1.2652 0.7246,3-1|H 1.0724 -1.0149 -1.0407,3-1|H 3.2778 -0.2796 -0.1609,4-1|H 2.3614 1.1047 -0.8025,4-1|H 2.4621 0.8594 0.9365,4-1|H -1.137 -0.8873 -0.8823,2-1|H -2.9014 -0.0032 0.61,1-1',
  'N-ethyl-2,2-dihydroxy-acetamide|C4H9NO3|21721205|3d|17|16|O 2.5905 -0.5902 -0.0856|O 1.5724 1.4795 -0.4471|O 0.0385 -1.5082 -0.2999|N -0.8452 0.4479 0.5944|C -2.2357 0.0549 0.5875,3-1|C 0.1784 -0.3726 0.1474,2-2,3-1|C 1.5445 0.2775 0.2993,0-1,1-1,5-1|C -2.8435 0.2111 -0.796,4-1|H -2.3105 -0.9871 0.9156,4-1|H -2.7619 0.6869 1.3094,4-1|H -0.6176 1.3756 0.9404,3-1|H 1.6754 0.5218 1.3616,6-1|H -2.7654 1.2471 -1.1421,7-1|H -2.3345 -0.4239 -1.5284,7-1|H -3.9018 -0.0669 -0.7802,7-1|H 3.183 -0.6987 0.6775,0-1|H 1.7434 2.2088 0.1727,1-1',
  'N-ethyl-2-hydrazino-2-keto-acetamide|C4H9N3O2|3744161|3d|18|17|O 0.8452 -1.2755 0.658|O -1.5967 -1.255 -0.8157|N 0.9694 0.7848 -0.46|N -1.7603 0.7265 0.4324|N -3.1305 0.8322 0.3192,3-1|C 2.3949 1.003 -0.3824,2-1|C 3.0504 -0.1531 0.3457,5-1|C 0.3537 -0.3272 0.0673,0-2,2-1|C -1.1261 -0.3357 -0.1645,1-2,3-1,7-1|H 2.7769 1.0968 -1.4032,5-1|H 2.5624 1.9484 0.1419,5-1|H 0.4083 1.4877 -0.9325,2-1|H 4.1295 0.0445 0.3866,6-1|H 2.7371 -0.2354 1.3917,6-1|H 2.9563 -1.1053 -0.1868,6-1|H -1.2637 1.4361 0.962,3-1|H -3.3238 1.7426 -0.096,4-1|H -3.5038 0.8704 1.2668,4-1',
  'N-ethyl-2-hydrazino-acetohydrazide|C4H12N4O|20393538|3d|21|20|O -0.0736 -1.5529 -0.3236|N 1.1019 0.4331 -0.237|N -2.4799 -0.4601 0.0647|N 1.048 1.8165 -0.0811,1-1|N -3.6672 0.2961 0.3008,2-1|C 2.4179 -0.1478 -0.4441,1-1|C -0.0652 -0.3266 -0.1916,0-2,1-1|C -1.3503 0.4607 0.0341,2-1,6-1|C 3.0684 -0.519 0.8778,5-1|H 2.3123 -1.0493 -1.058,5-1|H 3.0479 0.5572 -0.9987,5-1|H -1.4653 1.1762 -0.7891,7-1|H -1.2684 1.002 0.9846,7-1|H 4.0493 -0.9723 0.7045,8-1|H 3.2075 0.3622 1.5126,8-1|H 2.4536 -1.2358 1.4322,8-1|H -2.3561 -1.119 0.8334,2-1|H 1.709 2.0696 0.6519,3-1|H 1.3964 2.2325 -0.9437,3-1|H -3.8704 0.868 -0.5185,4-1|H -4.4532 -0.3465 0.3914,4-1',
  'N-ethyl-2-hydroxy-acetamide|C4H9NO2|15561463|3d|16|15|O 2.7314 0.321 0.0065|O 0.1808 1.1818 -0.0037|N -0.6542 -0.9892 1.0E-4|C -2.06 -0.6549 0.0026,2-1|C -2.2737 0.8447 0.0015,3-1|C 0.3506 -0.0344 -0.0029,1-2,2-1|C 1.7251 -0.669 -0.0041,0-1,5-1|H -2.5105 -1.1144 -0.8825,3-1|H -2.507 -1.1125 0.8905,3-1|H -0.4039 -1.9737 6.0E-4,2-1|H -1.8972 1.3313 0.9072,4-1|H -1.9008 1.3294 -0.9067,4-1|H -3.3551 1.0323 0.0034,4-1|H 1.838 -1.2882 0.8909,6-1|H 1.8471 -1.2977 -0.8915,6-1|H 2.6733 0.8062 -0.8343,0-1',
  'N-ethyl-2-keto-acetamide|C4H7NO2|18789128|3d|14|13|O 0.3974 1.4491 -0.1495|O 2.4955 -0.3313 0.7062|N -0.5966 -0.6558 -0.4393|C -1.9827 -0.2511 -0.4821,2-1|C -2.5284 -0.0123 0.9155,3-1|C 0.4379 0.2363 -0.2782,0-2,2-1|C 1.7769 -0.4348 -0.2726,1-2,5-1|H -2.0654 0.6637 -1.0786,3-1|H -2.5449 -1.046 -0.9815,3-1|H -2.4413 -0.9156 1.5285,4-1|H -1.9826 0.7892 1.4239,4-1|H -3.5845 0.2704 0.8683,4-1|H -0.3896 -1.6466 -0.5274,2-1|H 2.0273 -0.9941 -1.1877,6-1',
  'N-ethyl-2-keto-acetohydrazide|C4H8N2O2|19869035|3d|16|15|O -0.5881 -1.5939 -0.4241|O -2.5677 0.0588 0.7846|N 0.5953 0.4214 -0.2852|N 0.5064 1.8033 -0.1399,2-1|C 1.9252 -0.1447 -0.4167,2-1|C 2.5065 -0.5018 0.9408,4-1|C -0.5341 -0.3768 -0.3035,0-2,2-1|C -1.8435 0.3338 -0.156,1-2,6-1|H 1.8652 -1.0506 -1.0306,4-1|H 2.5764 0.5656 -0.939,4-1|H 2.599 0.3838 1.5779,5-1|H 1.8717 -1.2244 1.4643,5-1|H 3.5012 -0.9428 0.8239,5-1|H 1.123 2.0724 0.6254,3-1|H 0.8924 2.2222 -0.985,3-1|H -2.0802 1.0636 -0.9462,7-1',
  'N-ethyl-2-nitro-acetamide|C4H8N2O3|23221484|3d|17|16|O -0.2516 -0.8796 1.0003|O 2.1885 1.4309 0.1408|O 2.7124 -0.6885 0.437|N -1.4583 -0.0991 -0.8229|N 2.0265 0.2157 -0.0737,1-1,2-2|C -2.7735 -0.2635 -0.248,3-1|C 0.9361 -0.183 -0.976,4-1|C -0.2957 -0.4253 -0.1409,0-2,3-1,6-1|C -3.0844 0.8923 0.6835,5-1|H -3.4945 -0.3007 -1.0701,5-1|H -2.8108 -1.2124 0.2968,5-1|H -1.3981 0.2679 -1.7682,3-1|H 0.7949 0.6199 -1.7053,6-1|H 1.2287 -1.1026 -1.4903,6-1|H -2.3759 0.9373 1.5171,8-1|H -3.0339 1.8487 0.1522,8-1|H -4.091 0.7847 1.0991,8-1',
  'N-ethyl-N\',N\'-dihydroxy-oxamide|C4H8N2O4|18520297|3d|18|17|O 0.682 -0.6788 1.5381|O -1.4648 -1.696 -0.3561|O -1.002 1.7577 0.3397|O -3.0296 0.6517 -0.4062|N 1.2621 -0.3365 -0.7119|N -1.6787 0.5947 -0.0402,2-1,3-1|C 2.6976 -0.2639 -0.5729,4-1|C 3.1402 1.1025 -0.0918,6-1|C 0.4164 -0.5353 0.3556,0-2,4-1|C -1.0232 -0.5959 -0.0544,1-2,5-1,8-1|H 3.0216 -1.034 0.1352,6-1|H 3.1356 -0.4851 -1.5511,6-1|H 0.8698 -0.2345 -1.6435,4-1|H 2.8143 1.8857 -0.7845,7-1|H 2.7193 1.3336 0.8923,7-1|H 4.231 1.1452 -0.0145,7-1|H -1.6687 2.1605 0.9209,2-1|H -3.0361 1.4896 -0.8987,3-1',
  'N-ethyl-N\'-hydroxy-2-keto-N-nitroso-acetamidine|C4H7N3O3|9577174|3d|17|16|O -2.5805 1.3022 0.0845|O -2.0708 -1.6928 -0.2995|O 2.4132 -1.4813 -0.0231|N 0.7211 -0.1044 -0.1678|N 1.203 -1.3325 0.1771,2-2,3-1|N -1.2108 1.3253 -0.1916,0-1|C 1.5743 0.9985 -0.6438,3-1|C 2.12 1.7823 0.5343,6-1|C -0.6463 0.1678 0.0204,3-1,5-2|C -1.5234 -0.9651 0.5095,1-2,8-1|H 2.4044 0.6136 -1.2489,6-1|H 1.0169 1.6665 -1.3112,6-1|H 1.3126 2.2101 1.1375,7-1|H 2.7252 1.1474 1.1897,7-1|H 2.7517 2.6041 0.1826,7-1|H -1.607 -1.0491 1.6045,9-1|H -2.8362 2.2174 -0.1202,0-1',
  'N-ethyl-N-(1-hydroperoxyethyl)nitrous amide|C4H10N2O3|53147|3d|19|18|O -1.617 -0.5578 -0.6664|O -3.0055 -0.6893 -0.2517,0-1|O 1.9428 1.5434 -0.3416|N 0.5532 0.0684 0.2425|N 0.8894 0.9754 -0.654,2-2,3-1|C -0.91 -0.0323 0.4676,0-1,3-1|C 1.1065 -1.2665 -0.0363,3-1|C -1.5132 1.3277 0.8418,5-1|C 2.5539 -1.3691 0.3981,6-1|H -1.0769 -0.7084 1.3172,5-1|H 0.5616 -2.0282 0.5375,6-1|H 1.0004 -1.5438 -1.0939,6-1|H -0.9329 1.8171 1.6318,7-1|H -1.5771 1.9981 -0.0227,7-1|H -2.5348 1.2135 1.2208,7-1|H 3.2116 -0.7396 -0.2094,8-1|H 2.6767 -1.0849 1.4489,8-1|H 2.9037 -2.4016 0.2918,8-1|H -2.9608 -1.6409 -0.0564,1-1',
  'N-ethyl-N-(1-hydroxyethyl)nitramide|C4H10N2O3|151890|3d|19|18|O 2.3019 0.6424 0.7457|O -1.9738 -0.5995 -0.58|O -0.7796 -1.9534 0.6758|N -0.0255 0.1362 0.285|N -0.9952 -0.8661 0.1277,1-1,2-2,3-1|C 1.3837 -0.301 0.1903,0-1,3-1|C -0.2995 1.3928 -0.4207,3-1|C 1.8355 -0.5995 -1.2401,5-1|C -1.4475 2.1481 0.2164,6-1|H 1.5292 -1.2087 0.7876,5-1|H 0.5726 2.0561 -0.3621,6-1|H -0.4847 1.2331 -1.4906,6-1|H 1.2009 -1.3516 -1.7189,7-1|H 2.8657 -0.9736 -1.237,7-1|H 1.8413 0.3048 -1.858,7-1|H -2.4165 1.6552 0.1066,8-1|H -1.2681 2.3083 1.2856,8-1|H -1.5402 3.1362 -0.2483,8-1|H 1.9467 0.8966 1.6143,0-1',
  'N-ethyl-N-(1-hydroxyethyl)nitrous amide|C4H10N2O2|10534654|3d|18|17|O 1.7912 0.9043 1.0074|O -0.9311 -2.0792 0.4789|N -0.2759 -0.097 0.1706|N -0.8206 -1.1753 -0.358,1-2,2-1|C 1.2 -0.1514 0.2448,0-1,2-1|C -0.716 1.16 -0.4528,2-1|C 1.8387 -0.1358 -1.1463,4-1|C -2.0864 1.5745 0.0554,5-1|H 1.5045 -1.0764 0.7518,4-1|H -0.0392 1.9864 -0.2018,5-1|H -0.73 1.0914 -1.549,5-1|H 1.4792 -0.9478 -1.7858,6-1|H 1.6832 0.819 -1.6603,6-1|H 2.9255 -0.2465 -1.0507,6-1|H -2.8571 0.8453 -0.2157,7-1|H -2.0873 1.6865 1.1451,7-1|H -2.3735 2.5375 -0.3797,7-1|H 1.3025 0.946 1.8469,0-1',
  'N-ethyl-N-(2-hydroxyethyl)nitramide|C4H10N2O3|15403520|3d|19|18|O 3.2789 0.2707 0.2264|O -1.6012 -0.9507 0.9966|O -0.4614 -2.0717 -0.5174|N -0.3506 0.1738 -0.4957|N -0.8475 -1.026 0.0187,1-1,2-2,3-1|C 1.091 0.2084 -0.7574,3-1|C -0.7858 1.3927 0.1917,3-1|C 1.8902 0.2745 0.5312,0-1,5-1|C -2.2137 1.7284 -0.1941,6-1|H 1.3349 1.0733 -1.389,5-1|H 1.4129 -0.6524 -1.3581,5-1|H -0.6801 1.3323 1.2824,6-1|H -0.1778 2.2495 -0.1288,6-1|H 1.6956 -0.5916 1.1716,7-1|H 1.6882 1.1793 1.1122,7-1|H -2.3167 1.8275 -1.2805,8-1|H -2.9378 0.9837 0.148,8-1|H -2.5016 2.6874 0.2505,8-1|H 3.4616 1.0544 -0.3195,0-1',
  'N-ethyl-N-(2-hydroxyethyl)nitrous amide|C4H10N2O2|25742|3d|18|17|O -3.2058 0.1962 -0.0095|O 1.13 -2.026 -0.4471|N 0.4755 -0.085 0.047|N 1.2418 -1.1051 0.3708,1-2,2-1|C -0.9087 -0.1992 0.5273,2-1|C 1.043 1.1913 0.4923,2-1|C -1.8823 0.3419 -0.5074,0-1,4-1|C 2.1065 1.6859 -0.4734,5-1|H -1.0558 0.282 1.5048,4-1|H -1.1857 -1.2507 0.6993,4-1|H 0.27 1.9712 0.5151,5-1|H 1.4457 1.1334 1.5131,5-1|H -1.8117 -0.216 -1.4468,6-1|H -1.7116 1.4014 -0.7233,6-1|H 2.9648 1.0072 -0.5142,7-1|H 1.7034 1.7916 -1.4865,7-1|H 2.4745 2.6674 -0.1566,7-1|H -3.2724 0.7228 0.8054,0-1',
  'N-ethyl-N-(2-ketoethyl)nitrous amide|C4H8N2O2|3025672|3d|16|15|O -2.1127 -0.426 0.8924|O 1.2581 1.7857 0.7357|N 0.3449 0.1157 -0.1685|N 1.3295 0.9884 -0.2072,1-2,2-1|C 0.7171 -1.2281 -0.6329,2-1|C -0.8304 0.5808 -0.9112,2-1|C 1.3745 -2.0019 0.4624,4-1|C -2.081 0.1855 -0.1706,0-2,5-1|H -0.1773 -1.7972 -0.9216,4-1|H 1.3552 -1.1897 -1.5262,4-1|H -0.8756 1.6775 -0.9741,5-1|H -0.8743 0.1985 -1.9384,5-1|H 2.3191 -1.5456 0.7778,6-1|H 0.7275 -2.0831 1.343,6-1|H 1.6004 -3.0198 0.1267,6-1|H -3.0225 0.4955 -0.6569,7-1',
  'N-ethyl-N-(ethylamino)hydroxylamine|C4H12N2O|21613004|3d|19|18|O 0.8333 1.4385 -0.2477|N 0.4872 0.1086 0.2273,0-1|N -0.7468 -0.3345 -0.3553,1-1|C 1.5568 -0.7426 -0.285,1-1|C -1.8463 0.1509 0.4683,2-1|C 2.904 -0.3359 0.2876,3-1|C -3.1881 -0.285 -0.0952,4-1|H 1.3671 -1.7845 0.0036,3-1|H 1.6086 -0.714 -1.3818,3-1|H -1.7555 -0.2407 1.4891,4-1|H -1.8337 1.2462 0.5303,4-1|H -0.8271 0.0393 -1.3005,2-1|H 3.2145 0.6581 -0.0503,5-1|H 2.8865 -0.3379 1.3829,5-1|H 3.6742 -1.0454 -0.0333,5-1|H -3.3427 0.114 -1.1033,6-1|H -3.2605 -1.3768 -0.1437,6-1|H -4.0019 0.0792 0.5402,6-1|H 0.8026 1.9212 0.5956,0-1',
  'N-ethyl-N-(hydroperoxymethyl)nitrous amide|C3H8N2O3|53151|3d|16|15|O 1.7188 0.3535 -0.4702|O 3.0828 0.3733 0.0338,0-1|O -0.9531 -2.1472 0.114|N -0.5243 -0.0923 0.3021|N -0.7838 -1.0944 -0.5128,2-2,3-1|C -0.9851 1.2108 -0.2015,3-1|C 0.9067 -0.0239 0.6468,0-1,3-1|C -2.4618 1.4203 0.0877,5-1|H -0.4544 2.0247 0.3108,5-1|H -0.7823 1.3353 -1.2739,5-1|H 1.053 0.7095 1.4505,6-1|H 1.261 -0.9874 1.0387,6-1|H -3.0835 0.6863 -0.4355,7-1|H -2.6702 1.3444 1.1604,7-1|H -2.7725 2.4165 -0.2437,7-1|H 3.3298 -0.5006 -0.314,1-1',
  'N-ethyl-N-(hydroxyamino)carbamic acid methyl ester|C4H10N2O3|18006109|3d|19|18|O -1.6659 0.4749 -0.0419|O 0.8464 2.1004 0.623|O -0.9325 -1.6887 0.0895|N 0.549 0.022 -0.4251|N 0.7379 1.3887 -0.6368,1-1,3-1|C 1.7183 -0.8385 -0.5503,3-1|C 2.4386 -0.9918 0.7733,5-1|C -0.7025 -0.4966 -0.1082,0-1,2-2,3-1|C -2.9893 0.0293 0.2765,0-1|H 1.3963 -1.8246 -0.9032,5-1|H 2.3911 -0.4207 -1.3082,5-1|H 2.7996 -0.0263 1.1425,6-1|H 1.7771 -1.414 1.5371,6-1|H 3.3008 -1.6568 0.663,6-1|H -0.1297 1.7761 -1.0058,4-1|H -3.6461 0.903 0.2949,8-1|H -3.0026 -0.4409 1.2643,8-1|H -3.3491 -0.6647 -0.4888,8-1|H 1.6985 2.5457 0.4803,1-1',
  'N-ethyl-N-(methoxymethyl)nitrous amide|C4H10N2O2|43775|3d|18|17|O 1.7693 0.3156 -0.4178|O -1.0007 -2.126 0.1067|N -0.522 -0.0801 0.302|N -0.8316 -1.0682 -0.5114,1-2,2-1|C -0.9853 1.217 -0.1981,2-1|C 0.9052 -0.0062 0.6783,0-1,2-1|C -2.4696 1.408 0.0638,4-1|C 3.1346 0.34 -0.0233,0-1|H -0.4739 2.0327 0.3305,4-1|H -0.7616 1.355 -1.2649,4-1|H 1.032 0.7468 1.4672,5-1|H 1.2204 -0.9647 1.1131,5-1|H -3.0763 0.68 -0.4849,6-1|H -2.6996 1.3128 1.1306,6-1|H -2.7815 2.4076 -0.2565,6-1|H 3.4457 -0.6438 0.3409,7-1|H 3.2965 1.0974 0.7496,7-1|H 3.7406 0.5966 -0.8963,7-1',
  'N-ethyl-N-[2-(hydroxyamino)ethyl]hydroxylamine|C4H12N2O2|21864334|3d|20|19|O -1.0978 1.4125 0.2185|O 3.0478 0.5743 -0.6247|N -0.9712 -0.0338 0.2793,0-1|N 2.7158 -0.5866 0.1784,1-1|C 0.3332 -0.3133 -0.3111,2-1|C -2.0482 -0.5324 -0.5693,2-1|C 1.4138 -0.2896 0.7657,3-1,4-1|C -3.3933 -0.2311 0.0632,5-1|H 0.5549 0.38 -1.1334,4-1|H 0.3336 -1.3214 -0.7488,4-1|H 1.1959 -1.0489 1.526,6-1|H 1.4403 0.6802 1.2783,6-1|H -2.0064 -0.0995 -1.5769,5-1|H -1.9612 -1.6205 -0.6754,5-1|H -3.4618 -0.6509 1.0728,7-1|H -3.5887 0.8445 0.1247,7-1|H -4.1951 -0.6759 -0.5358,7-1|H 3.4359 -0.5335 0.8977,3-1|H -1.2052 1.6046 1.1656,0-1|H 3.2914 0.1304 -1.4547,1-1',
  'N-ethyl-N-[[methyl(nitro)amino]methyl]nitramide|C4H10N4O4|11412692|3d|22|21|O 2.6571 0.9269 -1.0606|O 1.0195 1.9725 -0.0291|O -3.3364 -0.0536 -0.5965|O -1.5771 -1.2615 -1.1295|N 0.9456 -0.2729 -0.2181|N -1.3715 0.3558 0.428|N 1.5894 0.9534 -0.4365,0-1,1-2,4-1|N -2.1482 -0.3772 -0.4806,2-1,3-2,5-1|C -0.0937 -0.2767 0.8423,4-1,5-1|C 1.8398 -1.4348 -0.1105,4-1|C 2.5836 -1.4344 1.2142,9-1|C -2.1081 0.9024 1.5768,5-1|H 0.311 0.225 1.733,8-1|H -0.3211 -1.3025 1.167,8-1|H 1.2482 -2.3554 -0.1916,9-1|H 2.5481 -1.4808 -0.9467,9-1|H 3.1734 -0.5231 1.3573,10-1|H 1.9141 -1.5509 2.0721,10-1|H 3.2813 -2.2788 1.2398,10-1|H -1.4595 1.5465 2.1816,11-1|H -2.4976 0.104 2.2183,11-1|H -2.9427 1.5366 1.2567,11-1',
  'N-ethyl-N-[ethyl(hydroxy)amino]nitrous amide|C4H11N3O2|22644420|3d|20|19|O 1.2141 0.4754 -1.3745|O -1.6641 1.8311 0.6425|N 0.708 -0.3301 -0.2681,0-1|N -0.649 0.0571 0.1404,2-1|N -0.8779 1.3206 -0.1645,1-2,3-1|C 1.6482 -0.0152 0.8153,2-1|C -1.6116 -0.8432 -0.5223,3-1|C 3.0574 -0.4073 0.4145,5-1|C -1.8251 -2.0884 0.3168,6-1|H 1.6322 1.0488 1.0847,5-1|H 1.3714 -0.5845 1.7114,5-1|H -2.5963 -0.363 -0.6199,6-1|H -1.3001 -1.1109 -1.5413,6-1|H 3.1063 -1.4556 0.1,7-1|H 3.4525 0.2151 -0.3949,7-1|H 3.7314 -0.2892 1.2699,7-1|H -0.9006 -2.6657 0.423,8-1|H -2.1879 -1.835 1.3188,8-1|H -2.5708 -2.7373 -0.1544,8-1|H 1.2964 -0.2194 -2.0496,0-1',
  'N-ethyl-N-hydroxy-2-(hydroxyamino)-2-keto-acetamide|C4H8N2O4|19804833|3d|18|17|O -0.7963 1.5554 0.7805|O -0.3236 -1.8419 -0.2803|O 1.8001 -0.3751 1.3275|O 3.111 0.7236 -0.8442|N -1.0976 0.2498 0.3754,0-1|N 1.7816 0.2877 -0.9128,3-1|C -2.5198 -0.0020 0.3046,4-1|C -3.0728 0.3205 -1.0682,6-1|C -0.1505 -0.6854 0.079,1-2,4-1|C 1.2679 -0.2327 0.2387,2-2,5-1,8-1|H -2.6982 -1.0625 0.5146,6-1|H -3.0263 0.5875 1.0763,6-1|H -2.9194 1.376 -1.3162,7-1|H -2.5813 -0.2777 -1.8429,7-1|H -4.1466 0.1132 -1.1061,7-1|H -0.8153 2.0163 -0.0756,0-1|H 1.2806 0.4602 -1.7769,5-1|H 3.5655 -0.0507 -1.2172,3-1',
  'N-ethyl-N-hydroxy-acetamide|C4H9NO2|155742|3d|16|15|O -0.2206 1.7908 0.0461|O 0.9973 -1.5726 0.1651|N -0.1788 0.4003 0.2034,0-1|C -1.4628 -0.1569 0.5706,2-1|C -2.2739 -0.5343 -0.6517,3-1|C 0.9514 -0.3492 0.029,1-2,2-1|C 2.1874 0.4219 -0.3625,5-1|H -1.2975 -1.0559 1.1747,3-1|H -2.0042 0.5695 1.1863,3-1|H -2.4688 0.3409 -1.2803,4-1|H -1.7459 -1.2726 -1.2642,4-1|H -3.2362 -0.9623 -0.3544,4-1|H 3.0342 -0.2632 -0.4622,6-1|H 2.4231 1.163 0.4062,6-1|H 2.0242 0.9232 -1.3205,6-1|H -0.4938 1.8566 -0.8847,0-1',
  'N-ethyl-N-hydroxy-ethanamine oxide|C4H11NO2|20286199|3d|18|17|O 0.0059 -1.017 0.9881|O 0.0016 -0.6175 -1.2287|N -8.0E-4 -0.0031 -0.0167,0-1,1-1|C -1.2304 0.832 0.1478,2-1|C 1.2264 0.8334 0.1472,2-1|C -2.4702 -0.0156 -0.0183,3-1|C 2.4675 -0.0121 -0.0194,4-1|H -1.1824 1.2748 1.1481,3-1|H -1.1841 1.6176 -0.6138,3-1|H 1.179 1.6196 -0.6136,4-1|H 1.1782 1.2756 1.1477,4-1|H -2.5228 -0.4754 -1.0102,5-1|H -2.5206 -0.8168 0.7256,5-1|H -3.3637 0.6051 0.1047,5-1|H 2.5134 -0.8219 0.7156,6-1|H 2.5263 -0.4611 -1.0159,6-1|H 3.3601 0.6075 0.1154,6-1|H -0.2804 -1.7784 0.4553,0-1',
  'N-ethyl-N-hydroxy-formamide|C3H7NO2|17872279|3d|13|12|O -0.5441 1.7818 0.1438|O 1.8424 -0.8861 -0.0104|N -0.0012 0.513 -0.0978,0-1|C -0.9404 -0.4274 -0.6583,2-1|C -1.6533 -1.1773 0.4506,3-1|C 1.2966 0.1961 0.1721,1-2,2-1|H -1.6554 0.1105 -1.2896,3-1|H -0.3997 -1.146 -1.2839,3-1|H -0.9438 -1.7259 1.079,4-1|H -2.2097 -0.4908 1.0974,4-1|H -2.3616 -1.8969 0.0286,4-1|H 1.8462 1.0525 0.5961,5-1|H -0.9052 1.6528 1.0374,0-1',
  'N-ethyl-N-hydroxy-nitrous amide|C2H6N2O2|21328947|3d|12|11|O 7.0E-4 -1.3256 0.2413|O 2.1802 0.0060 -0.2652|N 0.0796 0.0601 -0.21,0-1|N 1.2066 0.5945 0.2195,1-2,2-1|C -1.1224 0.675 0.2975,2-1|C -2.3447 -0.01 -0.2831,4-1|H -1.173 0.6402 1.3943,4-1|H -1.1556 1.7335 0.0082,4-1|H -2.3155 -0.0204 -1.3784,5-1|H -2.4545 -1.0409 0.0691,5-1|H -3.2492 0.5307 0.0162,5-1|H 0.0274 -1.7781 -0.6193,0-1',
  'N-ethyl-N-methyl-formamide|C4H9NO|350667|3d|15|14|O -1.8291 0.9319 -0.0028|N 0.0068 -0.5202 -0.1057|C 0.9529 0.4389 -0.6498,1-1|C 1.6848 1.181 0.4494,2-1|C 0.4891 -1.8679 0.1452,1-1|C -1.3045 -0.1637 0.1636,0-2,1-1|H 1.6579 -0.083 -1.3059,2-1|H 0.4053 1.164 -1.2624,2-1|H 0.9847 1.7172 1.0986,3-1|H 2.2601 0.4931 1.0773,3-1|H 2.3787 1.9103 0.0201,3-1|H 1.3265 -1.8239 0.8468,4-1|H 0.8228 -2.3058 -0.7998,4-1|H -0.2993 -2.4957 0.5694,4-1|H -1.8862 -1.0068 0.5707,5-1',
  'N-ethyl-N-methyl-formamidine|C4H10N2|20348162|3d|16|15|N 0.0105 -0.2411 -0.2906|N 2.2504 0.4398 0.3007|C -1.3258 0.2295 -0.6265,0-1|C -2.1255 0.5502 0.6249,2-1|C 0.1209 -1.6159 0.1762,0-1|C 1.0694 0.6375 -0.1846,0-1,1-2|H -1.2692 1.1211 -1.2625,2-1|H -1.8545 -0.529 -1.216,2-1|H -2.2534 -0.3366 1.2541,3-1|H -1.6258 1.3177 1.2252,3-1|H -3.1195 0.9207 0.3556,3-1|H 0.0779 -1.6487 1.2695,4-1|H 1.0682 -2.0593 -0.1483,4-1|H -0.6846 -2.243 -0.22,4-1|H 0.8185 1.6441 -0.5606,5-1|H 2.794 1.3078 0.2387,1-1',
  'N-ethyl-N-methyl-hydroxylamine|C3H9NO|298631|3d|14|13|O 0.5192 -1.3199 0.1564|N 0.4521 0.0297 -0.3779,0-1|C -0.6848 0.6385 0.3041,1-1|C -1.992 6.0E-4 -0.1187,2-1|C 1.7055 0.651 0.0361,1-1|H -0.5839 0.5719 1.3952,2-1|H -0.7306 1.7045 0.0493,2-1|H -2.1287 0.0578 -1.204,3-1|H -2.05 -1.0516 0.1787,3-1|H -2.833 0.5223 0.3502,3-1|H 1.7332 1.7018 -0.2721,4-1|H 2.5503 0.1524 -0.4514,4-1|H 1.8602 0.6033 1.1203,4-1|H 0.4381 -1.8246 -0.6708,0-1',
  'N-ethyl-N-methyl-nitramide|C3H8N2O2|535577|3d|15|14|O 1.9367 0.4067 0.3823|O 0.9259 -1.4917 -0.0889|N -0.1263 0.4501 -0.5105|N 0.9774 -0.2573 -0.0283,0-1,1-2,2-1|C -1.3764 -0.3081 -0.6122,2-1|C -1.9775 -0.5623 0.7597,4-1|C -0.3598 1.7626 0.0981,2-1|H -2.0965 0.2519 -1.2227,4-1|H -1.232 -1.2546 -1.1479,4-1|H -1.2825 -1.0664 1.4385,5-1|H -2.3259 0.3576 1.2397,5-1|H -2.8537 -1.2121 0.6556,5-1|H 0.4791 2.4372 -0.111,6-1|H -0.4803 1.7078 1.1859,6-1|H -1.2449 2.2489 -0.3285,6-1',
  'N-ethyl-N-methyl-nitrous amide|C3H8N2O|25418|3d|14|13|O 1.5955 1.1693 0.2279|N 0.15 -0.3637 0.2061|N 0.7344 0.6091 -0.4608,0-2,1-1|C -1.2769 -0.53 -0.1041,1-1|C -2.0438 0.7596 0.1037,3-1|C 0.8408 -1.6443 0.0273,1-1|H -1.4245 -0.8759 -1.1361,3-1|H -1.7069 -1.2911 0.5591,3-1|H -1.8974 1.1544 1.1152,4-1|H -1.7615 1.5353 -0.6159,4-1|H -3.1164 0.5773 -0.0248,4-1|H 0.389 -2.4173 0.6601,5-1|H 1.8923 -1.575 0.3336,5-1|H 0.8107 -1.9931 -1.0128,5-1',
  'N-ethyl-N-methylol-formamide|C4H9NO2|13163678|3d|16|15|O 2.4209 0.2064 -0.3882|O -1.6606 1.5691 -0.153|N 0.1194 0.0584 0.0629|C -0.5083 -1.0382 -0.657,2-1|C 1.4584 -0.1476 0.5929,0-1,2-1|C -1.2903 -1.9137 0.3034,3-1|C -0.5395 1.2656 0.239,1-2,2-1|H -1.1931 -0.6272 -1.407,3-1|H 0.2608 -1.614 -1.1827,3-1|H 1.5974 -1.1932 0.8822,4-1|H 1.6159 0.4886 1.4694,4-1|H -0.6371 -2.3482 1.0672,5-1|H -2.0689 -1.3407 0.8182,5-1|H -1.7727 -2.7337 -0.2375,5-1|H 0.076 1.9892 0.799,6-1|H 2.1786 1.0892 -0.7151,0-1',
  'N-ethyl-N-methylol-nitrous amide|C3H8N2O2|150745|3d|15|14|O 2.3237 0.6229 -0.3197|O -0.7373 -2.0291 -0.3429|N 0.0277 -0.0822 -0.0872|N -0.7572 -1.0289 0.3846,1-2,2-1|C -0.4257 1.2776 0.2436,2-1|C 1.4236 -0.2676 0.3395,0-1,2-1|C -1.8548 1.5072 -0.2179,4-1|H -0.3579 1.4719 1.3225,4-1|H 0.2088 2.0154 -0.2622,4-1|H 1.7693 -1.2808 0.0986,5-1|H 1.5353 -0.1232 1.4221,5-1|H -1.9704 1.2902 -1.2856,6-1|H -2.5774 0.9033 0.3409,6-1|H -2.1275 2.5572 -0.065,6-1|H 3.2145 0.4297 0.019,0-1',
  'N-ethyl-N-nitro-nitramide|C2H5N3O4|12418767|3d|14|13|O 1.5256 1.0196 0.9519|O -2.0083 -1.241 -0.0415|O 0.5523 1.8403 -0.8466|O -1.934 0.9427 0.1915|N -0.0088 -0.2162 -0.1394|N 0.726 0.9638 0.0096,0-1,2-2,4-1|N -1.4053 -0.1621 0.0177,1-1,3-2,4-1|C 0.6369 -1.4534 0.3179,4-1|C 1.9157 -1.6938 -0.4611,7-1|H 0.8353 -1.4267 1.3966,7-1|H 0.0106 -2.3362 0.1416,7-1|H 1.727 -1.7112 -1.5404,8-1|H 2.6867 -0.9443 -0.2597,8-1|H 2.3376 -2.6672 -0.1872,8-1',
  'N-ethyl-N-nitroso-acetamide|C4H8N2O2|24849110|3d|16|15|O -1.8813 1.1141 -0.2208|O 1.9859 -1.3761 -0.0932|N 0.105 -0.0835 -0.175|N 0.7603 -1.3984 0.064,1-2,2-1|C 0.9308 1.0543 -0.5543,2-1|C 1.4138 1.8189 0.6609,4-1|C -1.2738 0.0562 -0.0384,0-2,2-1|C -2.0408 -1.1854 0.3568,6-1|H 1.7723 0.728 -1.175,4-1|H 0.3319 1.7292 -1.1772,4-1|H 0.5724 2.1838 1.2593,5-1|H 2.0319 1.187 1.307,5-1|H 2.0133 2.6818 0.3547,5-1|H -1.7009 -1.5459 1.3315,7-1|H -3.1062 -0.947 0.4307,7-1|H -1.9147 -1.9649 -0.3996,7-1',
  'N-ethyl-N-nitroso-carbamic acid methyl ester|C4H8N2O3|165891|3d|17|16|O 1.71 -0.6849 -0.169|O 1.2544 1.5064 0.3121|O -2.0114 -1.7195 0.0542|N -0.4706 -0.0426 0.2066|N -0.8037 -1.4731 -0.0357,2-2,3-1|C -1.54 0.8953 0.5118,3-1|C -2.1049 1.5214 -0.7465,5-1|C 0.8652 0.3539 0.1315,0-1,1-2,3-1|C 3.101 -0.3567 -0.2651,0-1|H -2.3252 0.4049 1.097,5-1|H -1.1299 1.6913 1.1444,5-1|H -1.3272 2.0478 -1.3098,6-1|H -2.5378 0.7628 -1.4068,6-1|H -2.8896 2.2415 -0.4948,6-1|H 3.6493 -1.2709 -0.5072,8-1|H 3.4656 0.0287 0.6918,8-1|H 3.2632 0.3724 -1.0645,8-1',
  'N-ethyl-N-nitroso-formamide|C3H6N2O2|154641|3d|13|12|O 2.3559 -0.3889 -0.0318|O -2.2499 -0.4478 -0.0613|N 0.0211 -0.3151 -0.0893|N -1.2155 -1.0692 0.2055,1-2,2-1|C -0.0587 1.0311 -0.6422,2-1|C -0.1039 2.0756 0.46,4-1|C 1.2511 -0.8857 0.159,0-2,2-1|H 0.8289 1.2106 -1.2606,4-1|H -0.9264 1.1202 -1.3045,4-1|H -0.9848 1.9411 1.0963,5-1|H 0.7824 2.0136 1.1001,5-1|H -0.1443 3.0809 0.0295,5-1|H 1.1562 -1.9031 0.5755,6-1',
  'N-ethyl-N-vinyl-hydroxylamine|C4H9NO|22767056|3d|15|14|O -0.3277 -1.569 0.2961|N -0.0026 -0.3149 -0.1968,0-1|C 1.3972 -0.1615 -0.5167,1-1|C 2.0819 0.7845 0.4551,2-1|C -0.9243 0.6789 -0.1637,1-1|C -2.2244 0.5822 0.126,4-2|H 1.9068 -1.1325 -0.4963,2-1|H 1.5007 0.2248 -1.5375,2-1|H 1.678 1.7997 0.3904,3-1|H 1.9642 0.4399 1.488,3-1|H 3.1529 0.8395 0.2351,3-1|H -0.5268 1.6465 -0.4531,4-1|H -0.5324 -2.058 -0.5194,0-1|H -2.8589 1.4615 0.0934,5-1|H -2.6841 -0.3614 0.3982,5-1',
  'N-ethyl-N-vinyl-nitrous amide|C4H8N2O|25807|3d|15|14|O 0.9526 1.8489 0.0359|N -0.0939 -0.0445 -0.2066|N -0.1367 1.2715 0.1278,0-2,1-1|C 1.1289 -0.7429 -0.624,1-1|C 1.8905 -1.2881 0.5664,3-1|C -1.2681 -0.7486 -0.1277,1-1|C -2.4733 -0.2963 0.2282,5-2|H 0.8854 -1.5684 -1.3057,3-1|H 1.7789 -0.0749 -1.2032,3-1|H 2.1917 -0.4853 1.2474,4-1|H 1.2801 -1.997 1.1358,4-1|H 2.7944 -1.8085 0.2347,4-1|H -1.1657 -1.7979 -0.3892,5-1|H -3.3192 -0.9764 0.2472,6-1|H -2.6663 0.7335 0.5061,6-1',
  'N-ethylacetamide|C4H9NO|12253|3d|15|14|O 0.4863 -1.3026 0.0037|N -0.0826 0.9547 0.0061|C -1.519 0.7966 -0.0013,1-1|C -1.9164 -0.6651 -0.0065,2-1|C 0.7969 -0.1143 0.0080,0-2,1-1|C 2.2348 0.3307 -0.0099,4-1|H -1.912 1.3053 0.8843,2-1|H -1.9033 1.3089 -0.8886,2-1|H 0.2865 1.9012 0.0033,1-1|H -1.5985 -1.1911 -0.9126,3-1|H -1.6073 -1.1952 0.9003,3-1|H -3.0126 -0.7186 -0.012,3-1|H 2.8866 -0.5217 0.2006,5-1|H 2.4789 0.7357 -0.9958,5-1|H 2.4047 1.0971 0.7517,5-1',
  'N-ethylacetohydrazide|C4H10N2O|12357509|3d|17|16|O 0.9639 -1.5878 -0.1606|N -0.1938 0.4171 -0.2063|N -0.1307 1.7981 -0.0349,1-1|C -1.4859 -0.137 -0.5736,1-1|C -2.3006 -0.503 0.6497,3-1|C 0.9413 -0.3621 -0.0272,0-2,1-1|C 2.2059 0.3746 0.3529,5-1|H -2.0292 0.5827 -1.197,3-1|H -1.3219 -1.0366 -1.1775,3-1|H -1.774 -1.2355 1.2705,4-1|H -2.5015 0.3761 1.2708,4-1|H -3.2609 -0.9357 0.3525,4-1|H 3.0249 -0.3423 0.4647,6-1|H 2.0699 0.893 1.306,6-1|H 2.4778 1.0885 -0.4295,6-1|H -0.3642 2.2257 -0.93,2-1|H -0.8699 2.0615 0.615,2-1',
  'N-ethylcarbamic acid amidino ester|C4H9N3O2|21326525|3d|18|17|O 0.8326 -0.6692 0.0298|O -0.362 1.3024 0.2498|N -1.3888 -0.7678 0.2874|N 3.0561 -0.9658 -0.2414|N 2.2126 1.2299 -0.0523|C -2.7467 -0.3078 0.4651,2-1|C -3.3519 0.1542 -0.8444,5-1|C -0.3019 0.0789 0.1924,0-1,1-2,2-1|C 2.0498 -0.0548 -0.0863,0-1,3-1,4-2|H -3.3244 -1.1395 0.8801,5-1|H -2.7492 0.5125 1.1906,5-1|H -1.2238 -1.7676 0.2219,2-1|H -4.3869 0.4758 -0.6939,6-1|H -2.792 0.9945 -1.2678,6-1|H -3.3479 -0.6537 -1.5839,6-1|H 4.0225 -0.675 -0.3418,3-1|H 2.8656 -1.9618 -0.2601,3-1|H 3.2112 1.4394 -0.16,4-1',
  'N-ethylcarbamic acid methyl ester|C4H9NO2|448166|3d|16|15|O 1.6005 0.6236 0|O 0.1996 -1.1964 0|N -0.6164 0.9753 0|C -2.0281 0.6679 0,2-1|C -2.263 -0.8332 0,3-1|C 0.3757 0.0175 0,0-1,1-2,2-1|C 2.7316 -0.2547 0,0-1|H -2.4691 1.1323 0.8872,3-1|H -2.4692 1.1324 -0.887,3-1|H -0.3392 1.9522 -1.0E-4,2-1|H -1.892 -1.3226 -0.9064,4-1|H -1.8921 -1.3225 0.9064,4-1|H -3.3466 -1.0064 -1.0E-4,4-1|H 2.7279 -0.8764 -0.9003,6-1|H 2.7279 -0.8764 0.9003,6-1|H 3.6372 0.3579 0,6-1',
  'N-ethylcarbamic acid methylamino ester|C4H10N2O2|22943049|3d|18|17|O -1.1397 -0.5325 -0.1277|O 0.1321 1.3913 -0.1916|N 1.0868 -0.7157 -0.3341|N -2.2588 0.391 -0.0020,0-1|C 2.4684 -0.3084 -0.448,2-1|C 3.0556 0.0459 0.9026,4-1|C 0.0336 0.1681 -0.2154,0-1,1-2,2-1|C -3.3779 -0.4398 0.4164,3-1|H 3.0206 -1.1385 -0.8989,4-1|H 2.5265 0.5537 -1.1208,4-1|H 0.878 -1.7095 -0.3353,2-1|H 2.5208 0.8834 1.3622,5-1|H 2.9957 -0.8041 1.5905,5-1|H 4.1075 0.3292 0.7988,5-1|H -2.4029 0.6528 -0.9778,3-1|H -3.2034 -0.8494 1.4162,7-1|H -3.5484 -1.2661 -0.2817,7-1|H -4.2892 0.1644 0.456,7-1',
  'N-ethylcarbamoyl chloride|C3H6ClNO|12321963|3d|12|11|Cl 2.4446 0.3092 -0.0019|O 0.3656 -1.3211 7.0E-4|N -0.086 0.9416 0.0012|C -1.518 0.8371 -3.0E-4,2-1|C -1.9687 -0.609 -0.0014,3-1|C 0.7626 -0.1579 0.0016,0-1,1-2,2-1|H -1.8908 1.3605 0.8855,3-1|H -1.8889 1.3613 -0.8864,3-1|H -1.6832 -1.1488 -0.9104,4-1|H -1.6849 -1.1496 0.9077,4-1|H -3.0667 -0.6171 -0.0024,4-1|H 0.3302 1.8678 8.0E-4,2-1',
  'N-ethylethanamine oxide|C4H11NO|19776213|3d|17|16|O 0.0034 -1.2879 -0.2631|N -0.0050 -0.0087 0.209,0-1|C -1.2288 0.7113 -0.2142,1-1|C 1.2311 0.714 -0.2151,1-1|C -2.4456 -0.0642 0.2409,2-1|C 2.445 -0.0645 0.2424,3-1|H -0.0034 -0.0043 1.2475,1-1|H -1.1864 1.6975 0.2579,2-1|H -1.1942 0.804 -1.3042,2-1|H 1.1963 0.8064 -1.3051,3-1|H 1.1875 1.6994 0.2582,3-1|H -2.529 -1.0282 -0.2713,4-1|H -2.413 -0.2584 1.3181,4-1|H -3.3556 0.5044 0.0247,4-1|H 2.4075 -0.2622 1.3188,5-1|H 2.5294 -1.0268 -0.2726,5-1|H 3.3565 0.5036 0.0317,5-1',
  'N-ethylformamide|C3H7NO|12319|3d|12|11|O -1.3338 0.8333 0|N 0.0184 -1.076 0|C 1.3072 -0.4432 0,1-1|C 1.1841 1.0666 0,2-1|C -1.1759 -0.3807 0,0-2,1-1|H 1.8479 -0.7896 0.8861,2-1|H 1.848 -0.7896 -0.8861,2-1|H 0.7028 1.4534 -0.9041,3-1|H 0.7028 1.4534 0.9041,3-1|H 2.1949 1.4936 0,3-1|H -0.0143 -2.0911 0,1-1|H -2.0295 -1.0786 0,4-1',
  'N-ethylformimidic acid methyl ester|C4H9NO|22181125|3d|15|14|O -1.72 -0.4942 -0.0023|N 0.5589 -0.3429 -0.0055|C 1.6968 0.5704 -0.0047,1-1|C 2.979 -0.2363 0.0073,2-1|C -0.584 0.2351 3.0E-4,0-1,1-2|C -2.9308 0.2679 0.0049,0-1|H 1.6786 1.2059 -0.898,2-1|H 1.6697 1.2175 0.8802,2-1|H 3.0317 -0.8741 0.8959,3-1|H 3.0412 -0.8853 -0.8726,3-1|H 3.8498 0.4264 0.0078,3-1|H -0.7465 1.3245 0.0060,4-1|H -3.7727 -0.4294 0.0039,5-1|H -2.9897 0.8925 -0.8916,5-1|H -2.9848 0.8838 0.9078,5-1',
  'N-ethylformimidoyl chloride|C3H6ClN|20248462|3d|11|10|Cl 2.5834 0.3234 0.0021|N 0.0022 0.2594 -0.0077|C -1.2296 -0.5288 -0.0016,1-1|C -2.418 0.4106 0.0043,2-1|C 1.0619 -0.4645 0.0028,0-1,1-2|H -1.2806 -1.1677 -0.8914,2-1|H -1.2729 -1.1685 0.8881,2-1|H -2.4019 1.0561 0.8888,3-1|H -2.4103 1.0567 -0.8798,3-1|H -3.3547 -0.155 0.0085,3-1|H 1.0532 -1.5676 0.0138,4-1',
  'N-ethylhydroxylamine|C2H7NO|164700|3d|11|10|O 1.3805 -0.6154 0.1497|N 0.6981 0.5679 -0.3381,0-1|C -0.5896 0.5824 0.3445,1-1|C -1.489 -0.5349 -0.1561,2-1|H -0.457 0.5055 1.4301,2-1|H -1.0762 1.5439 0.1478,2-1|H -1.6397 -0.4668 -1.2389,3-1|H -1.0758 -1.523 0.0713,3-1|H -2.4714 -0.4676 0.3227,3-1|H 1.295 1.3022 0.0403,1-1|H 1.6502 -1.0058 -0.6988,0-1',
  'N-ethylidene-N\'-methyl-formamidine|C4H8N2|18734704|3d|14|13|N 0.6025 0.3487 -0.0018|N -1.6821 0.4821 0.0021|C 3.0154 0.1244 -7.0E-4|C 1.6277 -0.436 0.0015,0-2,2-1|C -0.6271 -0.2552 5.0E-4,0-1,1-2|C -2.9364 -0.2641 -0.0016,1-1|H 3.5415 -0.2387 -0.8872,2-1|H 3.5415 -0.2316 0.8887,2-1|H 2.9979 1.2169 -0.0050,2-1|H 1.5379 -1.5368 0.0059,3-1|H -3.2202 -0.537 1.0195,5-1|H -2.8872 -1.1691 -0.6174,5-1|H -3.7278 0.3689 -0.4148,5-1|H -0.6902 -1.3591 0.0041,4-1',
  'N-ethylideneacetamide|C4H7NO|21338179|3d|13|12|O 1.2504 -1.2744 3.0E-4|N -0.2874 0.482 -5.0E-4|C 2.0593 0.9663 3.0E-4|C 0.9725 -0.0766 -1.0E-4,0-2,1-1,2-1|C -1.2996 -0.3193 -8.0E-4,1-2|C -2.6953 0.222 7.0E-4,4-1|H 1.9747 1.5869 0.8963,2-1|H 1.9746 1.5878 -0.8952,2-1|H 3.0387 0.4794 -1.0E-4,2-1|H -1.1976 -1.4187 -0.0013,4-1|H -3.2155 -0.1449 0.8892,5-1|H -2.693 1.3146 9.0E-4,5-1|H -3.2173 -0.1447 -0.8867,5-1',
  'N-ethylideneacetamidine|C4H8N2|20656499|3d|14|13|N 0.3053 -0.2689 -0.4635|N -1.3517 1.2852 0.0225|C -0.9674 0.0557 -0.0762,0-1,1-2|C -1.9098 -1.0799 0.1799,2-1|C 1.2438 0.1464 0.3219,0-2|C 2.6798 -0.1385 0.0155,4-1|H -2.451 -1.308 -0.7426,3-1|H -1.3579 -1.9687 0.4981,3-1|H -2.6291 -0.8102 0.9581,3-1|H 1.0372 0.7163 1.2458,4-1|H 3.1097 -0.7135 0.8395,5-1|H 3.218 0.809 -0.0683,5-1|H 2.7783 -0.7009 -0.9161,5-1|H -2.3368 1.3321 0.3034,1-1',
  'N-ethylideneformamide|C3H5NO|22377085|3d|10|9|O -2.2953 0.2166 -3.0E-4|N 0.0038 0.3195 2.0E-4|C 2.4248 0.2174 0|C 1.0672 -0.4126 -2.0E-4,1-2,2-1|C -1.2005 -0.3409 3.0E-4,0-2,1-1|H 2.9685 -0.1148 -0.8881,2-1|H 2.9685 -0.1153 0.8878,2-1|H 2.352 1.3076 3.0E-4,2-1|H 1.0341 -1.5166 -6.0E-4,3-1|H -1.1686 -1.4451 8.0E-4,4-1',
  'N-ethylmethanimine oxide|C3H7NO|19862291|3d|12|11|O 1.0391 -1.1346 0.155|N 0.491 -0.0091 -0.1035,0-1|C -0.8491 0.0145 -0.6797,1-1|C -1.8249 0.0323 0.4736,2-1|C 1.1439 1.0969 0.1546,1-2|H -0.9563 0.8977 -1.3168,2-1|H -0.9765 -0.8804 -1.2969,2-1|H -1.7028 -0.8481 1.114,3-1|H -1.689 0.9208 1.0997,3-1|H -2.8533 0.0377 0.0991,3-1|H 2.1519 1.0373 0.5884,4-1|H 0.6775 2.0673 -0.0633,4-1',
  'N-ethylnitramide|C2H6N2O2|29422|3d|12|11|O 1.9249 -0.8785 -0.1075|O 1.2136 1.2111 0.0426|N -0.2327 -0.4841 0.168|N 1.0554 -0.014 0.0321,0-1,1-2,2-1|C -1.3055 0.4167 -0.147,2-1|C -2.6557 -0.2513 0.0118,4-1|H -1.2856 1.2944 0.5107,4-1|H -1.218 0.7749 -1.1803,4-1|H -2.7547 -1.1122 -0.6581,5-1|H -2.8081 -0.5984 1.0395,5-1|H -3.4585 0.4538 -0.2273,5-1|H -0.3002 -1.3942 -0.2808,2-1',
  'N-ethylnitrous amide|C2H6N2O|149201|3d|11|10|O 2.137 -0.3354 0.1717|N 0.0823 -0.2543 -0.1915|N 1.205 0.4155 -0.134,0-2,1-1|C -1.091 0.518 0.1362,1-1|C -2.3333 -0.3438 0.0176,3-1|H -1.0306 0.9098 1.1598,3-1|H -1.1958 1.3755 -0.5408,3-1|H -2.4517 -0.7329 -0.9995,4-1|H -2.2967 -1.1937 0.7076,4-1|H -3.2253 0.244 0.2576,4-1|H 0.1531 -1.0961 0.3773,1-1',
  'N-ethyloximinoacetamide|C4H8N2O2|17763238|3d|16|15|O 1.4394 0.4641 4.0E-4|O -2.1202 -1.3052 3.0E-4|N 0.2143 -0.2127 9.0E-4,0-1|N -0.7459 0.5806 0.0015,2-2|C 2.4781 -0.5032 -3.0E-4,0-1|C 3.8144 0.2083 -8.0E-4,4-1|C -3.1279 0.8547 -7.0E-4|C -1.9523 -0.0866 -0.0013,1-2,3-1,6-1|H 2.3938 -1.1344 0.8916,4-1|H 2.3929 -1.1342 -0.8923,4-1|H 3.9073 0.854 -0.8804,5-1|H 3.9081 0.8537 0.8788,5-1|H 4.6394 -0.5095 -0.0013,5-1|H -3.0918 1.4907 -0.8892,6-1|H -4.0596 0.2821 -0.015,6-1|H -3.1062 1.4709 0.9021,6-1',
  'N-ethylperoxyhydroxylamine|C2H7NO3|20778770|3d|13|12|O -0.6186 -0.3961 0.1659|O 0.6077 0.3684 0.0024,0-1|O 2.9382 0.232 0.1182|N 1.7394 -0.5162 -0.2006,1-1,2-1|C -1.6708 0.5144 -0.1165,0-1|C -2.9959 -0.2025 0.0307,4-1|H -1.6202 1.3565 0.5821,4-1|H -1.5602 0.8921 -1.1387,4-1|H -3.0503 -1.0567 -0.6522,5-1|H -3.1096 -0.5987 1.0451,5-1|H -3.8306 0.4718 -0.1805,5-1|H 1.7961 -0.5263 -1.218,3-1|H 3.3783 -0.4116 0.6986,2-1',
  'N-ethynyl-N-methyl-hydroxylamine|C3H5NO|21365030|3d|10|9|O -1.0924 -1.2242 0.1154|N -0.5424 -0.0102 -0.2638,0-1|C -1.3375 1.1327 0.1184,1-1|C 0.8919 0.033 -0.0667,1-1|C 2.0803 0.0686 0.0966,3-3|H -2.3682 1.0155 -0.2317,2-1|H -0.9372 2.0498 -0.3265,2-1|H -1.3537 1.2511 1.207,2-1|H -1.7777 -1.3541 -0.5623,0-1|H 3.1348 0.1003 0.2415,4-1',
  'N-ethynylacetamide|C4H5NO|22085356|3d|11|10|O -1.0209 1.3482 -6.0E-4|N 0.1723 -0.6454 0.0054|C -2.2318 -0.7199 -0.0060|C -0.9831 0.1203 0.0049,0-2,1-1,2-1|C 1.4602 -0.2341 3.0E-4,1-1|C 2.6034 0.131 -0.0040,4-3|H -2.2001 -1.4519 0.8061,2-1|H -3.1078 -0.0801 0.1316,2-1|H -2.3149 -1.2406 -0.9639,2-1|H 0.0671 -1.6573 0.0050,1-1|H 3.6178 0.4552 -0.0078,5-1',
  'N-ethynylcarbamoyl chloride|C3H2ClNO|20620076|3d|8|7|Cl 2.4266 0.7546 2.0E-4|O 0.9094 -1.411 1.0E-4|N -0.175 0.621 -2.0E-4|C 0.9547 -0.1822 -3.0E-4,0-1,1-2,2-1|C -1.4789 0.2663 1.0E-4,2-1|C -2.6368 -0.0488 1.0E-4,4-3|H -0.0164 1.6252 -1.0E-4,2-1|H -3.6644 -0.3286 1.0E-4,5-1',
  'N-formamidoformamide|C2H4N2O2|12342|3d|10|9|O 2.3626 -0.466 0.3061|O -2.3628 0.4657 0.3062|N 0.368 0.5781 -0.3125|N -0.3678 -0.5777 -0.3127,2-1|C 1.703 0.5214 0.0065,0-2,2-1|C -1.7029 -0.5215 0.0064,1-2,3-1|H -0.1067 1.4384 -0.5657,2-1|H 0.107 -1.4379 -0.5662,3-1|H 2.1551 1.5259 -0.04,4-1|H -2.1546 -1.526 -0.0405,5-1',
  'N-formamidooxyformamide|C2H4N2O3|18963685|3d|11|10|O -1.0E-4 0.0531 7.0E-4|O -2.5127 -1.0418 0.018|O 2.5126 -1.0418 -0.0186|N -1.1555 0.8448 -0.0083,0-1|N 1.1556 0.8448 0.0073,0-1|C -2.3418 0.1705 -0.0153,1-2,3-1|C 2.3419 0.1704 0.0162,2-2,4-1|H -1.0393 1.8508 -0.0315,3-1|H 1.0393 1.8507 0.031,4-1|H -3.191 0.8721 -0.0484,5-1|H 3.1911 0.872 0.0514,6-1',
  'N-formamidoperoxyformamide|C2H4N2O4|19437511|3d|12|11|O -0.7056 0.625 0.1673|O 0.7055 0.6251 -0.168,0-1|O -3.4079 0.2305 0.4257|O 3.4083 0.2301 -0.4251|N -1.3829 -0.3791 -0.5373,0-1|N 1.3827 -0.3785 0.5371,1-1|C -2.723 -0.4766 -0.3029,2-2,4-1|C 2.7229 -0.4766 0.3033,3-2,5-1|H -0.833 -0.9713 -1.1482,4-1|H 0.8325 -0.9708 1.1478,5-1|H -3.1621 -1.3072 -0.8791,6-1|H 3.1614 -1.3072 0.8798,7-1',
  'N-formimidoyliminoformamidine|C2H4N4|20621269|3d|10|9|N 0.5072 0.3623 -2.0E-4|N -0.5073 -0.3622 -2.0E-4,0-2|N 2.7994 0.1699 1.0E-4|N -2.7993 -0.1699 1.0E-4|C 1.6421 -0.4016 0,0-1,2-2|C -1.6421 0.4015 0,1-1,3-2|H 1.576 -1.5043 2.0E-4,4-1|H -1.5761 1.5043 3.0E-4,5-1|H 3.5332 -0.5474 3.0E-4,2-1|H -3.5332 0.5473 3.0E-4,3-1',
  'N-formyl-2-methoxy-acetamide|C4H7NO3|21954776|3d|15|14|O -2.3875 0.2157 -0.0057|O -0.0393 1.535 0.0016|O 3.5327 -0.5288 -0.0026|N 1.1874 -0.4504 9.0E-4|C -1.215 -0.5704 0.0067,0-1|C 0.0178 0.3085 0.0022,1-2,3-1,4-1|C -3.5649 -0.5864 -0.0017,0-1|C 2.4689 0.0767 -0.0014,2-2,3-1|H -1.1871 -1.2125 -0.8814,4-1|H -1.1929 -1.1937 0.9082,4-1|H 1.1082 -1.464 0.0020,3-1|H -4.433 0.078 -0.0116,6-1|H -3.6046 -1.2021 0.902,6-1|H -3.5981 -1.2203 -0.893,6-1|H 2.4539 1.1792 -0.0024,7-1',
  'N-formyl-N-methyl-acetamide|C4H7NO2|14417887|3d|14|13|O 2.059 0.6815 -5.0E-4|O -2.5015 -0.3944 0|N -0.2459 0.2993 -2.0E-4|C 1.1076 -0.1039 -8.0E-4,0-2,2-1|C -0.4875 1.7374 9.0E-4,2-1|C 1.3654 -1.5901 0.0011,3-1|C -1.2971 -0.6298 -5.0E-4,1-2,2-1|H -0.0227 2.175 0.8899,4-1|H -1.5583 1.9553 0.0013,4-1|H -0.0231 2.1763 -0.8876,4-1|H 0.9584 -2.0536 -0.9015,5-1|H 0.9568 -2.0518 0.9039,5-1|H 2.4468 -1.763 0.0021,5-1|H -0.9724 -1.6757 -0.0019,6-1',
  'N-formyl-N-methyl-carbamic acid methyl ester|C4H7NO3|20209050|3d|15|14|O 1.6408 0.6137 -2.0E-4|O 0.8746 -1.5402 0.0022|O -2.9555 -0.2084 -0.0028|N -0.6437 0.2367 0.0011|C -0.7639 1.6893 0.0020,3-1|C 0.6482 -0.3313 0.0028,0-1,1-2,3-1|C -1.7851 -0.5773 -0.0013,2-2,3-1|C 2.9845 0.1176 -0.0040,0-1|H -0.2681 2.0897 0.8918,4-1|H -1.8118 1.9997 0.0035,4-1|H -0.2704 2.0902 -0.8889,4-1|H -1.5334 -1.65 -0.0015,6-1|H 3.6627 0.975 -0.0061,7-1|H 3.166 -0.476 -0.9049,7-1|H 3.1713 -0.4757 0.8961,7-1',
  'N-formyl-N-methyl-carbamoyl chloride|C3H4ClNO2|14796733|3d|11|10|Cl 1.5248 -1.727 7.0E-4|O 1.9863 0.8504 -3.0E-4|O -2.4907 -0.4915 0|N -0.2723 0.3154 -1.0E-4|C -0.5859 1.7405 7.0E-4,3-1|C 1.1136 -0.0218 -6.0E-4,0-1,1-2,3-1|C -1.2758 -0.6661 -4.0E-4,2-2,3-1|H -0.1447 2.2012 0.89,4-1|H -1.6663 1.9035 0.0011,4-1|H -0.1452 2.2021 -0.8883,4-1|H -0.9033 -1.695 -0.0018,6-1',
  'N-formyl-N-methyl-formamide|C3H5NO2|533882|3d|11|10|O 2.3395 -0.1532 0|O -2.3365 -0.1605 0|N 0.0018 0.0614 0|C -0.0101 1.5159 0,2-1|C 1.21 -0.631 0,0-2,2-1|C -1.2047 -0.6325 0,1-2,2-1|H -0.5518 1.8616 0.8859,3-1|H -0.5503 1.8615 -0.8868,3-1|H 1.0008 1.9302 8.0E-4,3-1|H 1.0668 -1.7242 0,4-1|H -1.0585 -1.7254 1.0E-4,5-1',
  'N-formyl-N-ureido-formamide|C3H5N3O3|46708516|3d|14|13|O -1.4798 0.01 1.3189|O 1.1203 2.3079 -0.0638|O 0.9003 -2.3732 -0.093|N 0.9113 -0.0278 -0.1183|N -0.3396 0.0346 -0.7069,3-1|N -2.6333 0.1132 -0.6642|C -1.4753 0.049 0.0894,0-2,4-1,5-1|C 1.44 -1.2916 0.1113,2-2,3-1|C 1.5561 1.1779 0.1267,1-2,3-1|H -0.3701 0.0669 -1.7202,4-1|H 2.4562 -1.2353 0.5361,7-1|H 2.5623 1.0213 0.5502,8-1|H -2.6062 0.1444 -1.6778,5-1|H -3.5471 0.131 -0.224,5-1',
  'N-formyl-N-vinyl-formamide|C4H5NO2|20656311|3d|12|11|O 2.0479 0.9452 0.0413|O -2.5255 -0.1062 -0.0209|N -0.1911 0.2104 0.0422|C 0.1113 -1.1172 0.2448,2-1|C 0.8403 1.1452 -0.043,0-2,2-1|C -1.5246 0.6015 -0.0751,1-2,2-1|C 1.2416 -1.6788 -0.1893,3-2|H -0.6771 -1.7422 0.6517,3-1|H 0.4585 2.1669 -0.2063,4-1|H -1.6231 1.6884 -0.2343,5-1|H 1.3788 -2.7478 -0.05,6-1|H 2.0339 -1.1768 -0.7268,6-1',
  'N-formylacetamide|C3H5NO2|12412244|3d|11|10|O -1.2611 -1.2882 -6.0E-4|O 2.5879 0.208 -6.0E-4|N 0.2814 0.4655 0.0017|C -0.9959 -0.0891 0.0017,0-2,2-1|C -2.0686 0.9667 -0.0015,3-1|C 1.4564 -0.2629 -7.0E-4,1-2,2-1|H -1.947 1.6248 0.8635,4-1|H -2.0044 1.5556 -0.9208,4-1|H -3.0529 0.4931 0.0503,4-1|H 0.3692 1.4783 0.0027,2-1|H 1.2813 -1.3507 -0.0022,5-1',
  'N-formylacrylamide|C4H5NO2|20141332|3d|12|11|O 0.6688 1.4314 0|O -3.0428 -0.3598 1.0E-4|N -0.7231 -0.4392 -2.0E-4|C 0.5051 0.2157 -2.0E-4,0-2,2-1|C 1.6413 -0.7446 0,3-1|C -1.9512 0.197 1.0E-4,1-2,2-1|C 2.9019 -0.3005 1.0E-4,4-2|H -0.7413 -1.4558 -3.0E-4,2-1|H 1.4371 -1.8097 1.0E-4,4-1|H -1.8607 1.2951 3.0E-4,5-1|H 3.7256 -1.0069 2.0E-4,6-1|H 3.1496 0.7551 0,6-1',
  'N-formylcarbamic acid ethyl ester|C4H7NO3|227996|3d|15|14|O -1.1157 0.4321 7.0E-4|O -0.0285 -1.5917 -2.0E-4|O 3.4467 0.634 -6.0E-4|N 1.1353 0.4235 8.0E-4|C -2.3743 -0.2507 -6.0E-4,0-1|C -3.4903 0.7721 -5.0E-4,4-1|C -0.0060 -0.3651 8.0E-4,0-1,1-2,3-1|C 2.4328 -0.0542 -5.0E-4,2-2,3-1|H -2.4478 -0.8787 -0.8954,4-1|H -2.4489 -0.88 0.8933,4-1|H -4.4686 0.2835 -0.0014,5-1|H -3.4193 1.4199 0.8795,5-1|H -3.4182 1.4211 -0.8795,5-1|H 1.0073 1.4313 0.0013,3-1|H 2.479 -1.1551 -0.0012,7-1',
  'N-formylcarbamic acid methyl ester|C3H5NO3|12412245|3d|12|11|O -1.5199 0.7683 3.0E-4|O -0.734 -1.3906 0|O 3.0244 0.314 -5.0E-4|N 0.7067 0.4369 6.0E-4|C -0.536 -0.1798 8.0E-4,0-1,1-2,3-1|C -2.8633 0.2729 -9.0E-4,0-1|C 1.9222 -0.2218 -3.0E-4,2-2,3-1|H 0.7245 1.4528 9.0E-4,3-1|H -3.0485 -0.3213 0.899,5-1|H -3.047 -0.3204 -0.9016,5-1|H -3.5415 1.1304 -0.0011,5-1|H 1.8101 -1.318 -8.0E-4,6-1',
  'N-formylformamide|C2H3NO2|28961|3d|8|7|O -2.319 -0.2027 0|O 2.319 -0.2027 0|N 0 -0.2919 0|C -1.2247 0.3486 0,0-2,2-1|C 1.2247 0.3486 0,1-2,2-1|H 0 -1.3078 0,2-1|H -1.1277 1.4465 1.0E-4,3-1|H 1.1277 1.4466 -1.0E-4,4-1',
  'N-formyliminoformamide|C2H2N2O2|18751484|3d|8|7|O 2.7875 0.1423 2.0E-4|O -2.7874 -0.1424 1.0E-4|N 0.4968 0.3766 0|N -0.4968 -0.3766 2.0E-4,2-2|C 1.6624 -0.3512 -3.0E-4,0-2,2-1|C -1.6624 0.3512 -1.0E-4,1-2,3-1|H 1.5653 -1.453 -9.0E-4,4-1|H -1.5652 1.453 -6.0E-4,5-1',
  'N-formyliminopropionamide|C4H6N2O2|23377512|3d|14|13|O -1.0727 1.363 0.0047|O 3.5487 0.1091 -0.0053|N 0.2858 -0.5291 0.0032|N 1.2514 0.2601 4.0E-4,2-2|C -2.0976 -0.8171 0.0099|C -3.4378 -0.1037 -0.0164,4-1|C -0.9202 0.1429 0.0065,0-2,2-1,4-1|C 2.4424 -0.4251 -0.0029,1-2,3-1|H -2.0318 -1.4382 0.91,4-1|H -2.0141 -1.4675 -0.8678,4-1|H -3.534 0.5192 -0.9118,5-1|H -3.5551 0.5451 0.8578,5-1|H -4.2563 -0.8301 -0.0153,5-1|H 2.3853 -1.5297 -0.0035,7-1',
  'N-formylpropionamide|C4H7NO2|12550332|3d|14|13|O 0.6817 1.3922 -0.0049|O -3.0707 -0.3166 0.0065|N -0.7534 -0.4456 -0.0026|C 1.622 -0.8377 -0.0136|C 2.9931 -0.1873 0.0176,3-1|C 0.4946 0.1785 -0.0063,0-2,2-1,3-1|C -1.9673 0.2165 0.0032,1-2,2-1|H 1.5276 -1.4536 -0.9151,3-1|H 1.5069 -1.4919 0.8581,3-1|H 3.7773 -0.9505 0.0137,4-1|H 3.1412 0.46 -0.8531,4-1|H 3.1167 0.4261 0.9163,4-1|H -0.786 -1.4616 -0.0049,2-1|H -1.8529 1.3123 0.0051,6-1',
  'N-glyceryl-N-(methylamino)nitramide|C4H11N3O4|21223056|3d|22|21|O -2.603 0.3194 -1.3241|O -3.1329 -0.2575 1.3673|O 0.7476 2.0252 0.2842|O 2.6688 0.9773 0.5479|N 0.8754 -0.1765 -0.1557|N 1.7892 -1.1895 -0.6458,4-1|N 1.4725 1.0235 0.2372,2-1,3-2,4-1|C -1.5509 0.2853 -0.3555,0-1|C -0.2504 -0.0803 -1.0748,4-1,7-1|C -1.9332 -0.7042 0.7431,1-1,7-1|C 1.917 -2.2228 0.3761,5-1|H -1.5196 1.2942 0.0649,7-1|H -0.4262 -1.0427 -1.5795,8-1|H -0.0513 0.6251 -1.894,8-1|H -1.1596 -0.7756 1.5129,9-1|H -2.1251 -1.6988 0.3273,9-1|H 2.7032 -0.7802 -0.8371,5-1|H -2.6955 -0.5737 -1.6977,0-1|H 0.9524 -2.6997 0.582,10-1|H 2.3249 -1.8255 1.3119,10-1|H 2.5975 -3.0022 0.019,10-1|H -3.3542 -0.907 2.0564,1-1',
  'N-glyceryl-N-methyl-nitrous amide|C4H10N2O3|128823|3d|19|18|O -2.1377 -1.3037 0.6079|O -2.7623 1.2266 -0.2897|O 1.9753 1.6714 0.3002|N 1.3022 -0.2492 -0.2681|N 1.597 0.5756 0.7317,2-2,3-1|C -1.0885 -0.3697 0.3501,0-1|C 0.1837 -1.123 -0.0341,3-1,5-1|C -1.5625 0.5978 -0.7297,1-1,5-1|C 2.4928 -1.0257 -0.6683,3-1|H -0.9512 0.1744 1.2923,5-1|H 0.4039 -1.8591 0.7533,6-1|H -0.031 -1.7183 -0.9326,6-1|H -1.7943 0.0611 -1.6558,7-1|H -0.8243 1.377 -0.9388,7-1|H 3.323 -0.3649 -0.9474,8-1|H 2.2715 -1.6325 -1.5541,8-1|H 2.8369 -1.6952 0.1301,8-1|H -2.9316 -0.7946 0.8451,0-1|H -3.0454 1.8279 -0.9995,1-1',
  'N-glycerylformamide|C4H9NO3|15751887|3d|17|16|O 1.1499 1.3208 -0.6356|O 3.0434 -0.7059 -0.4166|O -2.5879 -1.1923 -0.3582|N -1.5377 0.7966 0.2848|C 0.7946 0.0578 -0.0718,0-1|C -0.3641 0.2432 0.9061,3-1,4-1|C 2.0347 -0.5487 0.5767,1-1,4-1|C -2.533 0.0285 -0.2855,2-2,3-1|H 0.4843 -0.5762 -0.9113,4-1|H -0.626 -0.7147 1.3688,5-1|H -0.0795 0.9435 1.6993,5-1|H 1.8135 -1.5282 1.0117,6-1|H 2.4327 0.1139 1.3522,6-1|H -1.635 1.8074 0.2602,3-1|H 0.3519 1.6884 -1.0524,0-1|H 3.8192 -1.0919 0.0246,1-1|H -3.3278 0.6711 -0.6989,7-1',
  'N-glycoloylcarbamic acid methyl ester|C4H7NO4|43558876|3d|16|15|O 2.2569 -0.8319 9.0E-4|O -3.5987 -0.233 0.0106|O -1.3928 1.3123 -0.0031|O 1.4319 1.3119 0.0010|N 0.0245 -0.543 -0.0020|C -1.2146 0.0974 -0.0035,2-2,4-1|C -2.3541 -0.8994 -0.0068,1-1,5-1|C 1.2557 0.098 0,0-1,3-2,4-1|C 3.5911 -0.3121 0.0029,0-1|H -2.2919 -1.5149 -0.9096,6-1|H -2.2793 -1.5371 0.8796,6-1|H 0.041 -1.5597 -0.0028,4-1|H 4.2848 -1.157 0.0033,8-1|H 3.7635 0.2844 0.9037,8-1|H 3.7658 0.2855 -0.8969,8-1|H -4.2908 -0.916 0.0056,1-1',
  'N-glycylcarbamic acid methyl ester|C4H8N2O3|20596871|3d|17|16|O 2.2601 -0.8298 -0.0022|O -1.3867 1.3087 0.0018|O 1.4314 1.3126 0.0022|N 0.0273 -0.545 -0.0027|N -3.62 -0.2124 -0.0081|C -2.3466 -0.917 0.011,4-1|C -1.2165 0.0923 -0.0012,1-2,3-1,5-1|C 1.2573 0.0984 -8.0E-4,0-1,2-2,3-1|C 3.5936 -0.3078 1.0E-4,0-1|H -2.27 -1.5384 0.9088,5-1|H -2.2635 -1.5563 -0.8736,5-1|H 0.0469 -1.5615 -0.0038,3-1|H -3.721 0.3353 0.8459,4-1|H -4.3805 -0.891 0.0014,4-1|H 4.2887 -1.1517 -0.0013,8-1|H 3.7653 0.2874 0.902,8-1|H 3.7669 0.2915 -0.8987,8-1',
  'N-guanidinoacetamide|C3H8N4O|4319709|3d|16|15|O -2.1096 1.2786 0.0024|N -0.4901 -0.3844 0.0061|N 0.5286 0.5033 -3.0E-4,1-1|N 2.8303 0.8359 -0.0076|N 2.1055 -1.3246 0.0052|C -1.785 0.0931 0.0071,0-2,1-1|C 1.7359 0.0025 -0.0011,2-2,3-1,4-1|C -2.8156 -1.0043 -0.0119,5-1|H -0.2734 -1.3739 0.0011,1-1|H -3.0509 -1.2573 -1.0491,7-1|H -2.4501 -1.8972 0.5033,7-1|H -3.722 -0.6606 0.4943,7-1|H 2.7206 1.8442 -0.0126,3-1|H 3.776 0.4697 -0.0088,3-1|H 1.4336 -2.0822 0.0121,4-1|H 3.0847 -1.5902 0.0041,4-1',
  'N-guanidinoacrylamide|C4H8N4O|19789673|3d|17|16|O 1.5654 -1.4672 2.0E-4|N 0.0598 0.2992 5.0E-4|N -1.0156 -0.5199 0,1-1|N -3.3341 -0.7009 -6.0E-4|N -2.4693 1.4076 2.0E-4|C -2.1875 0.0591 -1.0E-4,2-2,3-1,4-1|C 1.3201 -0.2651 5.0E-4,0-2,1-1|C 2.3864 0.771 -4.0E-4,6-1|C 3.6748 0.4161 -5.0E-4,7-2|H -0.0963 1.3003 5.0E-4,1-1|H 2.1071 1.819 -9.0E-4,7-1|H -3.2907 -1.7141 -0.0010,3-1|H -4.2537 -0.2735 -8.0E-4,3-1|H -1.7496 2.1199 1.0E-4,4-1|H -3.429 1.7365 -5.0E-4,4-1|H 4.4472 1.1782 -0.0011,8-1|H 3.9956 -0.6197 1.0E-4,8-1',
  'N-guanidinocarbamic acid ethyl ester|C4H10N4O2|20729554|3d|20|19|O -1.8597 0.4073 -5.0E-4|O -0.9729 -1.7124 -2.0E-4|N 0.3717 0.1737 -7.0E-4|N 1.5176 -0.5401 1.0E-4,2-1|N 3.9222 -0.329 9.0E-4|N 2.5928 1.5222 -4.0E-4|C -3.1784 -0.1508 6.0E-4,0-1|C -4.1903 0.9752 7.0E-4,6-1|C -0.8325 -0.4933 -8.0E-4,0-1,1-2,2-1|C 2.6294 0.1471 2.0E-4,3-2,4-1,5-1|H -3.3134 -0.7697 -0.8934,6-1|H -3.3124 -0.7688 0.8953,6-1|H -4.0558 1.614 0.8799,7-1|H -4.0569 1.6133 -0.8792,7-1|H -5.2113 0.5836 0.0015,7-1|H 0.387 1.1816 -5.0E-4,2-1|H 4.1127 -1.3252 0.0018,4-1|H 4.719 0.2982 0.0019,4-1|H 1.7608 2.0938 -0.0019,5-1|H 3.4637 2.044 -8.0E-4,5-1',
  'N-guanidinocarbamic acid methyl ester|C3H8N4O2|19841605|3d|17|16|O -2.2505 0.7797 -1.0E-4|O -1.6134 -1.4279 -3.0E-4|N -0.0608 0.2909 -5.0E-4|N 0.9954 -0.5499 0,2-1|N 3.4082 -0.6168 6.0E-4|N 2.3007 1.3751 -2.0E-4|C 2.1788 0.0048 1.0E-4,3-2,4-1,5-1|C -1.3337 -0.2331 -6.0E-4,0-1,1-2,2-1|C -3.6247 0.3771 0.0010,0-1|H 0.0705 1.2904 -1.0E-4,2-1|H -4.2428 1.2789 0.0012,8-1|H -3.8485 -0.2025 0.9016,8-1|H -3.8498 -0.2028 -0.8991,8-1|H 3.4829 -1.6282 0.0013,4-1|H 4.2719 -0.0853 0.0017,4-1|H 1.5401 2.0387 -0.0015,5-1|H 3.2258 1.7932 -6.0E-4,5-1',
  'N-guanidinoformamide|C2H6N4O|3800467|3d|13|12|O -2.6957 -0.6887 -1.0E-4|N 0.0733 -0.4103 0|N -0.7761 0.639 1.0E-4,1-1|N 2.4144 -0.9981 0|N 1.7643 1.1863 -2.0E-4|C 1.3488 -0.1251 1.0E-4,1-2,3-1,4-1|C -2.129 0.3969 1.0E-4,0-2,2-1|H -0.43 1.5861 0.0013,2-1|H 3.3727 -0.6663 8.0E-4,3-1|H 2.2682 -2.0018 3.0E-4,3-1|H 2.7582 1.3942 -3.0E-4,4-1|H 1.1657 1.999 -0.0014,4-1|H -2.6931 1.3441 7.0E-4,6-1',
  'N-hydrazinonitrous amide|H4N4O|21711039|3d|9|8|O -2.1094 0.3079 -0.1763|N 1.0809 -0.4844 -0.1265|N -0.0669 0.2837 0.2031,1-1|N 2.2551 0.3127 -0.0311,1-1|N -1.1597 -0.4199 0.1307,0-2,2-1|H 1.1712 -1.2662 0.5232,1-1|H -0.1413 1.0996 -0.4016,2-1|H 2.1728 1.102 -0.6701,3-1|H 2.3101 0.7114 0.9052,3-1',
  'N-hydrazonoformamidine|CH4N4|22094564|3d|9|8|N 2.1858 -0.2637 -3.0E-4|N 1.0531 0.45 2.0E-4,0-1|N 0.0772 -0.3231 3.0E-4,1-2|N -2.2217 -0.2459 -1.0E-4|C -1.0944 0.3827 -2.0E-4,2-1,3-2|H 2.1241 -1.2743 4.0E-4,0-1|H 3.0699 0.2297 0,0-1|H -1.0838 1.4874 -7.0E-4,4-1|H -2.9904 0.4337 -5.0E-4,3-1',
  'N-hydroperoxyhydroxylamine|H3NO3|18730439|3d|7|6|O -0.514 -0.483 -0.127|O 1.7876 -0.1646 0.1173|O -1.8045 0.1276 0.12,0-1|N 0.531 0.52 -0.1103,0-1,1-1|H 0.6151 0.729 -1.1041,3-1|H 2.147 0.3939 0.8271,1-1|H -2.0064 0.3076 -0.8136,2-1',
  'N-hydroxy-1,3-diketo-propan-2-imine oxide|C3H3NO4|6093616|3d|11|10|O 2.0502 1.0974 -0.1819|O 1.8845 -1.1779 0.178|O -1.7671 1.549 0.3155|O -1.8941 -1.4164 -0.3221|N 1.2658 -0.0775 0.0072,0-1,1-1|C -0.0472 -0.0123 0.0027,4-2|C -0.6886 1.3224 -0.2049,2-2,5-1|C -0.8036 -1.2847 0.2055,3-2,5-1|H -0.1465 2.0305 -0.8501,6-1|H -0.3335 -2.0374 0.8571,7-1|H 2.9523 0.7392 -0.1296,0-1',
  'N-hydroxy-1-nitro-methanimine oxide|CH2N2O4|13107113|3d|9|8|O 2.4051 0.7987 -5.0E-4|O 1.3 -1.2307 0.0016|O -2.2345 0.8685 0.0011|O -1.3923 -1.1725 -0.0015|N 1.1951 0.0377 -2.0E-4,0-1,1-1|N -1.3021 0.0585 2.0E-4,2-1,3-2|C 0.0286 0.64 -6.0E-4,4-2,5-1|H 0.0353 1.7424 -0.0014,6-1|H 2.1002 1.7211 -0.0021,0-1',
  'N-hydroxy-1-nitro-propan-1-imine oxide|C3H6N2O4|12255513|3d|15|14|O -2.3969 -0.2584 0.1385|O -0.9036 -1.9281 -0.4132|O 2.1496 0.6518 -0.2635|O 1.6884 -1.4503 0.2246|N -1.0611 -0.7207 -0.0404,0-1,1-1|N 1.3818 -0.2685 0.0361,2-1,3-2|C -0.3164 1.4799 0.6538|C -0.0317 0.0689 0.1851,4-2,5-1,6-1|C -0.5102 2.4253 -0.5209,6-1|H 0.5091 1.8369 1.2807,6-1|H -1.2044 1.4951 1.2947,6-1|H -1.3489 2.1066 -1.1486,8-1|H 0.3798 2.4673 -1.1561,8-1|H -0.7192 3.4378 -0.1618,8-1|H -2.9096 -1.0503 -0.0955,0-1',
  'N-hydroxy-2-keto-2-(methylamino)ethanimine oxide|C3H6N2O3|10909549|3d|14|13|O -1.1057 -1.5014 -0.4124|O 2.8554 0.2255 0.5099|O 1.3653 0.5019 -1.2426|N -1.5427 0.663 0.3849|N 1.5493 0.1268 -0.0409,1-1,2-1|C -0.7954 -0.4683 0.1577,0-2,3-1|C -2.9118 0.8007 -0.0544,3-1|C 0.5856 -0.3481 0.6979,4-2,5-1|H -1.1243 1.4466 0.8778,3-1|H 0.7697 -0.6626 1.7336,7-1|H -3.5324 1.0064 0.821,6-1|H -3.2613 -0.1065 -0.5533,6-1|H -2.9656 1.6474 -0.7431,6-1|H 3.3547 0.5971 -0.2368,1-1',
  'N-hydroxy-2-keto-N\'-methyl-propionamidine|C4H8N2O2|45085088|3d|16|15|O -1.4588 0.7676 1.2001|O 2.7417 0.2253 -0.069|N 1.4929 0.7974 0.0377,1-1|N 0.3606 -1.3303 -0.0436|C 0.4058 -0.0421 0.0256,2-1,3-2|C -0.9662 0.5823 0.0982,0-2,4-1|C -1.6085 0.931 -1.2095,5-1|C -0.9675 -1.9312 -0.0395,3-1|H -2.6723 0.6829 -1.168,6-1|H -1.1545 0.3726 -2.0323,6-1|H -1.4832 2.0006 -1.3951,6-1|H 1.4403 1.8094 0.0713,2-1|H -1.5478 -1.7062 -0.939,7-1|H -1.536 -1.7283 0.8741,7-1|H -0.8312 -3.0195 -0.0527,7-1|H 3.1896 0.5791 0.7181,1-1',
  'N-hydroxy-2-keto-N-methyl-acetamide|C3H5NO3|23034875|3d|12|11|O 1.1385 -1.5658 0.0755|O -0.4406 1.6571 0.0877|O -2.3071 -0.4415 -0.4361|N 0.9832 -0.1768 0.0022,0-1|C 2.2313 0.5152 -0.2323,3-1|C -0.216 0.4559 0.1375,1-2,3-1|C -1.3894 -0.4441 0.3654,2-2,5-1|H 2.9185 0.2888 0.5878,4-1|H 2.0768 1.5957 -0.2905,4-1|H 2.6602 0.1563 -1.1721,4-1|H -1.3429 -1.0608 1.2766,6-1|H 1.3874 -1.6678 1.01,0-1',
  'N-hydroxy-2-keto-propionimidoyl chloride|C3H4ClNO2|6399062|3d|11|10|Cl 0.8573 1.6749 0.1312|O -1.698 -0.0438 -1.1992|O 2.4605 -0.4413 0.0386|N 1.1479 -0.9103 -0.0594,2-1|C -1.1751 -0.0847 -0.0964,1-2|C -1.8999 -0.2632 1.202,4-1|C 0.3073 0.0685 -0.0168,0-1,3-2,4-1|H -1.7795 0.6295 1.8203,5-1|H -2.9647 -0.4162 1.0054,5-1|H -1.5113 -1.1409 1.7245,5-1|H 2.9676 -1.2694 -0.0065,2-1',
  'N-hydroxy-N\'-(nitrosomethyleneamino)formamidine|C2H4N4O2|6850203|3d|12|11|O -3.3384 0.9692 0.0469|O 3.7512 0.528 -0.0179|N -3.0061 -0.3646 -0.0359,0-1|N -0.6659 0.1503 -0.0468|N 0.5323 -0.5517 0.0289,3-1|N 2.865 -0.3307 0.0428,1-2|C -1.6729 -0.6593 0.0080,2-1,3-2|C 1.5348 0.2588 -0.0261,4-2,5-1|H -1.5205 -1.7507 0.0913,6-1|H -3.7476 -1.0443 0.0921,2-1|H 1.4112 1.3532 -0.1205,7-1|H -4.131 1.0121 -0.5143,0-1',
  'N-hydroxy-N\'-[(Z)-1-nitrosoethylideneamino]acetamidine|C4H8N4O2|10261205|3d|18|17|O 3.5924 -0.8365 0.0665|O -3.3442 1.061 0.0244|N 2.2185 -0.8382 -0.0371,0-1|N 0.2997 0.5376 -0.0080|N -0.4063 -0.6577 -0.015,3-1|N -2.1192 0.9071 0.0141,1-2|C 1.5974 0.3896 -0.0204,2-1,3-2|C 2.5388 1.5834 -0.0153,6-1|C -1.6946 -0.4999 -0.0026,4-2,5-1|C -2.6824 -1.6467 -0.0067,8-1|H 3.1379 1.5833 0.8997,7-1|H 3.1942 1.5501 -0.8903,7-1|H 1.9574 2.5095 -0.0505,7-1|H -3.3159 -1.58 -0.8953,9-1|H -2.1477 -2.6002 -0.0172,9-1|H -3.3069 -1.5946 0.8892,9-1|H 1.7364 -1.7287 0.0027,2-1|H 3.8432 -1.4875 -0.6105,0-1',
  'N-hydroxy-N\'-methyl-acetamidine|C3H8N2O|434994|3d|14|13|O -2.1761 0.668 5.0E-4|N -1.3832 -0.4585 -4.0E-4,0-1|N 0.6325 0.8386 -3.0E-4|C -0.0159 -0.2824 -2.0E-4,1-1,2-2|C 0.8549 -1.5272 3.0E-4,3-1|C 2.0877 0.7617 2.0E-4,2-1|H 1.4677 -1.5883 0.9032,4-1|H 0.212 -2.4149 1.0E-4,4-1|H 1.4685 -1.5885 -0.9021,4-1|H -1.85 -1.3586 0.0016,1-1|H 2.4911 0.2969 -0.9049,5-1|H 2.4905 0.2972 0.9056,5-1|H 2.4736 1.7878 2.0E-4,5-1|H -2.6304 0.5911 -0.8557,0-1',
  'N-hydroxy-N-(2-hydroxy-1-methyl-ethyl)nitrous amide|C3H8N2O3|137378|3d|16|15|O -2.1326 -0.5939 0.9995|O 0.6905 -1.4696 -0.5511|O 2.581 -0.0291 0.548|N 0.5403 -0.1699 0.0852,1-1|N 1.6461 0.522 -0.0451,2-2,3-1|C -0.6188 0.4133 -0.5882,3-1|C -1.83 -0.4981 -0.387,0-1,5-1|C -0.8765 1.8253 -0.0614,5-1|H -0.4365 0.4874 -1.6705,5-1|H -2.7076 -0.0714 -0.8846,6-1|H -1.6962 -1.5064 -0.7917,6-1|H -0.0766 2.5208 -0.3384,7-1|H -0.9792 1.8437 1.0298,7-1|H -1.8047 2.2254 -0.4852,7-1|H -1.3504 -0.9658 1.4417,0-1|H 0.6209 -2.0437 0.231,1-1',
  'N-hydroxy-N-(2-ketoethyl)formamide|C3H5NO3|17872713|3d|12|11|O -0.8456 1.8842 0.18|O 2.7163 -0.4407 0.0989|O -1.6115 -1.609 -0.0069|N -0.7043 0.5193 -0.0958,0-1|C 0.5514 0.179 -0.7265,3-1|C 1.5541 -0.1308 0.3482,1-2,4-1|C -1.6603 -0.4021 0.2021,2-2,3-1|H 0.8994 1.0183 -1.3345,4-1|H 0.4231 -0.7181 -1.3392,4-1|H 1.2049 -0.0807 1.3939,5-1|H -2.5395 0.0614 0.6791,6-1|H -0.4131 1.9361 1.0493,0-1',
  'N-hydroxy-N-(hydroxycarbamoyl)acetamide|C3H6N2O4|352973|3d|15|14|O 0.337 -1.83 -0.0070|O 1.7011 1.4878 -0.0022|O -0.9363 1.4668 -8.0E-4|O -3.1837 0.0137 0.0077|N 0.3964 -0.4271 -0.0048,0-1|N -1.9267 -0.6058 0.0010,3-1|C 1.6041 0.2594 -0.0042,1-2,4-1|C -0.8357 0.2375 -0.0030,2-2,4-1,5-1|C 2.8437 -0.6023 0.0134,6-1|H 3.7345 0.0315 -0.0152,8-1|H 2.8522 -1.26 -0.8601,8-1|H 2.865 -1.2017 0.9275,8-1|H -1.8991 -1.6024 0.1804,5-1|H 0.3589 -2.0075 0.9488,0-1|H -3.3845 0.0051 -0.9436,3-1',
  'N-hydroxy-N-(isopropylamino)nitrous amide|C3H9N3O2|11400828|3d|17|16|O -1.167 1.2515 -0.8797|O -2.7681 -0.5537 0.0674|N 0.4216 0.3462 0.636|N -0.7721 0.0818 -0.1063,0-1,2-1|N -1.7272 -0.3203 0.6935,1-2,3-1|C 1.5725 0.1003 -0.2318,2-1|C 1.5846 -1.3537 -0.6952,5-1|C 2.8557 0.4479 0.5161,5-1|H 1.5243 0.7503 -1.1158,5-1|H 2.4969 -1.5633 -1.2653,6-1|H 1.5634 -2.0468 0.1539,6-1|H 0.7415 -1.5916 -1.3524,6-1|H 2.8586 1.4987 0.8267,7-1|H 3.7314 0.2897 -0.1227,7-1|H 2.9784 -0.1704 1.4125,7-1|H 0.4192 1.318 0.9455,2-1|H -1.0735 0.8886 -1.7769,0-1',
  'N-hydroxy-N-(methylamino)nitrous amide|CH5N3O2|23394367|3d|11|10|O -0.4576 -1.5321 0.0357|O -2.0178 0.5236 0.2721|N 1.2109 0.0538 -0.552|N -0.0291 -0.1433 0.1356,0-1,2-1|N -0.9399 0.6827 -0.3136,1-2,3-1|C 2.2334 0.4153 0.4222,2-1|H 1.4763 -0.8187 -1.0083,2-1|H 1.9891 1.3556 0.9288,5-1|H 3.1892 0.559 -0.0915,5-1|H 2.3718 -0.3695 1.1742,5-1|H -0.4143 -1.7803 0.9748,0-1',
  'N-hydroxy-N-(methylcarbamoyl)acetamide|C4H8N2O3|60167|3d|17|16|O -0.3092 1.8202 -0.0122|O 0.8916 -1.5053 -0.0070|O -1.7487 -1.4646 0.0014|N -0.4002 0.4194 -0.0080,0-1|N 1.9339 0.5536 0.0013|C 0.8161 -0.2746 -0.01,1-2,3-1,4-1|C -1.6234 -0.2389 -0.0023,2-2,3-1|C -2.8426 0.6511 0.0191,6-1|C 3.2824 0.0391 0.0177,4-1|H 1.7963 1.5584 -0.0448,4-1|H -2.8391 1.3085 -0.8546,7-1|H -3.7479 0.0381 -0.0060,7-1|H -2.8468 1.2514 0.933,7-1|H 3.5538 -0.2558 -0.9991,8-1|H 3.3457 -0.8289 0.6791,8-1|H 3.9526 0.8275 0.3676,8-1|H -0.3259 1.9996 0.9435,0-1',
  'N-hydroxy-N-[2-hydroxyethyl(methyl)amino]nitrous amide|C3H9N3O3|45484366|3d|18|17|O 3.3168 -0.8744 -0.2809|O -1.3769 0.2872 -1.4224|O -2.5462 -1.3726 0.1497|N 0.0919 0.7465 0.4656|N -0.8393 -0.1734 -0.1496,1-1,3-1|N -1.7573 -0.5872 0.6887,2-2,4-1|C 1.406 0.5582 -0.1477,3-1|C 2.0531 -0.7235 0.3523,0-1,6-1|C -0.3481 2.1392 0.3443,3-1|H 1.3665 0.572 -1.2456,6-1|H 2.0746 1.3856 0.1279,6-1|H 1.4526 -1.6063 0.1105,7-1|H 2.21 -0.689 1.4358,7-1|H -1.349 2.2776 0.7692,8-1|H -0.3595 2.4936 -0.6931,8-1|H 0.3214 2.7936 0.9143,8-1|H 3.711 -1.6952 0.0605,0-1|H -0.9708 -0.3685 -2.0145,1-1',
  'N-hydroxy-N-[[hydroxy(nitroso)amino]methyl]nitrous amide|CH4N4O4|425226|3d|13|12|O 1.2258 0.8904 -1.1174|O -1.1933 0.8754 1.113|O 3.3064 0.0775 0.2749|O -3.3183 0.0875 -0.2259|N 1.216 0.0618 0.0824,0-1|N -1.2229 0.0656 -0.0993,1-1|N 2.312 -0.6516 0.1797,2-2,4-1|N -2.3229 -0.6444 -0.1733,3-2,5-1|C -0.0028 -0.7621 -0.0341,4-1,5-1|H 0.0584 -1.3912 -0.9351,8-1|H -0.0643 -1.4388 0.8321,8-1|H 1.2042 1.771 -0.7052,0-1|H -1.1826 1.7622 0.7139,1-1',
  'N-hydroxy-N-[methyl-[2-(methylamino)ethyl]amino]nitrous amide|C4H12N4O2|10419336|3d|22|21|O 1.6489 0.0702 -1.4595|O 2.4039 1.9077 0.1675|N 0.59 -0.9487 0.4831|N -2.9678 -0.0858 -0.2462|N 1.1267 0.255 -0.1124,0-1,2-1|N 1.9528 0.881 0.6891,1-2,4-1|C -0.7733 -1.1435 -0.0090,2-1|C -1.6128 0.1016 0.2606,3-1,6-1|C 1.4216 -2.1215 0.1999,2-1|C -3.79 1.0841 0.0269,3-1|H -1.2248 -2.0021 0.5048,6-1|H -0.778 -1.3697 -1.0846,6-1|H -1.1937 0.9842 -0.2356,7-1|H -1.6385 0.3008 1.3399,7-1|H -3.3883 -0.9037 0.1943,3-1|H 1.4547 -2.3777 -0.8655,8-1|H 1.0329 -2.9924 0.7401,8-1|H 2.4489 -1.9726 0.5521,8-1|H -3.877 1.2732 1.1018,9-1|H -4.7977 0.9207 -0.3676,9-1|H -3.3873 1.9768 -0.4629,9-1|H 1.0002 0.5975 -1.9561,0-1',
  'N-hydroxy-N-isopropyl-formamide|C4H9NO2|13028028|3d|16|15|O -0.2265 -1.7651 -0.0066|O 2.1592 0.9076 0.0029|N 0.2933 -0.4643 -0.0019,0-1|C -0.715 0.5677 0.0022,2-1|C -1.5691 0.4686 1.2595,3-1|C -1.5715 0.4834 -1.2551,3-1|C 1.6296 -0.1978 -0.0011,1-2,2-1|H -0.2196 1.546 0.0075,3-1|H -2.2879 1.2937 1.3045,4-1|H -2.1352 -0.4686 1.2975,4-1|H -0.9455 0.5159 2.1591,4-1|H -0.9496 0.5501 -2.1545,5-1|H -2.2969 1.3034 -1.2854,5-1|H -2.1288 -0.4585 -1.3073,5-1|H 2.2301 -1.1223 -0.0048,6-1|H -0.1944 -1.9729 0.9428,0-1',
  'N-hydroxy-N-isopropyl-nitrous amide|C3H8N2O2|353196|3d|15|14|O 0.549 -1.5441 -0.2083|O 2.3517 0.2991 0.2512|N 0.3087 -0.1739 0.2173,0-1|N 1.258 0.6082 -0.2364,1-2,2-1|C -1.0218 0.1241 -0.3108,2-1|C -1.4173 1.5581 0.0303,4-1|C -2.0282 -0.8717 0.2568,4-1|H -1.0337 0.0248 -1.4063,4-1|H -2.4418 1.7609 -0.3026,5-1|H -1.3825 1.739 1.111,5-1|H -0.7736 2.2957 -0.4611,5-1|H -1.8466 -1.8952 -0.088,6-1|H -3.0444 -0.6095 -0.0595,6-1|H -2.0171 -0.8736 1.353,6-1|H 0.6931 -1.9617 0.6583,0-1',
  'N-hydroxy-N-methoxy-acetamide|C3H7NO3|22728516|3d|14|13|O -1.4501 0.1639 0.5492|O -0.1155 -1.808 0.0475|O 0.8895 1.5915 0.163|N -0.2175 -0.4209 0.2063,0-1,1-1|C 0.883 0.3671 0.0276,2-2,3-1|C 2.1488 -0.3673 -0.3376,4-1|C -2.1383 0.4738 -0.656,0-1|H 2.0083 -0.9152 -1.2735,5-1|H 2.4232 -1.0611 0.4619,5-1|H 2.9633 0.3501 -0.4734,5-1|H -3.1116 0.8977 -0.3936,6-1|H -2.3046 -0.4306 -1.2503,6-1|H -1.5863 1.2154 -1.2421,6-1|H -0.9072 -2.0925 0.5343,1-1',
  'N-hydroxy-N-methyl-acetamide|C3H7NO2|25713|3d|13|12|O 1.2339 -1.3179 0.0019|O -1.235 1.2733 0.0012|N 0.644 -0.0483 7.0E-4,0-1|C -0.7074 0.1602 0.0025,1-2,2-1|C 1.6209 1.0192 -0.0029,2-1|C -1.5564 -1.0866 -0.0033,3-1|H 2.2522 0.9188 0.8845,4-1|H 1.1389 2.0 0.0026,4-1|H 2.2412 0.9241 -0.8987,4-1|H -2.6151 -0.8128 0.0117,5-1|H -1.3367 -1.6908 0.8812,5-1|H -1.3552 -1.6687 -0.9069,5-1|H 1.3804 -1.4464 -0.9508,0-1',
  'N-hydroxy-N-methyl-acetamidine|C3H8N2O|371732|3d|14|13|O 1.3341 -1.2024 0.1169|N 0.6779 0.0026 -0.078,0-1|N -1.387 -1.1601 -0.0664|C -0.7003 -0.056 -0.0192,1-1,2-2|C 1.5327 1.1622 -0.047,1-1|C -1.4573 1.2537 0.0937,3-1|H 1.5888 1.5667 0.9681,4-1|H 1.1588 1.9431 -0.7162,4-1|H 2.5477 0.9102 -0.3721,4-1|H -2.5197 1.0859 0.2895,5-1|H -1.0458 1.8509 0.9123,5-1|H -1.3566 1.8087 -0.8434,5-1|H 1.507 -1.485 -0.7975,0-1|H -2.3929 -0.9716 -0.0146,2-1',
  'N-hydroxy-N-methyl-acrylamide|C4H7NO2|15528723|3d|14|13|O 1.3457 1.5182 -0.0029|O -0.479 -1.5599 -0.0035|N 1.0463 0.1508 -7.0E-4,0-1|C 2.2426 -0.6649 0.0069,2-1|C -0.2262 -0.3551 -0.0053,1-2,2-1|C -1.3259 0.6528 8.0E-4,4-1|C -2.6035 0.258 0.0048,5-2|H 2.8366 -0.4239 -0.8793,3-1|H 1.9969 -1.7296 0.0014,3-1|H 2.8223 -0.4304 0.9043,3-1|H -1.0902 1.7103 0.0013,5-1|H 1.4636 1.6761 0.9493,0-1|H -3.3983 0.9967 0.0089,6-1|H -2.895 -0.7863 0.0042,6-1',
  'N-hydroxy-N-methyl-carbamic acid ethyl ester|C4H9NO3|335790|3d|17|16|O -0.8447 -0.3063 0.0022|O 1.4371 -1.6756 0.0023|O 0.2594 1.703 0.0020|N 1.428 -0.2749 2.0E-4,1-1|C -2.0936 0.3946 -0.0017,0-1|C -3.2241 -0.6123 -0.0030,4-1|C 0.2813 0.4745 0.0038,0-1,2-2,3-1|C 2.7567 0.297 -0.0060,3-1|H -2.1607 1.0253 0.8916,4-1|H -2.1565 1.0227 -0.8972,4-1|H -4.1954 -0.1097 -0.0060,5-1|H -3.1596 -1.2629 -0.8814,5-1|H -3.1639 -1.2603 0.8776,5-1|H 2.7205 1.3892 -0.0019,7-1|H 3.2818 -0.0461 -0.9019,7-1|H 3.2922 -0.053 0.881,7-1|H 1.4969 -1.8531 -0.9519,1-1',
  'N-hydroxy-N-methyl-carbamic acid methyl ester|C3H7NO3|21720042|3d|14|13|O -1.1821 -0.6794 5.0E-4|O 1.3507 -1.4959 0.0016|O -0.5622 1.5279 0.0025|N 1.0244 -0.1337 4.0E-4,1-1|C 2.1888 0.7246 -0.0045,3-1|C -0.2623 0.3363 0.0035,0-1,2-2,3-1|C -2.5573 -0.2799 -0.0040,0-1|H 2.7839 0.5131 0.8885,4-1|H 1.906 1.7801 -0.011,4-1|H 2.784 0.5015 -0.8944,4-1|H -3.1731 -1.1831 -0.0060,6-1|H -2.7801 0.2992 -0.9052,6-1|H -2.786 0.2993 0.8957,6-1|H 1.4574 -1.6509 0.9556,1-1',
  'N-hydroxy-N-methyl-formamide|C2H5NO2|19382248|3d|10|9|O -1.5894 0.8242 0|O 1.8835 -0.0492 0|N -0.43 0.04 0,0-1|C -0.6885 -1.3825 0,2-1|C 0.8243 0.5676 0,1-2,2-1|H -1.2658 -1.6339 0.8942,3-1|H 0.2421 -1.9557 -0.0058,3-1|H -1.2757 -1.6311 -0.8885,3-1|H 0.8036 1.6698 1.0E-4,4-1|H -1.7867 0.8487 0.9519,0-1',
  'N-hydroxy-N-methyl-formamidine|C2H6N2O|13702957|3d|11|10|O 1.47 -0.9311 -0.0784|N 0.4493 -0.0137 0.1028,0-1|N -1.9382 0.1025 -0.0736|C 0.8367 1.3674 -0.0202,1-1|C -0.8179 -0.5251 0.0694,1-1,2-2|H 0.8435 1.6684 -1.0722,3-1|H 1.8376 1.5296 0.393,3-1|H 0.1428 2.0169 0.5227,3-1|H -0.8332 -1.6253 0.1558,4-1|H 1.5371 -0.9725 -1.048,0-1|H -2.7101 -0.5735 -0.0694,2-1',
  'N-hydroxy-N-methyl-methanamine oxide|C2H7NO2|23206732|3d|12|11|O 0.0513 -1.0238 0.9779|O 0.0195 -0.6197 -1.2378|N -0.0011 -0.0086 -0.0243,0-1,1-1|C -1.2622 0.7763 0.1487,2-1|C 1.1925 0.8758 0.1355,2-1|H -2.0934 0.0726 0.0538,3-1|H -1.2451 1.2346 1.1404,3-1|H -1.2938 1.5289 -0.6432,3-1|H 2.078 0.2436 0.0295,4-1|H 1.1533 1.6296 -0.6551,4-1|H 1.1499 1.3308 1.1281,4-1|H 0.0269 -0.5011 1.7977,0-1',
  'N-hydroxy-N-methyl-nitrous amide|CH4N2O2|21328943|3d|9|8|O -0.7889 -1.291 -0.0822|O 1.7888 0.0305 0.2037|N -0.3064 0.0322 0.2799,0-1|N 0.7619 0.3268 -0.4184,1-2,2-1|C -1.4555 0.9015 0.017,2-1|H -1.7764 0.8637 -1.0314,4-1|H -1.2206 1.9427 0.2682,4-1|H -2.3034 0.607 0.6459,4-1|H -0.6762 -1.7449 0.7706,0-1',
  'N-hydroxy-N-methyl-propionamide|C4H9NO2|14795102|3d|16|15|O 1.4109 1.4942 0.0015|O -0.5108 -1.5223 0.0062|N 1.0714 0.1361 2.0E-4,0-1|C -1.2891 0.7566 0.0064|C -0.2187 -0.3256 0.0074,1-2,2-1,3-1|C -2.6973 0.1873 -0.012,3-1|C 2.2335 -0.7263 -0.0097,2-1|H -1.1574 1.376 0.9007,3-1|H -1.1425 1.391 -0.8748,3-1|H -3.4348 0.9958 -0.0134,5-1|H -2.8615 -0.427 -0.9035,5-1|H -2.8793 -0.4401 0.8667,5-1|H 1.9475 -1.781 -0.0039,6-1|H 2.8384 -0.5084 0.8752,6-1|H 2.8203 -0.514 -0.9079,6-1|H 1.528 1.6488 -0.9515,0-1',
  'N-hydroxy-N-methylol-acetamide|C3H7NO3|22293059|3d|14|13|O 0.4728 -1.6383 -0.1513|O 2.3484 0.32 0.562|O -1.267 1.4873 -0.0274|N 0.2126 -0.2627 -0.1927,0-1|C 1.3958 0.5252 -0.4692,1-1,3-1|C -1.0281 0.2794 0.0069,2-2,3-1|C -2.1345 -0.7109 0.2717,5-1|H 1.1544 1.59 -0.5273,4-1|H 1.8197 0.1899 -1.4207,4-1|H -1.9103 -1.2866 1.174,6-1|H -3.0789 -0.1793 0.4188,6-1|H -2.2396 -1.3876 -0.5808,6-1|H 0.7992 -1.7288 0.7602,0-1|H 3.134 0.8452 0.3329,1-1',
  'N-hydroxy-N-propyl-formamide|C4H9NO2|18704550|3d|16|15|O 0.2024 -1.8391 0.4399|O 1.9331 1.2551 -0.0985|N 0.4967 -0.5632 -0.0651,0-1|C -1.8639 0.0557 -0.38|C -0.4754 -0.0622 -0.9969,2-1,3-1|C -1.9029 1.0127 0.8029,3-1|C 1.6101 0.141 0.2977,1-2,2-1|H -2.5612 0.412 -1.1475,3-1|H -2.2265 -0.9271 -0.057,3-1|H -0.5101 -0.7607 -1.8408,4-1|H -0.1579 0.9097 -1.3903,4-1|H -1.2921 0.6502 1.6353,5-1|H -1.5415 2.0054 0.516,5-1|H -2.9303 1.1189 1.1659,5-1|H 2.2271 -0.4157 1.0219,6-1|H -0.2271 -1.6027 1.2796,0-1',
  'N-hydroxy-N-propyl-nitrous amide|C3H8N2O2|428906|3d|15|14|O 0.6166 -1.3493 -0.2611|O 2.7148 0.1431 0.1992|N 0.6208 0.0173 0.2405,0-1|N 1.6707 0.6564 -0.2202,1-2,2-1|C -1.8086 -0.2765 0.3568|C -0.6588 0.5562 -0.2046,2-1,4-1|C -3.1556 0.2528 -0.1107,4-1|H -1.7418 -1.3249 0.0443,4-1|H -1.7802 -0.2641 1.4533,4-1|H -0.768 1.5919 0.1441,5-1|H -0.7208 0.5765 -1.3019,5-1|H -3.3032 1.2887 0.211,6-1|H -3.2344 0.2166 -1.202,6-1|H -3.9667 -0.351 0.3085,6-1|H 0.7257 -1.8311 0.577,0-1',
  'N-hydroxy-N-sec-butyl-nitrous amide|C4H10N2O2|353198|3d|18|17|O 0.7208 1.4703 0.5607|O 2.5876 0.0571 -0.582|N 0.5504 0.1698 -0.0786,0-1|N 1.6727 -0.5145 0.0222,1-2,2-1|C -0.5854 -0.4148 0.5953,2-1|C -1.8385 0.4558 0.4369,4-1|C -0.832 -1.8219 0.0611,4-1|C -2.2757 0.5981 -1.0154,5-1|H -0.3889 -0.5008 1.6747,4-1|H -1.6895 1.4521 0.8696,5-1|H -2.6633 0.0066 1.0049,5-1|H -1.7769 -2.2221 0.4465,6-1|H -0.8797 -1.8552 -1.0334,6-1|H -0.047 -2.5188 0.3771,6-1|H -2.5784 -0.3598 -1.448,7-1|H -3.1437 1.264 -1.0724,7-1|H -1.4894 1.0322 -1.64,7-1|H 0.6235 2.047 -0.2166,0-1',
  'N-hydroxyacetimidic acid ethyl ester|C4H9NO2|99894|3d|16|15|O 0.7595 0.5506 0.0036|O -2.4665 -0.8614 -0.0028|N -1.0707 -0.9029 2.0E-4,1-1|C 1.6468 -0.5762 0.0057,0-1|C 3.0763 -0.0781 -0.0065,3-1|C -0.5786 0.2951 9.0E-4,0-1,2-2|C -1.3668 1.5728 -0.0011,5-1|H 1.4729 -1.1756 0.9062,3-1|H 1.4629 -1.1883 -0.8842,3-1|H 3.7818 -0.9136 -0.0050,4-1|H 3.2616 0.5397 -0.8914,4-1|H 3.2723 0.552 0.8674,4-1|H -1.9923 1.6168 -0.8968,6-1|H -1.9957 1.6173 0.8923,6-1|H -0.702 2.4415 -1.0E-4,6-1|H -2.6902 -1.8074 -0.0029,1-1',
  'N-hydroxybutan-1-amine oxide|C4H11NO2|23455912|3d|18|17|O 2.7295 -0.7305 -0.0012|O 1.7565 1.2827 0.2509|N 1.5977 0.0671 -0.3223,0-1,1-1|C -0.8838 0.1703 -0.2289|C 0.3663 -0.6085 0.1513,2-1,3-1|C -2.1687 -0.4948 0.2685,3-1|C -3.3976 0.3137 -0.1184,5-1|H -0.9242 0.2801 -1.3199,3-1|H -0.8278 1.187 0.1792,3-1|H 0.4701 -0.7119 1.2369,4-1|H 0.3756 -1.5982 -0.317,4-1|H -2.134 -0.5996 1.3591,5-1|H -2.2512 -1.5032 -0.153,5-1|H 1.5307 0.1314 -1.3569,2-1|H -3.4763 0.4115 -1.2058,6-1|H -3.3593 1.318 0.3155,6-1|H -4.3048 -0.1789 0.245,6-1|H 3.4356 -0.1489 -0.3303,0-1',
  'N-hydroxycarbamic acid 2-chloroethyl ester|C3H6ClNO3|146005|3d|14|13|Cl -3.0769 -1.1054 0.5463|O -0.2958 -0.1483 -0.2896|O 1.317 1.3115 0.4489|O 3.1892 -0.6044 0.038|N 1.834 -0.8308 -0.2335,3-1|C -1.2948 0.8548 -0.0721,1-1|C -2.659 0.3099 -0.4526,0-1,5-1|C 0.9862 0.2127 0.0146,1-1,2-2,4-1|H -1.0676 1.7272 -0.6954,5-1|H -1.2855 1.158 0.9817,5-1|H -3.4374 1.065 -0.3132,6-1|H -2.6665 -0.0263 -1.4935,6-1|H 1.5624 -1.7582 -0.5383,4-1|H 3.4434 -1.4732 0.3925,3-1',
  'N-hydroxycarbamic acid 2-hydroxyethyl ester|C3H7NO4|20452175|3d|15|14|O -0.1355 -0.5176 -0.0044|O -3.705 0.2122 0.0129|O 1.1653 1.3759 -0.0029|O 3.3789 -0.1874 0.0078|N 2.0908 -0.7373 0.0019,3-1|C -1.3127 0.2983 -0.0054,0-1|C -2.536 -0.598 -0.0067,1-1,5-1|C 1.0541 0.154 -0.0032,0-1,2-2,4-1|H -1.321 0.9415 0.8828,5-1|H -1.3199 0.9425 -0.8929,5-1|H -2.5374 -1.2531 0.8708,6-1|H -2.551 -1.232 -0.8994,6-1|H -4.4684 -0.3902 0.0117,1-1|H 2.0119 -1.7438 -0.0799,4-1|H 3.5792 -0.2279 0.9583,3-1',
  'N-hydroxycarbamic acid allyl ester|C4H7NO3|10654208|3d|15|14|O 0.1928 0.3921 -0.1686|O -3.3224 0.3697 0.1515|O -1.2505 -1.3762 0.0908|N -1.9999 0.8038 -0.0020,1-1|C 1.2963 -0.5206 -0.1977,0-1|C 2.5585 0.2578 -0.3671,4-1|C -1.0423 -0.1719 -0.0177,0-1,2-2,3-1|C 3.5676 0.2453 0.5108,5-2|H 1.3087 -1.1045 0.7302,4-1|H 1.1799 -1.2026 -1.0477,4-1|H 2.6548 0.865 -1.2633,5-1|H -1.8318 1.8025 -0.0344,3-1|H 4.461 0.8326 0.3287,7-1|H 3.5225 -0.3448 1.4194,7-1|H -3.6731 1.0765 0.7194,1-1',
  'N-hydroxycarbamic acid ethyl ester|C3H7NO3|11510|3d|14|13|O -0.685 -0.4591 -0.0018|O 0.694 1.3782 -3.0E-4|O 2.8401 -0.2767 0.0028|N 1.5302 -0.772 -0.0010,2-1|C -1.8269 0.4055 0.0012,0-1|C -3.084 -0.438 0.0013,4-1|C 0.5317 0.162 -0.0022,0-1,1-2,3-1|H -1.8043 1.0364 0.8967,4-1|H -1.8066 1.0397 -0.8921,4-1|H -3.9778 0.1922 0.0036,5-1|H -3.1119 -1.0881 -0.8794,5-1|H -3.1097 -1.0914 0.8796,5-1|H 1.4053 -1.776 0.0541,3-1|H 3.2696 -0.924 0.5871,2-1',
  'N-hydroxycarbamic acid isocyanato ester|C2H2N2O4|18714621|3d|10|9|O 0.2674 0.4711 6.0E-4|O -3.2614 0.3219 -0.0032|O -1.1352 -1.3577 -9.0E-4|O 3.418 0.4447 -0.0019|N -1.9456 0.801 0.0018,1-1|N 1.2704 -0.5071 0.0013,0-1|C -0.9556 -0.1433 0.0025,0-1,2-2,4-1|C 2.342 -0.0306 -3.0E-4,3-2,5-2|H -1.8131 1.8018 0.0848,4-1|H -3.4608 0.3756 -0.9532,1-1',
  'N-hydroxycarbamic acid isopropyl ester|C4H9NO3|12724928|3d|17|16|O -0.4297 -0.6848 0.1763|O 0.9057 1.0412 0.8938|O 3.0181 -0.108 -0.3558|N 1.7429 -0.6861 -0.3859,2-1|C -1.608 0.1148 0.2074,0-1|C -1.559 1.123 -0.9304,4-1|C -2.8285 -0.7881 0.1125,4-1|C 0.7586 -0.012 0.282,0-1,1-2,3-1|H -1.6539 0.6426 1.1682,4-1|H -2.5012 1.6766 -1.0011,5-1|H -0.7602 1.8594 -0.8035,5-1|H -1.3802 0.6226 -1.8889,5-1|H -3.7571 -0.2107 0.1541,6-1|H -2.8306 -1.5137 0.933,6-1|H -2.8152 -1.3662 -0.818,6-1|H 1.6422 -1.5832 -0.8462,3-1|H 3.5695 -0.9056 -0.2866,2-1',
  'N-hydroxycarbamic acid methyl ester|C2H5NO3|164688|3d|11|10|O -1.1086 -0.7013 -9.0E-4|O 2.3523 -0.0065 0.0023|O -0.0123 1.3176 -7.0E-4|N 1.1286 -0.6877 -8.0E-4,1-1|C 0.0045 0.0906 -0.0021,0-1,2-2,3-1|C -2.3644 -0.0126 0.0022,0-1|H -3.1619 -0.7605 0.0029,5-1|H -2.4606 0.6028 -0.8973,5-1|H -2.4572 0.6009 0.9035,5-1|H 1.1516 -1.6992 0.0548,3-1|H 2.8717 -0.584 0.5868,1-1',
  'N-hydroxycarbamic acid propyl ester|C4H9NO3|11521|3d|17|16|O -0.1292 -0.5086 -7.0E-4|O 1.1842 1.3761 8.0E-4|O 3.3952 -0.1908 7.0E-4|N 2.1063 -0.7385 -0.0023,2-1|C -2.5211 -0.5981 0.0047|C -1.2956 0.3027 0.0040,0-1,4-1|C -3.8108 0.2028 -0.0054,4-1|C 1.071 0.1544 -0.0018,0-1,1-2,3-1|H -2.4896 -1.263 -0.8668,4-1|H -2.496 -1.253 0.884,4-1|H -1.2995 0.9404 -0.8878,5-1|H -1.2959 0.937 0.8983,5-1|H -3.8735 0.8345 -0.8972,6-1|H -4.6747 -0.4692 -0.0041,6-1|H -3.8798 0.8464 0.8774,6-1|H 2.022 -1.7468 0.0523,3-1|H 3.8509 -0.8208 0.5842,2-1',
  'N-hydroxycarbamoyl chloride|CH2ClNO2|20537135|3d|7|6|Cl 1.9455 -0.6333 -0.0011|O -1.9355 -0.1863 -0.0012|O 0.2417 1.3853 -2.0E-4|N -0.6453 -0.731 0.0011,1-1|C 0.3935 0.1653 0.0014,0-1,2-2,3-1|H -0.5626 -1.7372 0.0843,3-1|H -2.1373 -0.2254 -0.9514,1-1',
  'N-hydroxyethanimine oxide|C2H5NO2|12674702|3d|10|9|O -0.4568 1.3695 1.0E-4|O -1.6278 -0.6258 0|N -0.4925 -0.0524 -1.0E-4,0-1,1-1|C 0.6375 -0.7083 1.0E-4,2-2|C 1.9396 0.0169 -1.0E-4,3-1|H 0.6107 -1.8071 -0.0010,3-1|H 2.5075 -0.2964 0.8808,4-1|H 2.5017 -0.2862 -0.888,4-1|H 1.8492 1.1033 0.0068,4-1|H -1.4039 1.5884 1.0E-4,0-1',
  'N-hydroxyformamide|CH3NO2|265520|3d|7|6|O 1.3905 -0.5737 0|O -1.3524 -0.5416 0|N 0.6605 0.6214 0,0-1|C -0.6987 0.494 0,1-2,2-1|H 1.1799 1.4849 0.1055,2-1|H -1.1845 1.483 0.0225,3-1|H 1.5717 -0.6651 -0.9509,0-1',
  'N-hydroxymethanimine oxide|CH3NO2|159844|3d|7|6|O -1.3681 0.1893 0|O 0.4943 -1.1963 0|N 0.0375 -0.0102 0,0-1,1-1|C 0.8363 1.0172 0,2-2|H 0.4062 2.0276 -1.0E-4,3-1|H 1.9235 0.8585 -1.0E-4,3-1|H -1.6956 -0.7259 2.0E-4,0-1',
  'N-hydroxynitramide|H2N2O3|5491930|3d|7|6|O -1.8212 0.0012 0.2275|O 1.5017 -0.6644 0.1773|O 0.4486 1.2699 -0.0611|N -0.6391 -0.6436 -0.3053,0-1|N 0.5099 0.0369 -0.0384,1-1,2-2,3-1|H -0.6084 -1.545 0.1674,3-1|H -2.344 0.0795 -0.5884,0-1',
  'N-hydroxynitrous amide|H2N2O2|61744|3d|6|5|O 1.6845 0.158 0.1758|O -1.5774 -0.0954 0.2146|N 0.4274 -0.468 -0.1728,0-1|N -0.5344 0.4054 -0.2175,1-2,2-1|H 0.2803 -1.1147 0.6004,2-1|H 2.2293 -0.1418 -0.5718,0-1',
  'N-hydroxypropan-1-amine oxide|C3H9NO2|23455914|3d|15|14|O -2.0951 -0.8618 -0.0679|O -1.2927 1.2348 -0.2232|N -1.0455 0.0175 0.3138,0-1,1-1|C 0.2522 -0.5333 -0.1446,2-1|C 1.418 0.3353 0.2993,3-1|C 2.7631 -0.1925 -0.1775,4-1|H 0.1875 -0.6063 -1.2358,3-1|H 0.3156 -1.5364 0.29,3-1|H 1.4261 0.4071 1.3936,4-1|H 1.2925 1.3579 -0.0755,4-1|H -1.0126 0.0503 1.3516,2-1|H 2.8004 -0.2346 -1.2707,5-1|H 3.5714 0.4601 0.1667,5-1|H 2.9475 -1.1986 0.2121,5-1|H -2.8575 -0.3546 0.2589,0-1',
  'N-hydroxypropan-2-imine oxide|C3H7NO2|107792|3d|13|12|O -1.5114 -1.0429 -0.0166|O -1.2042 1.2462 0.0108|N -0.6561 0.0967 0.0024,0-1,1-1|C 0.6485 -0.0489 0.0167,2-2|C 1.2228 -1.4286 0.0056,3-1|C 1.5002 1.1775 -0.0188,3-1|H 1.0991 -1.8653 -0.9893,4-1|H 2.2888 -1.3962 0.2456,4-1|H 0.7244 -2.0599 0.7463,4-1|H 1.2261 1.8558 0.7942,5-1|H 1.3737 1.6863 -0.9787,5-1|H 2.554 0.9105 0.0973,5-1|H -2.3897 -0.6266 -0.0213,0-1',
  'N-iminocarbamoyl chloride|CHClN2O|18458578|3d|6|5|Cl -1.8951 -0.6417 -2.0E-4|O -0.2219 1.3985 0|N 0.6762 -0.744 2.0E-4|N 1.7914 -0.1901 -2.0E-4,2-2|C -0.3505 0.1773 2.0E-4,0-1,1-2,2-1|H 2.5525 -0.8782 -2.0E-4,3-1',
  'N-iminoformamide|CH2N2O|18424759|3d|6|5|O -1.6839 0.0711 -4.0E-4|N 0.5828 0.4726 2.0E-4|N 1.6268 -0.2051 -3.0E-4,1-2|C -0.5256 -0.3386 5.0E-4,0-2,1-1|H -0.3484 -1.4303 0.0015,3-1|H 2.4618 0.3912 -4.0E-4,2-1',
  'N-isobutylhydroxylamine|C4H11NO|9543329|3d|17|16|O 2.6659 0.2794 0.1177|N 1.4366 -0.4126 -0.2182,0-1|C -1.013 0.0303 -0.3354|C 0.3628 0.4949 0.1727,1-1,2-1|C -1.3115 -1.375 0.1938,2-1|C -2.1408 0.9829 0.0694,2-1|H -0.989 -0.014 -1.4321,2-1|H 0.5599 1.4985 -0.2255,3-1|H 0.3433 0.5784 1.2663,3-1|H -1.2891 -1.4019 1.2887,4-1|H -2.3057 -1.7043 -0.1283,4-1|H -0.5938 -2.1116 -0.1814,4-1|H -2.2281 1.0533 1.1589,5-1|H -3.1024 0.642 -0.3284,5-1|H -1.9533 1.9887 -0.3208,5-1|H 1.5063 -0.4497 -1.2343,1-1|H 3.116 -0.4257 0.6131,0-1',
  'N-isobutylnitrous amide|C4H10N2O|21538151|3d|17|16|O 3.0303 0.07 -0.3477|N 0.9619 0.2224 -0.0758|N 2.0941 -0.2385 0.3968,0-2,1-1|C -1.4806 -0.0037 -0.3528|C -0.1915 -0.5709 0.2522,1-1,3-1|C -1.7263 1.412 0.1702,3-1|C -2.688 -0.8914 -0.0429,3-1|H -1.3738 0.0456 -1.4445,3-1|H -0.3091 -0.6416 1.3426,4-1|H -0.0614 -1.5972 -0.1188,4-1|H -1.7934 1.4279 1.2636,5-1|H -2.6657 1.8115 -0.2278,5-1|H -0.9308 2.1004 -0.133,5-1|H -2.8578 -0.9686 1.0364,6-1|H -2.5354 -1.9023 -0.4351,6-1|H -3.5967 -0.4878 -0.5018,6-1|H 1.0446 0.3748 -1.0792,1-1',
  'N-isocyanatocarbamic acid ethyl ester|C4H6N2O3|22345356|3d|15|14|O -1.5097 -0.4135 2.0E-4|O -0.5894 1.6951 -1.0E-4|O 3.8011 -0.8756 -1.0E-4|N 0.7218 -0.2118 2.0E-4|N 1.8829 0.4816 -1.0E-4,3-1|C -2.8484 0.1033 -2.0E-4,0-1|C -3.8239 -1.0543 -1.0E-4,5-1|C -0.4734 0.4739 2.0E-4,0-1,1-2,3-1|C 2.839 -0.1986 -1.0E-4,2-2,4-2|H -2.9969 0.7192 0.8933,5-1|H -2.9965 0.7187 -0.894,5-1|H -3.6694 -1.6884 -0.8793,6-1|H -3.6698 -1.688 0.8796,6-1|H -4.8568 -0.6952 -4.0E-4,6-1|H 0.7571 -1.2274 4.0E-4,3-1',
  'N-isocyanatocarbamoyl chloride|C2HClN2O2|20455587|3d|8|7|Cl -2.5783 1.2078 -7.0E-4|O -1.7373 -1.2972 -7.0E-4|O 3.0242 0.4409 -7.0E-4|N -0.1247 0.3492 0.0013|N 0.8908 -0.5442 4.0E-4,3-1|C -1.4298 -0.1068 6.0E-4,0-1,1-2,3-1|C 1.955 -0.0497 -2.0E-4,2-2,4-2|H 0.0954 1.3413 0.0016,3-1',
  'N-isocyanatoformamide|C2H2N2O2|22924695|3d|8|7|O 2.3996 0.5783 0|O -2.6799 -0.0677 0|N 0.4159 -0.6525 0|N -0.3849 0.4373 0,2-1|C 1.7798 -0.4778 0,0-2,2-1|C -1.5304 0.1823 0,1-2,3-2|H -0.0122 -1.5744 -2.0E-4,2-1|H 2.2955 -1.4522 -5.0E-4,4-1',
  'N-isocyanatohydroxylamine|CH2N2O2|22103917|3d|7|6|O -2.2856 -0.0391 0.0629|O 2.1888 0.226 0.0399|N -0.9381 0.4787 -0.0597,0-1|N -0.0378 -0.5214 -0.042,2-1|C 1.0727 -0.1442 -0.0011,1-2,3-2|H -0.8643 1.0595 0.7763,2-1|H -2.6751 0.3377 -0.744,0-1',
  'N-isocyano-N\'-methyl-acetamidine|C4H7N3|20687120|3d|14|13|N 0.7255 -0.8956 6.0E-4|N -0.8977 0.8776 0|N 1.8973 -0.0494 3.0E-4,0-1|C -0.5548 -0.3705 -2.0E-4,0-1,1-2|C -1.7119 -1.3531 -4.0E-4,3-1|C -2.3226 1.18 2.0E-4,1-1|C 2.8643 0.611 -5.0E-4,2-3|H -2.3213 -1.2537 -0.9023,4-1|H -1.3202 -2.3766 -0.0012,4-1|H -2.3206 -1.2548 0.9021,4-1|H 0.8516 -1.9038 4.0E-4,0-1|H -2.8319 0.8334 0.9048,5-1|H -2.8319 0.8342 -0.9049,5-1|H -2.4308 2.2709 6.0E-4,5-1',
  'N-isopropenylformamide|C4H7NO|22134079|3d|13|12|O 1.9523 -0.4496 -0.3301|N 0.1281 0.8826 0.2894|C -0.8857 -0.0029 0.051,1-1|C -0.5516 -1.4519 0.2193,2-1|C -2.1007 0.4294 -0.3115,2-2|C 1.4576 0.5924 0.0818,0-2,1-1|H -0.0123 -1.8432 -0.6488,3-1|H -1.4638 -2.0527 0.3182,3-1|H 0.0332 -1.6298 1.1285,3-1|H -0.1201 1.8593 0.4274,1-1|H -2.3173 1.4867 -0.4274,4-1|H -2.91 -0.2673 -0.5039,4-1|H 2.0825 1.4733 0.3055,5-1',
  'N-isopropoxyformamide|C4H9NO2|22344257|3d|16|15|O -0.0719 -0.3375 -0.1263|O 2.6248 -0.5484 -0.5177|N 0.8387 0.5013 0.5389,0-1|C -1.3888 0.0166 0.2848,0-1|C -1.8391 1.2489 -0.4847,3-1|C -2.3192 -1.1651 0.0571,3-1|C 2.1555 0.2843 0.2479,1-2,2-1|H -1.4034 0.2321 1.362,3-1|H -1.7927 1.0722 -1.5651,4-1|H -2.8645 1.5268 -0.2211,4-1|H -1.1907 2.1068 -0.279,4-1|H -2.3342 -1.4527 -1.0,5-1|H -3.3414 -0.9357 0.3729,5-1|H -1.9682 -2.0397 0.6155,5-1|H 0.4899 1.2061 1.1789,2-1|H 2.7997 0.9816 0.8076,6-1',
  'N-isopropyl-N-methoxy-hydroxylamine|C4H11NO2|20316520|3d|18|17|O 1.2934 -0.4157 -0.4409|O 0.3066 1.6943 -0.1657|N 0.2375 0.306 0.2624,0-1,1-1|C -0.9993 -0.1965 -0.2958,2-1|C -2.1638 0.6206 0.2478,3-1|C -1.1494 -1.673 0.0472,3-1|C 2.475 -0.3357 0.3449,0-1|H -0.9997 -0.0995 -1.3903,3-1|H -2.1833 0.6157 1.344,4-1|H -2.1365 1.663 -0.0872,4-1|H -3.1166 0.2031 -0.0975,4-1|H -1.1215 -1.8393 1.1304,5-1|H -0.365 -2.2859 -0.4097,5-1|H -2.1086 -2.0557 -0.3195,5-1|H 3.2588 -0.9096 -0.1571,6-1|H 2.3094 -0.77 1.3363,6-1|H 2.8117 0.7018 0.4365,6-1|H 0.4866 2.1158 0.6918,1-1',
  'N-isopropyl-N-methoxy-nitrous amide|C4H10N2O2|12651823|3d|18|17|O 0.8225 -0.9739 -0.559|O 1.9217 1.3287 0.1728|N 0.163 0.1559 0.1059,0-1|N 0.7456 1.2966 -0.2075,1-2,2-1|C -1.2166 0.0815 -0.3239,2-1|C -2.0033 1.2182 0.3151,4-1|C -1.7951 -1.2756 0.0552,4-1|C 1.3621 -1.8315 0.4415,0-1|H -1.2967 0.1852 -1.416,4-1|H -3.0686 1.1251 0.0733,5-1|H -1.9178 1.2067 1.4083,5-1|H -1.6883 2.2044 -0.0434,5-1|H -1.3378 -2.1022 -0.4982,6-1|H -2.866 -1.3061 -0.1786,6-1|H -1.6976 -1.4745 1.1286,6-1|H 0.6036 -2.143 1.1654,7-1|H 2.189 -1.3364 0.9604,7-1|H 1.7534 -2.725 -0.0529,7-1',
  'N-isopropyl-N-methyl-hydroxylamine|C4H11NO|14875848|3d|17|16|O 1.3172 1.2083 -0.1678|N 0.655 0.0369 0.3785,0-1|C -0.6365 -0.0045 -0.3058,1-1|C -1.503 1.1746 0.1278,2-1|C -1.3272 -1.3313 -0.0069,2-1|C 1.4945 -1.084 -0.0259,1-1|H -0.5009 0.0651 -1.3943,2-1|H -2.4845 1.1303 -0.3573,3-1|H -1.668 1.1719 1.2114,3-1|H -1.0519 2.1351 -0.1435,3-1|H -0.8392 -2.1791 -0.4984,4-1|H -2.3585 -1.3146 -0.3788,4-1|H -1.3754 -1.5315 1.0698,4-1|H 1.5405 -1.2117 -1.1137,5-1|H 1.1675 -2.0221 0.4338,5-1|H 2.5194 -0.9249 0.3307,5-1|H 1.4743 1.7028 0.6546,0-1',
  'N-isopropyl-N-methyl-nitramide|C4H10N2O2|568509|3d|18|17|O 2.2651 0.5578 0.0962|O 1.3459 -1.4015 -0.3085|N 0.0388 0.4273 -0.3068|N 1.3002 -0.1757 -0.1499,0-1,1-2,2-1|C -1.1098 -0.4418 -0.2224,2-1|C -2.339 0.2477 -0.8001,4-1|C -1.3468 -0.8764 1.2185,4-1|C -0.1544 1.6628 0.4731,2-1|H -0.9603 -1.3367 -0.8413,4-1|H -3.1303 -0.4932 -0.9679,5-1|H -2.7685 1.0054 -0.1373,5-1|H -2.1249 0.7087 -1.771,5-1|H -0.4608 -1.3288 1.6761,6-1|H -2.1373 -1.6361 1.2466,6-1|H -1.6839 -0.0568 1.862,6-1|H 0.619 2.3966 0.2121,7-1|H -0.0845 1.4925 1.5531,7-1|H -1.0933 2.1779 0.2553,7-1',
  'N-isopropyl-N-methyl-nitrous amide|C4H10N2O|92271|3d|17|16|O 2.2163 0.4755 0.4544|N 0.2867 -0.3033 0.097|N 1.311 0.3875 -0.3837,0-2,1-1|C -1.0165 0.1604 -0.3277,1-1|C -1.1359 1.6516 -0.0428,3-1|C -2.0985 -0.6312 0.3953,3-1|C 0.4369 -1.7405 -0.1924,1-1|H -1.1561 0.0195 -1.4093,3-1|H -2.1495 2.0015 -0.2717,4-1|H -0.9468 1.8811 1.0127,4-1|H -0.4565 2.2556 -0.6547,4-1|H -2.1897 -1.657 0.0239,5-1|H -3.0786 -0.1654 0.2378,5-1|H -1.929 -0.6629 1.4779,5-1|H 1.4574 -2.0843 0.0258,6-1|H 0.2282 -1.9789 -1.2429,6-1|H -0.2024 -2.3553 0.4495,6-1',
  'N-isopropylcarbamic acid amino ester|C4H10N2O2|22737869|3d|18|17|O 1.8354 0.6879 0.4429|O 1.0114 -1.0775 -0.7926|N -0.37 0.4877 0.2071|N 3.1317 0.1162 0.1127,0-1|C -1.6467 -0.0751 -0.2304,2-1|C -2.6792 1.034 -0.4122,4-1|C -2.1231 -1.1056 0.7884,4-1|C 0.8406 -0.0677 -0.116,0-1,1-2,2-1|H -1.4885 -0.5762 -1.1925,4-1|H -2.86 1.5681 0.5272,5-1|H -2.3319 1.7682 -1.1472,5-1|H -3.6328 0.6264 -0.7632,5-1|H -2.2665 -0.6519 1.7755,6-1|H -1.3913 -1.9129 0.9008,6-1|H -3.0728 -1.5525 0.4765,6-1|H -0.3796 1.3013 0.815,2-1|H 3.1037 0.0885 -0.9055,3-1|H 3.0422 -0.8383 0.458,3-1',
  'N-isopropylformamide|C4H9NO|268118|3d|15|14|O 2.1173 -0.2941 -0.5661|N 0.2453 0.5364 0.5627|C -0.789 -0.0386 -0.2629,1-1|C -2.0075 0.8749 -0.2978,2-1|C -1.1571 -1.4311 0.2337,2-1|C 1.591 0.3526 0.3304,0-2,1-1|H -0.3952 -0.1316 -1.2823,2-1|H -2.7852 0.4656 -0.9509,3-1|H -2.4361 1.0064 0.7021,3-1|H -1.7375 1.8679 -0.6737,3-1|H -0.2844 -2.0932 0.2264,4-1|H -1.9275 -1.882 -0.4005,4-1|H -1.5364 -1.3986 1.2612,4-1|H -0.0311 1.0616 1.3874,1-1|H 2.19 0.8772 1.0931,5-1',
  'N-isopropylhydroxylamine|C3H9NO|78763|3d|14|13|O 1.9059 -0.0367 -0.1869|N 0.7159 -0.6465 0.3724,0-1|C -0.4044 0.0025 -0.3073,1-1|C -0.5301 1.4538 0.1477,2-1|C -1.6873 -0.7731 -0.0258,2-1|H -0.2368 -0.0144 -1.3921,2-1|H -1.3861 1.9356 -0.3377,3-1|H -0.6799 1.5225 1.2311,3-1|H 0.3605 2.0376 -0.1082,3-1|H -1.607 -1.8081 -0.3765,4-1|H -2.5378 -0.314 -0.5414,4-1|H -1.9168 -0.7958 1.0455,4-1|H 0.8167 -1.6048 0.0401,1-1|H 2.3711 0.1909 0.6358,0-1',
  'N-isopropylideneformamide|C4H7NO|22945099|3d|13|12|O -2.3576 -0.0804 0.395|N -0.219 -0.6832 -0.2044|C 0.8902 -0.0375 -0.012,1-2|C 2.2446 -0.6772 0.1732,2-1|C 0.8347 1.4695 0.0083,2-1|C -1.3929 0.0089 -0.3601,0-2,1-1|H 2.6557 -0.3837 1.1425,3-1|H 2.1517 -1.7656 0.1354,3-1|H 2.915 -0.3439 -0.6233,3-1|H 0.5935 1.85 -0.9882,4-1|H 0.1004 1.8241 0.737,4-1|H 1.8104 1.873 0.2961,4-1|H -1.4504 0.6583 -1.2511,5-1',
  'N-isopropylideneformamidine|C4H8N2|22945100|3d|14|13|N 0.2353 -0.647 0.226|N 2.374 -0.124 -0.4216|C -0.8929 -0.0404 0.0198,0-2|C -2.2241 -0.723 -0.1749,2-1|C -0.8802 1.4669 -0.0395,2-1|C 1.3879 0.0674 0.3903,0-1,1-2|H -2.615 -0.4802 -1.1664,3-1|H -2.9255 -0.3761 0.5884,3-1|H -2.1042 -1.8061 -0.0896,3-1|H -0.6351 1.8798 0.943,4-1|H -0.1646 1.8204 -0.7873,4-1|H -1.8702 1.8366 -0.3233,4-1|H 1.4715 0.7886 1.2202,5-1|H 3.1564 0.4834 -0.1535,1-1',
  'N-isopropylidenenitramide|C3H6N2O2|23556705|3d|13|12|O -1.6949 0.029 1.0872|O -1.6752 -0.1331 -1.0851|N 0.055 0.8139 -0.0475|N -1.1588 0.2242 -0.0148,0-1,1-2,2-1|C 1.0926 0.0309 5.0E-4,2-2|C 2.5328 0.4905 -0.0242,4-1|C 0.8486 -1.4554 0.0839,4-1|H 3.0361 0.0597 -0.8936,5-1|H 2.5747 1.581 -0.0857,5-1|H 3.0346 0.1604 0.889,5-1|H 0.2967 -1.7167 0.9907,6-1|H 1.8098 -1.978 0.1318,6-1|H 0.329 -1.8203 -0.8061,6-1',
  'N-isopropylmethanimine oxide|C4H9NO|14875847|3d|15|14|O 0.9062 -2.0E-4 -1.2612|N 0.703 1.0E-4 -0.0016,0-1|C -0.6741 1.0E-4 0.4953,1-1|C -1.3275 -1.2656 -0.0255,2-1|C -1.3283 1.2652 -0.0261,2-1|C 1.7206 4.0E-4 0.8191,1-2|H -0.6688 4.0E-4 1.5903,2-1|H -2.3537 -1.3461 0.3485,3-1|H -1.3735 -1.2911 -1.1201,3-1|H -0.7802 -2.1558 0.3043,3-1|H -0.7816 2.1559 0.3033,4-1|H -2.3547 1.3451 0.3479,4-1|H -1.3743 1.2902 -1.1206,4-1|H 2.74 3.0E-4 0.4079,5-1|H 1.5518 7.0E-4 1.9043,5-1',
  'N-isopropylnitramide|C3H8N2O2|411843|3d|15|14|O 1.9505 -0.0587 0.9757|O 1.5212 -0.0341 -1.1946|N -0.0029 0.6758 0.2723|N 1.2414 0.168 -0.0085,0-1,1-2,2-1|C -1.1398 -0.0085 -0.3048,2-1|C -2.418 0.7155 0.0968,4-1|C -1.1524 -1.4579 0.1632,4-1|H -1.0814 0.0122 -1.4003,4-1|H -3.2931 0.2302 -0.349,5-1|H -2.557 0.7199 1.1839,5-1|H -2.4058 1.756 -0.2468,5-1|H -0.2886 -2.0221 -0.2047,6-1|H -2.0471 -1.9694 -0.2099,6-1|H -1.1671 -1.5315 1.2569,6-1|H -0.082 0.7145 1.2879,2-1',
  'N-isopropylnitrous amide|C3H8N2O|18783561|3d|14|13|O 2.4347 0.257 0.0278|N 0.381 0.1677 0.3924|N 1.4004 -0.3678 -0.2287,0-2,1-1|C -0.8805 0.018 -0.2918,1-1|C -1.7812 1.2133 -0.0091,3-1|C -1.5545 -1.2882 0.1093,3-1|H -0.7339 0.0053 -1.382,3-1|H -1.9978 1.3094 1.061,4-1|H -1.3175 2.1475 -0.3458,4-1|H -2.737 1.1121 -0.5349,4-1|H -1.7509 -1.3239 1.187,5-1|H -0.9371 -2.155 -0.1509,5-1|H -2.5139 -1.4025 -0.4073,5-1|H 0.5958 1.1442 0.5877,1-1',
  'N-keto-2-methyl-propionamide|C4H7NO2|23150863|3d|14|13|O -0.4957 -1.1534 0.7521|O -2.5317 0.1175 -0.0627|N -1.4513 0.5743 -0.4528,1-2|C 1.1021 0.2692 -0.3869|C 1.6105 1.3012 0.6127,3-1|C 2.0535 -0.9192 -0.4855,3-1|C -0.2874 -0.1896 0.023,0-2,2-1,3-1|H 1.0296 0.7306 -1.3794,3-1|H 1.6748 0.8796 1.6221,4-1|H 0.9388 2.1651 0.6607,4-1|H 2.6046 1.6624 0.3294,4-1|H 2.1898 -1.4074 0.4859,5-1|H 3.0374 -0.6001 -0.8446,5-1|H 1.6656 -1.671 -1.1815,5-1',
  'N-keto-3-ureido-propionamide|C4H7N3O3|3794527|3d|17|16|O -1.3534 -1.5979 -0.1958|O 2.6105 1.3159 0.2384|O -3.1546 1.0687 0.6965|N 1.3434 -0.4944 -0.4904|N 3.0529 -0.7958 1.023|N -2.8879 -0.1352 0.621,2-2|C 0.4653 0.2214 -1.3767,3-1|C -0.7913 0.714 -0.6705,6-1|C -1.6369 -0.4103 -0.0967,0-2,5-1,7-1|C 2.3521 0.1135 0.251,1-2,3-1,4-1|H 1.0055 1.0723 -1.8054,6-1|H 0.2054 -0.4619 -2.1923,6-1|H -0.5164 1.384 0.1525,7-1|H -1.4069 1.2727 -1.3842,7-1|H 1.2141 -1.4969 -0.3938,3-1|H 2.8246 -1.7841 1.0207,4-1|H 3.819 -0.4992 1.6181,4-1',
  'N-ketoacetamide|C2H3NO2|12871772|3d|8|7|O -1.4225 -0.8602 -1.0E-4|O 1.7574 0.1683 -1.0E-4|N 0.8472 -0.6669 1.0E-4,1-2|C -0.6926 1.4242 0|C -0.4895 -0.0655 1.0E-4,0-2,2-1,3-1|H -0.2441 1.8602 0.8964,3-1|H -0.2447 1.86 -0.8968,3-1|H -1.7635 1.6471 3.0E-4,3-1',
  'N-ketoacrylamide|C3H3NO2|21753006|3d|9|8|O -0.1112 -1.2832 1.0E-4|O -2.2916 0.0044 -1.0E-4|N -1.2771 0.7111 1.0E-4,1-2|C 1.2768 0.6529 1.0E-4|C -0.0252 -0.0606 -2.0E-4,0-2,2-1,3-1|C 2.4282 -0.0245 -1.0E-4,3-2|H 1.2686 1.737 5.0E-4,3-1|H 3.3723 0.5102 1.0E-4,5-1|H 2.4674 -1.1081 -4.0E-4,5-1',
  'N-ketoformamide|CHNO2|20507432|3d|5|4|O 1.6694 0.1284 0|O -1.6485 -0.1792 0|N -0.5928 0.4625 0,1-2|C 0.572 -0.4117 0,0-2,2-1|H 0.4475 -1.5072 0,3-1',
  'N-ketonitramide|N2O3|61526|3d|5|4|O -0.4943 -1.2683 0|O -1.5165 0.6898 3.0E-4|O 1.7538 -0.0706 3.0E-4|N -0.5151 -0.0324 -4.0E-4,0-1,1-2|N 0.7722 0.6815 -3.0E-4,2-2,3-1',
  'N-ketonitrous amide|N2O2|6857661|3d|4|3|O -1.6344 -0.1579 0|O 1.6344 0.1579 0|N -0.5637 0.4578 0,0-2|N 0.5637 -0.4578 0,1-2,2-1',
  'N-ketopropionamide|C3H5NO2|21665021|3d|11|10|O -0.372 1.5397 -0.0013|O 1.9247 -0.885 0.0027|N 1.5213 0.2826 0.0037,1-2|C -0.8268 -0.8394 -0.0105|C -2.3046 -0.4902 0.0086,3-1|C 0.0574 0.3923 -0.0032,0-2,2-1,3-1|H -0.6022 -1.4223 -0.9101,3-1|H -0.5864 -1.445 0.87,3-1|H -2.5604 0.088 0.9026,4-1|H -2.5787 0.1077 -0.867,4-1|H -2.9116 -1.4007 0.0046,4-1',
  'N-methoxy-N\'-methyl-acetamidine|C4H10N2O|21440402|3d|17|16|O -1.7602 -0.2823 -0.523|N -0.8557 0.7027 -0.1643,0-1|N 0.9608 -0.859 -0.0583|C 0.4692 0.3387 -0.0362,1-1,2-2|C 1.4901 1.4479 0.1512,3-1|C 2.4043 -0.9853 0.0967,2-1|C -2.7085 -0.3627 0.5339,0-1|H 2.2021 1.4823 -0.6772,4-1|H 0.9729 2.4143 0.1575,4-1|H 2.0022 1.3642 1.1132,4-1|H -1.1812 1.6633 -0.1892,1-1|H 2.7605 -0.6415 1.0728,5-1|H 2.9639 -0.5228 -0.7223,5-1|H 2.6498 -2.053 0.0539,5-1|H -3.4348 -1.1406 0.2826,6-1|H -3.2437 0.5861 0.6471,6-1|H -2.2191 -0.6378 1.4743,6-1',
  'N-methoxy-N-(methylamino)nitrous amide|C2H7N3O2|20632144|3d|14|13|O -0.6572 0.9551 0.6162|O -1.6841 -1.2433 -0.3461|N 1.4041 -0.2388 0.53|N 0.0807 -0.1383 -0.0211,0-1,2-1|N -0.5381 -1.2876 0.117,1-2,3-1|C 2.3796 0.0331 -0.5172,2-1|C -0.9851 1.9198 -0.3789,0-1|H 1.5038 0.4563 1.2694,2-1|H 2.3079 -0.6977 -1.3302,5-1|H 3.3892 -0.0388 -0.1004,5-1|H 2.2595 1.0399 -0.9319,5-1|H -1.5406 2.73 0.1012,6-1|H -1.6173 1.4778 -1.1555,6-1|H -0.076 2.3377 -0.8228,6-1',
  'N-methoxy-N-methyl-acetamide|C4H9NO2|537505|3d|16|15|O -1.3683 0.3039 0.5493|O 2.0163 -0.5037 -0.3303|N -0.2243 -0.4327 0.1882,0-1|C 1.0102 0.1339 -0.0142,1-2,2-1|C -0.4862 -1.8537 0.0523,2-1|C 1.0931 1.6269 0.1886,3-1|C -2.0408 0.7255 -0.6338,0-1|H 0.437 -2.4076 -0.1358,4-1|H -1.1744 -2.0155 -0.7814,4-1|H -0.9456 -2.2156 0.9764,4-1|H 2.1365 1.9123 0.3529,5-1|H 0.7229 2.1404 -0.7019,5-1|H 0.5159 1.9376 1.0633,5-1|H -2.8009 1.4577 -0.3475,6-1|H -2.5449 -0.1225 -1.1067,6-1|H -1.3588 1.1992 -1.3461,6-1',
  'N-methoxy-N-methyl-carbamic acid methyl ester|C4H9NO3|533713|3d|17|16|O 1.4429 -0.781 -0.5505|O -1.2078 -0.7757 -0.1883|O -1.2224 1.4565 0.3306|N 0.7518 0.3912 -0.1869,0-1|C 1.6237 1.5411 -0.0455,3-1|C -0.6086 0.4401 0.0132,1-1,2-2,3-1|C 1.8482 -1.4587 0.6349,0-1|C -2.6278 -0.8136 -0.0075,1-1|H 1.0467 2.4513 0.1364,4-1|H 2.2045 1.6566 -0.9649,4-1|H 2.3042 1.379 0.7942,4-1|H 2.6203 -0.891 1.1623,6-1|H 2.2736 -2.4232 0.3436,6-1|H 0.9972 -1.6459 1.2975,6-1|H -3.1178 -0.1415 -0.7183,7-1|H -2.8854 -0.545 1.0213,7-1|H -2.9671 -1.835 -0.1991,7-1',
  'N-methoxy-N-methyl-carbamoyl chloride|C3H6ClNO2|2734926|3d|13|12|Cl -1.2298 -1.7765 0.1786|O 1.351 -0.3622 0.5469|O -1.9566 0.6961 -0.3306|N 0.2534 0.4455 0.1925,1-1|C 0.6058 1.8489 0.0761,3-1|C 1.9982 -0.8068 -0.642,1-1|C -1.022 -0.045 -0.0214,0-1,2-2,3-1|H -0.2791 2.4657 -0.0988,4-1|H 1.2992 1.9784 -0.7589,4-1|H 1.0921 2.1665 1.0028,4-1|H 2.7153 -1.5848 -0.3652,5-1|H 2.5502 0.0163 -1.1052,5-1|H 1.2899 -1.2325 -1.3595,5-1',
  'N-methoxy-N-methyl-formamide|C3H7NO2|11789129|3d|13|12|O -1.2997 0.1685 0.5972|O 2.1921 0.4078 -0.2098|N -0.0073 -0.2112 0.1904,0-1|C 0.1065 -1.6117 -0.1612,2-1|C -2.0341 0.5865 -0.549,0-1|C 1.0425 0.6601 0.1324,1-2,2-1|H -0.2548 -2.2143 0.677,3-1|H 1.1439 -1.8779 -0.38,3-1|H -0.5063 -1.8154 -1.0429,3-1|H -3.0014 0.9681 -0.2101,4-1|H -2.2164 -0.2542 -1.2245,4-1|H -1.5135 1.3921 -1.0768,4-1|H 0.7467 1.6757 0.4429,5-1',
  'N-methoxy-N-methyl-hydroxylamine|C2H7NO2|11789125|3d|12|11|O 0.695 0.6392 -0.2887|O -0.5693 -1.3322 -0.1674|N -0.416 -0.0044 0.3993,0-1,1-1|C -1.5979 0.7232 -0.0471,2-1|C 1.8882 -0.0259 0.1039,0-1|H -1.6985 0.7216 -1.1386,3-1|H -1.5536 1.763 0.2941,3-1|H -2.5016 0.2795 0.3842,3-1|H 1.9477 -1.0221 -0.3452,4-1|H 1.9645 -0.0925 1.1946,4-1|H 2.737 0.5597 -0.2609,4-1|H -0.4359 -1.8646 0.6349,1-1',
  'N-methoxy-N-methyl-methanamine oxide|C3H9NO2|18929186|3d|15|14|O -0.8204 0.4438 0.637|O 0.2695 0.1256 -1.3878|N 0.3849 -0.0089 -0.0337,0-1,1-1|C 0.6772 -1.4309 0.3454,2-1|C 1.5025 0.869 0.4436,2-1|C -2.0137 0.0014 -0.0045,0-1|H -0.0972 -2.0661 -0.0876,3-1|H 1.6529 -1.6904 -0.0739,3-1|H 0.6779 -1.49 1.4364,3-1|H 1.2432 1.8955 0.1704,4-1|H 1.5743 0.7583 1.5284,4-1|H 2.4191 0.5501 -0.0594,4-1|H -2.8561 0.2651 0.6413,5-1|H -2.0252 -1.0814 -0.1469,5-1|H -2.1502 0.5163 -0.9598,5-1',
  'N-methoxy-N-methyl-nitrous amide|C2H6N2O2|27827|3d|12|11|O -0.9548 -0.1305 -0.5666|O 1.3641 -1.2597 0.0609|N 0.121 0.4239 0.2563,0-1|N 1.2955 -0.0364 -0.1063,1-2,2-1|C 0.0022 1.8702 0.0726,2-1|C -1.828 -0.8674 0.2831,0-1|H -0.9796 2.2158 0.4161,4-1|H 0.1204 2.1693 -0.9764,4-1|H 0.7506 2.4046 0.6704,4-1|H -2.2581 -0.2162 1.051,5-1|H -1.3019 -1.7065 0.7491,5-1|H -2.6422 -1.2663 -0.3282,5-1',
  'N-methoxyacetamide|C3H7NO2|138591|3d|13|12|O -1.3922 0.1772 -0.4819|O 0.9892 1.311 0.0996|N -0.2453 -0.6102 -0.268,0-1|C 0.9036 0.0888 4.0E-4,1-2,2-1|C 2.1104 -0.797 0.1568,3-1|C -2.3657 -0.1699 0.4931,0-1|H 2.6954 -0.4584 1.0165,4-1|H 2.7198 -0.7324 -0.7486,4-1|H 1.8266 -1.8403 0.3214,4-1|H -0.3247 -1.6064 -0.439,2-1|H -2.6503 -1.2221 0.3928,5-1|H -3.2525 0.4484 0.3298,5-1|H -1.9855 0.0245 1.5012,5-1',
  'N-methoxyacetohydrazide|C3H8N2O2|10964427|3d|15|14|O 1.3748 -0.2362 0.5514|O -2.0284 0.3755 -0.3298|N 0.2181 0.4824 0.1925,0-1|N 0.2907 1.8554 0.0403,2-1|C -0.9746 -0.1758 -0.0052,1-2,2-1|C -0.9339 -1.6724 0.1887,4-1|C 2.0532 -0.629 -0.6378,0-1|H -1.9501 -2.0356 0.3714,5-1|H -0.324 -1.9494 1.0522,5-1|H -0.5502 -2.1549 -0.7128,5-1|H 2.854 -1.3193 -0.3586,6-1|H 2.5056 0.2453 -1.1165,6-1|H 1.3924 -1.1368 -1.3457,6-1|H 1.0134 2.1825 0.6799,3-1|H 0.6471 2.03 -0.8985,3-1',
  'N-methoxyacrylamide|C4H7NO2|13531445|3d|14|13|O -1.8687 -0.3071 0.2538|O 0.5781 -1.4022 -0.0882|N -0.7166 0.4975 0.1664,0-1|C 0.4645 -0.1863 0.026,1-2,2-1|C -2.9638 0.4163 -0.2909,0-1|C 1.6332 0.7318 0.0295,3-1|C 2.8734 0.25 -0.0967,5-2|H -0.8321 1.5034 0.2318,2-1|H -3.8484 -0.2257 -0.2616,4-1|H -2.7656 0.6887 -1.3325,4-1|H -3.165 1.3128 0.3042,4-1|H 1.4677 1.7984 0.1358,5-1|H 3.7212 0.9272 -0.0932,6-1|H 3.0807 -0.8087 -0.2051,6-1',
  'N-methoxycarbamic acid ethyl ester|C4H9NO3|533694|3d|17|16|O -1.1001 0.4358 0.0823|O 2.3729 -0.1992 0.1692|O 0.0417 -1.5497 -0.0946|N 1.1311 0.4556 0.2507,1-1|C -2.3353 -0.2645 -0.1038,0-1|C -3.4769 0.7285 -0.0584,4-1|C 0.0287 -0.3334 0.0656,0-1,2-2,3-1|C 3.3379 0.7269 -0.311,1-1|H -2.3243 -0.7718 -1.0749,4-1|H -2.4578 -1.0062 0.6933,4-1|H -4.4382 0.226 -0.1977,5-1|H -3.4899 1.2573 0.9003,5-1|H -3.3584 1.4878 -0.8385,5-1|H 1.1194 1.4649 0.3445,3-1|H 3.4631 1.5521 0.3974,7-1|H 3.0474 1.1111 -1.2941,7-1|H 4.2942 0.2062 -0.4098,7-1',
  'N-methoxycarbamic acid methyl ester|C3H7NO3|12663380|3d|14|13|O 1.8414 -0.3584 0.1889|O -1.5033 0.765 0.0376|O -0.6569 -1.3678 -0.0701|N 0.7058 0.4697 0.2358,0-1|C -0.4966 -0.1581 0.0571,1-1,2-2,3-1|C 2.934 0.4057 -0.3029,0-1|C -2.8244 0.2439 -0.1463,1-1|H 0.8384 1.4726 0.3021,3-1|H 3.1696 1.2244 0.3846,5-1|H 2.7112 0.7992 -1.3,5-1|H 3.8066 -0.2493 -0.3746,5-1|H -3.5244 1.0837 -0.1418,6-1|H -3.082 -0.4326 0.6741,6-1|H -2.898 -0.2695 -1.1097,6-1',
  'N-methoxyformamide|C2H5NO2|542733|3d|10|9|O 0.8756 0.4124 0.2867|O -1.8261 0.6371 -0.0823|N 0.0567 -0.7157 0.0992,0-1|C 2.1667 0.1215 -0.2307,0-1|C -1.2729 -0.4554 -0.073,1-2,2-1|H 2.1074 -0.1321 -1.2941,3-1|H 2.6288 -0.6975 0.3298,3-1|H 2.7901 1.013 -0.1201,3-1|H 0.4926 -1.6303 0.0589,2-1|H -1.8381 -1.3898 -0.2218,4-1',
  'N-methoxyhydroxylamine|CH5NO2|19857337|3d|9|8|O -0.6049 -0.4519 0.4208|O 1.5321 0.4653 0.1566|N 0.5885 -0.4783 -0.4089,0-1,1-1|C -1.5157 0.4649 -0.1684,0-1|H -2.428 0.4766 0.4345,3-1|H -1.7773 0.1515 -1.1845,3-1|H -1.0969 1.4765 -0.1796,3-1|H 1.003 -1.3672 -0.1323,2-1|H 1.7695 0.9549 -0.6488,1-1',
  'N-methoxynitrous amide|CH4N2O2|12131258|3d|9|8|O -1.0934 0.5795 -0.0225|O 2.1354 -0.014 -0.1164|N 0.0868 -0.1698 -0.4186,0-1|N 1.0425 -0.0563 0.4577,1-2,2-1|C -2.1713 -0.3394 0.0998,0-1|H -3.0668 0.2193 0.3856,4-1|H -1.9622 -1.0803 0.8785,4-1|H -2.3639 -0.8373 -0.8561,4-1|H 0.3529 0.2855 -1.2902,2-1',
  'N-methoxypropionamide|C4H9NO2|19010321|3d|16|15|O 1.8856 0.3551 -0.1786|O -0.6063 1.3682 0.0532|N 0.7531 -0.4775 -0.2438,0-1|C -1.6055 -0.8322 -0.0521|C -2.9478 -0.1601 0.1734,3-1|C -0.455 0.1557 -0.0707,1-2,2-1,3-1|C 2.9759 -0.4091 0.3185,0-1|H -1.618 -1.3678 -1.0082,3-1|H -1.4236 -1.5638 0.7435,3-1|H -2.9645 0.3735 1.1294,4-1|H -3.1628 0.5645 -0.6189,4-1|H -3.75 -0.9043 0.1828,4-1|H 0.8956 -1.4803 -0.2989,2-1|H 3.8451 0.2485 0.4048,6-1|H 3.2217 -1.2213 -0.373,6-1|H 2.744 -0.8114 1.31,6-1',
  'N-methyl-2-(methylamino)acetamide|C4H10N2O|2463138|3d|17|16|O -0.6448 -1.407 0.0888|N 1.8446 -0.2945 -0.2353|N -1.6003 0.7074 -0.0117|C 0.7775 0.5331 0.3086,1-1|C -0.543 -0.1824 0.1104,0-2,2-1,3-1|C 3.1395 0.3546 -0.079,1-1|C -2.9733 0.2888 -0.1818,2-1|H 0.9095 0.7032 1.3832,3-1|H 0.7524 1.5019 -0.2032,3-1|H 1.8623 -1.1906 0.2516,1-1|H -1.4228 1.705 0.0589,2-1|H 3.3762 0.5294 0.9756,5-1|H 3.1724 1.3077 -0.6167,5-1|H 3.9212 -0.2865 -0.4979,5-1|H -3.4469 0.9509 -0.9105,6-1|H -3.4809 0.3839 0.7813,6-1|H -3.0278 -0.7465 -0.5268,6-1',
  'N-methyl-2-(methylamino)acetohydrazide|C4H11N3O|21909764|3d|19|18|O -0.206 1.6444 -0.0010|N -1.5233 -0.2523 6.0E-4|N 2.131 0.3507 -0.0012|N -1.566 -1.6448 -6.0E-4,1-1|C 0.9332 -0.4802 -0.0059,2-1|C -0.3001 0.4146 -0.0017,0-2,1-1,4-1|C -2.8023 0.4381 0.0041,1-1|C 3.3335 -0.4706 0.0057,2-1|H 0.9099 -1.1111 -0.9017,4-1|H 0.9092 -1.1092 0.8912,4-1|H 2.1375 0.9417 -0.8325,2-1|H -3.3656 0.1522 -0.8893,6-1|H -2.6632 1.5224 0.0042,6-1|H -3.3611 0.1515 0.9002,6-1|H 3.3784 -1.1002 0.9003,7-1|H 4.2163 0.1762 0.0144,7-1|H 3.3911 -1.1067 -0.8837,7-1|H -2.1028 -1.9328 0.8164,3-1|H -2.1045 -1.9314 -0.817,3-1',
  'N-methyl-2-[methyl(nitroso)amino]acetamide|C4H9N3O2|18730122|3d|18|17|O -1.0045 0.8475 1.0851|O 2.5825 1.2988 -0.1046|N 1.285 -0.3472 0.1367|N -2.2313 -0.2179 -0.5744|N 2.4465 0.0884 -0.3201,1-2,2-1|C 0.1652 -0.1575 -0.7742,2-1|C -1.0615 0.2148 0.033,0-2,3-1,5-1|C 1.3648 -1.7571 0.5471,2-1|C -3.5467 0.0302 -0.0287,3-1|H 0.3253 0.6922 -1.4542,5-1|H -0.0153 -1.0341 -1.4095,5-1|H 1.5915 -2.4248 -0.2937,7-1|H 0.4213 -2.0832 1.0004,7-1|H 2.1388 -1.8965 1.3123,7-1|H -2.1807 -0.7024 -1.4655,3-1|H -4.1488 -0.872 -0.1595,8-1|H -3.9979 0.854 -0.5873,8-1|H -3.4891 0.2908 1.0308,8-1',
  'N-methyl-2-nitro-acetamide|C3H6N2O3|12512111|3d|14|13|O -0.6128 -1.2263 0.4916|O 2.0241 0.939 0.8641|O 2.2618 -0.872 -0.3681|N -1.9011 0.5431 -0.2823|N 1.6665 0.1737 -0.0499,1-1,2-2|C 0.4447 0.5155 -0.793,4-1|C -0.719 -0.1625 -0.1148,0-2,3-1,5-1|C -3.1642 0.0894 0.2524,3-1|H 0.3458 1.6049 -0.7938,5-1|H 0.5479 0.1511 -1.8188,5-1|H -1.9017 1.3936 -0.8376,3-1|H -3.6816 -0.478 -0.5251,7-1|H -3.7586 0.9647 0.5246,7-1|H -3.009 -0.5449 1.1287,7-1',
  'N-methyl-2-ureido-acetamide|C4H9N3O2|262967|3d|18|17|O 1.1645 -1.2201 -0.7787|O -1.8086 1.4516 -0.2688|N -1.15 -0.6115 0.5838|N 2.2369 0.526 0.3182|N -3.1615 -0.3854 -0.525|C 0.1062 -0.2069 1.1423,2-1|C 1.1972 -0.3676 0.1052,0-2,3-1,5-1|C 3.4322 0.56 -0.4938,3-1|C -2.0169 0.2538 -0.0832,1-2,2-1,4-1|H 0.0362 0.8317 1.4807,5-1|H 0.3306 -0.853 1.9959,5-1|H -1.4154 -1.5887 0.6602,2-1|H 2.1892 1.1681 1.1037,3-1|H 3.6941 1.6049 -0.6762,7-1|H 3.2764 0.0424 -1.4433,7-1|H 4.2371 0.0743 0.0634,7-1|H -3.3157 -1.3747 -0.362,4-1|H -3.8842 0.119 -1.0274,4-1',
  'N-methyl-3-nitro-propionamide|C4H8N2O3|20577498|3d|17|16|O -1.6405 1.4177 0.0317|O 2.8655 -0.2337 -1.1412|O 2.9303 -0.3632 1.0573|N -2.3903 -0.7799 -0.0152|N 2.387 -0.0361 -0.0115,1-1,2-2|C -0.0168 -0.383 0.0316|C 1.0882 0.6567 0.0706,4-1,5-1|C -1.4185 0.2101 0.0206,0-2,3-1,5-1|C -3.8049 -0.4885 -0.0441,3-1|H 0.0838 -1.0099 -0.8642,5-1|H 0.0619 -1.0491 0.9006,5-1|H 1.0281 1.3526 -0.7729,6-1|H 1.0718 1.2377 0.9986,6-1|H -2.1084 -1.7556 0.0062,3-1|H -4.195 -0.5875 0.9719,8-1|H -4.2934 -1.2171 -0.6954,8-1|H -3.9888 0.5239 -0.4121,8-1',
  'N-methyl-N-(2-nitroethylamino)hydroxylamine|C3H9N3O3|18920808|3d|18|17|O 2.6862 -1.34 0.2132|O -2.9901 0.9082 0.6569|O -2.9049 -1.1521 -0.1193|N 1.1985 0.379 -0.494|N 2.2872 0.0481 0.3801,0-1,3-1|N -2.4591 0.0034 -0.0104,1-1,2-2|C -0.0487 0.0113 0.163,3-1|C -1.2231 0.3276 -0.7434,5-1,6-1|C 3.4541 0.8145 -0.0461,4-1|H -0.0554 -1.058 0.4143,6-1|H -0.1488 0.5657 1.106,6-1|H -1.2678 1.3887 -1.012,7-1|H -1.2138 -0.2686 -1.6622,7-1|H 1.2991 -0.1383 -1.3669,3-1|H 4.3079 0.5917 0.6036,8-1|H 3.2649 1.891 0.0381,8-1|H 3.7466 0.5942 -1.08,8-1|H 2.4876 -1.6704 1.1056,0-1',
  'N-methyl-N-(methylamino)formamide|C3H8N2O|12430552|3d|14|13|O 2.1911 -0.4744 0.1834|N -0.0061 0.2472 -0.1508|N -1.2717 -0.1457 -0.5954,1-1|C 0.1748 1.6514 0.1623,1-1|C -2.1063 -0.5981 0.5108,2-1|C 1.0182 -0.6804 -0.1103,0-2,1-1|H -1.1566 -0.8968 -1.2747,2-1|H -0.5049 1.935 0.9709,3-1|H -0.0435 2.2469 -0.7293,3-1|H 1.2035 1.8471 0.4772,3-1|H -2.2717 0.2017 1.2399,4-1|H -1.6652 -1.4596 1.0232,4-1|H -3.0857 -0.9003 0.127,4-1|H 0.6801 -1.693 -0.3892,5-1',
  'N-methyl-N-(methylamino)formamidine|C3H9N3|22898436|3d|15|14|N 0.1439 -0.5138 -0.1612|N 0.7555 0.6493 -0.6483,0-1|N -2.0138 0.5705 0.0053|C 0.9467 -1.6855 0.1363,0-1|C 1.3482 1.3778 0.4678,1-1|C -1.1806 -0.3983 0.2,0-1,2-2|H 1.4834 0.3902 -1.3131,1-1|H 0.3805 -2.6008 -0.0658,3-1|H 1.2404 -1.6873 1.1909,3-1|H 1.8541 -1.7176 -0.4765,3-1|H 0.5943 1.6748 1.2048,4-1|H 1.8132 2.2945 0.0916,4-1|H 2.1266 0.7938 0.9705,4-1|H -1.5448 -1.3041 0.7152,5-1|H -2.9274 0.3182 0.3984,2-1',
  'N-methyl-N-(methylcarbamoyl)carbamic acid amino ester|C4H9N3O3|145752|3d|19|18|O -2.3505 -0.3132 0.0025|O 2.2141 -1.2947 0.0105|O -0.9373 1.493 1.0E-4|N -0.0564 -0.6894 0.0077|N 1.673 0.9369 -0.0027|N -3.3853 0.7092 -0.0012,0-1|C 1.3474 -0.4154 0.0073,1-2,3-1,4-1|C -0.4391 -2.1038 -0.0184,3-1|C -1.1063 0.2749 0.0041,0-1,2-2,3-1|C 3.0404 1.4026 -0.0099,4-1|H 0.4226 -2.775 -0.0236,7-1|H -1.038 -2.292 -0.9154,7-1|H -1.0502 -2.3212 0.8636,7-1|H 0.9394 1.6352 0.0284,4-1|H 3.0445 2.4758 -0.2123,9-1|H 3.6058 0.872 -0.7805,9-1|H 3.4838 1.2041 0.9693,9-1|H -3.9271 0.4287 0.8149,5-1|H -3.9237 0.4264 -0.8186,5-1',
  'N-methyl-N-(methylcarbamoyl)formamide|C4H8N2O2|13611091|3d|16|15|O -0.8627 -1.4864 -0.4157|O 2.9281 -0.2605 0.2727|N 0.6553 0.2523 -0.0893|N -1.6686 0.5639 0.2375|C -0.641 -0.3098 -0.1121,0-2,2-1,3-1|C 0.8965 1.6686 -0.3667,2-1|C -3.0511 0.1444 0.2651,3-1|C 1.7435 -0.5724 0.2085,1-2,2-1|H 0.1488 2.0484 -1.0687,5-1|H 1.8978 1.8124 -0.782,5-1|H 0.8223 2.2182 0.5765,5-1|H -1.4445 1.4996 0.559,3-1|H -3.6845 1.0324 0.3215,6-1|H -3.2085 -0.4835 1.1459,6-1|H -3.2844 -0.4269 -0.6372,6-1|H 1.4331 -1.6111 0.4093,7-1',
  'N-methyl-N-(methylcarbamoylamino)formamide|C4H9N3O2|280928|3d|18|17|O 1.0085 0.4344 1.2594|O -3.1683 0.9216 0.011|N -1.2362 -0.3638 -0.1695|N 0.0432 -0.3913 -0.6826,2-1|N 2.315 -0.0754 -0.5917|C 1.1126 0.0271 0.1029,0-2,3-1,4-1|C -1.6706 -1.6107 0.4206,2-1|C 3.5943 0.2891 -0.0281,4-1|C -1.9984 0.7689 -0.3222,1-2,2-1|H 0.1495 -0.7216 -1.6356,3-1|H -2.6914 -1.5137 0.8004,6-1|H -1.0041 -1.8744 1.2471,6-1|H -1.6461 -2.3959 -0.3408,6-1|H 2.2977 -0.4538 -1.5337,4-1|H 4.1661 0.8229 -0.7908,7-1|H 4.1203 -0.6287 0.2458,7-1|H 3.4691 0.9203 0.855,7-1|H -1.4396 1.584 -0.813,8-1',
  'N-methyl-N-(methyleneamino)acetamide|C4H8N2O|20675091|3d|15|14|O -2.0319 -0.6976 -0.1316|N 0.2536 -0.3116 0.0923|N 1.2207 0.6547 0.2163,1-1|C -1.0833 0.0809 -0.0162,0-2,1-1|C 0.5738 -1.7319 0.0698,1-1|C -1.3349 1.5717 0.0156,3-1|C 2.402 0.4338 -0.2463,2-2|H 0.9073 -2.0011 -0.9364,4-1|H -0.3011 -2.3384 0.3201,4-1|H 1.3627 -1.9403 0.7984,4-1|H -0.8244 2.0571 -0.8209,5-1|H -2.4081 1.7634 -0.0744,5-1|H -0.9856 1.992 0.9628,5-1|H 3.177 1.2084 -0.1369,6-1|H 2.7037 -0.4894 -0.7667,6-1',
  'N-methyl-N-(nitrosocarbamoyl)acetamide|C4H7N3O3|3032054|3d|17|16|O -3.1105 -0.6669 -0.2138|O 0.4031 1.5185 0.5846|O 3.7601 -0.4021 -0.3825|N -0.7989 -0.4558 0.132|N 1.5562 -0.3374 -0.1222|N 2.8377 0.3477 -0.0471,2-2,4-1|C -2.0989 0.037 -0.1445,0-2,3-1|C -0.7052 -1.9048 0.3446,3-1|C 0.3879 0.3408 0.2174,1-2,3-1,4-1|C -2.2313 1.523 -0.3685,6-1|H 0.1132 -2.1405 1.0311,7-1|H -0.5194 -2.3805 -0.6233,7-1|H -1.635 -2.3031 0.7606,7-1|H -3.2383 1.7462 -0.7347,9-1|H -1.5178 1.8642 -1.1227,9-1|H -2.0827 2.0571 0.5732,9-1|H 1.5824 -1.2911 -0.4637,4-1',
  'N-methyl-N-(trihydroxymethyl)acetamide|C4H9NO4|19908717|3d|18|17|O 1.2435 0.914 1.1816|O 1.3023 0.9316 -1.1651|O 2.1896 -0.8613 0.0013|O -1.3527 1.5219 -4.0E-4|N -0.2 -0.5061 -1.0E-4|C 1.1532 0.1198 -6.0E-4,0-1,1-1,2-1,4-1|C -0.2906 -1.97 1.0E-4,4-1|C -1.3611 0.2877 -1.0E-4,3-2,4-1|C -2.6843 -0.4375 -0.0168,7-1|H 0.2109 -2.3437 -0.8979,6-1|H -1.3041 -2.3664 0.0099,6-1|H 0.2264 -2.3449 0.8888,6-1|H -2.799 -1.0457 0.8843,8-1|H -3.4956 0.2977 -0.0273,8-1|H -2.7763 -1.0472 -0.9195,8-1|H 2.1082 1.3566 1.1503,0-1|H 0.5193 0.7802 -1.7199,1-1|H 3.0301 -0.3737 -0.0158,2-1',
  'N-methyl-N-[(E)-2-nitrovinyl]formamide|C4H6N2O3|17844076|3d|15|14|O -3.5823 -0.4725 -1.0E-4|O 2.3182 -1.339 -6.0E-4|O 3.2828 0.641 2.0E-4|N -1.3264 0.17 1.0E-4|N 2.2861 -0.0984 -2.0E-4,1-1,2-2|C -1.5713 1.6052 -6.0E-4,3-1|C -0.0357 -0.2983 5.0E-4,3-1|C 1.0119 0.5224 4.0E-4,4-1,6-2|C -2.3832 -0.7304 2.0E-4,0-2,3-1|H -1.1418 2.0553 -0.9014,5-1|H -1.1421 2.0561 0.9001,5-1|H -2.6458 1.8126 -8.0E-4,5-1|H 0.0453 -1.3802 7.0E-4,6-1|H 1.0542 1.6006 1.0E-4,7-1|H -2.0482 -1.7815 8.0E-4,8-1',
  'N-methyl-N-[(E)-N\'-nitroamidino]acetamide|C4H8N4O3|24183867|3d|19|18|O 2.3391 -1.4795 0.3639|O -3.0469 -0.3047 0.997|O -3.0038 0.0601 -1.1508|N 1.0804 0.4882 0.1192|N -0.2916 -1.4732 -0.2316|N -1.2629 0.6804 0.0949|N -2.4826 0.1135 -0.026,1-1,2-2,5-1|C 2.263 -0.2944 0.0266,0-2,3-1|C 1.1392 1.9359 0.3418,3-1|C -0.2236 -0.1083 -0.0018,3-1,4-1,5-2|C 3.4897 0.3822 -0.5333,7-1|H 0.8716 2.4398 -0.5919,8-1|H 2.1378 2.2486 0.6549,8-1|H 0.4248 2.2244 1.1189,8-1|H 4.0502 0.8511 0.2793,10-1|H 4.1234 -0.3634 -1.0224,10-1|H 3.2159 1.1341 -1.278,10-1|H -1.1775 -1.9563 -0.3329,4-1|H 0.5407 -2.0449 -0.3182,4-1',
  'N-methyl-N-[1-[methyl(nitro)amino]ethyl]nitramide|C4H10N4O4|23618233|3d|22|21|O -3.1334 0.864 -0.2371|O 2.8958 0.8698 0.8602|O -2.177 0.035 1.5622|O 1.4118 1.8617 -0.4215|N -1.0148 0.1145 -0.3641|N 1.3967 -0.3911 -0.2827|N -2.188 0.34 0.364,0-1,2-2,4-1|N 1.9465 0.8593 0.0679,1-1,3-2,5-1|C 0.0474 -0.7107 0.2827,4-1,5-1|C -0.3539 -2.2018 0.2269,8-1|C -1.1829 -0.1368 -1.7993,4-1|C 2.3519 -1.5039 -0.2593,5-1|H 0.1194 -0.4526 1.3485,8-1|H -0.3256 -2.5991 -0.7935,9-1|H -1.3659 -2.3618 0.615,9-1|H 0.3109 -2.8111 0.8489,9-1|H -1.7598 -1.0498 -1.9841,10-1|H -0.2225 -0.229 -2.3172,10-1|H -1.7011 0.6979 -2.2859,10-1|H 1.9923 -2.3541 -0.8473,11-1|H 2.5649 -1.8371 0.7626,11-1|H 3.3006 -1.2128 -0.7274,11-1',
  'N-methyl-N-[2-[methyl(nitro)amino]ethyl]nitramide|C4H10N4O4|20123|3d|22|21|O -3.5092 0.6069 0.3764|O 3.5236 0.5752 -0.3729|O -1.6966 1.6632 -0.2915|O 1.7256 1.6659 0.2789|N -1.8074 -0.5726 -0.4998|N 1.7914 -0.5701 0.5027|N -2.3681 0.6425 -0.0995,0-1,2-2,4-1|N 2.3809 0.6329 0.097,1-1,3-2,5-1|C -0.3527 -0.5772 -0.6778,4-1|C 0.3435 -0.5476 0.6796,5-1,8-1|C -2.2458 -1.7553 0.2464,4-1|C 2.2149 -1.7637 -0.2396,5-1|H -0.1062 -1.4858 -1.2401,8-1|H -0.0337 0.2481 -1.3271,8-1|H 0.0296 0.3045 1.2955,9-1|H 0.0847 -1.4297 1.2776,9-1|H -3.3149 -1.9335 0.0782,10-1|H -2.0956 -1.6569 1.3274,10-1|H -1.7371 -2.6629 -0.0993,10-1|H 2.0762 -1.6637 -1.3221,11-1|H 1.6876 -2.6612 0.1048,11-1|H 3.2793 -1.9598 -0.0616,11-1',
  'N-methyl-N-[2-[methyl(nitroso)amino]ethyl]nitrous amide|C4H10N4O2|25806|3d|20|19|O 3.1603 1.1632 0.5572|O -3.0754 -1.2266 0.5442|N 1.8249 -0.2222 -0.3066|N -1.8733 0.2588 -0.3487|N 2.3324 0.2783 0.8052,0-2,2-1|N -2.2158 -0.3648 0.764,1-2,3-1|C 0.4172 -0.5937 -0.215,2-1|C -0.4654 0.6335 -0.4228,3-1,6-1|C 2.6118 -1.3649 -0.7911,2-1|C -2.7167 1.4385 -0.5864,3-1|H 0.1612 -1.3116 -1.008,6-1|H 0.222 -1.1076 0.7366,6-1|H -0.2307 1.404 0.3255,7-1|H -0.2493 1.0633 -1.4102,7-1|H 2.5589 -2.2229 -0.109,8-1|H 3.6678 -1.0956 -0.9211,8-1|H 2.2585 -1.6864 -1.7781,8-1|H -2.589 2.2044 0.1889,9-1|H -3.779 1.1661 -0.6273,9-1|H -2.4793 1.8906 -1.5566,9-1',
  'N-methyl-N-[[methyl(nitro)amino]methyl]nitramide|C3H8N4O4|25794|3d|19|18|O -3.4887 -0.2372 -0.1491|O 3.4848 -0.2479 0.2107|O -2.3311 1.3788 0.7927|O 2.3697 1.3474 -0.8143|N -1.2411 -0.3878 -0.087|N 1.2402 -0.3911 0.0713|N -2.429 0.3034 0.1904,0-1,2-2,4-1|N 2.4407 0.2879 -0.1808,1-1,3-2,5-1|C 0.0028 0.4217 -0.041,4-1,5-1|C -1.2868 -1.2515 -1.2758,4-1|C 1.2385 -1.2237 1.2828,5-1|H 0.0173 1.0418 -0.9475,8-1|H -0.0018 1.1063 0.8179,8-1|H -0.3705 -1.8417 -1.3842,9-1|H -1.4256 -0.664 -2.1906,9-1|H -2.0992 -1.9842 -1.2061,9-1|H 2.0589 -1.9508 1.2694,10-1|H 0.3249 -1.8217 1.3671,10-1|H 1.3324 -0.6116 2.1871,10-1',
  'N-methyl-N-methylazo-acetamide|C4H9N3O|100822|3d|17|16|O -2.5752 0.3627 1.0E-4|N -0.2501 0.3971 0|N 0.8921 -0.3652 -1.0E-4,1-1|N 1.9493 0.2959 -1.0E-4,2-2|C -1.4953 -0.2312 1.0E-4,0-2,1-1|C -0.1805 1.854 -1.0E-4,1-1|C -1.4667 -1.7426 -1.0E-4,4-1|C 3.1265 -0.5707 2.0E-4,3-1|H 0.3499 2.187 -0.8974,5-1|H 0.3502 2.1872 0.8969,5-1|H -1.1766 2.3045 1.0E-4,5-1|H -0.9577 -2.1087 -0.8961,6-1|H -0.9575 -2.1089 0.8956,6-1|H -2.4906 -2.1281 -1.0E-4,6-1|H 4.0295 0.0467 1.0E-4,7-1|H 3.1479 -1.2049 -0.8923,7-1|H 3.1478 -1.2044 0.893,7-1',
  'N-methyl-N-methylazo-hydroxylamine|C2H7N3O|18664196|3d|13|12|O 1.2223 1.3155 -0.0923|N 0.897 -0.0388 0.1374,0-1|N -0.3526 -0.5244 -0.0569,1-1|N -1.2291 0.3418 0.1337,2-2|C 2.0348 -0.9013 -0.039,1-1|C -2.5724 -0.1928 -0.0829,3-1|H 2.2856 -0.9576 -1.1021,4-1|H 1.7964 -1.9008 0.3351,4-1|H 2.8844 -0.5004 0.5209,4-1|H -2.7839 -1.0161 0.6075,5-1|H -2.6937 -0.5457 -1.1125,5-1|H -3.3083 0.5968 0.0944,5-1|H 1.8489 1.2525 -0.8322,0-1',
  'N-methyl-N-methylol-acetamide|C4H9NO2|21945671|3d|16|15|O -2.1314 0.6705 -0.601|O 2.0659 -0.4032 -0.2811|N -0.2172 -0.4545 0.1604|C -1.4479 0.2259 0.5611,0-1,2-1|C 1.0145 0.1814 -0.0085,1-2,2-1|C -0.3075 -1.9018 0.0132,2-1|C 1.0237 1.6816 0.156,4-1|H -2.0878 -0.4652 1.119,3-1|H -1.2275 1.0895 1.1928,3-1|H -0.5378 -2.3397 0.9888,5-1|H 0.6277 -2.3306 -0.3554,5-1|H -1.1089 -2.1357 -0.6938,5-1|H 0.8888 1.9414 1.2091,6-1|H 1.9884 2.0768 -0.1768,6-1|H 0.2427 2.1441 -0.4525,6-1|H -2.9449 1.1112 -0.3019,0-1',
  'N-methyl-N-methylol-carbamic acid methylol ester|C4H9NO4|20976829|3d|18|17|O -1.0034 0.2228 0.1546|O 1.7455 1.8793 -0.6679|O -0.2814 -1.8895 -0.3413|O -3.255 0.8884 0.0879|N 1.2519 -0.2348 0.2282|C 1.5186 1.167 0.5382,1-1,4-1|C 2.4116 -1.1047 0.091,4-1|C -0.034 -0.7314 -0.0108,0-1,2-2,4-1|C -2.3537 -0.1971 -0.08,0-1,3-1|H 0.668 1.6186 1.0561,5-1|H 2.403 1.2382 1.1792,5-1|H 3.0477 -0.7199 -0.7114,6-1|H 2.1196 -2.1305 -0.1475,6-1|H 2.9672 -1.1036 1.0332,6-1|H -2.4496 -0.5503 -1.1117,8-1|H -2.6291 -0.9994 0.6132,8-1|H 1.9303 2.8021 -0.4236,1-1|H -3.4668 0.9401 1.0354,3-1',
  'N-methyl-N-methylol-formamide|C3H7NO2|107853|3d|13|12|O 1.5625 1.2081 -0.453|O -1.8781 0.8234 -2.0E-4|N 0.0525 -0.5027 0.1081|C 0.9337 0.5328 0.6252,0-1,2-1|C 0.6127 -1.8239 -0.1274,2-1|C -1.2833 -0.2377 -0.1528,1-2,2-1|H 1.6943 0.0899 1.2748,3-1|H 0.3569 1.2659 1.1974,3-1|H -0.1369 -2.5044 -0.5401,4-1|H 0.9773 -2.226 0.8221,4-1|H 1.4437 -1.7338 -0.8325,4-1|H -1.8122 -1.1248 -0.5377,5-1|H 0.8593 1.4642 -1.0734,0-1',
  'N-methyl-N-methylol-nitramide|C2H6N2O3|119262|3d|13|12|O 2.0182 0.5337 0.6775|O -1.9775 -0.3761 0.3123|O -0.8851 1.5052 -0.0262|N 0.1254 -0.4514 -0.4745|N -0.9884 0.273 -0.048,1-1,2-2,3-1|C 1.3918 0.2846 -0.5776,0-1,3-1|C 0.3156 -1.7691 0.1365,3-1|H 2.0998 -0.2973 -1.1794,5-1|H 1.2788 1.2364 -1.1104,5-1|H -0.5561 -2.4137 -0.0249,6-1|H 0.4957 -1.6935 1.2148,6-1|H 1.1647 -2.2923 -0.3182,6-1|H 1.3706 1.0061 1.2273,0-1',
  'N-methyl-N-methylol-nitrous amide|C2H6N2O2|119111|3d|12|11|O 2.1146 -0.651 -0.2323|O -1.9337 -0.7607 -0.2862|N -0.1083 0.2861 -0.1717|N -1.3215 0.1291 0.3166,1-2,2-1|C 0.846 -0.6634 0.4222,0-1,2-1|C 0.4028 1.66 -0.0486,2-1|H 0.4713 -1.6914 0.3373,4-1|H 1.0116 -0.4529 1.4869,4-1|H 1.3596 1.7718 -0.5707,5-1|H 0.5409 1.9578 0.9981,5-1|H -0.2878 2.3721 -0.5172,5-1|H 2.6752 -1.3036 0.221,0-1',
  'N-methyl-N-nitro-carbamic acid ethyl ester|C4H8N2O4|14381973|3d|18|17|O 1.5197 0.3294 -4.0E-4|O 0.3377 -1.6177 -4.0E-4|O -2.1944 -1.3471 1.0E-4|O -3.0416 0.6975 0.0014|N -0.7701 0.4473 -5.0E-4|N -2.1129 -0.1164 0,2-1,3-2,4-1|C 2.7333 -0.432 5.0E-4,0-1|C 0.3503 -0.3889 -7.0E-4,0-1,1-2,4-1|C 3.9117 0.5184 8.0E-4,6-1|C -0.7338 1.9095 -9.0E-4,4-1|H 2.7669 -1.0633 0.8953,6-1|H 2.7678 -1.0638 -0.8939,6-1|H -1.2315 2.2857 0.8985,9-1|H -1.2334 2.2853 -0.8995,9-1|H 0.2915 2.2866 -0.0020,9-1|H 4.8573 -0.0309 0.0014,8-1|H 3.8814 1.1698 -0.8788,8-1|H 3.8806 1.1703 0.8801,8-1',
  'N-methyl-N-nitro-carbamic acid methyl ester|C3H6N2O4|231795|3d|15|14|O 1.8954 0.6138 0|O 0.9502 -1.4586 -3.0E-4|O -1.5962 -1.4872 -2.0E-4|O -2.6776 0.4437 0.0013|N -0.3924 0.462 -4.0E-4|N -1.6598 -0.2556 -2.0E-4,2-1,3-2,4-1|C -0.5281 1.9184 -7.0E-4,4-1|C 0.8184 -0.2368 -6.0E-4,0-1,1-2,4-1|C 3.1899 2.0E-4 0.0010,0-1|H -1.0667 2.2334 0.8987,6-1|H -1.0683 2.233 -0.8993,6-1|H 0.4457 2.4135 -0.0017,6-1|H 3.3212 -0.6072 -0.8995,8-1|H 3.32 -0.607 0.9017,8-1|H 3.9415 0.7941 0.0013,8-1',
  'N-methyl-N-nitro-nitramide|CH3N3O4|141195|3d|11|10|O 2.1612 -0.4974 0.3322|O -2.2539 -0.3976 -0.0862|O 1.2514 1.3963 -0.3323|O -1.1158 1.4291 0.357|N -0.0123 -0.4589 -0.257|N 1.2093 0.1907 -0.0561,0-1,2-2,4-1|N -1.1993 0.2396 0.0273,1-1,3-2,4-1|C -0.0407 -1.9018 0.0152,4-1|H 0.8166 -2.4134 -0.4389,7-1|H -0.9222 -2.3851 -0.422,7-1|H -0.0357 -2.1019 1.0928,7-1',
  'N-methyl-N-nitroso-acetamide|C3H6N2O2|23898|3d|13|12|O -2.0297 -0.7772 -3.0E-4|O 2.4307 0.3531 0|N 0.2354 -0.2764 -1.0E-4|N 1.2745 0.7894 -5.0E-4,1-2,2-1|C -1.1176 0.0531 -5.0E-4,0-2,2-1|C 0.6584 -1.6698 6.0E-4,2-1|C -1.4517 1.5277 7.0E-4,4-1|H 1.2562 -1.8616 0.8968,5-1|H 1.2566 -1.8623 -0.8952,5-1|H -0.1986 -2.3484 7.0E-4,5-1|H -2.5386 1.6547 3.0E-4,6-1|H -1.0502 2.0061 0.8982,6-1|H -1.0494 2.0077 -0.8956,6-1',
  'N-methyl-N-nitroso-carbamic acid ethyl ester|C4H8N2O3|12001|3d|17|16|O 1.076 0.2862 -5.0E-4|O 0.4503 -1.9158 0|O -2.5851 1.5374 1.0E-4|N -1.165 -0.2494 -3.0E-4|N -1.3902 1.2221 -1.0E-4,2-2,3-1|C 2.449 -0.1216 4.0E-4,0-1|C 3.3293 1.11 4.0E-4,5-1|C 0.1472 -0.7239 -7.0E-4,0-1,1-2,3-1|C -2.3116 -1.1449 7.0E-4,3-1|H 2.6509 -0.7208 0.8952,5-1|H 2.6518 -0.7214 -0.8938,5-1|H 4.3876 0.8344 0.0011,6-1|H 3.1256 1.7292 -0.8794,6-1|H 3.1246 1.7298 0.8795,6-1|H -2.9102 -0.9597 0.8976,8-1|H -1.9925 -2.1905 4.0E-4,8-1|H -2.9118 -0.9598 -0.895,8-1',
  'N-methyl-N-nitroso-carbamic acid methyl ester|C3H6N2O3|82419|3d|14|13|O 1.2964 -0.8522 3.0E-4|O 1.3588 1.4361 0|O -2.5713 -0.9498 -2.0E-4|N -0.6813 0.3297 4.0E-4|N -1.3368 -1.0067 0,2-2,3-1|C -1.5072 1.5275 -5.0E-4,3-1|C 0.7128 0.3897 6.0E-4,0-1,1-2,3-1|C 2.7286 -0.8742 -7.0E-4,0-1|H -2.1337 1.5302 -0.8974,5-1|H -0.8896 2.4297 -1.0E-4,5-1|H -2.1354 1.5303 0.8952,5-1|H 3.0519 -1.9186 -7.0E-4,7-1|H 3.115 -0.387 0.8995,7-1|H 3.1137 -0.3872 -0.9015,7-1',
  'N-methyl-N-nitroso-formamide|C2H4N2O2|96148|3d|10|9|O -2.337 -0.1035 0|O 2.2698 -0.0512 0|N -0.0036 0.0349 0|N 1.2515 -0.7511 0,1-2,2-1|C 0.0419 1.4861 0,2-1|C -1.2226 -0.6152 0,0-2,2-1|H -0.9622 1.9191 -3.0E-4,4-1|H 0.5709 1.827 -0.8952,4-1|H 0.5704 1.8269 0.8955,4-1|H -1.104 -1.7123 -1.0E-4,5-1',
  'N-methyl-N-nitroso-propan-1-amine oxide|C4H10N2O2|21117290|3d|18|17|O -0.6417 0.4331 -1.3968|O -2.183 -1.2183 0.0811|N -0.5594 0.3892 -0.0285,0-1|N -1.0184 -0.9722 0.4208,1-2,2-1|C 0.8443 0.5875 0.4048,2-1|C 1.7801 -0.4156 -0.2499,4-1|C -1.4481 1.4482 0.574,2-1|C 3.2261 -0.252 0.1945,5-1|H 0.8633 0.5064 1.4984,4-1|H 1.1178 1.6099 0.1172,4-1|H 1.746 -0.3149 -1.3412,5-1|H 1.4764 -1.4442 -0.0256,5-1|H -2.463 1.3013 0.194,6-1|H -1.4077 1.3493 1.6622,6-1|H -1.0639 2.4192 0.2489,6-1|H 3.3205 -0.3947 1.2757,7-1|H 3.8635 -0.9893 -0.3036,7-1|H 3.6004 0.746 -0.0548,7-1',
  'N-methyl-N-nitroso-propionamide|C4H8N2O2|85396|3d|16|15|O -1.2797 -1.4673 -0.0031|O 2.6159 0.9713 0.0018|N 0.7267 -0.3122 3.0E-4|N 1.3814 1.0247 -0.0013,1-2,2-1|C -1.417 0.9322 -0.0074|C -0.6668 -0.3969 -0.0029,0-2,2-1,4-1|C -2.9263 0.7511 0.0087,4-1|C 1.5658 -1.5029 0.0038,2-1|H -1.1367 1.4936 -0.9054,4-1|H -1.1219 1.5092 0.876,4-1|H -3.2647 0.1913 -0.8694,6-1|H -3.2472 0.2035 0.901,6-1|H -3.4265 1.7245 0.0068,6-1|H 0.9602 -2.413 0.0048,7-1|H 2.1919 -1.4974 0.901,7-1|H 2.1943 -1.5008 -0.8917,7-1',
  'N-methyl-N-propargyl-hydroxylamine|C4H7NO|17841128|3d|13|12|O -0.8908 1.3255 0.2096|N -0.9183 -0.0049 -0.374,0-1|C 0.0956 -0.7505 0.3638,1-1|C -2.2559 -0.5072 -0.0797,1-1|C 1.435 -0.2395 0.0622,2-1|C 2.5344 0.1766 -0.1818,4-3|H -0.082 -0.7087 1.4462,2-1|H 0.055 -1.8073 0.0728,2-1|H -3.0061 0.0922 -0.6071,3-1|H -2.4887 -0.4805 0.9911,3-1|H -2.3649 -1.5385 -0.4324,3-1|H -0.7047 1.8481 -0.5891,0-1|H 3.5095 0.5459 -0.3983,5-1',
  'N-methyl-N-propyl-hydroxylamine|C4H11NO|14670485|3d|17|16|O 1.2083 -1.2742 0.2416|N 1.019 0.028 -0.3749,0-1|C -0.2354 0.5198 0.1823,1-1|C -1.4083 -0.3019 -0.3465,2-1|C -2.7325 0.2052 0.2037,3-1|C 2.1489 0.8232 0.0938,1-1|H -0.2242 0.4944 1.2801,2-1|H -0.3805 1.5658 -0.1161,2-1|H -1.4363 -0.2552 -1.442,3-1|H -1.3031 -1.3579 -0.0712,3-1|H -2.7545 0.1393 1.2962,4-1|H -2.9027 1.2482 -0.0817,4-1|H -3.5603 -0.3933 -0.1892,4-1|H 2.218 0.8507 1.1875,5-1|H 2.0733 1.852 -0.2747,5-1|H 3.0856 0.4113 -0.2975,5-1|H 1.2619 -1.8247 -0.5582,0-1',
  'N-methyl-N-propyl-nitrous amide|C4H10N2O|13545|3d|17|16|O 1.93 1.3428 -0.2195|N 0.6932 -0.3692 -0.2011|N 1.1547 0.6752 0.4756,0-2,1-1|C -0.6795 -0.7192 0.0747,1-1|C -1.6003 0.4709 -0.1732,3-1|C -3.068 0.1405 0.0606,4-1|C 1.57 -1.541 -0.017,1-1|H -0.8064 -1.0688 1.1088,3-1|H -0.9951 -1.5409 -0.5813,3-1|H -1.4846 0.8245 -1.2057,4-1|H -1.3485 1.312 0.4843,4-1|H -3.3985 -0.663 -0.6053,5-1|H -3.237 -0.1778 1.0942,5-1|H -3.6911 1.0196 -0.1317,5-1|H 2.6014 -1.317 -0.3171,6-1|H 1.238 -2.3697 -0.6533,6-1|H 1.581 -1.8898 1.0233,6-1',
  'N-methyl-N-vinyl-formamide|C4H7NO|76121|3d|13|12|O -2.3467 -0.1086 -3.0E-4|N -0.0060 0.0421 2.0E-4|C 0.0584 1.4966 1.0E-4,1-1|C 1.1565 -0.6887 4.0E-4,1-1|C -1.2293 -0.6144 0,0-2,1-1|C 2.3672 -0.127 -5.0E-4,3-2|H 0.5716 1.8465 -0.9013,2-1|H 0.5724 1.8466 0.9012,2-1|H -0.9483 1.9261 5.0E-4,2-1|H 1.062 -1.7697 0.0010,3-1|H -1.1211 -1.7124 1.0E-4,4-1|H 3.2469 -0.7641 -5.0E-4,5-1|H 2.5505 0.9404 -0.0014,5-1',
  'N-methyl-N-vinyl-nitrous amide|C3H6N2O|20678|3d|12|11|O 2.2282 0.08 9.0E-4|N 0.0542 -0.0317 -0.0055|N 1.1777 0.7319 0.0033,0-2,1-1|C 0.0635 -1.5004 6.0E-4,1-1|C -1.1492 0.6259 -0.0034,1-1|C -2.3743 0.0943 0.0040,4-2|H -0.4203 -1.8832 0.9067,3-1|H 1.0731 -1.925 -0.0233,3-1|H -0.4622 -1.8924 -0.8778,3-1|H -1.0631 1.7105 -0.0077,4-1|H -3.2449 0.7424 0.0051,5-1|H -2.555 -0.9741 0.0097,5-1',
  'N-methylacetamide|C3H7NO|6582|3d|12|11|O -0.5447 1.3323 -0.0013|N 0.6985 -0.6359 0.0058|C -0.4701 0.1063 0.0070,0-2,1-1|C 2.0143 -0.0386 -0.0057,1-1|C -1.698 -0.7641 -0.0059,2-1|H 0.6423 -1.65 -0.0141,1-1|H 2.6279 -0.5471 0.7418,3-1|H 1.9657 1.0301 0.2163,3-1|H 2.4489 -0.1908 -0.9966,3-1|H -2.58 -0.1596 0.2234,4-1|H -1.8162 -1.2127 -0.9959,4-1|H -1.6122 -1.5549 0.7449,4-1',
  'N-methylacetimidic acid methyl ester|C4H9NO|520780|3d|15|14|O 1.3306 -0.426 2.0E-4|N -0.6374 0.8207 -3.0E-4|C -0.0281 -0.3144 -3.0E-4,0-1,1-2|C -0.6668 -1.6733 0,2-1|C 2.0945 0.788 1.0E-4,0-1|C -2.0928 0.8051 3.0E-4,1-1|H -1.285 -1.7921 -0.8936,3-1|H 0.0931 -2.4606 -0.0023,3-1|H -1.281 -1.7933 0.8963,3-1|H 3.1543 0.5198 1.0E-4,4-1|H 1.8809 1.3703 0.9014,4-1|H 1.8809 1.3701 -0.9014,4-1|H -2.4914 0.3199 -0.8965,5-1|H -2.4585 1.8368 0.0017,5-1|H -2.4908 0.3177 0.896,5-1',
  'N-methylacetimidoyl chloride|C3H6ClN|11274966|3d|11|10|Cl 1.9246 0.6825 4.0E-4|N -0.6508 0.7505 -3.0E-4|C 0.3373 -1.5403 1.0E-4|C 0.3645 -0.04 -6.0E-4,0-1,1-2,2-1|C -1.9756 0.1473 4.0E-4,1-1|H -0.1814 -1.8978 0.8938,2-1|H -0.1888 -1.8987 -0.8889,2-1|H 1.3472 -1.9592 -0.0040,2-1|H -2.1418 -0.4605 0.8955,4-1|H -2.144 -0.4568 -0.8969,4-1|H -2.7275 0.9427 0.0030,4-1',
  'N-methylacetohydrazide|C3H8N2O|19051|3d|14|13|O 1.1943 1.3068 -2.0E-4|N -0.6705 -0.066 -1.0E-4|N -1.1486 -1.3745 -3.0E-4,1-1|C 0.6962 0.1787 -3.0E-4,0-2,1-1|C -1.6655 0.9929 4.0E-4,1-1|C 1.5942 -1.0378 5.0E-4,3-1|H -2.2884 0.8992 -0.8942,4-1|H -1.1896 1.9771 7.0E-4,4-1|H -2.2881 0.8986 0.8953,4-1|H 2.6406 -0.7177 3.0E-4,5-1|H 1.4182 -1.639 -0.8958,5-1|H 1.4182 -1.6378 0.8977,5-1|H -1.7492 -1.4783 0.8165,2-1|H -1.7496 -1.4779 -0.8169,2-1',
  'N-methylacrylamide|C4H7NO|14471|3d|13|12|O -0.0071 -1.366 3.0E-4|N -1.1489 0.6574 -9.0E-4|C -2.4837 0.1042 7.0E-4,1-1|C -0.0167 -0.1392 -9.0E-4,0-2,1-1|C 1.2307 0.6709 0.0012,3-1|C 2.4258 0.0727 -3.0E-4,4-2|H -1.0602 1.669 0.0257,1-1|H -2.4926 -0.8913 -0.4502,2-1|H -3.1364 0.7753 -0.5624,2-1|H -2.8276 0.0418 1.0361,2-1|H 1.1609 1.7531 0.0030,4-1|H 3.3313 0.6704 8.0E-4,5-1|H 2.5396 -1.0056 -0.0026,5-1',
  'N-methylcarbamic acid (dichloromethyleneamino) ester|C3H4Cl2N2O2|12340402|3d|13|12|Cl 3.4847 0.9628 7.0E-4|Cl 2.3645 -1.7404 -2.0E-4|O -0.1001 -0.4175 0|O -1.4303 1.4625 -4.0E-4|N -2.3284 -0.6751 5.0E-4|N 0.937 0.5245 -3.0E-4,2-1|C -3.7267 -0.3116 -1.0E-4,4-1|C -1.2981 0.2424 3.0E-4,2-1,3-2,4-1|C 2.0974 -0.0476 -5.0E-4,0-1,1-1,5-2|H -2.0909 -1.6623 0,4-1|H -4.1879 -0.732 -0.8971,6-1|H -3.8563 0.7731 0.0104,6-1|H -4.1933 -0.7497 0.8855,6-1',
  'N-methylcarbamic acid (methylcarbamoylamino) ester|C4H9N3O3|12480934|3d|19|18|O -0.5843 -0.4566 -7.0E-4|O 1.911 -1.4656 8.0E-4|O -1.8502 1.4626 7.0E-4|N 2.8106 0.6723 -0.0013|N 0.5383 0.3898 -5.0E-4,0-1|N -2.8214 -0.6443 2.0E-4|C 1.7639 -0.2438 -0.0016,1-2,3-1,4-1|C 4.2013 0.282 0.0019,3-1|C -1.762 0.2387 4.0E-4,0-1,2-2,5-1|C -4.2071 -0.235 1.0E-4,5-1|H 2.588 1.662 -0.0434,3-1|H 0.3893 1.3924 -0.0013,4-1|H -2.6164 -1.6387 -0.0014,5-1|H 4.7633 1.0121 0.5889,7-1|H 4.5606 0.2868 -1.0301,7-1|H 4.3239 -0.7162 0.4294,7-1|H -4.6878 -0.6588 0.8851,9-1|H -4.6818 -0.6388 -0.8975,9-1|H -4.3007 0.8533 0.012,9-1',
  'N-methylcarbamic acid (methyleneamino) ester|C3H6N2O2|21395282|3d|13|12|O 0.7081 0.5655 0|O -0.5075 -1.3917 2.0E-4|N -1.533 0.687 -8.0E-4|N 1.8008 -0.3123 -3.0E-4,0-1|C -2.9042 0.2325 0.0012,2-1|C -0.4483 -0.1659 -0.0011,0-1,1-2,2-1|C 2.8842 0.3848 8.0E-4,3-2|H -1.3585 1.6872 0.0045,2-1|H -3.4174 0.6928 -0.8466,4-1|H -3.3721 0.5655 0.9308,4-1|H -2.9642 -0.8556 -0.0747,4-1|H 3.8618 -0.1211 8.0E-4,6-1|H 2.8916 1.488 0.0017,6-1',
  'N-methylcarbamic acid 1-hydroxyethyl ester|C4H9NO3|21270273|3d|17|16|O -0.3762 -0.5712 -0.1436|O -2.0382 1.0066 -0.7628|O 0.8248 1.2202 0.6459|N 1.8624 -0.6358 -0.2813|C -1.6096 0.0737 0.2221,0-1,1-1|C -2.6718 -1.0063 0.3372,4-1|C 0.7765 0.1116 0.1233,0-1,2-2,3-1|C 3.2321 -0.1988 -0.1408,3-1|H -1.5153 0.581 1.1901,4-1|H -2.7973 -1.5277 -0.6186,5-1|H -2.3899 -1.7552 1.084,5-1|H -3.6418 -0.5757 0.6048,5-1|H 1.69 -1.5438 -0.7016,3-1|H 3.6853 -0.1729 -1.1347,7-1|H 3.7607 -0.9275 0.4786,7-1|H 3.2896 0.7905 0.3192,7-1|H -1.5865 1.8468 -0.5753,1-1',
  'N-methylcarbamic acid 2-aminoethyl ester|C4H10N2O2|22113214|3d|18|17|O 0.1369 -0.4908 0.0020|O -1.1363 1.4207 0.0015|N 3.7685 0.156 -0.0091|N -2.0989 -0.6901 -0.0017|C 1.3255 0.3079 0.0046,0-1|C 2.534 -0.6145 0.0057,2-1,4-1|C -1.0436 0.1976 7.0E-4,0-1,1-2,3-1|C -3.4861 -0.2869 -0.0036,3-1|H 1.3328 0.9434 -0.8894,4-1|H 1.3296 0.9432 0.8987,4-1|H 2.5068 -1.2654 0.8871,5-1|H 2.4989 -1.2744 -0.8683,5-1|H 4.5644 -0.4783 0.044,2-1|H 3.8167 0.7449 0.8213,2-1|H -1.8893 -1.6836 -0.0023,3-1|H -3.9638 -0.7042 0.8862,7-1|H -3.9605 -0.7013 -0.8964,7-1|H -3.5845 0.8012 -0.0020,7-1',
  'N-methylcarbamic acid 2-hydroxyethyl ester|C4H9NO3|285221|3d|17|16|O 0.1415 0.4963 -0.0023|O 3.7232 -0.1696 0.0108|O -1.1251 -1.4195 -0.0019|N -2.0949 0.6879 0.0021|C 1.3328 -0.2984 -0.0054,0-1|C 2.54 0.6196 -0.0066,1-1,4-1|C -1.0366 -0.1962 -8.0E-4,0-1,2-2,3-1|C -3.4809 0.2799 0.0042,3-1|H 1.3534 -0.9424 0.8821,4-1|H 1.3507 -0.9415 -0.8935,4-1|H 2.5306 1.2735 0.8716,5-1|H 2.5429 1.2548 -0.8986,5-1|H -1.8887 1.6822 0.0026,3-1|H -3.5755 -0.8085 0.0044,7-1|H -3.9596 0.6941 -0.8864,7-1|H -3.9569 0.6942 0.8963,7-1|H 4.4757 0.4462 0.0095,1-1',
  'N-methylcarbamic acid 2-ketoethyl ester|C4H7NO3|21659832|3d|15|14|O 0.33 0.1979 -0.0011|O -1.2705 -1.4494 0.0016|O 2.9241 1.0346 0.0023|N -1.8319 0.8016 -8.0E-4|C 1.3529 -0.8042 -5.0E-4,0-1|C -0.9562 -0.2637 1.0E-4,0-1,1-2,3-1|C -3.2695 0.6581 1.0E-4,3-1|C 2.7211 -0.1749 -0.0017,2-2,4-1|H 1.2662 -1.424 -0.8988,4-1|H 1.2671 -1.4226 0.8989,4-1|H -1.4447 1.7402 -0.0022,3-1|H -3.6621 1.1521 -0.8919,6-1|H -3.6613 1.1554 0.8907,6-1|H -3.5647 -0.3938 0.0021,6-1|H 3.5644 -0.8864 -0.0051,7-1',
  'N-methylcarbamic acid [(E)-2-ketoethylideneamino] ester|C4H6N2O3|21623452|3d|15|14|O 0.3332 -0.5666 -5.0E-4|O 1.5586 1.384 3.0E-4|O -4.174 -0.3012 0.0015|N 2.5729 -0.7007 -3.0E-4|N -0.7545 0.3171 -9.0E-4,0-1|C 3.9488 -0.2602 0.0014,3-1|C 1.4936 0.1585 -7.0E-4,0-1,1-2,3-1|C -1.8376 -0.3756 -7.0E-4,4-2|C -3.1409 0.3448 -1.0E-4,2-2,7-1|H 2.3903 -1.6996 2.0E-4,3-1|H 4.4399 -0.6727 -0.8832,5-1|H 4.4315 -0.6536 0.8992,5-1|H 4.0182 0.83 -0.0098,5-1|H -1.8896 -1.4772 -2.0E-4,7-1|H -3.0828 1.4445 -4.0E-4,8-1',
  'N-methylcarbamic acid [(E)-ethylideneamino] ester|C4H8N2O2|20542337|3d|16|15|O -0.1617 -0.6053 1.0E-4|O 0.9944 1.3872 -1.0E-4|N 2.0816 -0.6605 4.0E-4|N -1.2798 0.24 3.0E-4,0-1|C 3.4407 -0.1705 -8.0E-4,2-1|C 0.9724 0.1601 7.0E-4,0-1,1-2,2-1|C -3.7026 0.1381 -4.0E-4|C -2.345 -0.4892 -3.0E-4,3-2,6-1|H 1.9349 -1.6652 -5.0E-4,2-1|H 3.937 -0.5447 -0.8995,4-1|H 3.9468 -0.5666 0.8829,4-1|H 3.4709 0.9214 0.0123,4-1|H -4.2463 -0.1956 0.8871,6-1|H -4.2456 -0.1943 -0.8888,6-1|H -3.6312 1.2284 4.0E-4,6-1|H -2.3032 -1.5928 -9.0E-4,7-1',
  'N-methylcarbamic acid acetamido ester|C4H8N2O3|59886|3d|17|16|O -0.1248 0.4294 0.3428|O 2.3404 1.3583 -0.2699|O -1.366 -1.4272 -0.2032|N -2.3422 0.6588 0.076|N 0.9934 -0.4236 0.3306,0-1|C 2.1804 0.1653 -0.0219,1-2,4-1|C -1.287 -0.2289 0.0481,0-1,2-2,3-1|C -3.7114 0.2848 -0.1934,3-1|C 3.3172 -0.8167 -0.1091,5-1|H -2.146 1.6303 0.2967,3-1|H 0.8344 -1.4158 0.4687,4-1|H -4.0599 0.8626 -1.0528,7-1|H -4.3133 0.5404 0.6819,7-1|H -3.7983 -0.7835 -0.4047,7-1|H 3.4566 -1.1099 -1.153,8-1|H 3.1213 -1.7101 0.4907,8-1|H 4.2309 -0.3452 0.2631,8-1',
  'N-methylcarbamic acid amidino ester|C3H7N3O2|21326477|3d|15|14|O 0.4033 -0.6607 -9.0E-4|O -0.7592 1.342 -8.0E-4|N -1.8348 -0.7036 7.0E-4|N 2.6352 -1.0133 0|N 1.8304 1.205 0.0012|C -3.1922 -0.2093 9.0E-4,2-1|C -0.7234 0.1163 -0.0015,0-1,1-2,2-1|C 1.6407 -0.0764 4.0E-4,0-1,3-1,4-2|H -1.6899 -1.7085 0.016,2-1|H -3.6279 -0.4105 0.9827,5-1|H -3.7541 -0.7522 -0.763,5-1|H -3.2245 0.8631 -0.2051,5-1|H 3.6136 -0.7464 0,3-1|H 2.4232 -2.0051 -0.0016,3-1|H 2.8396 1.3897 0.0018,4-1',
  'N-methylcarbamic acid amino ester|C2H6N2O2|147150|3d|12|11|O 1.0952 0.7694 5.0E-4|O 0.1209 -1.3217 0|N -1.1432 0.6201 -7.0E-4|N 2.3428 0.0211 2.0E-4,0-1|C -2.4517 0.0082 7.0E-4,2-1|C 0.036 -0.0972 -9.0E-4,0-1,1-2,2-1|H -1.0883 1.6339 0.0032,2-1|H -3.0068 0.3879 -0.8604,4-1|H -2.9646 0.3027 0.9196,4-1|H -2.383 -1.0808 -0.0526,4-1|H 2.8006 0.4217 0.8176,3-1|H 2.8014 0.4235 -0.8158,3-1',
  'N-methylcarbamic acid carbamoyl ester|C3H6N2O3|21664017|3d|14|13|O -0.4073 -0.6712 -8.0E-4|O 0.7494 1.3315 -2.0E-4|O -1.824 1.162 5.0E-4|N 1.8347 -0.7091 3.0E-4|N -2.6287 -0.9845 5.0E-4|C 3.1796 -0.1861 6.0E-4,3-1|C 0.7193 0.105 -9.0E-4,0-1,1-2,3-1|C -1.623 -0.0477 -2.0E-4,0-1,2-2,4-1|H 1.7021 -1.7153 -0.0266,3-1|H 3.4891 -0.0307 -1.036,5-1|H 3.8367 -0.9184 0.4753,5-1|H 3.2228 0.7624 0.5421,5-1|H -3.6055 -0.7109 0.0014,4-1|H -2.4251 -1.9783 3.0E-4,4-1',
  'N-methylcarbamic acid chloromethyl ester|C3H6ClNO2|23313294|3d|13|12|Cl -3.2793 -0.5378 -0.0164|O -0.671 -0.4105 0.0138|O 0.7085 1.4257 -0.0074|N 1.5499 -0.7359 0.0025|C 2.956 -0.406 -0.0077,3-1|C 0.5462 0.2098 0.0031,1-1,2-2,3-1|C -1.8103 0.4547 0.0121,0-1,1-1|H 1.2867 -1.7165 0.0092,3-1|H 3.4014 -0.8398 -0.9063,4-1|H 3.4175 -0.8532 0.8761,4-1|H 3.1126 0.6752 -0.0011,4-1|H -1.8088 1.087 -0.8807,6-1|H -1.826 1.0632 0.9212,6-1',
  'N-methylcarbamic acid ethyl ester|C4H9NO2|7752|3d|16|15|O 0.689 0.4498 0|O -0.64 -1.4234 0|N -1.54 0.7149 0|C 1.8535 -0.3837 0,0-1|C 3.0875 0.4933 0,3-1|C -0.5113 -0.2036 0,0-1,1-2,2-1|C -2.9386 0.3526 0,2-1|H 1.8491 -1.0166 0.8943,3-1|H 1.8491 -1.0165 -0.8945,3-1|H 3.9978 -0.1125 0,4-1|H 3.0966 1.1457 -0.8794,4-1|H 3.0966 1.1456 0.8795,4-1|H -1.3012 1.7018 -3.0E-4,2-1|H -3.0689 -0.7321 0.0021,6-1|H -3.4016 0.7805 -0.8924,6-1|H -3.4025 0.7841 0.8903,6-1',
  'N-methylcarbamic acid methyl ester|C3H7NO2|81151|3d|13|12|O 1.106 0.713 0|O 0.085 -1.3444 0|N -1.137 0.6276 0|C -2.4622 0.0519 0,2-1|C 0.0221 -0.1194 0,0-1,1-2,2-1|C 2.3861 0.0712 0,0-1|H -1.055 1.6396 -1.0E-4,2-1|H -2.4219 -1.0398 8.0E-4,3-1|H -2.9866 0.4036 -0.8917,3-1|H -2.9872 0.4048 0.891,3-1|H 2.5032 -0.5394 -0.9004,5-1|H 2.5032 -0.5394 0.9003,5-1|H 3.1554 0.8478 0,5-1',
  'N-methylcarbamic acid nitroso ester|C2H4N2O3|18970194|3d|11|10|O 0.6953 0.5638 0|O -0.5477 -1.388 -1.0E-4|O 2.9605 0.3711 -5.0E-4|N -1.5454 0.6985 4.0E-4|N 1.814 -0.315 2.0E-4,0-1,2-2|C -2.9112 0.2321 -7.0E-4,3-1|C -0.4655 -0.1626 7.0E-4,0-1,1-2,3-1|H -1.3704 1.6983 -0.0266,3-1|H -3.223 0.081 -1.0372,5-1|H -3.539 0.995 0.4654,5-1|H -2.9955 -0.7092 0.5483,5-1',
  'N-methylcarbamoyl chloride|C2H4ClNO|80931|3d|9|8|Cl -1.927 -0.7217 -0.0010|O -0.3523 1.3996 -3.0E-4|N 0.673 -0.6662 0.0011|C 2.0343 -0.1845 -0.0011,2-1|C -0.428 0.1728 0.0013,0-1,1-2,2-1|H 0.5147 -1.6688 0.0282,2-1|H 2.6575 -0.9105 -0.5283,3-1|H 2.3692 -0.0969 1.0354,3-1|H 2.0983 0.79 -0.4915,3-1',
  'N-methyleneacetamide|C3H5NO|13050062|3d|10|9|O -0.4975 -1.3304 4.0E-4|N 0.7288 0.6561 5.0E-4|C -1.6659 0.7457 1.0E-4|C -0.4215 -0.103 -8.0E-4,0-2,1-1,2-1|C 1.8561 0.0317 -2.0E-4,1-2|H -1.6814 1.3791 -0.8908,2-1|H -2.5512 0.1035 -0.0090,2-1|H -1.689 1.3653 0.9006,2-1|H 2.7942 0.6086 9.0E-4,4-1|H 1.9539 -1.067 -0.0017,4-1',
  'N-methyleneacetamidine|C3H6N2|17915164|3d|11|10|N -0.805 0.3942 0.4524|N 0.6636 -1.3446 -0.0159|C 1.4946 0.9386 -0.1739|C 0.424 -0.0783 0.0762,0-1,1-2,2-1|C -1.7772 0.0901 -0.3389,0-2|H 2.1845 0.5842 -0.9446,2-1|H 1.0533 1.8846 -0.4994,2-1|H 2.0505 1.1053 0.7531,2-1|H 1.6389 -1.5067 -0.2879,1-1|H -2.7977 0.43 -0.1031,4-1|H -1.6507 -0.499 -1.2637,4-1',
  'N-methyleneacrylamide|C4H5NO|15336293|3d|11|10|O -0.0365 -1.3774 -1.0E-4|N -1.1591 0.6716 -1.0E-4|C -0.0561 -0.1513 2.0E-4,0-2,1-1|C 1.1855 0.6659 -1.0E-4,2-1|C 2.3861 0.0794 1.0E-4,3-2|C -2.3199 0.1118 1.0E-4,1-2|H 1.1012 1.7474 -5.0E-4,3-1|H 3.2859 0.6858 -1.0E-4,4-1|H 2.5099 -0.9979 4.0E-4,4-1|H -3.2241 0.7404 -3.0E-4,5-1|H -2.4789 -0.9797 5.0E-4,5-1',
  'N-methyleneformamide|C2H3NO|13050061|3d|7|6|O -1.7079 0.0857 4.0E-4|N 0.5666 0.4383 -3.0E-4|C -0.5588 -0.3492 -4.0E-4,0-2,1-1|C 1.7 -0.1748 3.0E-4,1-2|H -0.4065 -1.4434 -0.0016,2-1|H 2.6336 0.4092 5.0E-4,3-1|H 1.8041 -1.2732 8.0E-4,3-1',
  'N-methyleneformamidine|C2H4N2|18683383|3d|8|7|N -0.5553 0.4311 0|N 1.7244 0.1119 0|C 0.5361 -0.3924 0,0-1,1-2|C -1.7053 -0.1506 0,0-2|H 0.4111 -1.4891 -1.0E-4,2-1|H -2.6228 0.4583 0,3-1|H -1.8377 -1.2461 0,3-1|H 2.416 -0.6462 0,1-1',
  'N-methylenenitramide|CH2N2O2|20395944|3d|7|6|O 1.0107 1.0962 -0.1162|O 1.0355 -1.0824 -0.1229|N 0.4611 1.0E-4 0.0746,0-1,1-2|N -0.8053 -0.0118 0.5467,2-1|C -1.702 -0.0020 -0.3822,3-2|H -2.7684 -0.0101 -0.1076,4-1|H -1.4669 0.0142 -1.4614,4-1',
  'N-methylenepropionamide|C4H7NO|21340439|3d|13|12|O -0.0045 -1.3274 -0.0048|N 1.2235 0.6524 0.0019|C -1.1726 0.7777 -0.0102|C -2.4613 -0.0249 0.0119,2-1|C 0.0673 -0.1005 -0.0053,0-2,1-1,2-1|C 2.3478 0.0227 0.0065,1-2|H -1.1471 1.4033 -0.9093,2-1|H -1.1355 1.4308 0.8687,2-1|H -2.5174 -0.6541 0.9063,3-1|H -2.5325 -0.6789 -0.8635,3-1|H -3.3271 0.6443 0.0098,3-1|H 3.2884 0.5953 0.0123,5-1|H 2.4409 -1.0763 0.0051,5-1',
  'N-methylenepropionamidine|C4H8N2|17915173|3d|14|13|N 0.9866 -0.6184 -0.3883|N 0.2464 1.5663 -0.1208|C -1.1939 -0.2343 0.6771|C -2.2535 -0.4765 -0.3823,2-1|C 0.0662 0.2977 0.0482,0-1,1-2,2-1|C 2.1483 -0.5349 0.166,0-2|H -0.967 -1.1698 1.1998,2-1|H -1.5616 0.4824 1.4193,2-1|H -2.5011 0.4506 -0.91,3-1|H -3.1684 -0.8658 0.0748,3-1|H -1.9072 -1.2004 -1.1274,3-1|H -0.5526 2.0951 0.2442,1-1|H 2.9455 -1.2332 -0.133,5-1|H 2.402 0.2056 0.9443,5-1',
  'N-methylethanamine oxide|C3H9NO|19037235|3d|14|13|O -0.4765 1.3201 0.1477|N -0.467 0.0373 -0.3055,0-1|C 0.7018 -0.7098 0.2389,1-1|C -1.7477 -0.651 0.021,1-1|C 1.9894 0.0034 -0.1021,2-1|H -0.379 0.0124 -1.3398,1-1|H 0.5594 -0.7846 1.3218,2-1|H 0.668 -1.7031 -0.2192,2-1|H -1.8559 -0.6622 1.1078,3-1|H -2.5419 -0.0713 -0.455,3-1|H -1.6945 -1.6568 -0.4005,3-1|H 2.0732 0.1731 -1.1806,4-1|H 2.0577 0.9762 0.3953,4-1|H 2.8485 -0.5944 0.2178,4-1',
  'N-methylethanimine oxide|C3H7NO|21915865|3d|12|11|O -1.6108 -0.6678 -5.0E-4|N -0.4886 -0.0633 5.0E-4,0-1|C 0.6523 -0.7085 4.0E-4,1-2|C -0.5001 1.4087 0,1-1|C 1.9472 0.0309 -4.0E-4,2-1|H 0.6352 -1.8063 -0.0538,2-1|H 0.1039 1.7817 -0.8307,3-1|H -0.1352 1.7677 0.9652,3-1|H -1.5307 1.7499 -0.1373,3-1|H 2.2635 0.1936 -1.0343,4-1|H 2.697 -0.5998 0.487,4-1|H 1.9139 0.9811 0.533,4-1',
  'N-methylformamide|C2H5NO|31254|3d|9|8|O 1.4062 0.5547 0|N -0.6252 -0.6033 0|C -1.527 0.525 0,1-1|C 0.746 -0.4764 0,0-2,1-1|H -2.1553 0.46 0.8917,2-1|H -2.156 0.4593 -0.8911,2-1|H -0.9796 1.4706 -5.0E-4,2-1|H -1.0276 -1.5359 0,1-1|H 1.2257 -1.4691 0,3-1',
  'N-methylformimidic acid ethyl ester|C4H9NO|12210270|3d|15|14|O -0.5884 -0.3468 0.0049|N 1.6909 -0.4924 0.0019|C -1.69 0.5661 0.0039,0-1|C -2.9829 -0.2214 -0.0069,2-1|C 0.6326 0.229 0.0013,0-1,1-2|C 2.9377 0.2655 -0.0051,1-1|H -1.6446 1.1932 0.9014,2-1|H -1.6363 1.2029 -0.8864,2-1|H -3.8481 0.4474 -0.0076,3-1|H -3.0338 -0.8666 -0.8901,3-1|H -3.0426 -0.8761 0.8688,3-1|H 0.6043 1.3303 -0.0028,4-1|H 2.7995 1.3525 -0.0176,5-1|H 3.5246 -0.0087 -0.8871,5-1|H 3.5232 0.0109 0.8838,5-1',
  'N-methylformimidic acid hydroxy ester|C2H5NO2|18724631|3d|10|9|O -1.166 -0.5362 -0.0010|O -2.2237 0.461 1.0E-4,0-1|N 1.1188 -0.4823 8.0E-4|C 2.2716 0.4136 -9.0E-4,2-1|C -6.0E-4 0.144 0.0010,0-1,2-2|H 2.1163 1.3049 0.6178,3-1|H 2.5144 0.7209 -1.0229,3-1|H 3.1373 -0.1181 0.4062,3-1|H -0.1167 1.2399 -0.0019,4-1|H -2.418 0.4023 -0.9512,1-1',
  'N-methylformimidic acid methoxy ester|C3H7NO2|21022488|3d|13|12|O -1.6462 0.5542 0.1438|O -0.6107 -0.4722 0.1427,0-1|N 1.6694 -0.4849 0.0090|C 2.8613 0.3481 -0.1144,2-1|C -2.8444 -0.1189 -0.2165,0-1|C 0.5706 0.1738 0.0354,1-1,2-2|H -3.6608 0.6074 -0.2311,4-1|H -3.0733 -0.8966 0.5178,4-1|H -2.7424 -0.5593 -1.2126,4-1|H 3.4464 0.2902 0.8086,3-1|H 2.6488 1.4033 -0.3199,3-1|H 3.4819 -0.0298 -0.9327,3-1|H 0.4773 1.27 -0.0216,5-1',
  'N-methylformimidic acid methyl ester|C3H7NO|165141|3d|12|11|O -1.158 -0.4648 -7.0E-4|N 1.1259 -0.4668 5.0E-4|C -2.3149 0.3768 0,0-1|C 0.0243 0.1866 8.0E-4,0-1,1-2|C 2.3226 0.3682 -6.0E-4,1-1|H -3.2017 -0.2626 -3.0E-4,2-1|H -2.33 1.0 -0.8995,2-1|H -2.3299 0.9989 0.9001,2-1|H 2.1162 1.4443 0.0016,4-1|H 2.9225 0.1424 -0.8876,4-1|H 2.9258 0.1398 0.8834,4-1|H -0.0741 1.2839 8.0E-4,3-1',
  'N-methylformimidoyl chloride|C2H4ClN|20249140|3d|8|7|Cl 2.0225 0.0947 0.0011|N -0.5361 0.4555 -0.0010|C -1.8786 -0.1182 0.0012,1-1|C 0.3922 -0.432 -0.0012,0-1,1-2|H -2.1556 -0.4453 1.0085,2-1|H -1.9733 -0.9602 -0.6939,2-1|H -2.5947 0.6473 -0.3133,2-1|H 0.2045 -1.5191 0.0021,3-1',
  'N-methylhydroxylamine|CH5NO|11647|3d|8|7|O -1.1563 0.2934 0|N -0.0014 -0.5858 0,0-1|C 1.1577 0.2923 0,1-1|H 1.1334 0.9881 0.845,2-1|H 1.2094 0.8657 -0.9309,2-1|H 2.0714 -0.3044 0.0775,2-1|H -0.0969 -1.0306 0.9119,1-1|H -1.6577 -0.1017 -0.7332,0-1',
  'N-methyliminoacetamide|C3H6N2O|22892670|3d|12|11|O -1.1791 1.275 2.0E-4|N 0.3311 -0.5039 -7.0E-4|N 1.2318 0.3592 -7.0E-4,1-2|C -2.0239 -0.954 2.0E-4|C -0.9214 0.0722 3.0E-4,0-2,1-1,3-1|C 2.5615 -0.2485 7.0E-4,2-1|H -1.9466 -1.5785 0.8942,3-1|H -2.9957 -0.4521 0.0037,3-1|H -1.9505 -1.5739 -0.8973,3-1|H 2.7128 -0.8652 -0.8915,5-1|H 2.7114 -0.864 0.894,5-1|H 3.3192 0.5404 8.0E-4,5-1',
  'N-methyliminocarbamic acid methyl ester|C3H6N2O2|21334166|3d|13|12|O 1.4722 -0.7708 -6.0E-4|O 0.6639 1.3756 2.0E-4|N -0.7424 -0.4825 -0.0017|N -1.6914 0.3273 -4.0E-4,2-2|C 2.809 -0.257 0.0019,0-1|C 0.4727 0.1632 -0.0012,0-1,1-2,2-1|C -2.984 -0.3558 0.0020,3-1|H 3.4988 -1.1051 0.0022,4-1|H 2.9839 0.3383 0.9031,4-1|H 2.9867 0.34 -0.8977,4-1|H -3.0974 -0.9793 0.8951,6-1|H -3.1006 -0.9798 -0.8903,6-1|H -3.7858 0.3884 0.0032,6-1',
  'N-methyliminoformamide|C2H4N2O|18720264|3d|9|8|O 2.2393 -0.2134 2.0E-4|N -1.0164 0.4592 2.0E-4|N -0.0593 -0.3406 -1.0E-4,1-2|C -2.3021 -0.2373 0,1-1|C 1.1386 0.3321 -2.0E-4,0-2,2-1|H -2.4106 -0.8625 0.8925,3-1|H -2.4107 -0.8619 -0.8929,3-1|H -3.1115 0.4986 2.0E-4,3-1|H 1.0931 1.4373 -6.0E-4,4-1',
  'N-methyliminoformamidine|C2H5N3|21022924|3d|10|9|N 1.0242 0.4596 1.0E-4|N 0.0513 -0.3206 1.0E-4,0-2|N -2.2475 -0.2555 0|C 2.2956 -0.2625 -1.0E-4,0-1|C -1.1236 0.379 0,1-1,2-2|H 2.3917 -0.8892 -0.893,3-1|H 2.3917 -0.8897 0.8925,3-1|H 3.1196 0.457 2.0E-4,3-1|H -1.1189 1.4837 -3.0E-4,4-1|H -3.0198 0.4201 -2.0E-4,2-1',
  'N-methylmethanamine oxide|C2H7NO|21226498|3d|11|10|O 3.0E-4 1.3213 0.1192|N 0 0.038 -0.3324,0-1|C -1.23 -0.6795 0.1066,1-1|C 1.2298 -0.6799 0.1066,1-1|H -1.0E-4 0.0109 -1.3702,1-1|H -1.2383 -0.6932 1.1988,2-1|H -2.0772 -0.1186 -0.2947,2-1|H -1.1912 -1.684 -0.3199,2-1|H 1.2381 -0.6934 1.1988,3-1|H 1.1906 -1.6844 -0.3197,3-1|H 2.0771 -0.1193 -0.2948,3-1',
  'N-methylmethanimine oxide|C2H5NO|11137081|3d|9|8|O -0.5018 -1.1953 0|N -0.0444 -0.0065 1.0E-4,0-1|C 1.4103 0.1928 0,1-1|C -0.8641 1.009 0,1-2|H 1.6832 0.7501 -0.8993,2-1|H 1.9084 -0.7799 4.0E-4,2-1|H 1.6832 0.751 0.8988,2-1|H -1.948 0.8278 -1.0E-4,3-1|H -0.459 2.0302 0,3-1',
  'N-methylnitramide|CH4N2O2|421670|3d|9|8|O -1.3686 0.8316 0.2122|O -0.6651 -1.2527 -0.0244|N 0.6973 0.465 -0.4366|N -0.5206 -0.0262 -0.049,0-1,1-2,2-1|C 1.857 -0.0178 0.2978,2-1|H 0.642 1.4799 -0.3608,2-1|H 1.7735 0.2043 1.3671,4-1|H 2.7591 0.474 -0.0795,4-1|H 1.995 -1.0964 0.1686,4-1',
  'N-methylnitrous amide|CH4N2O|108081|3d|8|7|O 1.6028 -0.1214 0.1719|N -0.4247 -0.4392 -0.1597|N 0.548 0.4291 -0.1602,0-2,1-1|C -1.7261 0.1316 0.148,1-1|H -2.4889 -0.6523 0.0974,3-1|H -2.0081 0.9068 -0.5737,3-1|H -1.7539 0.5592 1.1568,3-1|H -0.2026 -1.2057 0.4732,1-1',
  'N-methylol-N-propyl-nitrous amide|C4H10N2O2|150746|3d|18|17|O 1.2102 2.206 0.3286|O 1.6845 -1.828 0.3934|N 0.5394 -0.0936 0.0306|N 0.9332 -1.2737 -0.4179,1-2,2-1|C -0.7815 0.3108 -0.4358,2-1|C -1.8668 -0.3312 0.4248,4-1|C -3.2565 0.0582 -0.0549,5-1|C 1.5376 0.9515 -0.2688,0-1,2-1|H -0.9233 1.3963 -0.3572,4-1|H -0.9283 0.067 -1.4976,4-1|H -1.7852 -1.4246 0.3986,5-1|H -1.7496 -0.0229 1.4709,5-1|H -3.3989 1.1426 -0.0084,6-1|H -3.4208 -0.2666 -1.0873,6-1|H -4.0196 -0.4111 0.5739,6-1|H 1.6344 1.109 -1.351,7-1|H 2.5223 0.6701 0.1248,7-1|H 1.9133 2.8307 0.0817,0-1',
  'N-methylol-N-vinyl-formamide|C4H7NO2|3019209|3d|14|13|O -0.1914 1.9744 0.451|O 2.3823 -0.3232 -0.0261|N 0.038 -0.3005 -0.0779|C -0.0814 1.0476 -0.6198,0-1,2-1|C -1.1079 -1.0186 0.1634,2-1|C 1.2913 -0.8558 0.1483,1-2,2-1|C -2.3309 -0.5239 -0.0389,4-2|H -0.898 1.1627 -1.3381,3-1|H 0.8418 1.2901 -1.1583,3-1|H -0.9838 -2.0328 0.5282,4-1|H 1.2304 -1.8869 0.5362,5-1|H -0.2342 2.8621 0.0563,0-1|H -3.1894 -1.1567 0.1701,6-1|H -2.5645 0.4766 -0.3768,6-1',
  'N-methylolacetamide|C3H7NO2|69365|3d|13|12|O 2.2186 -0.0975 0.6316|O -0.9071 -1.3351 -0.087|N 0.21 0.6979 -0.2382|C 1.5057 0.1538 -0.5638,0-1,2-1|C -0.8949 -0.1085 -0.0263,1-2,2-1|C -2.1323 0.6894 0.2836,4-1|H 1.4029 -0.7803 -1.1226,3-1|H 2.0509 0.8862 -1.165,3-1|H 0.1222 1.7057 -0.1458,2-1|H -1.9392 1.3763 1.1125,5-1|H -2.9445 0.0147 0.568,5-1|H -2.4324 1.259 -0.6002,5-1|H 2.1512 0.7072 1.173,0-1',
  'N-methylolacrylamide|C4H7NO2|13543|3d|14|13|O -2.6425 0.0784 0.7407|O 0.4179 1.3526 -0.1791|N -0.6864 -0.6895 -0.2745|C -2.0138 -0.1658 -0.5056,0-1,2-1|C 0.4227 0.1269 -0.1304,1-2,2-1|C 1.6642 -0.6607 0.0933,4-1|C 2.8378 -0.042 0.2556,5-2|H -1.9643 0.7694 -1.0699,3-1|H -2.5905 -0.9075 -1.0644,3-1|H -0.5882 -1.6979 -0.2009,2-1|H 1.6082 -1.7433 0.1236,5-1|H -2.5234 -0.7244 1.276,0-1|H 3.7393 -0.6235 0.4184,6-1|H 2.9374 1.0374 0.2324,6-1',
  'N-methylolcarbamic acid 2-hydroxyethyl ester|C4H9NO4|85539|3d|18|17|O -0.7463 0.0746 -0.3418|O -3.1873 1.2164 0.4321|O 3.3559 0.7536 0.7406|O 0.7291 -1.4965 0.4543|N 1.4555 0.4493 -0.5764|C -1.8402 -0.7352 0.1037,0-1|C -3.143 -0.0379 -0.2374,1-1,5-1|C 0.5015 -0.4272 -0.1023,0-1,3-2,4-1|C 2.8747 0.2027 -0.4729,2-1,4-1|H -1.7993 -1.7123 -0.3896,5-1|H -1.7602 -0.8625 1.1895,5-1|H -4.0023 -0.6332 0.0832,6-1|H -3.2212 0.1532 -1.3122,6-1|H 1.145 1.3169 -1.0028,4-1|H 3.3763 0.6862 -1.3154,8-1|H 3.0801 -0.8711 -0.4838,8-1|H -2.4113 1.7278 0.1455,1-1|H 3.0173 1.6637 0.7885,2-1',
  'N-methylolcarbamic acid ethyl ester|C4H9NO3|21123|3d|17|16|O -1.1155 -0.4417 0.0768|O 3.083 -0.2072 -0.8053|O 0.1684 1.4636 0.0655|N 1.1047 -0.6382 0.3518|C -2.2881 0.354 -0.1293,0-1|C -3.4963 -0.5559 -0.194,4-1|C 2.4811 -0.2194 0.4774,1-1,3-1|C 0.0627 0.2448 0.1571,0-1,2-2,3-1|H -2.4006 1.06 0.701,4-1|H -2.1919 0.909 -1.0691,4-1|H -4.4121 0.0206 -0.3512,5-1|H -3.39 -1.2801 -1.0085,5-1|H -3.5952 -1.1315 0.7322,5-1|H 0.8955 -1.6309 0.3916,3-1|H 3.0066 -0.932 1.1186,6-1|H 2.54 0.7834 0.909,6-1|H 2.8721 -1.06 -1.2215,1-1',
  'N-methylolcarbamic acid methyl ester|C3H7NO3|84909|3d|14|13|O -1.5443 -0.699 -0.093|O 2.6278 0.1057 -0.731|O -0.4907 1.3239 0.1835|N 0.6723 -0.6803 0.2674|C 1.9853 -0.1301 0.5097,1-1,3-1|C -0.4574 0.0989 0.1259,0-1,2-2,3-1|C -2.7931 -0.019 -0.2625,0-1|H 2.5665 -0.8531 1.0881,4-1|H 1.9118 0.8127 1.0585,4-1|H 0.5785 -1.6875 0.1798,3-1|H -2.7499 0.6398 -1.135,6-1|H -3.0405 0.5484 0.6397,6-1|H -3.5694 -0.7708 -0.4283,6-1|H 2.5325 -0.7079 -1.2546,1-1',
  'N-methylolcarbamic acid methylol ester|C3H7NO4|21954169|3d|15|14|O -1.0686 0.8047 -0.2132|O 3.1104 -0.097 -0.5796|O -3.0528 -0.2588 0.539|O -0.1026 -1.2786 -0.1187|N 1.1017 0.6481 0.3409|C 2.3701 0.0179 0.623,1-1,4-1|C -0.03 -0.0588 -0.0090,0-1,3-2,4-1|C -2.3281 0.2225 -0.5824,0-1,2-1|H 2.2114 -0.9774 1.0477,5-1|H 2.9168 0.6494 1.3283,5-1|H 1.0444 1.661 0.3838,4-1|H -2.2019 -0.5743 -1.3247,7-1|H -2.9225 1.0141 -1.0477,7-1|H 3.961 -0.5098 -0.3527,1-1|H -2.7486 -1.1668 0.7071,2-1',
  'N-methylolformamide|C2H5NO2|83086|3d|10|9|O 1.7942 -0.613 0.3533|O -1.638 -0.7672 -0.1802|N 0.0055 0.8637 0.1341|C 1.0882 0.207 -0.5619,0-1,2-1|C -1.2498 0.3095 0.2547,1-2,2-1|H 0.6947 -0.4111 -1.3739,3-1|H 1.7586 0.9749 -0.9567,3-1|H 0.1874 1.7632 0.5693,2-1|H -1.9156 0.9781 0.825,4-1|H 2.5221 -1.0289 -0.1393,0-1',
  'N-methyloliminoacetamide|C3H6N2O2|21064009|3d|13|12|O 2.6946 -0.6519 -0.4764|O -1.7974 1.1341 -0.3067|N 0.7027 0.6702 0.1229|N -0.0496 -0.3204 0.2175,2-2|C 2.1027 0.3158 0.3859,0-1,2-1|C -2.2893 -1.1655 0.0831|C -1.3637 0.0177 -0.0262,1-2,3-1,5-1|H 2.2017 -0.0442 1.4169,4-1|H 2.6991 1.2304 0.3045,4-1|H -2.2364 -1.5831 1.092,5-1|H -3.3176 -0.8496 -0.1142,5-1|H -2.0063 -1.9241 -0.6516,5-1|H 3.6158 -0.7667 -0.1867,0-1',
  'N-methyloliminopropionamide|C4H8N2O2|20616809|3d|16|15|O 1.0695 1.3588 0.0102|O -3.6738 0.2563 -0.0193|N -0.2416 -0.5658 0.0057|N -1.2261 0.2004 0.0058,2-2|C 2.1478 -0.7953 0.0069|C 3.4696 -0.0491 -0.0228,4-1|C 0.947 0.1354 0.0072,0-2,2-1,4-1|C -2.4924 -0.5407 0.0064,1-1,3-1|H 2.0998 -1.4184 0.9068,4-1|H 2.0779 -1.4471 -0.871,4-1|H 3.5478 0.5768 -0.918,5-1|H 3.5737 0.6017 0.8517,5-1|H 4.3059 -0.7549 -0.0249,5-1|H -2.5467 -1.1668 0.9048,7-1|H -2.5306 -1.1991 -0.8695,7-1|H -4.4304 -0.3545 -0.0152,1-1',
  'N-methylolnitramide|CH4N2O3|9543156|3d|10|9|O -2.604 -0.2221 0.0468|O 1.932 -0.8514 -0.1022|O 1.1804 1.2229 0.063|N -0.2213 -0.5102 0.1626|N 1.0435 -0.0041 0.0229,1-1,2-2,3-1|C -1.3307 0.365 -0.1932,0-1,3-1|H -1.289 0.6264 -1.256,5-1|H -1.3059 1.2937 0.3876,5-1|H -0.2661 -1.4194 -0.291,3-1|H -2.5827 -0.5711 0.954,0-1',
  'N-methylolnitrous amide|CH4N2O2|157709|3d|9|8|O -2.2818 -0.3239 -0.0282|O 2.1264 -0.319 -0.1753|N 0.0837 -0.2669 0.2074|N 1.1862 0.424 0.1246,1-2,2-1|C -1.1146 0.4858 -0.1286,0-1,2-1|H -1.0723 0.8652 -1.156,4-1|H -1.2505 1.3388 0.5466,4-1|H 0.1579 -1.1051 -0.366,2-1|H -2.2428 -0.7606 0.8396,0-1',
  'N-methyloloxyacrylamide|C4H7NO3|20030257|3d|15|14|O -1.3548 -0.2429 -0.2962|O -3.6397 -0.1674 0.2113|O 1.0622 -1.4048 0.0376|N -0.1741 0.5237 -0.2832,0-1|C -2.4249 0.5696 0.1717,0-1,1-1|C 0.9813 -0.1859 -0.0725,2-2,3-1|C 2.1654 0.7079 0.0141,5-1|C 3.3846 0.1996 0.2173,6-2|H -2.2112 0.9529 1.1762,4-1|H -2.5734 1.4111 -0.5132,4-1|H -0.2594 1.5331 -0.3413,3-1|H 2.0287 1.7789 -0.0901,6-1|H 4.2437 0.8594 0.279,7-1|H 3.5632 -0.8643 0.3262,7-1|H -3.6625 -0.635 1.0633,1-1',
  'N-methyloloxyformamide|C2H5NO3|22959398|3d|11|10|O 0.3978 -0.1402 0.2877|O 2.687 -0.5245 -0.0206|O -2.2182 -0.8611 -0.0675|N -0.6165 0.8162 0.1012,0-1|C 1.6202 0.397 -0.2031,0-1,1-1|C -1.8703 0.3127 -0.0977,2-2,3-1|H 1.537 0.6369 -1.2693,4-1|H 1.8743 1.3051 0.354,4-1|H -0.3553 1.7934 0.03,3-1|H -2.5902 1.123 -0.2968,5-1|H 2.6798 -1.125 -0.7852,1-1',
  'N-methylolpropionamide|C4H9NO2|15257988|3d|16|15|O 2.6596 -0.1182 -0.7505|O -0.446 -1.3123 0.2072|N 0.7251 0.6927 0.2687|C -1.6498 0.7648 -0.0939|C -0.4162 -0.0863 0.1419,1-2,2-1,3-1|C -2.907 -0.0672 -0.2706,3-1|C 2.0343 0.1265 0.4971,0-1,2-1|H -1.7729 1.4408 0.7599,3-1|H -1.4858 1.3754 -0.9891,3-1|H 0.6536 1.7018 0.1764,2-1|H -3.1041 -0.6755 0.6183,5-1|H -2.8133 -0.7442 -1.1262,5-1|H -3.7724 0.5808 -0.4401,5-1|H 2.6306 0.8436 1.0675,6-1|H 1.9565 -0.8143 1.0486,6-1|H 2.5656 0.6949 -1.2749,0-1',
  'N-methylpropan-2-imine oxide|C4H9NO|12514690|3d|15|14|O 1.1197 1.3133 0.0165|N 0.6481 0.1259 -0.0021,0-1|C -0.6549 -0.0756 -0.0156,1-2|C -1.5859 1.0949 -0.0060,2-1|C -1.1605 -1.4856 0.0174,2-1|C 1.6334 -0.9729 -0.0102,1-1|H -1.2583 1.8595 -0.7156,3-1|H -2.5934 0.7787 -0.2889,3-1|H -1.6206 1.5212 1.0004,3-1|H -0.784 -2.0479 -0.8409,4-1|H -2.2532 -1.4932 -0.0268,4-1|H -0.8554 -1.9733 0.9471,4-1|H 2.6413 -0.5484 0.0092,5-1|H 1.5067 -1.5549 -0.9257,5-1|H 1.4866 -1.5888 0.8797,5-1',
  'N-methylpropiolamide|C4H5NO|15208558|3d|11|10|O -0.2937 -1.5109 -1.0E-4|N -0.9947 0.7101 3.0E-4|C -2.4213 0.4775 -3.0E-4,1-1|C -0.0622 -0.3082 3.0E-4,0-2,1-1|C 1.314 0.1335 0,3-1|C 2.4579 0.498 -2.0E-4,4-3|H -0.677 1.6751 0,1-1|H -2.6508 -0.5906 0.0039,2-1|H -2.8423 0.9442 -0.8941,2-1|H -2.8443 0.9518 0.8885,2-1|H 3.4726 0.8213 -4.0E-4,5-1',
  'N-methylpropionamide|C4H9NO|14470|3d|15|14|O 0.0325 -1.3365 -0.0063|N -1.1951 0.6369 0.0018|C 1.2033 0.78 -0.0131|C -0.026 -0.1098 -0.0047,0-2,1-1,2-1|C 2.4974 -0.0126 0.0148,2-1|C -2.5121 0.042 0.0076,1-1|H 1.1734 1.404 -0.9135,2-1|H 1.1603 1.4417 0.8596,2-1|H 2.5744 -0.6705 -0.8572,4-1|H 3.3584 0.6629 0.0104,4-1|H 2.5568 -0.637 0.9124,4-1|H -1.1366 1.6508 0.0224,1-1|H -2.4669 -1.0224 -0.2347,5-1|H -3.1278 0.5657 -0.7276,5-1|H -2.9423 0.1764 1.003,5-1',
  'N-methylpropionohydrazide|C4H10N2O|542680|3d|17|16|O -0.5002 -1.5198 -0.0054|N 1.099 0.1484 0.0019|N 1.3564 1.5174 -0.0014,1-1|C -1.2998 0.7488 -0.0064|C -0.2113 -0.3209 -0.0034,0-2,1-1,3-1|C -2.6996 0.1577 0.0091,3-1|C 2.2556 -0.7317 0.0056,1-1|H -1.1838 1.3676 -0.9033,3-1|H -1.1736 1.3848 0.8768,3-1|H -2.8702 -0.473 -0.8697,5-1|H -2.8565 -0.4585 0.9007,5-1|H -3.4495 0.9547 0.0083,5-1|H 1.95 -1.7813 0.012,6-1|H 2.8554 -0.5307 0.8984,6-1|H 2.853 -0.541 -0.891,6-1|H 1.9293 1.7206 0.8167,2-1|H 1.9347 1.7158 -0.8168,2-1',
  'N-nitramidonitramide|H2N4O4|18963690|3d|10|9|O 1.9209 -1.0669 0.5921|O -1.9209 1.0669 0.5922|O 2.671 0.6644 -0.5648|O -2.671 -0.6643 -0.5649|N 0.5122 0.4979 -0.033|N -0.5122 -0.4979 -0.0329,4-1|N 1.7906 0.0112 0.0056,0-1,2-2,4-1|N -1.7906 -0.0112 0.0058,1-1,3-2,5-1|H 0.4385 1.1346 -0.8244,4-1|H -0.4386 -1.1346 -0.8243,5-1',
  'N-nitroacetamide|C2H4N2O3|11389364|3d|11|10|O -1.3044 -1.2393 -0.0016|O 2.2907 0.7838 2.0E-4|O 1.2221 -1.1678 0.0035|N 0.0283 0.6898 -0.0030|N 1.2923 0.0622 0,1-1,2-2,3-1|C -1.1626 -0.0186 -0.0035,0-2,3-1|C -2.3665 0.89 0.0045,5-1|H 0.0538 1.7047 -0.0015,3-1|H -2.2003 1.7584 -0.6395,6-1|H -3.2399 0.3459 -0.3661,6-1|H -2.5564 1.2273 1.027,6-1',
  'N-nitrocarbamic acid ethyl ester|C3H6N2O4|43970|3d|15|14|O -1.4179 -0.4602 4.0E-4|O -0.2058 1.4827 1.0E-4|O 2.9584 -1.1391 -3.0E-4|O 2.3822 1.0101 -4.0E-4|N 0.8138 -0.6197 4.0E-4|N 2.1594 -0.2014 -2.0E-4,2-1,3-2,4-1|C -2.6273 0.3073 -3.0E-4,0-1|C -3.8104 -0.6371 -4.0E-4,6-1|C -0.2523 0.2573 5.0E-4,0-1,1-2,4-1|H -2.6585 0.9396 0.894,6-1|H -2.6579 0.939 -0.8949,6-1|H -4.7532 -0.083 -9.0E-4,7-1|H -3.7829 -1.2891 -0.8796,7-1|H -3.7836 -1.2886 0.8793,7-1|H 0.669 -1.6239 6.0E-4,4-1',
  'N-nitrocarbamic acid methyl ester|C2H4N2O4|12859348|3d|12|11|O -1.8134 -0.7687 1.0E-4|O -0.8495 1.3085 2.0E-4|O 2.6132 -0.9041 -2.0E-4|O 1.7769 1.1578 -2.0E-4|N 0.4209 -0.6525 3.0E-4|N 1.7048 -0.0718 -2.0E-4,2-1,3-2,4-1|C -0.7449 0.0867 5.0E-4,0-1,1-2,4-1|C -3.1079 -0.1559 -6.0E-4,0-1|H 0.4009 -1.6669 3.0E-4,4-1|H -3.2393 0.4519 0.8997,7-1|H -3.8594 -0.9499 -7.0E-4,7-1|H -3.2385 0.4516 -0.9012,7-1',
  'N-nitrocarbamic acid propyl ester|C4H8N2O4|3715887|3d|18|17|O -0.9093 -0.4705 0.0029|O 0.2985 1.4749 0.0017|O 3.4815 -1.1241 -0.0026|O 2.8897 1.021 -0.0019|N 1.3331 -0.6201 4.0E-4|N 2.6756 -0.1921 -0.0016,2-1,3-2,4-1|C -3.2939 -0.6782 0.0047|C -2.1145 0.2821 0.0037,0-1,6-1|C -4.6216 0.0577 -0.0094,6-1|C 0.2608 0.2493 0.0019,0-1,1-2,4-1|H -3.228 -1.3429 -0.865,6-1|H -3.2379 -1.3289 0.8857,6-1|H -2.1485 0.9166 -0.8898,7-1|H -2.1478 0.9177 0.8964,7-1|H -4.714 0.6835 -0.9027,8-1|H -5.4511 -0.6563 -0.0078,8-1|H -4.724 0.6992 0.8718,8-1|H 1.1956 -1.6254 6.0E-4,4-1',
  'N-nitroformamide|CH2N2O3|12456474|3d|8|7|O -2.0546 -0.3646 -2.0E-4|O -0.5482 1.2738 4.0E-4|O 1.9938 0.4891 -4.0E-4|N 0.0876 -0.8959 3.0E-4|N -0.9123 0.0968 -4.0E-4,0-1,1-2,3-1|C 1.4337 -0.5992 2.0E-4,2-2,3-1|H -0.2481 -1.8536 5.0E-4,3-1|H 2.0199 -1.5338 4.0E-4,5-1',
  'N-nitronitramide|HN3O4|9796883|3d|8|7|O 2.0275 -0.8811 -0.2585|O -1.9388 -0.9643 -0.2692|O 1.2817 1.1931 -0.1047|O -1.3934 1.1681 -0.0751|N 0.0058 -0.4455 0.6095|N 1.1933 -0.0273 0.0605,0-1,2-2,4-1|N -1.1762 -0.0429 0.0375,1-1,3-2,4-1|H 0.0144 -1.4643 0.6086,4-1',
  'N-nitrosoacetamide|C2H4N2O2|10219377|3d|10|9|O 1.2285 -1.2818 0.0020|O -2.5005 0.2946 0.0022|N -0.2906 0.4797 -0.0076|N -1.463 -0.3754 0.0041,1-2,2-1|C 0.9709 -0.0806 -0.0075,0-2,2-1|C 2.0547 0.9636 0.0068,4-1|H 2.9827 0.5322 -0.3788,5-1|H 1.782 1.8161 -0.6219,5-1|H 2.2128 1.3056 1.0331,5-1|H -0.4645 1.4792 -0.0088,2-1',
  'N-nitrosocarbamic acid 2-chloroethyl ester|C3H5ClN2O3|21528888|3d|14|13|Cl -3.35 -1.393 0.5731|O -0.7268 -0.0663 -0.2676|O 0.6279 1.6563 0.4189|O 3.6197 -1.0135 -0.1123|N 1.4837 -0.4221 -0.1491|N 2.8642 -0.062 0.1096,3-2,4-1|C -1.8705 0.7826 -0.1185,1-1|C -3.1275 0.0186 -0.4914,0-1,6-1|C 0.4793 0.4995 0.0373,1-1,2-2,4-1|H -1.7631 1.6478 -0.7827,6-1|H -1.9318 1.1352 0.918,6-1|H -4.014 0.6525 -0.4036,7-1|H -3.0597 -0.3655 -1.5134,7-1|H 1.3115 -1.3695 -0.4667,4-1',
  'N-nitrosocarbamic acid ethyl ester|C3H6N2O3|19911416|3d|14|13|O -1.1052 -0.4358 -2.0E-4|O 0.0012 1.5766 0|O 3.3375 -0.7101 1.0E-4|N 1.1369 -0.4445 -2.0E-4|N 2.4567 0.1557 2.0E-4,2-2,3-1|C -2.3569 0.2599 2.0E-4,0-1|C -3.4833 -0.7514 1.0E-4,5-1|C 0.0133 0.3495 -2.0E-4,0-1,1-2,3-1|H -2.4243 0.8891 0.8947,5-1|H -2.4247 0.8895 -0.894,5-1|H -3.4186 -1.4002 -0.8795,6-1|H -3.4182 -1.4007 0.8795,6-1|H -4.4566 -0.2528 5.0E-4,6-1|H 1.0968 -1.4577 -3.0E-4,3-1',
  'N-nitrosocarbamic acid isopropyl ester|C4H8N2O3|20975578|3d|17|16|O -0.7834 0.5369 -0.1632|O 0.2274 -1.3093 0.7554|O 3.6722 0.5207 -0.3142|N 1.4621 0.4153 -0.1804|N 2.7496 -0.1948 0.0887,2-2,3-1|C -2.0607 -0.0032 0.1613,0-1|C -3.0276 1.1354 0.448,5-1|C -2.5405 -0.8788 -0.9863,5-1|C 0.3008 -0.2222 0.1908,0-1,1-2,3-1|H -2.0041 -0.6086 1.0749,5-1|H -3.12 1.7977 -0.4199,6-1|H -4.0214 0.7598 0.7099,6-1|H -2.657 1.7511 1.2748,6-1|H -2.5918 -0.306 -1.9189,7-1|H -3.5298 -1.2982 -0.7791,7-1|H -1.8453 -1.706 -1.1638,7-1|H 1.4727 1.3157 -0.6465,3-1',
  'N-nitrosoformamide|CH2N2O2|18967947|3d|7|6|O 1.8894 0.6098 0|O -2.1488 0.0728 0|N -0.0618 -0.6744 0|N -0.9736 0.4527 0,1-2,2-1|C 1.2948 -0.4608 0,0-2,2-1|H -0.4804 -1.5982 2.0E-4,2-1|H 1.8369 -1.421 3.0E-4,4-1',
  'N-nitrosonitrous amide|HN3O2|18705480|3d|6|5|O -1.9905 0.3864 0.1334|O 1.9906 0.3864 0.1334|N 0 0.1159 -0.3956|N -1.078 -0.4443 0.0644,0-2,2-1|N 1.078 -0.4443 0.0644,1-2,2-1|H 0 1.1211 -0.2372,2-1',
  'N-nitrosopropionamide|C3H6N2O2|21123371|3d|13|12|O -0.6522 1.3828 -0.0050|O 2.975 -0.3998 0.0063|N 0.7582 -0.4622 -0.0025|N 1.9761 0.3268 0.0036,1-2,2-1|C -1.6092 -0.8385 -0.0135|C -2.9749 -0.1768 0.0175,4-1|C -0.4731 0.1676 -0.0064,0-2,2-1,4-1|H -1.5198 -1.4556 -0.9147,4-1|H -1.4995 -1.4938 0.8581,4-1|H -3.0936 0.4378 0.9159,5-1|H -3.1177 0.4714 -0.8534,5-1|H -3.7653 -0.9336 0.0137,5-1|H 0.8756 -1.47 -0.0042,2-1',
  'N-prop-1-ynylhydroxylamine|C3H5NO|20226962|3d|10|9|O 2.2231 -0.6081 0|N 1.4514 0.5375 1.0E-4,0-1|C -2.5751 -0.2357 1.0E-4|C -1.1392 0.0401 -1.0E-4,2-1|C 0.0397 0.2663 -1.0E-4,1-1,3-3|H -2.9736 -0.2257 -1.0189,2-1|H -2.7829 -1.2175 0.4361,2-1|H -3.1157 0.5158 0.5833,2-1|H 1.8522 1.3306 0.4905,1-1|H 3.0771 -0.2715 -0.3206,0-1',
  'N-propargylformamide|C4H5NO|9855445|3d|11|10|O 1.9133 -0.9718 -0.3601|N 0.6711 0.8669 0.3816|C -0.3927 0.8276 -0.5824,1-1|C 1.7194 -0.033 0.4015,0-2,1-1|C -1.5 -0.0039 -0.1117,2-1|C -2.411 -0.6858 0.2711,4-3|H -0.726 1.8575 -0.7439,2-1|H -0.0037 0.4432 -1.5313,2-1|H 0.6427 1.5879 1.0968,1-1|H 2.4087 0.1949 1.2312,3-1|H -3.2189 -1.2908 0.6108,5-1',
  'N-propargylhydroxylamine|C3H5NO|9793689|3d|10|9|O -2.3928 -0.0388 -0.0955|N -1.0728 0.5347 0.0861,0-1|C -0.1524 -0.5948 0.063,1-1|C 1.2386 -0.1358 -8.0E-4,2-1|C 2.3795 0.2347 -0.0528,3-3|H -0.297 -1.2015 0.964,2-1|H -0.3569 -1.2364 -0.8027,2-1|H -0.985 1.0736 -0.7749,1-1|H -2.8568 0.3907 0.643,0-1|H 3.3914 0.5634 -0.0989,4-1',
  'N-propoxyformamide|C4H9NO2|22238266|3d|16|15|O 0.2021 -0.1863 0.0018|O 2.8587 -0.8417 -0.0025|N 1.2082 0.7967 4.0E-4,0-1|C -2.157 -0.5911 0.0053|C -1.0613 0.4638 0.0039,0-1,3-1|C -3.5412 0.0323 -0.0074,3-1|C 2.4905 0.3263 -0.0017,1-2,2-1|H -2.037 -1.2475 -0.8649,3-1|H -2.0465 -1.2352 0.8859,3-1|H -1.1505 1.095 -0.8887,4-1|H -1.1485 1.0953 0.8966,4-1|H -3.6958 0.6625 0.8743,5-1|H -3.6859 0.6486 -0.9004,5-1|H -4.3086 -0.7481 -0.0056,5-1|H 0.9388 1.7742 0.0011,2-1|H 3.2124 1.1591 -0.0027,6-1',
  'N-propoxyhydroxylamine|C3H9NO2|18330726|3d|15|14|O 0.6504 -0.6816 0.2322|O 2.5071 0.7403 0.3179|N 1.8663 -0.2972 -0.4654,0-1,1-1|C -1.7075 -0.3016 0.3912|C -0.4169 0.0776 -0.3186,0-1,3-1|C -2.8993 0.4624 -0.1572,3-1|H -1.8795 -1.38 0.2914,3-1|H -1.6058 -0.1111 1.4663,3-1|H -0.5041 -0.1355 -1.3913,4-1|H -0.2208 1.1488 -0.185,4-1|H -2.7649 1.5416 -0.0322,5-1|H -3.0422 0.2547 -1.2224,5-1|H -3.8125 0.1707 0.3708,5-1|H 2.4679 -1.0962 -0.2707,2-1|H 2.6694 1.3924 -0.3845,1-1',
  'N-propylcarbamic acid amino ester|C4H10N2O2|22997039|3d|18|17|O 2.1121 0.6506 -0.2429|O 0.9521 -1.2472 0.3695|N -0.0577 0.8322 0.2425|N 3.242 -0.2593 -0.3522,0-1|C -2.2165 0.0283 -0.5911|C -1.3997 0.4213 0.6373,2-1,4-1|C -3.6292 -0.3846 -0.2079,4-1|C 0.9968 -0.0413 0.1447,0-1,1-2,2-1|H -2.2608 0.869 -1.294,4-1|H -1.7273 -0.7989 -1.119,4-1|H -1.3254 -0.417 1.3384,5-1|H -1.8581 1.2701 1.1549,5-1|H -3.6161 -1.2461 0.4672,6-1|H -4.1557 0.4355 0.2907,6-1|H -4.1985 -0.661 -1.1009,6-1|H 0.1016 1.811 0.0238,2-1|H 2.8948 -0.9588 -1.0067,3-1|H 3.2719 -0.6806 0.5752,3-1',
  'N-propylformamide|C4H9NO|22686|3d|15|14|O 1.9679 -1.0552 0.1511|N 0.7841 0.945 -0.0837|C -1.4112 -0.0561 -0.5083|C -0.4683 0.532 0.5384,1-1,2-1|C -2.7349 -0.4756 0.1121,2-1|C 1.8624 0.11 -0.2096,0-2,1-1|H -1.597 0.6809 -1.2989,2-1|H -0.9447 -0.9241 -0.9893,2-1|H -0.2521 -0.2028 1.3215,3-1|H -0.9069 1.4207 1.0035,3-1|H -2.5823 -1.2383 0.8823,4-1|H -3.2416 0.3797 0.5702,4-1|H -3.3967 -0.8929 -0.6532,4-1|H 0.8509 1.892 -0.4447,1-1|H 2.6961 0.6297 -0.7102,5-1',
  'N-propylhydroxylamine|C3H9NO|10148984|3d|14|13|O 1.8524 -0.7556 0.1964|N 1.3753 0.535 -0.2622,0-1|C -0.9257 -0.296 -0.3891|C 0.0351 0.6732 0.295,1-1,2-1|C -2.3371 -0.1567 0.1599,2-1|H -0.9433 -0.1079 -1.4697,2-1|H -0.6001 -1.3334 -0.2476,2-1|H 0.0485 0.5079 1.3792,3-1|H -0.3048 1.7019 0.1305,3-1|H -2.3638 -0.3732 1.2326,4-1|H -2.7207 0.8566 0.0037,4-1|H -3.0111 -0.8561 -0.3446,4-1|H 2.0154 1.1599 0.2263,1-1|H 2.1596 -1.1226 -0.6498,0-1',
  'N-propylideneformamide|C4H7NO|20642149|3d|13|12|O 2.8306 0.1567 0.2473|N 0.5611 -0.2242 0.2791|C -1.8379 -0.5651 0.1148|C -2.7858 0.6187 0.1175,2-1|C -0.5051 -0.1531 -0.4458,1-2,2-1|C 1.7371 0.167 -0.3128,0-2,1-1|H -2.2385 -1.3627 -0.5189,2-1|H -1.7126 -0.9565 1.1294,2-1|H -2.3939 1.4326 0.7368,3-1|H -3.763 0.3254 0.5128,3-1|H -2.9289 1.0115 -0.8948,3-1|H -0.4929 0.1995 -1.493,4-1|H 1.6824 0.5122 -1.3607,5-1',
  'N-propylmethanimine oxide|C4H9NO|23283683|3d|15|14|O -1.594 -1.1339 -0.1595|N -1.0448 -0.0104 0.1018,0-1|C 1.2945 0.0443 -0.47|C 0.2976 0.0087 0.6764,1-1,2-1|C 2.7415 -0.0065 0.0016,2-1|C -1.6949 1.0978 -0.1502,1-2|H 1.1168 -0.8005 -1.1472,2-1|H 1.1475 0.9539 -1.0654,2-1|H 0.4187 -0.8938 1.2851,3-1|H 0.3966 0.8808 1.331,3-1|H 2.9704 0.846 0.649,4-1|H 2.9373 -0.9264 0.5616,4-1|H 3.4218 0.023 -0.8552,4-1|H -2.7039 1.0427 -0.5825,5-1|H -1.2255 2.0661 0.0708,5-1',
  'N-propylnitramide|C3H8N2O2|136446|3d|15|14|O 2.5372 -0.7421 0.1815|O 1.6519 1.267 -0.0922|N 0.3806 -0.564 -0.1801|N 1.5984 0.0356 -0.0104,0-1,1-2,2-1|C -2.0689 -0.541 -0.1505|C -0.7914 0.2503 0.1186,2-1,4-1|C -3.3078 0.2943 0.1332,4-1|H -2.0936 -0.8723 -1.1959,4-1|H -2.0939 -1.4413 0.4754,4-1|H -0.7733 0.5681 1.1686,5-1|H -0.8061 1.1513 -0.5077,5-1|H -3.3328 0.6165 1.1792,6-1|H -3.3349 1.1853 -0.5022,6-1|H -4.212 -0.2904 -0.0636,6-1|H 0.3852 -1.4651 0.2921,2-1',
  'N-propylnitrous amide|C3H8N2O|115341|3d|14|13|O 2.7488 -0.2174 0.2591|N 0.7237 -0.3161 -0.1852|N 1.7871 0.4349 -0.1599,0-2,1-1|C -1.7135 -0.5315 -0.0607|C -0.52 0.4171 0.0188,1-1,3-1|C -3.0262 0.213 0.1278,3-1|H -1.7274 -1.0384 -1.0333,3-1|H -1.6299 -1.3087 0.7087,3-1|H -0.5162 0.9124 0.9989,4-1|H -0.6313 1.1963 -0.7469,4-1|H -3.0612 0.7055 1.1048,5-1|H -3.1602 0.975 -0.6467,5-1|H -3.8686 -0.4833 0.0682,5-1|H 0.8199 -1.0797 0.4818,1-1',
  'N-sec-butylhydroxylamine|C4H11NO|3018801|3d|17|16|O 1.9951 0.9457 0.2221|N 0.7283 0.7498 -0.4538,0-1|C 0.0755 -0.3453 0.2636,1-1|C -1.4009 -0.4784 -0.1421,2-1|C 0.8283 -1.6427 -0.0283,2-1|C -2.2263 0.7709 0.1384,3-1|H 0.1128 -0.1522 1.344,2-1|H -1.4811 -0.7235 -1.2089,3-1|H -1.8473 -1.3175 0.4062,3-1|H 1.8643 -1.6027 0.325,4-1|H 0.8448 -1.8649 -1.1015,4-1|H 0.3474 -2.487 0.478,4-1|H -2.1312 1.0784 1.1846,5-1|H -1.9263 1.6072 -0.4998,5-1|H -3.2844 0.5712 -0.06,5-1|H 0.2694 1.6341 -0.2422,1-1|H 2.5898 0.9397 -0.5468,0-1',
  'N-sec-butylnitramide|C4H10N2O2|560605|3d|18|17|O 2.4662 -0.2241 -0.6135|O 1.549 1.0668 0.9317|N 0.292 0.0398 -0.5982|N 1.5105 0.3093 -0.0433,0-1,1-2,2-1|C -0.7259 -0.4974 0.3047,2-1|C -2.1396 -0.0912 -0.1408,4-1|C -0.5954 -2.0194 0.3438,4-1|C -2.3567 1.4161 -0.1844,5-1|H -0.5934 -0.116 1.3259,4-1|H -2.3562 -0.507 -1.1332,5-1|H -2.8736 -0.528 0.5479,5-1|H 0.3939 -2.3263 0.7011,6-1|H -0.7537 -2.466 -0.6445,6-1|H -1.3371 -2.4508 1.025,6-1|H 0.4422 -0.5817 -1.3913,2-1|H -2.1456 1.8696 0.7893,7-1|H -1.7176 1.8929 -0.9338,7-1|H -3.3968 1.6384 -0.4434,7-1',
  'N-tert-butoxyhydroxylamine|C4H11NO2|22492377|3d|18|17|O 0.4359 -0.6345 -0.202|O 2.7391 -0.2819 -0.0379|N 1.4499 0.3759 0.0374,0-1,1-1|C -0.835 -0.0155 0.0010,0-1|C -0.974 1.1439 -0.9847,3-1|C -1.9076 -1.0715 -0.257,3-1|C -0.9083 0.4837 1.4432,3-1|H -2.0049 1.5162 -1.0014,4-1|H -0.3409 2.0024 -0.7346,4-1|H -0.7108 0.8314 -2.002,4-1|H -1.7797 -1.9282 0.4147,5-1|H -1.8293 -1.4641 -1.2774,5-1|H -2.9162 -0.6692 -0.1169,5-1|H -0.6499 -0.316 2.1472,6-1|H -0.2256 1.3164 1.6453,6-1|H -1.918 0.8355 1.6835,6-1|H 1.4802 0.8533 -0.8626,2-1|H 3.1401 0.0607 0.7786,1-1',
  'N-tert-butyl-N-hydroxy-nitrous amide|C4H10N2O2|280474|3d|18|17|O 0.6604 -1.5452 -0.0313|O 2.5137 0.2992 0.1647|N 0.482 -0.1649 0.3885,0-1|N 1.3695 0.601 -0.1941,1-2,2-1|C -0.9049 0.1308 0.014,2-1|C -1.0532 -0.0581 -1.4995,4-1|C -1.8287 -0.8394 0.7579,4-1|C -1.2388 1.5767 0.3997,4-1|H -0.4212 0.6218 -2.0827,5-1|H -0.8476 -1.0816 -1.8332,5-1|H -2.0871 0.156 -1.7998,5-1|H -1.6691 -0.7903 1.8418,6-1|H -1.6989 -1.8817 0.4456,6-1|H -2.88 -0.5869 0.5745,6-1|H -0.6562 2.3135 -0.1652,7-1|H -2.2957 1.7937 0.2032,7-1|H -1.0654 1.7557 1.4677,7-1|H 0.9073 -1.945 0.8204,0-1',
  'N-tert-butylhydroxylamine|C4H11NO|98586|3d|17|16|O 1.9304 -0.0020 -0.0556|N 0.7608 -0.1226 -0.9008,0-1|C -0.3821 0.0023 0.0098,1-1|C -1.6595 0.1398 -0.8254,2-1|C -0.4546 -1.2584 0.8778,2-1|C -0.195 1.2408 0.8941,2-1|H -1.6291 1.0337 -1.4594,3-1|H -1.8051 -0.728 -1.4794,3-1|H -2.5436 0.2205 -0.1827,3-1|H 0.4298 -1.3782 1.514,4-1|H -0.5477 -2.1616 0.2631,4-1|H -1.3267 -1.2229 1.5412,4-1|H -0.0265 2.1428 0.2937,5-1|H -1.095 1.4196 1.4951,5-1|H 0.6354 1.1437 1.6026,5-1|H 0.8501 0.7176 -1.4713,1-1|H 2.4251 -0.7843 -0.3531,0-1',
  'N-tert-butylnitramide|C4H10N2O2|20112099|3d|18|17|O 1.5321 1.1778 -0.0622|O 2.2009 -0.9311 -0.0407|N 0.1891 -0.3667 0.7413|N 1.386 -0.0262 0.1664,0-1,1-2,2-1|C -1.0134 -0.0467 -0.0062,2-1|C -2.1418 -0.993 0.42,4-1|C -1.414 1.403 0.2862,4-1|C -0.739 -0.2171 -1.5048,4-1|H -3.072 -0.7655 -0.1134,5-1|H -1.8903 -2.0393 0.21,5-1|H -2.3487 -0.9085 1.4935,5-1|H -0.7035 2.1384 -0.1032,6-1|H -1.5208 1.5772 1.3637,6-1|H -2.3824 1.6337 -0.1743,6-1|H -0.0573 0.5322 -1.9213,7-1|H -0.3436 -1.2138 -1.7369,7-1|H -1.6738 -0.1147 -2.0709,7-1|H 0.2415 -1.3736 0.8946,2-1',
  'N-ureidocarbamic acid ethyl ester|C4H9N3O3|228171|3d|19|18|O -1.8996 -0.3966 0.1274|O -0.9058 1.638 -0.2601|O 2.7291 -1.4673 -0.2999|N 0.3287 -0.2337 0.324|N 1.5271 0.4306 0.2887,3-1|N 3.7966 0.547 -0.0271|C -3.1794 0.1827 -0.1501,0-1|C -4.2449 -0.8829 -0.0055,6-1|C -0.8308 0.4495 0.0363,0-1,1-2,3-1|C 2.6789 -0.2673 -0.0336,2-2,4-1,5-1|H -3.3722 0.9973 0.5568,6-1|H -3.1873 0.5777 -1.1722,6-1|H -5.2379 -0.4735 -0.2111,7-1|H -4.0552 -1.7133 -0.6935,7-1|H -4.2372 -1.3007 1.0067,7-1|H 0.3411 -1.2164 0.5752,3-1|H 1.5259 1.4171 0.5247,4-1|H 3.7327 1.5348 0.1949,5-1|H 4.7167 0.1793 -0.2446,5-1',
  'N-ureidocarbamic acid methyl ester|C3H7N3O3|10909607|3d|16|15|O -2.3061 -0.7414 0.1242|O -1.5315 1.3869 -0.2593|O 2.4096 -1.3189 -0.3013|N -0.1074 -0.3455 0.3227|N 1.0145 0.4411 0.2893,3-1|N 3.2594 0.7961 -0.0245|C -1.3321 0.2125 0.0353,0-1,1-2,3-1|C 2.2334 -0.1313 -0.0332,2-2,4-1,5-1|C -3.6397 -0.2994 -0.1532,0-1|H 0.0081 -1.3218 0.5725,3-1|H 0.9094 1.4217 0.5268,4-1|H -4.3105 -1.1559 -0.0464,8-1|H -3.7086 0.075 -1.179,8-1|H -3.939 0.4726 0.5621,8-1|H 3.092 1.7713 0.199,5-1|H 4.2132 0.5274 -0.2418,5-1',
  'N-ureidoformamide|C2H5N3O2|21809742|3d|12|11|O 1.2229 -1.2398 0.446|O -2.0444 -0.3157 -1.0276|N 0.2024 0.8309 0.191|N -0.9266 0.4556 0.8715,2-1|N 2.29 0.4512 -0.6822|C 1.2291 -0.0837 0.0255,0-2,2-1,4-1|C -1.9734 -0.0985 0.1756,1-2,3-1|H 0.2384 1.7809 -0.1615,2-1|H -0.9382 0.6112 1.8736,3-1|H 2.2744 1.4075 -1.0203,4-1|H 3.1182 -0.0987 -0.8844,4-1|H -2.804 -0.345 0.8574,6-1',
  'N-vinylacetamide|C4H7NO|78875|3d|13|12|O 1.281 -1.278 0.0033|N -0.2818 0.4532 -0.0099|C 0.9966 -0.0825 -0.0095,0-2,1-1|C 2.0638 0.9805 0.0085,2-1|C -1.4174 -0.3019 0.0041,1-1|C -2.6422 0.2287 0.0035,4-2|H 3.0295 0.5366 -0.2489,3-1|H 2.1226 1.4193 1.0083,3-1|H 1.8351 1.7636 -0.7202,3-1|H -0.3916 1.4643 -0.0161,1-1|H -1.2889 -1.3787 0.0149,4-1|H -3.517 -0.4125 0.0143,5-1|H -2.8003 1.3019 -0.0077,5-1',
  'N-vinylcarbamic acid carbamoyl ester|C4H6N2O3|19746873|3d|15|14|O -0.7974 0.636 -7.0E-4|O 0.1219 -1.4843 1.0E-4|O -2.4131 -1.0249 4.0E-4|N 1.4342 0.4274 -2.0E-4|N -2.9689 1.1989 6.0E-4|C 0.236 -0.2626 -5.0E-4,0-1,1-2,3-1|C 2.6606 -0.1677 1.0E-4,3-1|C -2.076 0.1541 -2.0E-4,0-1,2-2,4-1|C 3.8027 0.5231 4.0E-4,6-2|H 1.3974 1.4433 -2.0E-4,3-1|H 2.6782 -1.252 1.0E-4,6-1|H -3.9704 1.0378 0.0013,4-1|H -2.6538 2.1631 5.0E-4,4-1|H 4.756 0.0056 7.0E-4,8-1|H 3.8145 1.6079 5.0E-4,8-1',
  'N-vinylcarbamic acid methyl ester|C4H7NO2|10866270|3d|14|13|O 1.5124 -0.7751 1.0E-4|O 0.7523 1.3915 0|N -0.7046 -0.4202 0|C 0.5375 0.1832 2.0E-4,0-1,1-2,2-1|C 2.8613 -0.2941 -2.0E-4,0-1|C -1.8852 0.261 0,2-1|C -3.0737 -0.3463 -1.0E-4,5-2|H -0.74 -1.436 0,2-1|H 3.0521 0.2977 0.9001,4-1|H 3.0519 0.2974 -0.9006,4-1|H 3.5301 -1.1588 -1.0E-4,4-1|H -1.8249 1.3438 1.0E-4,5-1|H -3.9875 0.238 -1.0E-4,6-1|H -3.1632 -1.4275 -1.0E-4,6-1',
  'N-vinylcarbamoyl chloride|C3H4ClNO|21421911|3d|10|9|Cl -2.2723 -1.0184 3.0E-4|O -1.1552 1.3744 1.0E-4|N 0.2717 -0.4482 -4.0E-4|C 1.4505 0.2225 1.0E-4,2-1|C -0.9794 0.1576 -3.0E-4,0-1,1-2,2-1|C 2.6846 -0.2879 2.0E-4,3-2|H 0.3066 -1.4639 -5.0E-4,2-1|H 1.3602 1.3055 4.0E-4,3-1|H 3.5516 0.3635 6.0E-4,5-1|H 2.851 -1.3597 -2.0E-4,5-1',
  'N-vinylformamide|C3H5NO|83191|3d|10|9|O -1.9314 -0.6201 0|N 0.0358 0.6534 0|C 0.9541 -0.35 0,1-1|C -1.3289 0.4462 0,0-2,1-1|C 2.2704 -0.1295 0,2-2|H 0.3773 1.6112 0,1-1|H 0.5698 -1.3643 0,2-1|H -1.864 1.4106 0,3-1|H 2.9654 -0.9624 -1.0E-4,4-1|H 2.6821 0.8742 0,4-1',
  'N-vinylhydroxylamine|C2H5NO|22165006|3d|9|8|O -1.8059 0.1704 0.0068|N -0.5667 -0.4367 -0.0055,0-1|C 0.5494 0.3338 -0.0091,1-1|C 1.8232 -0.0675 0.0078,2-2|H 0.3317 1.3972 -0.0315,2-1|H -0.5204 -1.4463 0.0475,1-1|H 2.6297 0.6574 8.0E-4,3-1|H 2.0818 -1.1207 0.0287,3-1|H -2.2724 -0.317 -0.6933,0-1',
  'N-vinylideneacetamide|C4H5NO|22340977|3d|11|10|O -0.8224 1.3502 3.0E-4|N 0.1817 -0.7599 4.0E-4|C -2.2115 -0.586 0|C -0.8807 0.1209 -6.0E-4,0-2,1-1,2-1|C 1.2643 -0.3057 1.0E-4,1-2|C 2.4687 0.1805 -2.0E-4,4-2|H -2.3017 -1.2013 0.8992,2-1|H -2.2971 -1.2119 -0.8923,2-1|H -3.0206 0.1498 -0.0068,2-1|H 2.6305 1.2518 -0.0154,5-1|H 3.3292 -0.4779 0.0147,5-1',
  'N-vinylideneformamide|C3H3NO|21426914|3d|8|7|O -2.2488 -0.0712 -6.0E-4|N -0.0367 0.5707 1.0E-4|C -1.0531 -0.3553 7.0E-4,0-2,1-1|C 1.0595 0.1515 2.0E-4,1-2|C 2.2792 -0.2957 -4.0E-4,3-2|H -0.7628 -1.4235 0.0023,2-1|H 2.4756 -1.3609 0.028,4-1|H 3.1178 0.3899 -0.0296,4-1',
  'N-vinylnitrous amide|C2H4N2O|152368|3d|9|8|O -2.1964 -0.3097 0|N -0.075 -0.2431 4.0E-4|N -1.2164 0.4424 -3.0E-4,0-2,1-1|C 1.1446 0.3499 3.0E-4,1-1|C 2.3432 -0.2394 -4.0E-4,3-2|H 1.1047 1.4364 9.0E-4,3-1|H -0.1178 -1.2563 -3.0E-4,1-1|H 3.2501 0.3552 -3.0E-4,4-1|H 2.4401 -1.3197 -9.0E-4,4-1',
  'N-vinyloxyhydroxylamine|C2H5NO2|17896658|3d|10|9|O -0.0137 0.5219 -0.4333|O 1.9847 -0.6569 -0.1231|N 1.2307 0.5015 0.3151,0-1,1-1|C -0.9657 -0.099 0.3072,0-1|C -2.2361 -0.2675 -0.0659,3-2|H -0.6383 -0.4723 1.2697,3-1|H 1.746 1.2575 -0.1338,2-1|H -2.9402 -0.7747 0.584,4-1|H -2.5905 0.0975 -1.0233,4-1|H 2.213 -1.0348 0.7429,1-1',
  'N1\',N2\'-dihydroxyoxalohydrazide|C2H6N4O4|22174284|3d|16|15|O 1.2172 -1.7141 0.7433|O -1.2172 -1.7135 -0.7437|O 3.0852 1.7559 0.1491|O -3.0852 1.7557 -0.1494|N 1.3644 0.3093 -0.4379|N -1.3644 0.3092 0.4384|N 2.7314 0.4281 -0.3133,2-1,4-1|N -2.7313 0.4281 0.3136,3-1,5-1|C 0.7394 -0.7794 0.1196,0-2,4-1|C -0.7393 -0.7793 -0.1196,1-2,5-1,8-1|H 0.8628 1.0318 -0.9446,4-1|H -0.8628 1.0314 0.9454,5-1|H 3.1231 0.4437 -1.2539,6-1|H -3.1232 0.444 1.2541,7-1|H 3.6282 1.5167 0.9189,2-1|H -3.6282 1.5159 -0.9192,3-1',
  'N1\',N2\'-dimethyloxalamidine|C4H10N4|425671|3d|18|17|N -1.4309 -0.6258 0.5219|N 1.4308 -0.6262 -0.5215|N -1.1102 1.086 -1.1589|N 1.1104 1.0865 1.1584|C -0.7358 0.2089 -0.1727,0-2,2-1|C 0.7359 0.209 0.1728,1-2,3-1,4-1|C -2.859 -0.6691 0.2334,0-1|C 2.8589 -0.6692 -0.2333,1-1|H -2.0736 1.1662 -1.4652,2-1|H -0.4349 1.6886 -1.6178,2-1|H 0.4349 1.6889 1.6175,3-1|H 2.0736 1.1663 1.465,3-1|H -3.3312 -1.4116 0.8842,6-1|H -3.05 -0.9708 -0.8019,6-1|H -3.3379 0.2951 0.4335,6-1|H 3.0502 -0.9707 0.802,7-1|H 3.3376 0.2952 -0.4337,7-1|H 3.3311 -1.4118 -0.8841,7-1',
  'N1\',N2\'-dimethyloxalohydrazide|C4H10N4O2|37166|3d|20|19|O -1.0919 -1.478 -1.0649|O 1.0919 -1.4775 1.0652|N -1.4551 0.1947 0.5428|N 1.4552 0.1944 -0.543|N -2.8111 0.3164 0.2929,2-1|N 2.811 0.3163 -0.2927,3-1|C -0.7257 -0.7151 -0.1849,0-2,2-1|C 0.7258 -0.7151 0.1848,1-2,3-1,6-1|C -3.1305 1.6819 -0.101,4-1|C 3.1304 1.682 0.1009,5-1|H -1.0402 0.7771 1.264,2-1|H 1.0404 0.7766 -1.2643,3-1|H -3.2934 0.0954 1.1633,4-1|H 3.2936 0.0949 -1.163,5-1|H -2.612 1.9572 -1.0257,8-1|H -2.8646 2.3998 0.6823,8-1|H -4.2057 1.7669 -0.2863,8-1|H 2.8647 2.3997 -0.6828,9-1|H 4.2056 1.767 0.2864,9-1|H 2.6117 1.9575 1.0253,9-1',
  'N1\',N3\'-dihydroxy-2-keto-malonamidine|C3H6N4O3|6850575|3d|16|15|O 0.0020 -1.2637 1.5148|O 3.0177 1.2162 -0.2569|O -3.0163 1.2182 -0.2536|N 1.8522 -1.0479 -1.0154|N -1.8575 -1.046 -1.0166|N 1.792 0.9379 0.3547,1-1|N -1.7903 0.9368 0.3559,2-1|C 3.0E-4 -0.5818 0.5015,0-2|C 1.3242 -0.1844 -0.0918,3-1,5-2,7-1|C -1.3243 -0.1853 -0.0926,4-1,6-2,7-1|H 1.377 -1.9038 -1.2817,3-1|H 2.7408 -0.8535 -1.4643,3-1|H -2.7467 -0.8484 -1.4629,4-1|H -1.3851 -1.9027 -1.2856,4-1|H 3.2539 2.0638 0.1562,1-1|H -3.2506 2.0655 0.1612,2-1',
  'N2\'-methyloxalamidine|C3H8N4|22901556|3d|15|14|N -1.1127 0.7623 0.0213|N -0.5917 -1.5992 -0.0617|N 1.7645 0.3079 -1.1724|N 1.6639 0.2043 1.2031|C -0.322 -0.2555 -0.0065,0-2,1-1|C 1.138 0.1115 0.0253,2-1,3-2,4-1|C -2.54 0.4687 -0.0091,0-1|H 0.1517 -2.2898 -0.0793,1-1|H -1.5416 -1.9528 -0.0883,1-1|H -2.8466 -0.1219 0.8607,6-1|H -2.8227 -0.0522 -0.9299,6-1|H -3.0977 1.41 0.0201,6-1|H 1.2727 0.2133 -2.0549,2-1|H 2.7468 0.5565 -1.2166,2-1|H 2.6536 0.4562 1.1044,3-1',
  'N2-ethyloxalohydrazide|C4H10N4O2|18522885|3d|20|19|O 0.3314 -1.8197 -0.2726|O -1.7914 -0.3886 1.354|N 1.1236 0.2838 0.3852|N 0.7798 1.5693 0.7958,2-1|N -1.7984 0.2797 -0.8974|N -3.113 0.6959 -0.9003,4-1|C 2.5387 -0.0184 0.2751,2-1|C 3.0397 0.2934 -1.097,6-1|C 0.1577 -0.6645 0.0949,0-2,2-1|C -1.2681 -0.231 0.2623,1-2,4-1,8-1|H 3.0932 0.5471 1.0328,6-1|H 2.689 -1.0833 0.4866,6-1|H 2.5009 -0.2779 -1.8608,7-1|H 2.9223 1.3554 -1.3381,7-1|H 4.1029 0.0474 -1.1828,7-1|H 1.163 1.7016 1.7308,3-1|H 1.2652 2.2267 0.1872,3-1|H -1.2657 0.3572 -1.7581,4-1|H -3.5859 0.1775 -1.6395,5-1|H -3.114 1.6712 -1.196,5-1',
  'O-(1-amino-2-aminooxy-ethyl)hydroxylamine|C2H9N3O2|19909469|3d|16|15|O -1.1674 0.7032 -0.676|O 1.6759 0.7352 0.2052|N -1.1421 -1.57 0.0951|N -2.2333 0.7906 0.3132,0-1|N 2.6192 -0.2233 -0.3459,1-1|C -0.3483 -0.4296 -0.3577,0-1,2-1|C 0.5961 -0.0062 0.7661,1-1,5-1|H 0.1887 -0.7005 -1.2719,5-1|H 0.9974 -0.8666 1.3191,6-1|H 0.1092 0.6449 1.4998,6-1|H -0.5308 -2.3676 0.2656,2-1|H -1.7778 -1.8509 -0.6502,2-1|H -3.0507 0.786 -0.2948,3-1|H -2.1128 1.751 0.631,3-1|H 3.4724 0.0563 0.1357,4-1|H 2.699 0.1212 -1.3015,4-1',
  'O-(1-aminobutyl)hydroxylamine|C4H12N2O|17945596|3d|19|18|O 1.1363 -0.7153 0.4725|N 1.4635 1.6209 0.0348|N 2.3173 -1.2559 -0.1866,0-1|C -0.7849 0.6809 0.0911|C 0.6847 0.4206 -0.2719,0-1,1-1,3-1|C -1.6797 -0.5209 -0.2312,3-1|C -3.1373 -0.2303 0.0912,5-1|H -0.8679 0.8943 1.1652,3-1|H -1.1525 1.5628 -0.4488,3-1|H 0.7461 0.2106 -1.3483,4-1|H -1.3593 -1.3988 0.3409,5-1|H -1.5908 -0.7747 -1.2938,5-1|H -3.5061 0.6202 -0.4911,6-1|H -3.2658 -0.0013 1.1539,6-1|H -3.7585 -1.0994 -0.1467,6-1|H 1.1264 2.4016 -0.5271,1-1|H 2.4328 1.4674 -0.2396,1-1|H 2.9794 -1.2521 0.5877,2-1|H 2.0286 -2.224 -0.3182,2-1',
  'O-(1-aminoethyl)hydroxylamine|C2H8N2O|20358534|3d|13|12|O 0.726 0.5303 0.3999|N -0.7025 -1.3847 0.1345|N 1.9511 0.0089 -0.1914,0-1|C -0.387 -0.0274 -0.3058,0-1,1-1|C -1.5876 0.8729 -0.0372,3-1|H -0.19 -0.0253 -1.3855,3-1|H -1.8082 0.9338 1.0349,4-1|H -2.482 0.5186 -0.5602,4-1|H -1.376 1.8953 -0.3698,4-1|H 0.1192 -1.9738 0.0069,1-1|H -0.8953 -1.3804 1.1353,1-1|H 2.4374 0.8781 -0.4056,2-1|H 2.403 -0.3816 0.6339,2-1',
  'O-(1-aminooxybutyl)hydroxylamine|C4H12N2O2|21199883|3d|20|19|O 0.6664 -1.3544 0.2313|O 1.4945 0.842 0.4399|N 1.9865 -1.8077 -0.183,0-1|N 1.5896 2.0867 -0.3096,1-1|C -0.8798 0.4795 0.2523|C -2.0008 -0.381 -0.3338,4-1|C 0.5136 0.0082 -0.1876,0-1,1-1,4-1|C -3.37 0.1266 0.0906,5-1|H -0.9398 0.4465 1.3482,4-1|H -1.031 1.5281 -0.0303,4-1|H -1.9384 -0.3749 -1.4281,5-1|H -1.8944 -1.4216 -0.0076,5-1|H 0.6021 0.0529 -1.2828,6-1|H -3.4759 0.1054 1.18,7-1|H -3.5309 1.1541 -0.2508,7-1|H -4.1569 -0.501 -0.3395,7-1|H 2.5742 -0.9902 -0.0274,2-1|H 1.859 -1.9176 -1.1876,2-1|H 1.428 2.7639 0.4343,3-1|H 2.5883 2.1067 -0.5095,3-1',
  'O-(1-aminooxyethyl)hydroxylamine|C2H8N2O2|19105393|3d|14|13|O -0.7363 -0.6268 0.4817|O 1.3658 0.3905 0.1293|N -1.9767 -0.9217 -0.2216,0-1|N 1.9498 -0.9175 -0.1309,1-1|C -0.0096 0.3482 -0.2709,0-1,1-1|C -0.593 1.7273 0.0124,4-1|H -0.0454 0.1365 -1.3493,4-1|H -0.5627 1.9409 1.0872,5-1|H -1.6357 1.8152 -0.3057,5-1|H -0.0076 2.5051 -0.489,5-1|H -2.0778 -0.1873 -0.92,2-1|H -2.6554 -0.7009 0.5063,2-1|H 2.0316 -0.9072 -1.1462,3-1|H 1.2013 -1.5619 0.1189,3-1',
  'O-(1-aminopropyl)hydroxylamine|C3H10N2O|17945598|3d|16|15|O 0.7285 0.6481 -0.471|N 0.6927 -1.7062 -0.0132|N 1.9607 1.014 0.214,0-1|C -1.3863 -0.4406 -0.1307|C 0.0951 -0.4007 0.2696,0-1,1-1,3-1|C -2.0906 0.8855 0.1312,3-1|H 0.153 -0.1952 1.3473,4-1|H -1.9058 -1.2348 0.4192,3-1|H -1.4797 -0.6651 -1.201,3-1|H -1.6622 1.6933 -0.4702,5-1|H -3.1516 0.8044 -0.1258,5-1|H -2.0178 1.1649 1.187,5-1|H 0.2017 -2.4289 0.5119,1-1|H 1.6566 -1.7239 0.3139,1-1|H 2.283 0.1441 0.6323,2-1|H 1.6055 1.6081 0.9615,2-1',
  'O-(1-aminovinyl)hydroxylamine|C2H6N2O|108603|3d|11|10|O 0.6587 -0.7948 2.0E-4|N -0.3757 1.3798 1.0E-4|N 1.8683 0.0137 -1.0E-4,0-1|C -0.4832 0.0149 -2.0E-4,0-1,1-1|C -1.6681 -0.6136 0,3-2|H 0.5432 1.8032 0.0010,1-1|H -1.2071 1.9573 7.0E-4,1-1|H -1.7277 -1.6971 1.0E-4,4-1|H -2.6018 -0.0604 0,4-1|H 2.3458 -0.3645 0.8168,2-1|H 2.3458 -0.3651 -0.8167,2-1',
  'O-(1-chloroallyl)hydroxylamine|C3H6ClNO|19981073|3d|12|11|Cl -0.429 1.87 0.0259|O -1.0233 -0.6099 -0.5065|N -2.2009 -0.7377 0.3416,1-1|C -0.0358 0.1349 0.2035,0-1,1-1|C 1.3201 -0.1109 -0.3859,3-1|C 2.369 -0.5464 0.3214,4-2|H -0.0424 -0.1057 1.2745,3-1|H 1.4508 0.0652 -1.451,4-1|H 3.3259 -0.7119 -0.1614,5-1|H 2.2946 -0.7439 1.385,5-1|H -2.2795 0.183 0.7705,2-1|H -1.8765 -1.3939 1.0499,2-1',
  'O-(1-chloroethyl)hydroxylamine|C2H6ClNO|22213794|3d|11|10|Cl 1.8514 -0.8257 -0.0185|O -0.7046 -0.5745 0.3959|N -1.981 -0.1773 -0.1807,1-1|C 0.3374 0.0695 -0.3315,0-1,1-1|C 0.4968 1.5081 0.1348,3-1|H 0.1562 0.0153 -1.411,3-1|H 0.6565 1.5574 1.2178,4-1|H 1.3357 2.0007 -0.3672,4-1|H -0.408 2.0889 -0.0733,4-1|H -2.3881 -1.0905 -0.3767,2-1|H -2.4549 0.181 0.6468,2-1',
  'O-(1-ethoxyethyl)hydroxylamine|C4H11NO2|19907613|3d|18|17|O -0.7886 0.4944 0.1884|O 1.2379 -0.6737 0.5169|N 2.431 -1.0851 -0.209,1-1|C 0.5678 0.3317 -0.247,0-1,1-1|C -1.654 -0.4869 -0.3673,0-1|C 1.2664 1.6669 -0.0206,3-1|C -3.0605 -0.2473 0.1387,4-1|H 0.5809 0.0885 -1.3184,3-1|H -1.6421 -0.4156 -1.4606,4-1|H -1.3183 -1.4871 -0.0721,4-1|H 1.2792 1.9175 1.0463,5-1|H 0.739 2.4742 -0.5391,5-1|H 2.3052 1.6458 -0.3636,5-1|H -3.0914 -0.3021 1.2319,6-1|H -3.4051 0.7541 -0.1395,6-1|H -3.7547 -0.9861 -0.2714,6-1|H 3.1428 -0.9357 0.5044,2-1|H 2.2783 -2.091 -0.2616,2-1',
  'O-(1-hydroperoxypropyl)hydroxylamine|C3H9NO3|22479655|3d|16|15|O 0.0269 1.3561 0.2325|O 1.1327 -0.7157 0.4388|O 1.3145 -1.9288 -0.3436,1-1|N 1.2667 1.9634 -0.2296,0-1|C -1.2704 -0.6603 0.3255|C 0.0346 -0.0209 -0.1608,0-1,1-1,4-1|C -2.5051 0.0062 -0.2628,4-1|H -1.3228 -0.596 1.4196,4-1|H -1.2834 -1.7282 0.0792,4-1|H 0.1006 -0.08 -1.256,5-1|H -2.4887 -0.0373 -1.3565,6-1|H -3.4096 -0.5041 0.0834,6-1|H -2.5767 1.0555 0.0398,6-1|H 1.1005 2.0311 -1.2324,3-1|H 1.9581 1.2317 -0.0731,3-1|H 0.926 -2.5306 0.314,2-1',
  'O-(1-methoxy-1-methyl-ethyl)hydroxylamine|C4H11NO2|13608208|3d|18|17|O 0.9288 -0.3248 -0.7642|O -0.8814 -0.3547 0.842|N -1.6444 -1.2954 0.031,1-1|C -0.0242 0.434 -0.0021,0-1,1-1|C -0.8788 1.2121 -1.0137,3-1|C 0.6763 1.4513 0.9086,3-1|C 1.8236 -1.1225 -0.0014,0-1|H -1.32 0.5475 -1.7652,4-1|H -1.6986 1.7459 -0.5209,4-1|H -0.2674 1.9324 -1.5692,4-1|H -0.048 2.1264 1.3781,5-1|H 1.4134 2.0425 0.3552,5-1|H 1.2018 0.949 1.7284,5-1|H 2.5408 -0.4951 0.5344,6-1|H 2.3841 -1.7576 -0.6932,6-1|H 1.2856 -1.7676 0.6986,6-1|H -1.4016 -2.1725 0.4886,2-1|H -2.5924 -1.0661 0.3252,2-1',
  'O-(1-methoxypropyl)hydroxylamine|C4H11NO2|23039234|3d|18|17|O 0.1096 -1.3413 0.2249|O -1.2095 0.603 0.417|N -1.5605 1.8046 -0.3263,1-1|C 1.1857 0.7993 0.3218|C -0.0416 0.027 -0.1774,0-1,1-1,3-1|C 2.4889 0.2615 -0.2501,3-1|C -0.9725 -2.1542 -0.2099,0-1|H 1.1057 1.8655 0.0833,3-1|H 1.2327 0.7353 1.4164,3-1|H -0.0974 0.0502 -1.2748,4-1|H 2.6617 -0.7762 0.0516,5-1|H 3.3329 0.8587 0.1095,5-1|H 2.4831 0.3068 -1.3438,5-1|H -0.7586 -3.1881 0.0741,6-1|H -1.0773 -2.1072 -1.2981,6-1|H -1.9057 -1.851 0.2737,6-1|H -0.7827 1.9753 -0.9612,2-1|H -1.4764 2.5058 0.4087,2-1',
  'O-(1-methylallyl)hydroxylamine|C4H9NO|12498587|3d|15|14|O -0.9322 0.7625 -0.3531|N -2.2344 0.5375 0.2517,0-1|C -0.0278 -0.1746 0.2258,0-1|C -0.5333 -1.5864 -0.0403,2-1|C 1.3224 0.0444 -0.3881,2-1|C 2.4052 0.4167 0.304,4-2|H 0.0217 -7.0E-4 1.3092,2-1|H -1.4332 -1.8194 0.5389,3-1|H -0.7869 -1.7275 -1.0977,3-1|H 0.221 -2.3328 0.234,3-1|H 1.4177 -0.0995 -1.4617,4-1|H 3.3544 0.5643 -0.1994,5-1|H 2.3666 0.5796 1.3753,5-1|H -2.8071 0.4074 -0.5809,1-1|H -2.4407 1.4711 0.6034,1-1',
  'O-(1-methylprop-2-ynyl)hydroxylamine|C4H7NO|15681289|3d|13|12|O -1.2993 0.1029 -0.3471|N -1.3728 1.4771 0.1213,0-1|C -0.2373 -0.5306 0.359,0-1|C -0.1517 -1.9878 -0.0711,2-1|C 1.0171 0.179 0.081,2-1|C 2.044 0.7593 -0.1431,4-3|H -0.459 -0.5029 1.4338,2-1|H 0.6509 -2.5159 0.4542,3-1|H 0.0293 -2.0717 -1.1491,3-1|H -1.0985 -2.5008 0.1293,3-1|H -2.3453 1.5198 0.422,1-1|H -1.3205 1.9794 -0.7637,1-1|H 2.9547 1.2741 -0.3421,5-1',
  'O-(2,2-diamino-1-methyl-ethyl)hydroxylamine|C3H11N3O|22743732|3d|18|17|O 1.3006 -0.6819 0.0093|N -2.0767 0.635 -0.6943|N -1.4378 -1.0961 0.7993|N 2.5856 -0.1306 -0.3804,0-1|C 0.3161 0.3249 -0.2453,0-1|C -1.0508 -0.3678 -0.4037,1-1,2-1,4-1|C 0.363 1.3166 0.9151,4-1|H 0.5326 0.8446 -1.1907,4-1|H -0.9947 -1.0836 -1.2322,5-1|H 0.2428 0.8094 1.879,6-1|H -0.4129 2.0831 0.8265,6-1|H 1.3235 1.8394 0.9689,6-1|H -2.9661 0.1653 -0.8574,1-1|H -1.8459 1.1203 -1.5603,1-1|H -0.7392 -1.8082 1.0077,2-1|H -2.312 -1.5907 0.6277,2-1|H 3.1074 -0.2501 0.4871,3-1|H 2.453 0.8737 -0.4812,3-1',
  'O-(2-amino-1-methyl-ethyl)hydroxylamine|C3H10N2O|21871745|3d|16|15|O -1.3564 0.2705 0.344|N 2.1762 -0.7281 -0.161|N -2.0563 -0.8536 -0.2534,0-1|C -0.0628 0.3307 -0.256,0-1|C 0.8181 -0.7565 0.3645,1-1,3-1|C 0.4812 1.7369 -0.0381,3-1|H -0.1371 0.1929 -1.3447,3-1|H 0.3976 -1.7534 0.1947,4-1|H 0.851 -0.6273 1.4531,4-1|H 0.5938 1.9509 1.0306,5-1|H -0.2199 2.4807 -0.433,5-1|H 1.4477 1.8843 -0.5288,5-1|H 2.1575 -0.8853 -1.1678,1-1|H 2.7112 -1.4975 0.2394,1-1|H -2.1081 -1.4878 0.5427,2-1|H -1.4139 -1.2814 -0.9174,2-1',
  'O-(2-aminoethyl)hydroxylamine|C2H8N2O|462074|3d|13|12|O 1.1838 0.511 -0.0035|N -2.3966 -0.3361 -0.0046|N 2.3698 -0.3308 -0.0012,0-1|C -1.2081 0.5038 0.0036,1-1|C 0.0511 -0.348 0.0057,0-1,3-1|H -1.2193 1.1537 0.8858,3-1|H -1.2107 1.1662 -0.8697,3-1|H 0.0742 -0.9916 -0.8831,4-1|H 0.0771 -0.981 0.902,4-1|H -2.4035 -0.9149 -0.8435,1-1|H -3.2269 0.2525 -0.057,1-1|H 2.8596 0.0398 0.8116,2-1|H 2.8548 0.0286 -0.8219,2-1',
  'O-(2-aminooxy-1,1-dimethyl-ethyl)hydroxylamine|C4H12N2O2|19105395|3d|20|19|O -1.0247 -0.6699 0.86|O 1.6687 0.0735 0.3838|N -1.0061 -1.8308 0.1073,0-1|N 2.8752 -0.1732 -0.2508,1-1|C -0.7012 0.3863 -0.0482,0-1|C 0.6858 0.1163 -0.6446,1-1,4-1|C -1.7598 0.4048 -1.1523,4-1|C -0.738 1.6931 0.7447,4-1|H 0.7213 -0.8148 -1.2259,5-1|H 0.9333 0.9346 -1.3365,5-1|H -1.6955 -0.4539 -1.8303,6-1|H -2.771 0.4022 -0.7282,6-1|H -1.6562 1.302 -1.7736,6-1|H -0.0541 1.6583 1.6002,7-1|H -1.7374 1.866 1.1607,7-1|H -0.4708 2.5516 0.1201,7-1|H -0.3475 -2.4163 0.6188,2-1|H -1.9319 -2.2207 0.2777,2-1|H 3.4544 0.6023 0.067,3-1|H 3.2127 -1.0046 0.2319,3-1',
  'O-(2-aminooxy-1-methyl-ethyl)hydroxylamine|C3H10N2O2|19105398|3d|17|16|O -1.0781 0.7245 -0.4869|O 1.6113 0.4949 0.2491|N -2.1741 1.2233 0.1961,0-1|N 2.9158 0.1935 -0.1063,1-1|C -0.6183 -0.3907 0.275,0-1|C 0.8376 -0.6509 -0.0901,1-1,4-1|C -1.4942 -1.5946 -0.037,4-1|H -0.6574 -0.1585 1.3495,4-1|H 1.2085 -1.5287 0.4552,5-1|H 0.9211 -0.8328 -1.1701,5-1|H -2.5322 -1.4263 0.2683,6-1|H -1.5121 -1.7975 -1.1137,6-1|H -1.1329 -2.4894 0.4797,6-1|H -1.92 2.1993 0.3398,2-1|H -2.902 1.2148 -0.5168,2-1|H 3.1602 0.9652 -0.7248,3-1|H 3.4229 0.3472 0.7638,3-1',
  'O-(2-aminooxy-1-methyl-propyl)hydroxylamine|C4H12N2O2|19105387|3d|20|19|O -1.3884 0.3742 0.646|O 1.3912 -0.3677 0.6526|N -2.7316 0.4595 0.3215,0-1|N 2.7312 -0.4609 0.3168,1-1|C -0.7462 -0.1914 -0.4949,0-1|C 0.7408 0.1894 -0.488,1-1,4-1|C -0.9583 -1.7008 -0.4748,4-1|C 0.9613 1.6976 -0.4792,5-1|H -1.1789 0.219 -1.4201,4-1|H 1.1751 -0.2241 -1.4113,5-1|H -0.6325 -2.1349 0.4769,6-1|H -0.409 -2.1867 -1.2874,6-1|H -2.0174 -1.9561 -0.587,6-1|H 0.637 2.1402 0.4692,7-1|H 2.0215 1.9478 -0.593,7-1|H 0.4142 2.1803 -1.2952,7-1|H -3.1765 -0.0469 1.0854,2-1|H -2.933 1.4469 0.4717,2-1|H 3.1848 0.0507 1.0721,3-1|H 2.9303 -1.4475 0.4739,3-1',
  'O-(2-aminooxybutyl)hydroxylamine|C4H12N2O2|19105391|3d|20|19|O 1.4148 0.7596 0.6017|O -2.0445 -0.3187 0.1557|N 2.3202 1.3718 -0.3552,0-1|N -2.6525 0.817 -0.518,1-1|C 0.2689 0.3158 -0.1244,0-1|C 0.5999 -1.014 -0.8045,4-1|C -0.8973 0.1621 0.8484,1-1,4-1|C 0.9903 -2.0936 0.1964,5-1|H -6.0E-4 1.0515 -0.8945,4-1|H 1.4389 -0.8794 -1.4975,5-1|H -0.247 -1.3635 -1.406,5-1|H -0.6631 -0.534 1.6605,6-1|H -1.1106 1.1161 1.3505,6-1|H 0.1421 -2.4085 0.8105,7-1|H 1.3393 -2.9817 -0.3418,7-1|H 1.8016 -1.77 0.8554,7-1|H 3.1699 0.8389 -0.1759,2-1|H 2.4545 2.2863 0.0733,2-1|H -3.6042 0.759 -0.1593,3-1|H -2.6811 0.4719 -1.4761,3-1',
  'O-(2-aminooxyethyl)hydroxylamine|C2H8N2O2|3744427|3d|14|13|O 1.735 0.5403 -0.0036|O -1.735 -0.5403 -0.0036|N 2.9676 -0.2313 -0.0032,0-1|N -2.9675 0.2313 -0.0032,1-1|C 0.6539 -0.384 0.0068,0-1|C -0.6539 0.3841 0.0068,1-1,4-1|H 0.7026 -1.0343 -0.876,4-1|H 0.7089 -1.0235 0.8969,4-1|H -0.7025 1.0343 -0.8761,5-1|H -0.709 1.0236 0.8969,5-1|H 3.4363 0.1666 0.8092,2-1|H 3.43 0.1558 -0.8244,2-1|H -3.4363 -0.1667 0.8092,3-1|H -3.43 -0.1558 -0.8243,3-1',
  'O-(2-aminopropyl)hydroxylamine|C3H10N2O|20347898|3d|16|15|O 1.3766 -0.3433 0.2981|N -2.0497 0.9649 -0.0864|N 2.6435 0.1851 -0.1818,0-1|C -1.0085 0.027 0.3299,1-1|C 0.3517 0.5362 -0.1482,0-1,3-1|C -1.3137 -1.3699 -0.2116,3-1|H -1.0006 -0.034 1.425,3-1|H 0.3637 0.5973 -1.245,4-1|H 0.5288 1.5407 0.2587,4-1|H -1.3145 -1.3829 -1.3074,5-1|H -2.2955 -1.7159 0.1305,5-1|H -0.5721 -2.0977 0.134,5-1|H -1.876 1.8788 0.3299,1-1|H -2.9534 0.6548 0.2686,1-1|H 2.6525 1.1322 0.1924,2-1|H 2.5022 0.2341 -1.189,2-1',
  'O-(2-chloroallyl)hydroxylamine|C3H6ClNO|15009994|3d|12|11|Cl -1.4894 1.5058 0.0352|O 1.308 0.2111 -0.4145|N 2.6292 -0.0421 0.0165,1-1|C 0.4161 -0.4022 0.5073,1-1|C -0.9948 -0.1531 0.08,0-1,3-1|C -1.869 -1.1195 -0.2245,4-2|H 0.6222 -1.4797 0.551,3-1|H 0.5725 0.0139 1.5112,3-1|H -2.8894 -0.8942 -0.5173,5-1|H -1.5826 -2.1654 -0.189,5-1|H 3.0384 -0.4714 -0.8118,2-1|H 3.0119 0.9002 0.0749,2-1',
  'O-(2-chloroethyl)hydroxylamine|C2H6ClNO|416226|3d|11|10|Cl -2.0664 0.8292 -0.1516|O 0.8986 0.3205 0.366|N 2.2603 0.2825 -0.1438,1-1|C 0.1708 -0.7129 -0.2835,1-1|C -1.2633 -0.7193 0.2128,0-1,3-1|H 0.632 -1.6821 -0.0577,3-1|H 0.1941 -0.5597 -1.3699,3-1|H -1.8398 -1.5194 -0.2595,4-1|H -1.2984 -0.8444 1.299,4-1|H 2.7831 0.2043 0.7272,2-1|H 2.367 1.2446 -0.4616,2-1',
  'O-(2-ethoxyethyl)hydroxylamine|C4H11NO2|13689301|3d|18|17|O 1.1778 0.2902 -0.0078|O -2.3759 -0.4714 -0.0061|N -3.5334 0.4087 0.0019,1-1|C 0.0173 -0.5324 -4.0E-4,0-1|C -1.2154 0.3511 0.0072,1-1,3-1|C 2.3669 -0.4872 0.0069,0-1|C 3.5628 0.441 -0.0017,5-1|H 0.0083 -1.1793 -0.886,3-1|H 0.0167 -1.1798 0.8848,3-1|H -1.2064 1.0084 -0.8715,4-1|H -1.2105 0.9874 0.9014,4-1|H 2.3911 -1.111 0.9075,5-1|H 2.3968 -1.1356 -0.8758,5-1|H 4.4979 -0.126 0.0093,6-1|H 3.548 1.0808 -0.8903,6-1|H 3.5419 1.105 0.8687,6-1|H -4.0349 0.0499 0.813,2-1|H -4.0305 0.0702 -0.8205,2-1',
  'O-(2-hydroperoxypropyl)hydroxylamine|C3H9NO3|22479446|3d|16|15|O -1.3794 -0.7849 -0.1894|O 1.5381 -0.2407 -0.4528|O -0.5553 -1.893 0.2582,0-1|N 2.2632 0.3413 0.6647,1-1|C -0.6768 0.3865 0.2229,0-1|C 0.4589 0.6347 -0.7617,1-1,4-1|C -1.6486 1.5562 0.2581,4-1|H -0.3082 0.2309 1.2444,4-1|H 0.1423 0.4074 -1.7858,5-1|H 0.804 1.6764 -0.7444,5-1|H -2.0864 1.7311 -0.731,6-1|H -2.4816 1.3395 0.9356,6-1|H -1.1564 2.4744 0.5924,6-1|H 3.2041 0.3815 0.2759,3-1|H 2.2529 -0.4386 1.3204,3-1|H -0.1724 -2.0921 -0.6132,2-1',
  'O-(2-methoxy-1-methyl-ethyl)hydroxylamine|C4H11NO2|20223808|3d|18|17|O -1.6094 0.4449 -0.5077|O 1.9581 -0.2171 -0.2828|N -2.5979 0.5283 0.5538,0-1|C -0.4104 -0.0692 0.07,0-1|C 0.7572 0.319 -0.8282,1-1,3-1|C -0.5348 -1.5797 0.1997,3-1|C 2.4373 0.5739 0.7951,1-1|H -0.2669 0.3647 1.0671,3-1|H 0.621 -0.1088 -1.8282,4-1|H 0.8235 1.4052 -0.9655,4-1|H -0.7136 -2.0423 -0.7776,5-1|H 0.3634 -2.0262 0.6369,5-1|H -1.3841 -1.8566 0.8335,5-1|H 3.4248 0.1957 1.0752,6-1|H 1.791 0.4911 1.6724,6-1|H 2.5474 1.6218 0.4989,6-1|H -3.3584 -0.0119 0.1439,2-1|H -2.8662 1.5086 0.4827,2-1',
  'O-(2-methoxyethyl)hydroxylamine|C3H9NO2|10701791|3d|15|14|O 1.738 0.5001 -0.0094|O -1.7459 -0.5351 -0.0050|N -2.9682 0.2525 0.0021,1-1|C 0.6449 -0.41 -3.0E-4,0-1|C -0.6527 0.3751 0.0066,1-1,3-1|C 2.9839 -0.1826 0.0061,0-1|H 0.6864 -1.0571 -0.8849,3-1|H 0.6956 -1.0542 0.8859,3-1|H -0.6952 1.0298 -0.8732,4-1|H -0.697 1.0112 0.8997,4-1|H 3.7847 0.5618 -0.0048,5-1|H 3.0849 -0.8169 -0.8799,5-1|H 3.0799 -0.7853 0.9144,5-1|H -3.44 -0.1429 0.8139,2-1|H -3.4377 -0.1249 -0.8197,2-1',
  'O-(2-methoxypropyl)hydroxylamine|C4H11NO2|13509555|3d|18|17|O -1.0607 0.7921 -0.321|O 1.6518 0.4765 0.287|N 3.0134 0.218 -0.1519,1-1|C -0.5841 -0.3927 0.3153,0-1|C 0.8544 -0.6273 -0.1279,1-1,3-1|C -1.4834 -1.5562 -0.074,3-1|C -2.3914 1.0896 0.0725,0-1|H -0.5978 -0.24 1.4018,3-1|H 1.2429 -1.5507 0.3188,4-1|H 0.9014 -0.7054 -1.2216,4-1|H -1.0444 -2.5096 0.2388,5-1|H -2.4662 -1.4913 0.4039,5-1|H -1.6469 -1.5891 -1.1569,5-1|H -2.5277 0.9982 1.1549,6-1|H -3.1107 0.4659 -0.4659,6-1|H -2.5955 2.1282 -0.2052,6-1|H 3.5144 0.3097 0.7305,2-1|H 3.2024 1.0666 -0.6832,2-1',
  'O-(2-methylallyl)hydroxylamine|C4H9NO|12498585|3d|15|14|O -1.2965 0.2248 -0.4188|N -2.6437 -0.0965 0.0257,0-1|C 1.0208 -0.0738 0.0791|C -0.3905 -0.3774 0.4956,0-1,2-1|C 1.4198 1.3733 0.0408,2-1|C 1.8902 -1.0504 -0.2223,2-2|H -0.5678 -1.4602 0.5235,3-1|H -0.5606 0.0215 1.5039,3-1|H 1.2643 1.8356 1.021,4-1|H 0.8237 1.917 -0.699,4-1|H 2.4748 1.5027 -0.2233,4-1|H 1.6016 -2.0956 -0.1855,5-1|H 2.911 -0.8274 -0.5143,5-1|H -3.0239 -0.5164 -0.8211,1-1|H -3.0452 0.8375 0.0927,1-1',
  'O-(2-methylprop-1-enyl)hydroxylamine|C4H9NO|14177407|3d|15|14|O -1.3986 -0.4647 0|N -2.6239 0.3101 1.0E-4,0-1|C 0.9412 0.0485 -2.0E-4|C 2.0357 1.0763 1.0E-4,2-1|C 1.3952 -1.3825 1.0E-4,2-1|C -0.3496 0.4122 -1.0E-4,0-1,2-2|H 2.6649 0.9606 -0.8884,3-1|H 1.6448 2.0994 1.0E-4,3-1|H 2.6645 0.9605 0.8889,3-1|H 2.0017 -1.5864 0.8886,4-1|H 0.5601 -2.0899 0,4-1|H 2.002 -1.5867 -0.8881,4-1|H -0.6319 1.4582 -1.0E-4,5-1|H -3.0938 -0.0782 -0.8165,1-1|H -3.0938 -0.0785 0.8166,1-1',
  'O-(2-vinyloxyethyl)hydroxylamine|C4H9NO2|21867017|3d|16|15|O 1.1754 0.3975 0.1675|O -2.3357 -0.5042 -0.0939|N -3.5311 0.3232 -0.063,1-1|C 0.0547 -0.4682 0.0335,0-1|C -1.2159 0.3595 0.0606,1-1,3-1|C 2.3433 -0.2895 0.1711,0-1|C 3.5094 0.1817 -0.2758,5-2|H 0.1137 -1.0268 -0.9099,3-1|H 0.0252 -1.1981 0.8537,3-1|H -1.185 1.1001 -0.749,4-1|H -1.2754 0.9044 1.0115,4-1|H 2.2753 -1.2842 0.5921,5-1|H -3.364 0.9914 -0.813,2-1|H -3.4485 0.8079 0.8288,2-1|H 4.4047 -0.4281 -0.2316,6-1|H 3.5865 1.1802 -0.6914,6-1',
  'O-(3,3-dichloroallyl)hydroxylamine|C3H5Cl2NO|14328348|3d|12|11|Cl 2.8792 0.9466 -0.221|Cl 1.6228 -1.7153 -0.1147|O -1.9645 0.4327 -0.4082|N -3.2409 -0.2127 -0.1455,2-1|C -1.0369 -0.0487 0.556,2-1|C 0.2885 0.601 0.3084,4-1|C 1.4518 -0.0036 0.0251,0-1,1-1,5-2|H -0.9855 -1.141 0.5009,4-1|H -1.3779 0.2284 1.5612,4-1|H 0.2761 1.6883 0.3797,5-1|H -3.4356 -0.6192 -1.0592,3-1|H -3.8462 0.6018 -0.0547,3-1',
  'O-(3-amino-1-methyl-propyl)hydroxylamine|C4H12N2O|19968678|3d|19|18|O 1.105 -0.7159 0.4853|N -3.0846 -0.1987 0.112|N 2.2625 -1.2752 -0.1928,0-1|C 0.6667 0.405 -0.2775,0-1|C -0.8009 0.6953 0.0527,3-1|C -1.7014 -0.5097 -0.2309,1-1,4-1|C 1.5527 1.5992 0.0512,3-1|H 0.7343 0.1832 -1.3519,3-1|H -1.1428 1.5642 -0.5236,4-1|H -0.8877 0.9531 1.1167,4-1|H -1.6416 -0.7841 -1.2898,5-1|H -1.3838 -1.3766 0.3574,5-1|H 1.5491 1.8044 1.1276,6-1|H 2.5945 1.4125 -0.2295,6-1|H 1.2163 2.4974 -0.4761,6-1|H -3.6793 -0.9892 -0.1334,1-1|H -3.4089 0.5876 -0.4496,1-1|H 1.962 -2.2419 -0.3078,2-1|H 2.9433 -1.2704 0.5652,2-1',
  'O-(3-amino-2-chloro-propyl)hydroxylamine|C3H9ClN2O|15153710|3d|16|15|Cl -0.6269 -2.1893 0.2027|O 1.4077 0.1088 0.4659|N -1.7833 1.6746 -0.0475|N 2.6548 0.5975 0.1098,1-1|C -0.7431 -0.5287 -0.4736,0-1|C -1.5748 0.3315 0.4846,2-1,4-1|C 0.6657 0.0056 -0.7419,1-1,4-1|H -1.2716 -0.6298 -1.4285,4-1|H -1.0844 0.4108 1.4613,5-1|H -2.5543 -0.1325 0.6499,5-1|H 1.1823 -0.6712 -1.4369,6-1|H 0.5998 0.9904 -1.2233,6-1|H -2.3942 2.1957 0.58,2-1|H -2.2715 1.6173 -0.9403,2-1|H 3.285 -0.103 0.4971,3-1|H 2.7436 1.4247 0.6979,3-1',
  'O-(3-amino-2-methyl-propyl)hydroxylamine|C4H12N2O|19968681|3d|19|18|O 1.7819 0.1219 0.3249|N -2.1824 -1.4334 0.1149|N 2.8499 -0.7242 -0.183,0-1|C -0.6128 0.4857 0.2943|C -1.9663 -0.0305 -0.223,1-1,3-1|C 0.5585 -0.3705 -0.208,0-1,3-1|C -0.4289 1.951 -0.1201,3-1|H -0.6132 0.4571 1.3924,3-1|H -2.7796 0.5687 0.2022,4-1|H -2.0177 0.077 -1.3126,4-1|H 0.5893 -0.343 -1.3053,5-1|H 0.4253 -1.4109 0.1119,5-1|H -0.3757 2.0514 -1.2095,6-1|H -1.2659 2.5615 0.2357,6-1|H 0.488 2.3719 0.305,6-1|H -3.1133 -1.7149 -0.1893,1-1|H -2.1651 -1.5474 1.1276,1-1|H 2.7232 -0.672 -1.192,2-1|H 2.574 -1.6522 0.1325,2-1',
  'O-(3-aminobutyl)hydroxylamine|C4H12N2O|10154020|3d|19|18|O -2.1354 0.4845 -0.2531|N 1.7647 -1.3792 -0.234|N -3.2714 -0.276 0.1019,0-1|C 1.5766 -0.0485 0.3438,1-1|C 0.2713 0.5943 -0.1472,3-1|C -0.9803 -0.199 0.2183,0-1,4-1|C 2.7745 0.8238 -0.0296,3-1|H 1.5426 -0.1433 1.4357,3-1|H 0.2987 0.7319 -1.2367,4-1|H 0.1792 1.606 0.2694,4-1|H -1.0396 -0.3123 1.3082,5-1|H -0.9507 -1.1943 -0.2401,5-1|H 2.6757 1.823 0.4084,6-1|H 3.7094 0.3909 0.3438,6-1|H 2.8654 0.9402 -1.1156,6-1|H 1.0497 -2.0145 0.1166,1-1|H 2.6565 -1.7646 0.0748,1-1|H -3.8259 0.4074 0.6151,2-1|H -3.727 -0.4014 -0.8007,2-1',
  'O-(3-aminooxy-2-methyl-propyl)hydroxylamine|C4H12N2O2|19105392|3d|20|19|O -2.4206 -0.1596 -0.3173|O 2.4161 -0.1573 -0.315|N -3.5848 0.5907 0.1259,0-1|N 3.5786 0.598 0.1245,1-1|C -0.0011 -0.236 -0.2604|C -1.268 0.5115 0.1764,0-1,4-1|C 1.2618 0.5148 0.1717,1-1,4-1|C 0.018 -1.6622 0.2942,4-1|H -0.0039 -0.3275 -1.3547,4-1|H -1.2374 1.5327 -0.2247,5-1|H -1.3045 0.5667 1.2722,5-1|H 1.2302 1.5331 -0.2366,6-1|H 1.2976 0.5794 1.2672,6-1|H 0.0317 -1.6606 1.3895,7-1|H -0.8641 -2.2242 -0.0301,7-1|H 0.897 -2.2144 -0.054,7-1|H -3.4042 1.526 -0.234,2-1|H -3.4739 0.6041 1.1381,2-1|H 3.4669 0.617 1.1365,3-1|H 3.3962 1.5309 -0.2407,3-1',
  'O-(3-aminooxybut-3-enyl)hydroxylamine|C4H10N2O2|23177870|3d|18|17|O -1.6801 -0.0321 0.541|O 1.4931 0.6128 -0.7827|N -2.9138 0.7031 0.3117,0-1|N 1.3182 1.7994 0.024,1-1|C 0.0481 -1.3249 -0.5312|C -1.2479 -0.5414 -0.7141,0-1,4-1|C 1.1647 -0.472 0.0067,1-1,4-1|C 1.8177 -0.7449 1.1447,6-2|H -0.1386 -2.166 0.148,4-1|H 0.3561 -1.7498 -1.4938,4-1|H -1.099 0.2781 -1.4288,5-1|H -2.0085 -1.2198 -1.1212,5-1|H 2.6366 -0.125 1.4944,7-1|H 1.5549 -1.6064 1.7495,7-1|H -3.503 0.0211 -0.1624,2-1|H -2.6304 1.4125 -0.3619,2-1|H 2.2326 2.2375 -0.0783,3-1|H 0.6744 2.3335 -0.558,3-1',
  'O-(3-aminooxybutyl)hydroxylamine|C4H12N2O2|13668611|3d|20|19|O 1.4978 -0.8539 0.3837|O -2.5672 0.3582 0.2161|N 2.7928 -1.2893 -0.1119,0-1|N -3.5892 -0.622 -0.1157,1-1|C 1.1654 0.3518 -0.2993,0-1|C -0.2203 0.8343 0.1329,4-1|C -1.3162 -0.1717 -0.2015,1-1,5-1|C 2.237 1.3924 -0.0044,4-1|H 1.1397 0.156 -1.3799,4-1|H -0.2349 1.0129 1.216,5-1|H -0.4556 1.7959 -0.3398,5-1|H -1.3368 -0.3543 -1.283,6-1|H -1.1316 -1.1209 0.316,6-1|H 3.2002 1.1431 -0.4615,7-1|H 2.4068 1.488 1.074,7-1|H 1.9452 2.3732 -0.3951,7-1|H 2.5672 -2.2346 -0.4176,2-1|H 3.3063 -1.3816 0.7632,2-1|H -4.2235 -0.0491 -0.6703,3-1|H -4.0301 -0.7466 0.7943,3-1',
  'O-(3-aminooxypropyl)hydroxylamine|C3H10N2O2|19105389|3d|17|16|O 2.3974 0.4841 0.0050|O -2.4034 0.4871 0.0063|N 3.5794 -0.3635 0.0083,0-1|N -3.5787 -0.3698 0.0079,1-1|C 0.0047 0.4874 -0.0112|C 1.2607 -0.3683 -0.0074,0-1,4-1|C -1.26 -0.357 -0.0089,1-1,4-1|H 0.0064 1.1608 0.8555,4-1|H 0.0073 1.1565 -0.8812,4-1|H 1.2642 -1.0103 0.8823,5-1|H 1.2754 -1.0013 -0.9034,5-1|H -1.2632 -1.0029 0.8783,6-1|H -1.2751 -0.9895 -0.9056,6-1|H 3.4491 -0.938 -0.8224,2-1|H 3.4388 -0.9458 0.8318,2-1|H -3.4336 -0.9529 0.8301,3-1|H -3.4446 -0.9411 -0.8243,3-1',
  'O-(3-aminoperoxypropoxy)hydroxylamine|C3H10N2O4|20689917|3d|19|18|O -2.4026 0.4092 -0.184|O 2.3982 0.4019 -0.1834|O -3.5454 -0.4723 -0.0099,0-1|O 3.5464 -0.4725 -0.0085,1-1|N -4.7334 0.2905 0.3281,2-1|N 4.7305 0.2981 0.3258,3-1|C 0.0055 0.404 -0.2006|C -1.2599 -0.4229 -0.0359,0-1,6-1|C 1.2607 -0.4359 -0.0316,1-1,6-1|H 0.0088 0.8931 -1.1831,6-1|H 0.0078 1.232 0.5198,6-1|H -1.295 -1.2154 -0.7923,7-1|H -1.2831 -0.885 0.9578,7-1|H 1.2829 -0.8937 0.964,8-1|H 1.2944 -1.2288 -0.7873,8-1|H -5.3728 -0.0282 -0.398,4-1|H -5.015 -0.1748 1.1894,4-1|H 5.016 -0.1633 1.188,5-1|H 5.3706 -0.0189 -0.4005,5-1',
  'O-(3-aminopropyl)hydroxylamine|C3H10N2O|65020|3d|16|15|O 1.7788 0.5359 -0.0010|N -3.0552 0.2323 -0.0112|N 3.0106 -0.2377 -0.0077,0-1|C -0.6121 0.3937 0.0121|C -1.8186 -0.5395 0.0029,1-1,3-1|C 0.6965 -0.3847 0.0049,0-1,3-1|H -0.6365 1.0624 -0.8583,3-1|H -0.6379 1.0484 0.8929,3-1|H -1.8089 -1.1853 0.8874,4-1|H -1.7931 -1.1889 -0.8787,4-1|H 0.7489 -1.0194 -0.8883,5-1|H 0.7579 -1.0204 0.8969,5-1|H -3.0684 0.8434 -0.8271,1-1|H -3.0833 0.849 0.8,1-1|H 3.481 0.1543 0.8065,2-1|H 3.4721 0.1543 -0.827,2-1',
  'O-(3-azidopropyl)hydroxylamine|C3H8N4O|21831289|3d|16|15|O 2.8237 0.1552 -0.2249|N -1.4197 -0.182 -0.3495|N 3.6174 -1.0131 0.1221,0-1|N -2.6197 -0.3865 -0.0913,1-2|N -3.7197 -0.5798 0.1406,3-2|C 0.6346 1.123 -0.1328|C 1.4942 -0.0857 0.2167,0-1,5-1|C -0.8108 0.9689 0.319,1-1,5-1|H 1.0685 2.021 0.324,5-1|H 0.674 1.2892 -1.2169,5-1|H 1.4816 -0.2401 1.303,6-1|H 1.0998 -0.983 -0.2752,6-1|H -0.8507 0.8383 1.4072,7-1|H -1.3642 1.8825 0.0701,7-1|H 3.1259 -1.769 -0.3513,2-1|H 3.4646 -1.1035 1.1249,2-1',
  'O-(3-methoxypropyl)hydroxylamine|C4H11NO2|12770638|3d|18|17|O 2.3975 0.4473 0.0090|O -2.4031 0.4945 0.0023|N -3.5862 -0.3515 0.0067,1-1|C 0.0049 0.4725 -0.0112|C 1.253 -0.3947 -6.0E-4,0-1,3-1|C -1.2675 -0.3602 -0.0064,1-1,3-1|C 3.6014 -0.3079 2.0E-4,0-1|H 0.0115 1.1507 0.8518,3-1|H 0.0152 1.1368 -0.8848,3-1|H 1.2615 -1.0323 0.8912,4-1|H 1.2742 -1.0331 -0.8916,4-1|H -1.2871 -1.001 0.884,5-1|H -1.2961 -0.9974 -0.8991,5-1|H 3.6623 -0.9435 0.8888,6-1|H 4.4444 0.3881 0.0108,6-1|H 3.6646 -0.9187 -0.9056,6-1|H -4.0795 0.0141 -0.8065,2-1|H -4.0703 0.0097 0.8272,2-1',
  'O-(4-aminobutyl)hydroxylamine|C4H12N2O|166080|3d|19|18|O 2.4424 -0.4881 -0.0072|N -3.6766 0.3621 -4.0E-4|N 3.6171 0.3693 0.0074,0-1|C -1.2255 0.3758 -0.0138|C 0.0324 -0.4913 -0.0076,3-1|C -2.4884 -0.4833 0.0146,1-1,3-1|C 1.2985 0.3553 0.0068,0-1,4-1|H -1.2121 1.0444 0.8564,3-1|H -1.2252 1.011 -0.9087,3-1|H 0.0445 -1.1493 -0.8855,4-1|H 0.033 -1.1556 0.8656,4-1|H -2.5053 -1.1084 0.9137,5-1|H -2.5147 -1.1525 -0.8519,5-1|H 1.3166 1.0087 -0.8744,6-1|H 1.3158 0.9802 0.9086,6-1|H -3.6642 0.9553 -0.8294,1-1|H -3.6554 0.9965 0.7973,1-1|H 4.1094 0.0246 -0.8152,2-1|H 4.1093 -0.0029 0.8181,2-1',
  'O-(4-aminooxybutyl)hydroxylamine|C4H12N2O2|99287|3d|20|19|O -3.0095 0.5279 -0.0020|O 3.0094 -0.5279 0.0013|N -4.2203 -0.2779 0.0189,0-1|N 4.2202 0.278 0.022,1-1|C -0.6162 0.4487 -0.0162|C 0.6163 -0.4487 -0.0255,4-1|C -1.9031 -0.3637 0.0053,0-1,4-1|C 1.9032 0.3636 -0.0038,1-1,5-1|H -0.5953 1.115 0.8554,4-1|H -0.614 1.1052 -0.8954,4-1|H 0.6087 -1.0961 -0.9113,5-1|H 0.6006 -1.1238 0.8393,5-1|H -1.9491 -1.0141 -0.877,6-1|H -1.9373 -0.9862 0.908,6-1|H 1.9335 0.9921 0.8949,7-1|H 1.953 1.0083 -0.8901,7-1|H -4.7017 0.0883 -0.8009,2-1|H -4.6912 0.1149 0.8325,2-1|H 4.7057 -0.0946 -0.7925,3-1|H 4.687 -0.1086 0.841,3-1',
  'O-(N\'-ethynylhydrazino)oxyhydroxylamine|C2H5N3O2|23524835|3d|12|11|O -1.3077 0.8134 -0.1859|O -2.4744 0.1518 0.3672,0-1|N -0.0907 0.2827 0.4007,0-1|N 0.9965 0.5596 -0.4015,2-1|N -2.6824 -1.1363 -0.2685,1-1|C 2.256 -0.0728 -0.0867,3-1|C 3.3027 -0.5984 0.1748,5-3|H -0.0236 0.869 1.2321,2-1|H 0.9669 1.4237 -0.9335,3-1|H -2.4697 -1.7617 0.5072,4-1|H -1.8734 -1.1719 -0.8872,4-1|H 4.2315 -1.0648 0.4069,6-1',
  'O-(aminomethyl)hydroxylamine|CH6N2O|20579188|3d|10|9|O 0.5189 -0.5195 0|N -1.8266 -0.1198 0|N 1.8059 0.1603 0,0-1|C -0.4982 0.479 0,0-1,1-1|H -0.3907 1.1118 0.8888,3-1|H -0.3943 1.1034 -0.8948,3-1|H -2.5295 0.6167 0.0466,1-1|H -1.9421 -0.678 0.8446,1-1|H 2.2408 -0.2655 0.8171,2-1|H 2.2411 -0.2661 -0.8166,2-1',
  'O-(aminooxymethyl)hydroxylamine|CH6N2O2|3429482|3d|11|10|O -1.169 -0.5172 -1.0E-4|O 1.169 -0.5172 -1.0E-4|N -2.3248 0.367 -0.0016,0-1|N 2.3248 0.367 -0.0016,1-1|C 0 0.3005 0.0035,0-1,1-1|H 0 0.9328 -0.8938,4-1|H 1.0E-4 0.9247 0.9064,4-1|H -2.823 0.0203 -0.8199,2-1|H -2.8266 0.0183 0.8136,2-1|H 2.8231 0.0203 -0.8199,3-1|H 2.8267 0.0183 0.8136,3-1',
  'O-(diaminooxymethyl)hydroxylamine|CH7N3O3|11147681|3d|14|13|O 1.3125 0.3479 -0.2839|O -0.9577 0.9627 -0.284|O -0.3549 -1.3106 -0.284|N 1.6373 1.6738 0.2227,0-1|N -2.2683 0.5807 0.2228,1-1|N 0.6312 -2.2546 0.2228,2-1|C -1.0E-4 0 0.1837,0-1,1-1,2-1|H -1.0E-4 0 1.2841,6-1|H 1.8668 2.1533 -0.6464,3-1|H 2.5214 1.4819 0.6912,3-1|H -2.5442 1.4424 0.6913,4-1|H -2.7984 0.5396 -0.6462,4-1|H 0.9319 -2.693 -0.6463,5-1|H 0.023 -2.9244 0.6913,5-1',
  'O-(hydrazinomethyl)hydroxylamine|CH7N3O|21542680|3d|12|11|O -1.1784 -0.5176 0.0038|N 1.2003 -0.5107 -0.0040|N 2.3312 0.3623 0.0012,1-1|N -2.3414 0.3578 -0.0027,0-1|C -0.0117 0.3082 0.0016,0-1,1-1|H -0.0326 0.9375 0.9011,4-1|H -0.0359 0.9525 -0.8875,4-1|H 1.2162 -1.0684 -0.8571,1-1|H 2.3902 0.8305 0.9051,2-1|H 3.1788 -0.1987 -0.0755,2-1|H -2.8369 0.0020 -0.8186,3-1|H -2.84 0.0102 0.8149,3-1',
  'O-(methoxymethyl)hydroxylamine|C2H7NO2|14328355|3d|12|11|O 1.2915 -0.5375 0.2307|O -0.892 0.3712 0.3264|N -2.2472 0.1334 -0.1465,1-1|C -0.058 -0.643 -0.2274,0-1,1-1|C 1.9057 0.6758 -0.1832,0-1|H -0.0736 -0.5966 -1.3235,3-1|H -0.4233 -1.627 0.0875,3-1|H 2.9462 0.6647 0.1526,4-1|H 1.4067 1.5378 0.2693,4-1|H 1.8932 0.7614 -1.274,4-1|H -2.4608 1.039 -0.5616,2-1|H -2.7491 0.094 0.7393,2-1',
  'O-(methyleneamino)hydroxylamine|CH4N2O|21798605|3d|8|7|O -0.4656 0.4887 0|N -1.7686 -0.1487 0,0-1|N 0.5485 -0.4727 0,0-1|C 1.6856 0.1328 0,2-2|H -2.1911 0.289 0.8169,1-1|H -2.191 0.2891 -0.817,1-1|H 2.6182 -0.452 0,3-1|H 1.7841 1.2317 -1.0E-4,3-1',
  'O-(nitromethyl)hydroxylamine|CH4N2O3|20579200|3d|10|9|O -1.213 0.033 0.4823|O 1.5379 -1.1134 0.1322|O 1.5704 1.0897 0.1287|N 1.0343 -0.0045 -0.085,1-1,2-2|N -2.5783 -0.0198 -0.0163,0-1|C -0.3513 0.0151 -0.6418,0-1,3-1|H -0.4734 -0.8894 -1.2479,5-1|H -0.4486 0.9201 -1.251,5-1|H -2.5963 -0.9082 -0.5143,4-1|H -2.6022 0.7344 -0.7005,4-1',
  'O-(triaminooxymethyl)hydroxylamine|CH8N4O4|11400819|3d|17|16|O -0.8316 0.747 0.9269|O 0.8308 -0.9268 0.7481|O 0.8308 0.9257 -0.7467|O -0.8317 -0.748 -0.9254|N -1.6647 1.676 0.173,0-1|N 1.6711 -0.1723 1.6701,1-1|N 1.664 0.1721 -1.6757,2-1|N -1.6683 -1.6733 -0.171,3-1|C -3.0E-4 -4.0E-4 7.0E-4,0-1,1-1,2-1,3-1|H -1.4293 2.5523 0.6362,4-1|H -2.5889 1.4086 0.5082,4-1|H 1.4381 -0.631 2.5495,5-1|H 2.5926 -0.5122 1.3998,5-1|H 2.588 0.5073 -1.4082,6-1|H 1.4286 0.6353 -2.552,6-1|H -2.5912 -1.4044 -0.5086,7-1|H -1.4342 -2.5513 -0.6318,7-1',
  'O-[(E)-1-methoxyprop-1-enyl]hydroxylamine|C4H9NO2|21720025|3d|16|15|O 0.1838 -1.1981 -0.3721|O 0.9925 0.8509 0.5735|N 1.5017 1.6603 -0.5218,1-1|C -0.082 0.0662 0.1352,0-1,1-1|C -1.317 0.599 0.237,3-2|C -2.5924 -0.0704 -0.1726,4-1|C 1.3134 -1.9078 0.1208,0-1|H -1.4232 1.5992 0.6516,4-1|H -3.0968 0.5289 -0.9367,5-1|H -2.4262 -1.0721 -0.5797,5-1|H -3.2585 -0.1593 0.6909,5-1|H 1.2993 -2.9152 -0.304,6-1|H 1.2704 -1.9867 1.2116,6-1|H 2.2398 -1.4135 -0.1868,6-1|H 0.8034 2.4001 -0.5765,2-1|H 1.392 1.0612 -1.3391,2-1',
  'O-[(E)-3-chloroallyl]hydroxylamine|C3H6ClNO|158058|3d|12|11|Cl -3.2133 0.3122 0.0423|O 1.6677 0.5474 -0.0406|N 2.9955 0.0156 0.2244,1-1|C 0.7815 -0.5565 -0.1598,1-1|C -0.5937 -0.0418 -0.4327,3-1|C -1.6377 -0.2769 0.3665,0-1,4-2|H 0.8057 -1.1521 0.7614,3-1|H 1.0938 -1.1929 -0.9968,3-1|H -0.7269 0.5469 -1.3372,4-1|H -1.5905 -0.8536 1.2805,5-1|H 3.2302 0.5185 1.0788,2-1|H 3.5253 0.4553 -0.5266,2-1',
  'O-[(E)-4-aminooxybut-1-enyl]hydroxylamine|C4H10N2O2|19105385|3d|18|17|O 1.7503 0.5878 0.4623|O -2.5287 0.0067 0.1165|N 2.6041 1.6533 -0.0389,0-1|N -2.8107 1.3979 -0.1741,1-1|C 0.9192 -1.6293 -0.0023|C 1.8006 -0.4771 -0.4776,0-1,4-1|C -0.5534 -1.3533 0.1501,4-1|C -1.1814 -0.1861 -0.036,1-1,6-2|H 1.2845 -1.9697 0.9747,4-1|H 1.0346 -2.4669 -0.7006,4-1|H 2.8312 -0.8428 -0.5687,5-1|H 1.4652 -0.1342 -1.465,5-1|H -1.1542 -2.2082 0.455,6-1|H -0.6457 0.7012 -0.3464,7-1|H 2.1933 1.8613 -0.9473,2-1|H 3.4956 1.1833 -0.1849,2-1|H -3.5257 1.3007 -0.8937,3-1|H -3.2942 1.676 0.6788,3-1',
  'O-[(E)-but-1-enyl]hydroxylamine|C4H9NO|20511135|3d|15|14|O -1.7705 -0.2848 0.4113|N -2.7668 0.5416 -0.2414,0-1|C 1.9002 -0.361 -0.4439|C 2.6321 0.7688 0.2636,2-1|C 0.5694 -0.6336 0.1904,2-1|C -0.5643 -0.0311 -0.1801,0-1,4-2|H 2.504 -1.275 -0.4152,2-1|H 1.7725 -0.1038 -1.5023,2-1|H 2.0662 1.7051 0.2107,3-1|H 2.8008 0.5312 1.3195,3-1|H 3.6073 0.9377 -0.2043,3-1|H 0.5476 -1.3499 1.0076,4-1|H -0.5799 0.6962 -0.9817,5-1|H -3.4461 -0.1649 -0.5205,1-1|H -3.1663 1.0265 0.561,1-1',
  'O-[(E)-but-2-enyl]hydroxylamine|C4H9NO|10920446|3d|15|14|O 1.648 0.5391 -0.0461|N 2.9664 -0.0093 0.2313,0-1|C 0.7451 -0.5526 -0.1531,0-1|C -0.621 -0.02 -0.4386,2-1|C -1.6856 -0.2419 0.3458,3-2|C -3.0529 0.2847 0.0608,4-1|H 1.0504 -1.2044 -0.9808,2-1|H 0.7578 -1.1362 0.7759,2-1|H -0.7373 0.5727 -1.3426,3-1|H -1.5732 -0.837 1.2483,4-1|H -3.7589 -0.5455 -0.0376,5-1|H -3.3854 0.9232 0.8848,5-1|H -3.0875 0.8729 -0.8617,5-1|H 3.2057 0.5018 1.0795,1-1|H 3.5055 0.4114 -0.5238,1-1',
  'O-[(E)-prop-1-enyl]hydroxylamine|C3H7NO|15030771|3d|12|11|O 1.2235 0.5283 1.0E-4|N 2.3133 -0.4277 0,0-1|C -1.1493 0.4125 0|C -2.4383 -0.3387 1.0E-4,2-1|C 0.0508 -0.1744 -1.0E-4,0-1,2-2|H -1.2106 1.4975 0,2-1|H -3.0228 -0.076 0.8871,3-1|H -3.0229 -0.0761 -0.8869,3-1|H -2.287 -1.4229 1.0E-4,3-1|H 0.1527 -1.2521 -1.0E-4,4-1|H 2.8381 -0.1171 -0.8164,1-1|H 2.8379 -0.1173 0.8166,1-1',
  'O-[1-(aminomethoxy)vinyl]hydroxylamine|C3H8N2O2|20608250|3d|15|14|O -0.467 0.3083 2.0E-4|O 1.9283 0.1105 -6.0E-4|N -2.8167 0.6725 3.0E-4|N 1.7886 1.5579 1.0E-4,1-1|C -1.7481 -0.3208 -8.0E-4,0-1,2-1|C 0.664 -0.4925 7.0E-4,0-1,1-1|C 0.6509 -1.8358 1.0E-4,5-2|H -1.8564 -0.9388 0.8972,4-1|H -1.8553 -0.9452 -0.8951,4-1|H -2.746 1.2402 -0.843,2-1|H -3.7179 0.1991 -0.0491,2-1|H 1.5833 -2.393 -3.0E-4,6-1|H -0.2585 -2.424 5.0E-4,6-1|H 2.349 1.7994 0.8161,3-1|H 2.3468 1.8001 -0.8172,3-1',
  'O-[1-(aminomethyl)propyl]hydroxylamine|C4H12N2O|18929149|3d|19|18|O 1.48 -0.7044 0.305|N -1.0286 1.921 -0.2036|N 2.4979 0.0433 -0.412,0-1|C 0.2108 -0.2281 -0.1447,0-1|C -0.8503 -1.2867 0.1814,3-1|C -0.0647 1.1173 0.5357,1-1,3-1|C -2.2452 -0.8624 -0.2618,4-1|H 0.2449 -0.1072 -1.2378,3-1|H -0.5766 -2.2209 -0.325,4-1|H -0.8482 -1.5197 1.2532,4-1|H -0.4077 0.9699 1.5667,5-1|H 0.8556 1.7061 0.6176,5-1|H -2.7056 -0.1801 0.4572,6-1|H -2.894 -1.7451 -0.2969,6-1|H -2.2457 -0.4195 -1.262,6-1|H -0.9992 2.879 0.1456,1-1|H -1.9778 1.607 -0.0244,1-1|H 3.0308 -0.7184 -0.8288,2-1|H 3.0544 0.3953 0.3655,2-1',
  'O-[1-(dimethylamino)ethyl]hydroxylamine|C4H12N2O|19389670|3d|19|18|O 1.0191 0.4764 -0.6072|N -1.1649 -0.1486 0.253|N 2.3318 0.8458 -0.0958,0-1|C 0.3037 -0.2242 0.4214,0-1,1-1|C 0.7871 -1.6783 0.4574,3-1|C -1.6683 1.1578 0.6845,1-1|C -1.6085 -0.4289 -1.1134,1-1|H 0.55 0.2108 1.401,3-1|H 0.2214 -2.2671 1.187,4-1|H 0.7032 -2.1557 -0.5246,4-1|H 1.8455 -1.7291 0.7352,4-1|H -1.4201 1.341 1.7359,5-1|H -2.7613 1.1922 0.6144,5-1|H -1.2583 1.9776 0.0837,5-1|H -1.2831 -1.4215 -1.4401,6-1|H -1.2427 0.3108 -1.8342,6-1|H -2.7035 -0.4352 -1.1627,6-1|H 2.931 0.4342 -0.8097,2-1|H 2.3214 1.8499 -0.2679,2-1',
  'O-[1-(methylamino)ethyl]hydroxylamine|C3H10N2O|21651016|3d|16|15|O -0.7514 0.6374 0.4811|N 1.3814 -0.4018 0.1157|N -1.9834 0.957 -0.2266,0-1|C -0.0357 -0.35 -0.2709,0-1,1-1|C -0.66 -1.7149 0.0199,3-1|C 2.0491 0.8723 -0.1192,1-1|H -0.1042 -0.1354 -1.3462,3-1|H -0.645 -1.9348 1.0938,4-1|H -0.1342 -2.5171 -0.5088,4-1|H -1.7102 -1.743 -0.2902,4-1|H 1.8512 -1.131 -0.4207,1-1|H 1.6271 1.6695 0.5007,5-1|H 1.9929 1.167 -1.1721,5-1|H 3.1069 0.7807 0.147,5-1|H -2.6685 0.7866 0.5081,2-1|H -1.8918 1.9681 -0.3102,2-1',
  'O-[2-(2-aminoethoxy)ethyl]hydroxylamine|C4H12N2O2|17777275|3d|20|19|O 0.0839 0.1919 0.2134|O -2.5603 -0.4076 -0.4778|N 3.7208 -0.2151 -0.1656|N -1.9065 -1.5485 0.1429,1-1|C 1.4061 0.5803 -0.1358,0-1|C -0.854 1.2212 -0.07,0-1|C 2.3537 -0.5624 0.1924,2-1,4-1|C -2.2437 0.7402 0.3005,1-1,5-1|H 1.4477 0.8106 -1.2075,4-1|H 1.6835 1.4788 0.4288,4-1|H -0.6058 2.1219 0.5021,5-1|H -0.8165 1.451 -1.1414,5-1|H 2.2937 -0.8034 1.26,6-1|H 2.0478 -1.4658 -0.347,6-1|H -2.9808 1.5158 0.0691,7-1|H -2.322 0.5125 1.3711,7-1|H 4.3457 -0.9719 0.109,2-1|H 4.017 0.6053 0.3616,2-1|H -1.3676 -1.9058 -0.6445,3-1|H -2.7 -2.1764 0.2616,3-1',
  'O-[2-(2-aminooxyethoxy)ethyl]hydroxylamine|C4H12N2O3|11528351|3d|21|20|O 7.0E-4 -0.2625 0|O -3.5668 0.4317 0.0134|O 3.5665 0.4318 -0.0135|N -4.7074 -0.4699 -0.0051,1-1|N 4.7074 -0.4696 0.0051,2-1|C -1.1751 0.538 0.0056,0-1|C 1.1749 0.5374 -0.0055,0-1|C -2.391 -0.3684 -0.0128,1-1,5-1|C 2.3908 -0.3686 0.0128,2-1,6-1|H -1.1951 1.1722 0.9002,5-1|H -1.189 1.1977 -0.8706,5-1|H 1.1952 1.1718 -0.8999,6-1|H 1.1892 1.1972 0.8705,6-1|H -2.3682 -1.0375 0.8569,7-1|H -2.3754 -0.9921 -0.9156,7-1|H 2.3683 -1.0378 -0.8569,8-1|H 2.3756 -0.9924 0.9156,8-1|H -5.2168 -0.1095 -0.8104,3-1|H -5.2096 -0.1522 0.8226,3-1|H 5.2167 -0.109 0.8104,4-1|H 5.2094 -0.1518 -0.8226,4-1',
  'O-[2-(dimethylamino)ethyl]hydroxylamine|C4H12N2O|4486697|3d|19|18|O 2.0798 0.4919 0.2594|N -1.5215 -0.0316 -0.326|N 3.1638 -0.2844 -0.1186,0-1|C -0.3068 0.6195 0.1635,1-1|C 0.9251 -0.1846 -0.2202,0-1,3-1|C -2.6999 0.767 0.0092,1-1|C -1.6405 -1.3778 0.2327,1-1|H -0.331 0.7633 1.2524,3-1|H -0.2147 1.623 -0.2723,3-1|H 0.9805 -0.2901 -1.3122,4-1|H 0.9131 -1.1803 0.2375,4-1|H -3.6058 0.3111 -0.4057,5-1|H -2.6252 1.7677 -0.431,5-1|H -2.8325 0.8753 1.0919,5-1|H -2.6242 -1.8023 -0.0035,6-1|H -1.5282 -1.3923 1.323,6-1|H -0.9231 -2.0718 -0.2159,6-1|H 3.6382 -0.4476 0.7682,2-1|H 3.7387 0.3774 -0.6377,2-1',
  'O-[2-(methylamino)ethyl]hydroxylamine|C3H10N2O|21978784|3d|16|15|O -1.7615 0.5374 0.0043|N 1.7535 -0.515 -0.0034|N -2.9856 -0.2477 0.014,0-1|C 0.6364 0.4003 -0.023,1-1|C -0.6705 -0.3745 -0.0122,0-1,3-1|C 3.0277 0.1996 0.0203,1-1|H 0.6667 1.0461 -0.9096,3-1|H 0.6601 1.0661 0.8488,3-1|H -0.7114 -1.0153 0.8785,4-1|H -0.731 -1.0095 -0.906,4-1|H 1.7227 -1.1197 -0.8238,1-1|H 3.1125 0.8264 0.9139,5-1|H 3.1526 0.8237 -0.8705,5-1|H 3.849 -0.5232 0.045,5-1|H -2.8719 -0.8366 0.8369,2-1|H -2.8904 -0.8279 -0.8175,2-1',
  'O-allylhydroxylamine|C3H7NO|420841|3d|12|11|O -1.0776 0.5115 0.0378|N -2.3543 -0.1717 0.1776,0-1|C -0.0922 -0.4757 -0.2307,0-1|C 1.2322 0.1966 -0.3795,2-1|C 2.2919 -0.0607 0.3949,3-2|H -0.0735 -1.2115 0.5829,2-1|H -0.3333 -0.9943 -1.1667,2-1|H 1.3323 0.9347 -1.1711,3-1|H 3.2291 0.4609 0.2341,4-1|H 2.2459 -0.7893 1.1968,4-1|H -2.9122 0.3344 -0.5084,1-1|H -2.6457 0.1641 1.0943,1-1',
  'O-allyloxyhydroxylamine|C3H7NO2|21111568|3d|13|12|O -0.5431 -0.1475 0.3951|O -1.7466 0.4255 -0.1857,0-1|N -2.8553 -0.507 -0.0904,1-1|C 0.5326 0.5991 -0.1556,0-1|C 1.8153 0.0694 0.3944,3-1|C 2.7971 -0.4396 -0.3579,4-2|H 0.5011 0.5253 -1.2487,3-1|H 0.4238 1.6519 0.1274,3-1|H 1.9514 0.1087 1.472,4-1|H 3.7077 -0.8067 0.1028,5-1|H 2.7125 -0.4996 -1.4372,5-1|H -3.5453 0.0715 0.3859,2-1|H -3.141 -0.5575 -1.0668,2-1',
  'O-aminooxyhydroxylamine|H4N2O2|11355433|3d|8|7|O 0.5289 0.4963 0|O -0.5289 -0.4963 0,0-1|N 1.8317 -0.1433 0,0-1|N -1.8318 0.1433 0,1-1|H 2.2548 0.2941 -0.817,2-1|H 2.2547 0.2942 0.8169,2-1|H -2.2547 -0.2942 -0.8168,3-1|H -2.2547 -0.2941 0.8169,3-1',
  'O-but-1-ynylhydroxylamine|C4H7NO|20511134|3d|13|12|O -2.0025 0.4307 0.1443|N -2.3999 -0.9377 -0.1293,0-1|C 1.9832 0.484 -0.1499|C 2.5779 -0.8862 0.1279,2-1|C 0.5193 0.462 -0.0408,2-1|C -0.678 0.4472 0.0478,0-1,4-3|H 2.2752 0.8102 -1.1543,2-1|H 2.3969 1.2104 0.5583,2-1|H 2.3261 -1.2295 1.1372,3-1|H 2.2038 -1.6313 -0.5826,3-1|H 3.6686 -0.8519 0.0423,3-1|H -2.9475 -1.1464 0.7046,1-1|H -3.068 -0.7936 -0.8853,1-1',
  'O-but-2-ynylhydroxylamine|C4H7NO|14551989|3d|13|12|O -1.6232 0.5371 1.0E-4|N -3.0233 0.1422 -1.0E-4,0-1|C -0.8444 -0.6509 -1.0E-4,0-1|C 0.5775 -0.3087 1.0E-4,2-1|C 3.1677 0.3101 -2.0E-4|C 1.7456 -0.0298 2.0E-4,3-3,4-1|H -1.0806 -1.2461 0.8902,2-1|H -1.0805 -1.2458 -0.8906,2-1|H 3.7792 -0.5741 -0.2034,4-1|H 3.4709 0.717 0.9693,4-1|H 3.3886 1.0591 -0.7666,4-1|H -3.3597 0.6499 -0.8169,1-1|H -3.3598 0.6497 0.8168,1-1',
  'O-but-3-enylhydroxylamine|C4H9NO|14074427|3d|15|14|O 1.2341 0.4486 0.2432|N 2.5926 0.554 -0.1299,0-1|C -0.6884 -1.0024 0.2793|C 0.7776 -0.8509 -0.109,0-1,2-1|C -1.5617 -0.0192 -0.4462,2-1|C -2.3542 0.87 0.1627,4-2|H -0.7901 -0.8674 1.3631,2-1|H -1.0258 -2.0174 0.0412,2-1|H 1.3693 -1.6055 0.4242,3-1|H 0.9012 -1.0093 -1.1885,3-1|H -1.5542 -0.0515 -1.5326,4-1|H -2.9676 1.5483 -0.4203,5-1|H -2.4053 0.9387 1.2436,5-1|H 2.5808 1.3836 -0.7211,1-1|H 3.0276 0.8296 0.749,1-1',
  'O-but-3-ynylhydroxylamine|C4H7NO|15681290|3d|13|12|O 1.2594 -0.3329 -0.3921|N 2.5814 -0.6226 0.1397,0-1|C 0.7389 0.7709 0.3385,0-1|C -0.65 1.1178 -0.1799,2-1|C -1.5829 -0.0080 -0.0182,3-1|C -2.3468 -0.925 0.1119,4-3|H 0.6909 0.5159 1.4051,2-1|H 1.3984 1.6384 0.2126,2-1|H -0.5889 1.3723 -1.2445,3-1|H -1.0314 1.9974 0.3498,3-1|H 3.1382 -0.5816 -0.7125,1-1|H 2.4767 -1.6092 0.3716,1-1|H -3.0241 -1.7387 0.2274,5-1',
  'O-butylhydroxylamine|C4H11NO|3014370|3d|17|16|O -1.7894 0.5375 8.0E-4|N -3.0229 -0.2332 -0.0134,0-1|C 0.6004 0.3897 0.0196|C 1.8079 -0.5434 0.0085,2-1|C -0.7093 -0.3857 0.0048,0-1,2-1|C 3.1134 0.2351 -0.0202,3-1|H 0.63 1.0393 0.9033,2-1|H 0.6324 1.0618 -0.8472,2-1|H 1.7638 -1.1999 -0.8682,3-1|H 1.79 -1.1861 0.8964,3-1|H -0.7609 -1.0155 -0.892,4-1|H -0.7745 -1.026 0.8931,4-1|H 3.1769 0.8621 -0.9153,5-1|H 3.2043 0.8808 0.8591,5-1|H 3.9648 -0.4527 -0.0263,5-1|H -3.4813 0.1643 -0.8319,1-1|H -3.4947 0.1556 0.8016,1-1',
  'O-ethylhydroxylamine|C2H7NO|69357|3d|11|10|O -0.5117 0.5117 0|N -1.8126 -0.1399 0,0-1|C 0.4769 -0.5073 0,0-1|C 1.8474 0.1354 0,2-1|H 0.3659 -1.1342 0.8928,2-1|H 0.3659 -1.1342 -0.8928,2-1|H 2.6352 -0.6232 0,3-1|H 1.9735 0.7754 -0.8797,3-1|H 1.9735 0.7754 0.8796,3-1|H -2.2385 0.2954 -0.8169,1-1|H -2.2386 0.2955 0.8167,1-1',
  'O-ethynylhydroxylamine|C2H3NO|20511132|3d|7|6|O -0.6817 0.6388 1.0E-4|N -1.5522 -0.5215 0,0-1|C 0.5576 0.1586 -3.0E-4,0-1|C 1.6763 -0.2759 1.0E-4,2-3|H -2.1296 -0.3257 0.8167,1-1|H -2.1301 -0.3252 -0.8162,1-1|H 2.6689 -0.6617 6.0E-4,3-1',
  'O-hydrazinohydroxylamine|H5N3O|18413098|3d|9|8|O -0.5281 -0.4941 -0.115|N 0.5412 0.4853 -0.1183,0-1|N 1.7945 -0.141 0.118,1-1|N -1.8076 0.1497 0.1153,0-1|H 0.5125 0.7845 -1.0924,1-1|H 2.5307 0.5621 0.0711,2-1|H 1.8089 -0.5015 1.0709,2-1|H -2.2417 0.0314 -0.799,3-1|H -1.5231 1.1268 0.1672,3-1',
  'O-hydroperoxyhydroxylamine|H3NO3|18542019|3d|7|6|O 0.6303 0.5202 0.3578|O -0.6308 0.5201 -0.3578,0-1|O -1.5041 -0.5203 0.15,1-1|N 1.5046 -0.5199 -0.15,0-1|H 2.3342 0.0263 -0.3756,3-1|H 1.713 -1.0255 0.7094,3-1|H -1.1891 -1.2134 -0.4543,2-1',
  'O-isobutylhydroxylamine|C4H11NO|536422|3d|17|16|O 1.3928 -0.3301 -0.3044|N 2.6533 0.2076 0.1827,0-1|C -1.0012 0.0113 -0.3273|C 0.3568 0.5277 0.1559,0-1,2-1|C -1.2882 -1.3914 0.2125,2-1|C -2.1135 0.9749 0.0807,2-1|H -0.9786 -0.0573 -1.4224,2-1|H 0.5261 1.5389 -0.236,3-1|H 0.3755 0.5719 1.2527,3-1|H -2.2627 -1.7489 -0.1369,4-1|H -1.2979 -1.4005 1.3077,4-1|H -0.5333 -2.1084 -0.126,4-1|H -3.0842 0.6275 -0.2888,5-1|H -1.9361 1.9722 -0.3353,5-1|H -2.1796 1.0686 1.1701,5-1|H 3.1704 0.2907 -0.6912,1-1|H 3.0285 -0.6069 0.6663,1-1',
  'O-isopropoxyhydroxylamine|C3H9NO2|21507460|3d|15|14|O 0.2498 -0.517 -0.3046|O 1.3447 0.0071 0.4941,0-1|N 2.5899 -0.0433 -0.2506,1-1|C -0.9328 0.0020 0.2959,0-1|C -1.1394 1.4372 -0.1638,3-1|C -2.1121 -0.886 -0.0711,3-1|H -0.8243 -0.0194 1.388,3-1|H -1.2049 1.4915 -1.2561,4-1|H -2.0527 1.8629 0.2631,4-1|H -0.2949 2.0686 0.1318,4-1|H -2.247 -0.9276 -1.1575,5-1|H -3.0396 -0.5264 0.3845,5-1|H -1.9335 -1.9138 0.2628,5-1|H 2.8823 0.9307 -0.1908,2-1|H 3.1754 -0.5643 0.4,2-1',
  'O-isopropylhydroxylamine|C3H9NO|2768923|3d|14|13|O -0.6645 -0.6992 0.2767|N -1.8685 -0.0756 -0.117,0-1|C 0.4156 0.0059 -0.3273,0-1|C 0.3932 1.4529 0.1409,2-1|C 1.7242 -0.6841 0.0266,2-1|H 0.3014 -0.0296 -1.4191,2-1|H 1.2899 1.9845 -0.195,3-1|H -0.4694 2.0036 -0.2485,3-1|H 0.3465 1.5127 1.2342,3-1|H 2.5789 -0.1829 -0.4377,4-1|H 1.7073 -1.7274 -0.3063,4-1|H 1.8747 -0.7029 1.1117,4-1|H -2.3819 -0.8552 -0.5252,1-1|H -2.3047 0.12 0.7828,1-1',
  'O-methoxyhydroxylamine|CH5NO2|17960517|3d|9|8|O 0.5448 -0.5341 0.1048|O -0.4995 0.4774 0.1307,0-1|N -1.7986 -0.1211 -0.1185,1-1|C 1.7533 0.1778 -0.1169,0-1|H 2.5789 -0.5378 -0.1456,3-1|H 1.9264 0.8872 0.6975,3-1|H 1.7081 0.7063 -1.0736,3-1|H -2.3128 0.202 0.6994,2-1|H -2.1163 0.4435 -0.9047,2-1',
  'O-methylhydroxylamine|CH5NO|4113|3d|8|7|O 0.0176 -0.5663 0|N -1.1682 0.2767 0,0-1|C 1.1506 0.2896 0,0-1|H 2.0505 -0.3317 -1.0E-4,2-1|H 1.1618 0.9154 0.8985,2-1|H 1.1617 0.9154 -0.8985,2-1|H -1.6558 -0.0881 0.8168,1-1|H -1.6558 -0.0881 -0.8168,1-1',
  'O-prop-1-ynylhydroxylamine|C3H5NO|20396955|3d|10|9|O 1.3977 0.5889 -3.0E-4|N 2.0785 -0.6923 0,0-1|C -2.5027 -0.2565 -2.0E-4|C -1.0734 0.0528 1.0E-4,2-1|C 0.0999 0.3071 4.0E-4,0-1,3-3|H -2.6745 -1.3025 0.271,2-1|H -3.0372 0.3725 0.718,2-1|H -2.9375 -0.0866 -0.9897,2-1|H 2.6792 -0.5881 -0.8167,1-1|H 2.6799 -0.5873 0.8162,1-1',
  'O-propargylhydroxylamine|C3H5NO|10749134|3d|10|9|O -1.0476 -0.5116 0|N -2.4019 0.0182 0,0-1|C -0.1563 0.5961 0,0-1|C 1.2328 0.1363 1.0E-4,2-1|C 2.3731 -0.2389 -1.0E-4,3-3|H -0.3378 1.2113 -0.8898,2-1|H -0.3379 1.2115 0.8896,2-1|H -2.7866 -0.4537 0.8168,1-1|H -2.7866 -0.454 -0.8167,1-1|H 3.3846 -0.5718 -2.0E-4,4-1',
  'O-propylhydroxylamine|C3H9NO|2768918|3d|14|13|O 1.2083 -0.4923 -0.0030|N 2.3614 0.3244 -0.0011,0-1|C -1.1852 -0.5116 0.0030|C 0.0663 0.3528 0.0049,0-1,2-1|C -2.4508 0.3267 -0.0039,2-1|H -1.1735 -1.1742 -0.8707,2-1|H -1.1792 -1.1698 0.8802,2-1|H 0.0771 0.9959 -0.8842,3-1|H 0.081 0.9863 0.9008,3-1|H -2.4952 0.9631 -0.8936,4-1|H -3.334 -0.3197 -0.0046,4-1|H -2.5009 0.969 0.8812,4-1|H 2.8633 -0.0283 0.8122,1-1|H 2.859 -0.0187 -0.8212,1-1',
  'O-sec-butylhydroxylamine|C4H11NO|10582738|3d|17|16|O -0.6414 0.785 -0.3512|N -2.0009 0.9232 0.144,0-1|C -0.0672 -0.3474 0.2954,0-1|C 1.382 -0.5086 -0.1684,2-1|C -0.8948 -1.5798 -0.044,2-1|C 2.2223 0.7275 0.1242,3-1|H -0.0719 -0.1852 1.3816,2-1|H 1.8364 -1.3785 0.3198,3-1|H 1.4077 -0.687 -1.2505,3-1|H -1.0481 -1.6673 -1.1256,4-1|H -0.3991 -2.4905 0.3088,4-1|H -1.8858 -1.5574 0.4211,4-1|H 2.2217 0.9565 1.1946,5-1|H 1.8495 1.6031 -0.4163,5-1|H 3.2587 0.5596 -0.1858,5-1|H -2.5189 0.9359 -0.7333,1-1|H -1.9793 1.8839 0.4825,1-1',
  'O-tert-butoxyhydroxylamine|C4H11NO2|20341576|3d|18|17|O 0.4031 0.4258 -0.5937|O 1.4251 -0.3632 0.0708,0-1|N 2.7289 0.2558 -0.0862,1-1|C -0.8279 0.019 0.0052,0-1|C -0.7604 0.3134 1.5031,3-1|C -1.9471 0.8246 -0.651,3-1|C -1.0218 -1.4753 -0.2481,3-1|H -0.0167 -0.3035 2.0192,4-1|H -0.4807 1.3581 1.6821,4-1|H -1.7268 0.1289 1.9851,4-1|H -1.9677 0.6526 -1.7332,5-1|H -1.7859 1.8998 -0.5119,5-1|H -2.9282 0.5652 -0.2401,5-1|H -0.9334 -1.7035 -1.3166,6-1|H -0.2734 -2.0882 0.2661,6-1|H -2.0076 -1.809 0.0943,6-1|H 3.0157 0.3353 0.888,2-1|H 3.2568 -0.5197 -0.4834,2-1',
  'O-tert-butylhydroxylamine|C4H11NO|2777907|3d|17|16|O 0.7201 -2.0E-4 0.8865|N 1.9331 3.0E-4 0.0876,0-1|C -0.3832 0 -0.0202,0-1|C -0.2986 -1.2543 -0.8889,2-1|C -1.6632 -0.0085 0.8126,2-1|C -0.3082 1.2626 -0.8775,2-1|H -0.1833 -2.152 -0.2702,3-1|H -1.2054 -1.3721 -1.4931,3-1|H 0.5461 -1.2384 -1.5864,3-1|H -1.7042 0.8659 1.4723,4-1|H -1.6979 -0.8892 1.464,4-1|H -2.5581 -0.0087 0.1818,4-1|H 0.5394 1.261 -1.5717,5-1|H -1.2142 1.3773 -1.4835,5-1|H -0.203 2.1555 -0.2503,5-1|H 2.4087 -0.8162 0.4686,1-1|H 2.4081 0.8171 0.4689,1-1',
  'O-vinylhydroxylamine|C2H5NO|19901538|3d|9|8|O -0.5425 -0.5426 0|N -1.7646 0.2373 0,0-1|C 0.5101 0.3297 0,0-1|C 1.797 -0.0244 0,2-2|H 0.2406 1.3787 -2.0E-4,2-1|H 2.5773 0.7284 -1.0E-4,3-1|H 2.0892 -1.0685 1.0E-4,3-1|H -2.2363 -0.1493 -0.8163,1-1|H -2.236 -0.1488 0.8168,1-1',
  '[(1E)-buta-1,3-dienyl]amine|C4H7N|6455566|3d|12|11|N -2.4422 -0.2066 2.0E-4|C -0.025 -0.2921 -3.0E-4|C -1.202 0.3468 -2.0E-4,0-1,1-2|C 1.2458 0.3933 1.0E-4,1-1|C 2.4234 -0.2414 1.0E-4,3-2|H -0.0091 -1.3793 -3.0E-4,1-1|H -1.2527 1.4309 0,2-1|H 1.2376 1.48 5.0E-4,3-1|H -3.2582 0.3922 -5.0E-4,0-1|H -2.5483 -1.2133 -2.0E-4,0-1|H 3.3492 0.3243 4.0E-4,4-1|H 2.4936 -1.3241 -2.0E-4,4-1',
  '[(1E)-buta-1,3-dienyl]azoamine|C4H7N3|21564694|3d|14|13|N -1.2798 0.3116 0.0010|N -2.2667 -0.4449 5.0E-4,0-2|N -3.3873 0.2883 -0.0011,1-1|C 1.0976 0.3047 2.0E-4|C -0.0788 -0.3352 -1.0E-4,0-1,3-2|C 2.3689 -0.3799 -4.0E-4,3-1|C 3.5463 0.2555 -1.0E-4,5-2|H 1.1138 1.3921 0.0011,3-1|H -0.0984 -1.4238 -9.0E-4,4-1|H 2.3619 -1.4666 -0.0011,5-1|H 4.4723 -0.3097 -6.0E-4,6-1|H 3.616 1.3382 7.0E-4,6-1|H -3.3082 1.2977 -0.0016,2-1|H -4.2797 -0.19 -0.0017,2-1',
  '[(1E)-buta-1,3-dienyl]diazene|C4H6N2|21554410|3d|12|11|N -1.8252 0.4491 1.0E-4|N -2.8449 -0.2614 1.0E-4,0-2|C 0.549 0.327 -2.0E-4|C 1.7857 -0.4185 1.0E-4,2-1|C -0.657 -0.2552 -2.0E-4,0-1,2-2|C 2.9925 0.1591 1.0E-4,3-2|H 0.618 1.4123 -2.0E-4,2-1|H 1.7261 -1.5036 3.0E-4,3-1|H -0.7288 -1.3416 -1.0E-4,4-1|H 3.8901 -0.4503 4.0E-4,5-1|H 3.1146 1.2371 -1.0E-4,5-1|H -3.6996 0.3064 3.0E-4,1-1',
  '[(1E,3E)-4-aminobuta-1,3-dienyl]amine|C4H8N2|21712968|3d|14|13|N -3.0603 -0.1457 -1.0E-4|N 3.0603 0.1455 -1.0E-4|C -0.648 -0.3191 0|C 0.6481 0.3193 0,2-1|C -1.8009 0.3623 0,0-1,2-2|C 1.8009 -0.3623 0,1-1,3-2|H -0.6722 -1.4063 -1.0E-4,2-1|H 0.6723 1.4065 -1.0E-4,3-1|H -1.812 1.4475 1.0E-4,4-1|H 1.8118 -1.4475 0,5-1|H -3.8541 0.4824 -4.0E-4,0-1|H -3.2029 -1.1478 -5.0E-4,0-1|H 3.854 -0.4826 -3.0E-4,1-1|H 3.203 1.1476 -2.0E-4,1-1',
  '[(2,2-dichloroacetyl)amino]urea|C3H5Cl2N3O2|22244849|3d|15|14|Cl 2.5899 1.7346 -0.1355|Cl 3.3579 -1.0757 0.078|O 0.695 -0.3914 -1.3522|O -2.1467 1.3661 0.1562|N -0.1652 -0.4593 0.7995|N -1.4152 -0.8275 0.3706,4-1|N -3.5479 -0.3816 -0.3482|C 0.8331 -0.2621 -0.1365,2-2,4-1|C 2.143 0.1422 0.4971,0-1,1-1,7-1|C -2.344 0.1548 0.0709,3-2,5-1,6-1|H -0.0396 -0.3541 1.8006,4-1|H 2.0788 0.2075 1.5863,8-1|H -1.6075 -1.8203 0.2969,5-1|H -3.689 -1.3842 -0.4117,6-1|H -4.3282 0.2137 -0.6047,6-1',
  '[(2-amino-1-methyl-ethylidene)amino]urea|C4H10N4O|112119|3d|19|18|O -2.3342 1.3874 -0.1734|N 0.1789 0.2761 -0.2365|N 3.0474 0.9722 0.764|N -0.929 -0.4504 0.0226,1-1|N -3.1937 -0.686 0.3137|C 1.3202 -0.3451 -0.2405,1-2|C 2.5601 0.4791 -0.5151,2-1,5-1|C 1.5089 -1.8212 0.0299,5-1|C -2.1586 0.1879 0.0354,0-2,3-1,4-1|H 2.3104 1.3194 -1.1705,6-1|H 3.3205 -0.1291 -1.0127,6-1|H 2.5667 -2.0916 -0.0265,7-1|H 1.1453 -2.0624 1.0325,7-1|H 0.9627 -2.406 -0.7153,7-1|H 3.2612 0.1906 1.3819,2-1|H 2.3224 1.519 1.2267,2-1|H -0.8458 -1.4439 0.2021,3-1|H -3.026 -1.672 0.4828,4-1|H -4.1552 -0.3654 0.3574,4-1',
  '[(2-cyanoacetyl)amino]urea|C4H6N4O2|12264031|3d|16|15|O 1.0375 -1.3625 -0.1558|O -2.9193 1.296 -0.3719|N -0.4158 0.3689 0.3667|N -1.5255 -0.4344 0.3034,2-1|N -3.7526 -0.8245 -0.087|N 4.3046 -0.131 -0.286|C 0.8295 -0.1838 0.1214,0-2,2-1|C 1.9266 0.854 0.2394,6-1|C -2.7383 0.1157 -0.0763,1-2,3-1,4-1|C 3.2534 0.3018 -0.0538,5-3,7-1|H -0.5599 1.3433 0.6113,2-1|H 1.9091 1.2605 1.257,7-1|H 1.7048 1.6743 -0.4528,7-1|H -1.4167 -1.4089 0.563,3-1|H -3.5813 -1.7934 0.1601,4-1|H -4.7009 -0.5723 -0.3442,4-1',
  '[(2-hydroxy-1-methyl-ethylidene)amino]urea|C4H9N3O2|349206|3d|18|17|O 3.5294 0.1948 0.5385|O -2.4629 1.2977 -0.2622|N 0.1214 0.4644 0.1706|N -0.9364 -0.3677 0.2724,2-1|N -3.1806 -0.8389 0.1788|C 1.2642 -0.0518 -0.1672,2-2|C 2.5613 0.7089 -0.352,0-1,5-1|C 1.3102 -1.5399 -0.417,5-1|C -2.2066 0.1326 0.0381,1-2,3-1,4-1|H 2.4094 1.7738 -0.1557,6-1|H 2.9129 0.5789 -1.3791,6-1|H 1.1724 -2.0873 0.5199,7-1|H 0.5653 -1.8417 -1.1591,7-1|H 2.29 -1.8181 -0.8187,7-1|H -0.7936 -1.3518 0.4623,3-1|H 3.2364 0.4029 1.4422,0-1|H -2.9469 -1.7942 0.4275,4-1|H -4.162 -0.6238 0.0378,4-1',
  '[(2-methanidyloxyacetyl)amino]ammonium|C3H8N2O2|20708628|3d|15|14|O -1.8495 -0.3193 -0.0038|O 0.6287 -1.3701 0.0020|N 1.6181 0.7337 -8.0E-4|N 2.8765 0.1973 -0.0035,2-1|C -0.7712 0.5922 0.0064,0-1|C 0.551 -0.1442 0.0019,1-2,2-1,4-1|C -3.0535 0.3104 -0.0023,0-1|H -0.8067 1.233 -0.8842,4-1|H -0.8093 1.216 0.9089,4-1|H 1.5518 1.7454 1.0E-4,2-1|H 3.0111 -0.3794 0.836,3-1|H 3.5699 0.9551 -0.0055,3-1|H 3.0072 -0.3802 -0.8432,3-1|H -3.086 1.3847 0.0127,6-1|H -3.8953 -0.3601 -0.0107,6-1',
  '[(2E)-1-methyl-2-methyloximino-ethyl]amine|C4H10N2O|13338003|3d|17|16|O 2.0179 -0.0177 -0.5102|N -2.1706 1.2424 -0.0713|N 0.9254 -0.0025 0.3676,0-1|C -1.5078 0.0117 0.3451,1-1|C -2.3104 -1.2139 -0.0656,3-1|C -0.1616 -0.0035 -0.3305,2-2,3-1|C 3.2072 -0.0165 0.265,0-1|H -1.3688 0.0225 1.4315,3-1|H -1.7919 -2.1312 0.2349,4-1|H -3.2988 -1.2142 0.4064,4-1|H -2.4508 -1.2621 -1.1518,4-1|H -0.1441 -0.0191 -1.4363,5-1|H -3.0829 1.3049 0.3799,1-1|H -2.3612 1.2138 -1.0729,1-1|H 3.2493 -0.9077 0.8989,6-1|H 3.2594 0.8869 0.8805,6-1|H 4.0636 -0.0283 -0.4143,6-1',
  '[(2S)-2-amino-2-carboxy-ethyl]-methylimino-oxido-ammonium|C4H9N3O3|10219514|3d|19|18|O -0.6779 -1.5218 -1.0438|O 1.5518 0.7477 -1.2164|O -2.0309 -1.3271 0.7674|N 1.216 0.5705 0.0049,1-1|N -2.3929 1.3412 0.1713|N 1.8242 -0.1411 0.8716,3-2|C -1.169 0.6938 -0.2942,4-1|C 0.0115 1.236 0.5027,3-1,6-1|C -1.3585 -0.8033 -0.1112,0-1,2-2,6-1|C 3.0257 -0.796 0.3476,5-1|H -1.0661 0.9061 -1.3645,6-1|H 0.1462 2.3131 0.3535,7-1|H -0.093 1.0409 1.577,7-1|H -2.5472 1.1368 1.1579,4-1|H -3.1974 0.9709 -0.3329,4-1|H 2.7812 -1.4834 -0.4692,9-1|H 3.4862 -1.3827 1.1483,9-1|H 3.7641 -0.0626 0.0065,9-1|H -0.7976 -2.4874 -0.9196,0-1',
  '[(2Z)-2-amino-2-hydroximino-ethyl]carbamic acid|C3H7N3O3|22915074|3d|16|15|O 2.8594 -0.0963 -0.9467|O 1.8128 1.248 0.5475|O -2.6245 1.2484 -0.5232|N 1.0181 -0.8941 0.0894|N -2.0205 -1.3073 -0.5258|N -1.511 0.9055 0.2495,2-1|C -0.1151 -0.9059 0.9685,3-1|C -1.2995 -0.3758 0.1849,4-1,5-2,6-1|C 1.8802 0.1777 -0.0442,0-1,1-2,3-1|H -0.294 -1.9347 1.2933,6-1|H 0.076 -0.2738 1.8413,6-1|H 1.1929 -1.7173 -0.4792,3-1|H -1.7735 -2.2913 -0.5258,4-1|H -2.824 -1.032 -1.0802,4-1|H 3.4797 0.6563 -1.0522,0-1|H -2.6669 2.2101 -0.3881,2-1',
  '[(E)-1,2-diaminovinyl]-dimethyl-amine|C4H11N3|21614729|3d|18|17|N -1.0882 0.1528 0.0094|N 0.5668 -1.6371 0.0085|N 2.6283 0.3613 -0.0076|C 0.2595 -0.2891 0.0050,0-1,1-1|C -1.4221 1.5781 0.0044,0-1|C -2.2315 -0.7609 -0.0158,0-1|C 1.2871 0.5949 -0.0038,2-1,3-2|H -2.5031 1.7537 0.0268,4-1|H -1.0404 2.0605 -0.9021,4-1|H -1.0044 2.0765 0.886,4-1|H -2.2075 -1.3697 -0.9259,5-1|H -3.1932 -0.2382 0.0045,5-1|H -2.2036 -1.4252 0.8546,5-1|H 1.1178 1.6653 -0.0087,6-1|H 1.5298 -1.9465 0.0044,1-1|H -0.1805 -2.3187 0.0127,1-1|H 3.2703 1.1441 -0.0143,2-1|H 2.986 -0.5845 -0.0038,2-1',
  '[(E)-1,2-diaminovinyl]-methyl-amine|C3H9N3|20202311|3d|15|14|N -1.187 0.6513 -2.0E-4|N 0.0441 -1.4307 -1.0E-4|N 2.4579 0.1314 1.0E-4|C 0.0118 -0.0529 0,0-1,1-1|C -2.514 0.086 2.0E-4,0-1|C 1.1873 0.6149 0,2-1,3-2|H -1.113 1.6645 1.0E-4,0-1|H -2.6763 -0.5269 0.8922,4-1|H -2.6763 -0.5276 -0.8914,4-1|H -3.2589 0.8875 -2.0E-4,4-1|H 1.1951 1.7011 -1.0E-4,5-1|H 0.925 -1.9278 5.0E-4,1-1|H -0.8265 -1.9462 6.0E-4,1-1|H 3.2368 0.7779 7.0E-4,2-1|H 2.6291 -0.8653 6.0E-4,2-1',
  '[(E)-1-amino-2-nitro-vinyl]-dimethyl-amine|C4H9N3O2|13567133|3d|18|17|O 2.7537 -0.9088 -0.5995|O 2.1801 0.8564 0.5863|N -1.7782 -0.185 -0.0041|N -0.1724 1.6371 0.0654|N 1.9244 -0.1981 -0.0132,0-1,1-2|C -0.4314 0.2789 0.0114,2-1,3-1|C -2.1877 -1.4744 0.5573,2-1|C -2.8592 0.6215 -0.5745,2-1|C 0.5707 -0.6276 -0.029,4-1,5-2|H -1.5865 -1.7334 1.4356,6-1|H -2.079 -2.2631 -0.1939,6-1|H -3.234 -1.4496 0.8816,6-1|H -3.6709 -0.0131 -0.947,7-1|H -2.5037 1.2185 -1.4214,7-1|H -3.2668 1.2943 0.1866,7-1|H 0.4752 -1.7004 -0.1258,8-1|H 0.7711 1.9988 0.0418,3-1|H -0.951 2.2805 0.1286,3-1',
  '[(E)-1-amino-2-nitro-vinyl]-ethyl-amine|C4H9N3O2|19754531|3d|18|17|O -2.5094 0.7605 -0.7534|O -2.8807 -0.8831 0.6648|N 1.4897 -0.351 -0.1204|N 0.0109 1.4347 0.5354|N -2.1556 -0.2366 -0.1062,0-1,1-2|C 2.731 0.3327 0.1495,2-1|C 0.2014 0.156 0.0585,2-1,3-1|C 3.9265 -0.5412 -0.1686,5-1|C -0.8139 -0.672 -0.2596,4-1,6-2|H 2.7886 1.2475 -0.4512,5-1|H 2.7725 0.6227 1.2056,5-1|H 1.5466 -1.3014 -0.4766,2-1|H 3.9135 -1.4576 0.431,7-1|H 3.9294 -0.8333 -1.2242,7-1|H 4.8586 -0.0076 0.0416,7-1|H -0.7472 -1.7002 -0.5871,8-1|H -0.9211 1.8057 0.6678,3-1|H 0.8154 2.0068 0.7565,3-1',
  '[(E)-1-amino-2-nitro-vinyl]-methyl-amine|C3H7N3O2|13567132|3d|15|14|O -2.6318 -0.8254 0.3312|O -1.7785 1.0894 -0.3441|N 1.9114 -0.6704 -0.1233|N 0.6768 1.3503 0.3225|N -1.6924 -0.1135 -0.0548,0-1,1-2|C 0.6987 0.0078 0.0126,2-1,3-1|C 3.2331 -0.1137 0.0316,2-1|C -0.4174 -0.7244 -0.1758,4-1,5-2|H 1.8515 -1.6583 -0.3538,2-1|H -0.4733 -1.7862 -0.3756,7-1|H 3.4064 0.6867 -0.6943,6-1|H 3.9851 -0.8908 -0.1355,6-1|H 3.3735 0.2814 1.0426,6-1|H 1.5525 1.8395 0.4551,3-1|H -0.1948 1.8458 0.4522,3-1',
  '[(E)-1-aminobut-2-enyl]amine|C4H10N2|19418802|3d|16|15|N 1.7992 -1.1858 -0.1041|N 1.7852 1.1918 -0.102|C 1.0437 -0.0020 0.3018,0-1,1-1|C -0.3319 5.0E-4 -0.3098,2-1|C -1.4652 -0.0032 0.4084,3-2|C -2.831 -0.0012 -0.1943,4-1|H 0.9775 2.0E-4 1.3958,2-1|H -0.3954 0.0040 -1.3965,3-1|H -1.4133 -0.0076 1.4939,4-1|H 1.3737 -2.0177 0.304,0-1|H 2.7383 -1.1304 0.2883,0-1|H 1.8879 1.2092 -1.1156,1-1|H 1.2676 2.03 0.1585,1-1|H -3.3825 0.8842 0.1363,5-1|H -3.3817 -0.89 0.1286,5-1|H -2.8024 0.0036 -1.2885,5-1',
  '[(E)-1-methylprop-1-enyl]phosphine|C4H9P|19024939|3d|14|13|P -2.0228 -0.8191 8.0E-4|C -0.3868 0.0853 0.0022,0-1|C 0.7303 -0.664 -0.0041,1-2|C -0.4679 1.5832 -0.0012,1-1|C 2.1472 -0.1854 0.0023,2-1|H 0.6419 -1.7499 -0.0105,2-1|H -1.0603 1.9337 -0.8536,3-1|H -0.9422 1.942 0.9188,3-1|H 0.5081 2.0678 -0.0739,3-1|H 2.6523 -0.5185 -0.9098,4-1|H 2.2468 0.8993 0.0663,4-1|H 2.6748 -0.617 0.859,4-1|H -2.7516 0.0581 0.8385,0-1|H -1.7001 -1.857 0.9074,0-1',
  '[(E)-2-(methyleneamino)vinyl]amine|C3H6N2|21564689|3d|11|10|N -2.3785 -0.2393 2.0E-4|N 1.2195 0.4363 1.0E-4|C -1.1563 0.351 -1.0E-4,0-1|C 0.0395 -0.2466 -3.0E-4,1-1,2-2|C 2.2758 -0.3013 1.0E-4,1-2|H -1.2327 1.4333 2.0E-4,2-1|H 0.0699 -1.3346 -3.0E-4,3-1|H -3.2122 0.3346 0.0013,0-1|H -2.4545 -1.2487 6.0E-4,0-1|H 3.267 0.1794 3.0E-4,4-1|H 2.2698 -1.4059 -2.0E-4,4-1',
  '[(E)-2-amino-1,2-diisocyano-vinyl]amine|C4H4N4|21337888|3d|12|11|N 0.254 -1.8225 2.0E-4|N -0.2539 1.8226 1.0E-4|N 1.885 -0.0574 -4.0E-4|N -1.885 0.0575 4.0E-4|C 0.4763 -0.4768 6.0E-4,0-1,2-1|C -0.4764 0.4769 8.0E-4,1-1,3-1,4-2|C 3.0114 0.265 -6.0E-4,2-3|C -3.0114 -0.2652 -0.0011,3-3|H -0.6925 -2.181 -1.0E-4,0-1|H 1.0444 -2.4543 -0.0010,0-1|H 0.6927 2.181 5.0E-4,1-1|H -1.0443 2.4544 5.0E-4,1-1',
  '[(E)-2-amino-1,2-dinitro-vinyl]amine|C2H4N4O4|23021326|3d|14|13|O -2.2385 -0.7675 -0.896|O 2.2373 0.7677 -0.8964|O -2.5441 0.3683 0.9632|O 2.5441 -0.3674 0.9632|N -1.85 -0.0245 0.0159,0-1,2-2|N 1.8499 0.0247 0.0158,1-1,3-2|N -0.3234 1.8439 -0.0415|N 0.3246 -1.8445 -0.0413|C -0.4748 0.4841 -0.0414,4-1,6-1|C 0.475 -0.4847 -0.0414,5-1,7-1,8-2|H 0.5997 2.2576 -0.0622,6-1|H -1.1414 2.4403 -0.0173,6-1|H -0.5984 -2.2587 -0.0618,7-1|H 1.1429 -2.4403 -0.0171,7-1',
  '[(E)-2-amino-1-(aminomethyl)vinyl]amine|C3H9N3|23083305|3d|15|14|N 1.9381 0.9457 0.3895|N 0.6063 -1.699 0.0274|N -2.0461 0.8597 0.0513|C 0.8469 0.6674 -0.5415,0-1|C -0.0185 -0.4857 -0.0846,1-1,3-1|C -1.3267 -0.2881 0.1579,2-1,4-2|H 1.2751 0.4191 -1.521,3-1|H 0.2926 1.5967 -0.6893,3-1|H -1.9533 -1.1155 0.476,5-1|H 2.4769 1.7402 0.0459,0-1|H 2.5853 0.158 0.4021,0-1|H 0.079 -2.5138 0.3156,1-1|H 1.5897 -1.7831 -0.1965,1-1|H -3.0349 0.8405 0.2692,2-1|H -1.6205 1.7315 -0.2299,2-1',
  '[(E)-2-aminobut-2-enyl]amine|C4H10N2|17814369|3d|16|15|N 1.4774 1.3856 -0.4379|N 0.8107 -1.7381 -0.12|C 0.8819 0.5818 0.6274,0-1|C 0.0904 -0.5927 0.0887,1-1,2-1|C -1.2233 -0.4388 -0.1713,3-2|C -2.0371 0.8023 0.0131,4-1|H 0.2845 1.2182 1.289,2-1|H 1.6916 0.2047 1.2657,2-1|H -1.7722 -1.2966 -0.5565,4-1|H -2.7074 0.6826 0.8696,5-1|H -2.6552 0.9602 -0.8773,5-1|H -1.4517 1.7127 0.1533,5-1|H 2.0618 2.1107 -0.023,0-1|H 0.7423 1.8777 -0.9447,0-1|H 0.3514 -2.5599 -0.4925,1-1|H 1.8034 -1.7568 0.0765,1-1',
  '[(E)-2-aminovinyl]-dimethyl-amine|C4H10N2|13824740|3d|16|15|N 0.9865 0.0336 -0.0586|N -2.6931 0.1779 0.0317|C 2.1046 0.9608 0.0221,0-1|C 1.3054 -1.3829 0.0315,0-1|C -0.2926 0.4704 0.0161,0-1|C -1.4108 -0.2599 -0.0427,1-1,4-2|H 1.845 1.9443 -0.386,2-1|H 2.9621 0.5932 -0.5521,2-1|H 2.4144 1.0897 1.0644,2-1|H 0.8533 -1.9391 -0.797,3-1|H 0.9515 -1.8025 0.9799,3-1|H 2.386 -1.5581 -0.0186,3-1|H -0.3749 1.549 0.1189,4-1|H -1.3797 -1.3375 -0.1574,5-1|H -3.4543 -0.4869 -0.0237,1-1|H -2.8862 1.1652 0.1434,1-1',
  '[(E)-2-aminovinyl]-ethyl-amine|C4H10N2|21335077|3d|16|15|N -0.6145 -0.2514 0.0091|N 3.052 0.1337 -0.0041|C -1.8156 0.5499 -0.0060,0-1|C -3.0594 -0.3147 -0.0036,2-1|C 0.6378 0.2716 0.0103,0-1|C 1.7998 -0.3891 -0.0058,1-1,4-2|H -1.8338 1.2065 0.8716,2-1|H -1.824 1.1878 -0.8975,2-1|H -0.6958 -1.2632 -0.0042,0-1|H -3.0844 -0.9688 -0.8816,3-1|H -3.0933 -0.9508 0.8873,3-1|H -3.9594 0.3078 -0.0145,3-1|H 0.6405 1.3578 0.0239,4-1|H 1.8166 -1.4739 -0.0211,5-1|H 3.8534 -0.4844 -0.0167,1-1|H 3.1827 1.1374 0.0102,1-1',
  '[(E)-2-bromovinyl]amine|C2H4BrN|22660462|3d|8|7|Br 2.1765 0.1548 -3.0E-4|N -1.9528 -0.039 -4.0E-4|C -0.649 0.3387 4.0E-4,1-1|C 0.4253 -0.4545 3.0E-4,0-1,2-2|H -0.547 1.4188 9.0E-4,2-1|H 0.3446 -1.535 -3.0E-4,3-1|H -2.679 0.6661 5.0E-4,1-1|H -2.1962 -1.0215 -7.0E-4,1-1',
  '[(E)-2-chloroethylideneamino]carbamic acid|C3H5ClN2O2|20308092|3d|13|12|Cl -3.7356 0.2233 -0.789|O 2.9984 0.9015 -0.113|O 2.2757 -1.243 -0.2516|N 0.799 0.5097 0.1377|N -0.2885 -0.2902 0.1953,3-1|C -2.6891 -0.3942 0.4968,0-1|C -1.3914 0.3465 0.4124,4-2,5-1|C 2.0315 -0.0535 -0.0886,1-1,2-2,3-1|H -2.5468 -1.469 0.3617,5-1|H -3.1614 -0.1915 1.4607,5-1|H -1.4288 1.4425 0.5552,6-1|H 0.6793 1.5097 0.263,3-1|H 3.8868 0.5178 -0.2738,1-1',
  '[(E)-2-chlorovinyl]amine|C2H4ClN|18988909|3d|8|7|Cl -2.065 0.1578 1.0E-4|N 1.915 -0.0467 2.0E-4|C 0.6134 0.3379 -2.0E-4,1-1|C -0.4634 -0.449 -1.0E-4,0-1,2-2|H 0.5162 1.4184 -3.0E-4,2-1|H -0.427 -1.5303 2.0E-4,3-1|H 2.6449 0.6545 0.0010,1-1|H 2.1532 -1.0305 8.0E-4,1-1',
  '[(E)-2-chlorovinyl]carbamic acid|C3H4ClNO2|21487469|3d|11|10|Cl -3.5237 0.2987 9.0E-4|O 2.6407 -0.8011 0.0011|O 1.7855 1.2961 3.0E-4|N 0.353 -0.5088 -0.0010|C -0.847 0.1406 -9.0E-4,3-1|C 1.6035 0.082 -4.0E-4,1-1,2-2,3-1|C -2.0119 -0.5075 1.0E-4,0-1,4-2|H 0.3277 -1.5254 -7.0E-4,3-1|H -0.8034 1.2246 -0.0011,4-1|H -2.1169 -1.5845 6.0E-4,6-1|H 3.5085 -0.3436 0.0021,1-1',
  '[(E)-2-chlorylvinyl]amine|C2H4ClNO2|22412602|2d|10|9|Cl 2.866 0.06|O 2.0 -0.44,0-2|O 2.866 1.06,0-2|N 5.4641 -0.44|C 3.732 -0.44,0-1|C 4.5981 0.06,3-1,4-2|H 3.732 -1.06,4-1|H 4.5981 0.68,5-1|H 6.001 -0.13,3-1|H 5.4641 -1.06,3-1',
  '[(E)-2-cyanovinyl]urea|C4H5N3O|14730406|3d|13|12|O -2.1897 -1.3724 -1.0E-4|N -0.8902 0.5633 -8.0E-4|N -3.1841 0.6964 0.0016|N 3.7863 -0.4612 0.0012|C -2.0857 -0.1465 -3.0E-4,0-2,1-1,2-1|C 0.3417 -0.0208 -0.0010,1-1|C 1.4755 0.688 -6.0E-4,5-2|C 2.7462 0.0533 0,3-3,6-1|H -0.9352 1.5787 -6.0E-4,1-1|H 0.3567 -1.1063 -0.0012,5-1|H 1.4526 1.7733 -3.0E-4,6-1|H -3.0816 1.7056 0.0015,2-1|H -4.1291 0.3273 0.0027,2-1',
  '[(E)-2-hydroperoxyvinyl]amine|C2H5NO2|22886251|3d|10|9|O -1.1973 0.5499 0|O -2.2834 -0.4107 0,0-1|N 2.3623 -0.2952 0|C 1.1686 0.3494 0,2-1|C -0.0501 -0.1933 0,0-1,3-2|H 1.2897 1.4273 -1.0E-4,3-1|H -0.2015 -1.2644 3.0E-4,4-1|H 3.2212 0.2403 9.0E-4,2-1|H 2.3925 -1.307 6.0E-4,2-1|H -2.5021 -0.3177 -0.9433,1-1',
  '[(E)-2-isocyanovinyl]-methyl-amine|C4H6N2|10725292|3d|12|11|N -1.8328 -0.3601 0.0075|N 1.8687 -0.0366 -0.0025|C -2.9706 0.5288 -0.0075,0-1|C -0.5449 0.0675 0.0085,0-1|C 0.5626 -0.6789 -0.0077,1-1,3-2|C 2.9171 0.4792 0.0017,1-3|H -1.9969 -1.3614 -0.0043,0-1|H -3.8968 -0.0538 -0.0064,2-1|H -2.9631 1.1553 -0.9051,2-1|H -2.9726 1.1734 0.8772,2-1|H -0.4626 1.1504 0.0221,3-1|H 0.5133 -1.7623 -0.023,4-1',
  '[(E)-2-isocyanovinyl]cyanamide|C4H3N3|10996963|3d|10|9|N -1.2168 -0.7268 2.0E-4|N 2.4116 0.0738 0|N -3.3751 0.7209 -1.0E-4|C 0.0048 -0.1358 -4.0E-4,0-1|C 1.1998 -0.7324 0,1-1,3-2|C -2.4084 0.0791 1.0E-4,0-1,2-3|C 3.3842 0.7212 1.0E-4,1-3|H -0.0419 0.9504 -0.0010,3-1|H 1.2915 -1.8132 7.0E-4,4-1|H -1.2527 -1.7402 0.0011,0-1',
  '[(E)-2-phosphinovinyl]phosphine|C2H6P2|22042557|3d|10|9|P 2.2509 -0.0998 -0.0011|P -2.2512 0.0988 -0.0011|C 0.4921 0.4549 0.0011,0-1|C -0.4918 -0.4539 0.0011,1-1,2-2|H 0.2759 1.5188 3.0E-4,2-1|H -0.2748 -1.5176 0.0033,3-1|H 2.7241 0.8006 0.9825,0-1|H 2.7203 0.7967 -0.9902,0-1|H -2.7921 -0.9104 -0.8323,1-1|H -2.1471 1.1786 -0.9103,1-1',
  '[(E)-3-aminoallyl]-methyl-amine|C4H10N2|23180509|3d|16|15|N -1.6942 -0.5166 0.0668|N 3.0026 -0.2529 -0.0933|C -0.6982 0.5479 0.1292,0-1|C 0.6615 0.0115 0.4584,2-1|C -3.0103 0.0224 -0.2434,0-1|C 1.7385 0.1878 -0.3177,1-1,3-2|H -0.6729 1.0962 -0.821,2-1|H -0.9714 1.2646 0.9133,2-1|H -1.4332 -1.1813 -0.6619,0-1|H 0.7665 -0.538 1.3915,3-1|H -3.3425 0.7263 0.5265,4-1|H -3.739 -0.7935 -0.2784,4-1|H -3.0213 0.5243 -1.2165,4-1|H 1.6666 0.7373 -1.2502,5-1|H 3.7312 -0.0496 -0.7658,1-1|H 3.2141 -0.7823 0.7431,1-1',
  '[(E)-3-aminoallyl]amine|C3H8N2|14647281|3d|13|12|N 2.2958 0.5021 -0.1136|N -2.4032 0.2624 0.0193|C 1.2993 -0.5599 -0.0193,0-1|C -0.0333 -0.028 0.4121,2-1|C -1.1587 -0.1765 -0.2985,1-1,3-2|H 1.2252 -1.0592 -0.9918,2-1|H 1.6375 -1.3092 0.7047,2-1|H -0.0757 0.4925 1.3664,3-1|H -1.1494 -0.6977 -1.2497,4-1|H 3.1757 0.1072 -0.4441,0-1|H 2.4899 0.8707 0.8172,0-1|H -2.5577 0.7676 0.8827,1-1|H -3.1742 0.0832 -0.6115,1-1',
  '[(E)-3-aminoprop-1-enyl]-methyl-amine|C4H10N2|18986481|3d|16|15|N -1.788 0.2132 0.3626|N 2.8732 0.5337 -0.2078|C 1.8945 -0.5464 -0.1358,1-1|C 0.6102 -0.0853 0.483,2-1|C -0.5802 -0.1694 -0.1247,0-1,3-2|C -3.0097 0.0542 -0.3773,0-1|H 1.7344 -0.9565 -1.1391,2-1|H 2.3055 -1.3526 0.4817,2-1|H 0.6627 0.3261 1.4887,3-1|H -0.644 -0.5863 -1.1256,4-1|H -1.8209 0.6143 1.2938,0-1|H -2.9755 0.6163 -1.3162,5-1|H -3.8526 0.4301 0.2108,5-1|H -3.198 -1.0007 -0.6016,5-1|H 2.5652 1.2264 -0.8897,1-1|H 3.7538 0.1647 -0.5652,1-1',
  '[(E)-3-bromoallyl]amine|C3H6BrN|19800329|3d|11|10|Br 2.7552 0.3127 0.0413|N -2.3604 0.5474 -0.1451|C -1.406 -0.5368 0.0613,1-1|C -0.0386 -0.014 0.381,2-1|C 1.0499 -0.3094 -0.3384,0-1,3-2|H -1.3936 -1.1812 -0.825,2-1|H -1.7469 -1.15 0.9027,2-1|H 0.0519 0.6256 1.2563,3-1|H -3.2899 0.1533 -0.2873,1-1|H -2.1328 1.0409 -1.0079,1-1|H 1.0114 -0.947 -1.2133,4-1',
  '[(E)-3-chloroprop-2-enylidene]amine|C3H4ClN|22650044|3d|9|8|Cl -2.6741 -0.2317 2.0E-4|N 2.4516 -0.25 2.0E-4|C 0.0038 -0.316 -4.0E-4|C 1.3146 0.3605 -1.0E-4,1-2,2-1|C -1.096 0.4373 0,0-1,2-2|H -0.0204 -1.3991 -7.0E-4,2-1|H 1.2994 1.464 0,3-1|H -1.1096 1.5192 4.0E-4,4-1|H 3.21 0.4411 4.0E-4,1-1',
  '[(E)-3-iminoprop-1-enyl]amine|C3H6N2|12462172|3d|11|10|N -2.4362 0.1639 -5.0E-4|N 2.394 0.2052 -6.0E-4|C -0.0297 0.3522 8.0E-4|C -1.1742 -0.3377 1.0E-4,0-1,2-2|C 1.2461 -0.3837 2.0E-4,1-2,2-1|H -0.0056 1.4356 0.0012,2-1|H -1.1814 -1.4226 -6.0E-4,3-1|H 1.1925 -1.4854 1.0E-4,4-1|H -2.5838 1.1653 -2.0E-4,0-1|H -3.2268 -0.4682 -0.0011,0-1|H 3.1389 -0.5005 -0.0011,1-1',
  '[(E)-3-methoxyprop-2-enylidene]amine|C4H7NO|14967433|3d|13|12|O 1.8079 -0.5037 0.0827|N -2.9577 -0.0545 -0.1506|C 0.619 0.1574 0.2282,0-1|C -0.5554 -0.3958 -0.0773,2-2|C 2.8657 0.3982 -0.1996,0-1|C -1.7795 0.3984 0.1165,1-2,3-1|H 0.7188 1.1598 0.6235,2-1|H -0.6386 -1.4036 -0.4654,3-1|H 3.0526 1.0627 0.6513,4-1|H 2.656 0.9842 -1.1015,4-1|H 3.7733 -0.1864 -0.3776,4-1|H -1.6594 1.4223 0.509,5-1|H -3.6559 0.6672 0.0604,1-1',
  '[(E)-4-aminobut-1-enyl]amine|C4H10N2|18474453|3d|16|15|N 3.0317 0.0258 0.2496|N -3.0059 0.2882 0.065|C 0.6829 -0.6002 -0.0642|C 1.7153 0.5242 -0.133,0-1,2-1|C -0.6787 -0.1091 -0.4634,2-1|C -1.7453 -0.1288 0.346,1-1,4-2|H 0.9688 -1.414 -0.7423,2-1|H 0.6583 -1.0243 0.9477,2-1|H 1.4316 1.3451 0.5356,3-1|H 1.7707 0.9296 -1.1496,3-1|H -0.7884 0.2713 -1.4763,4-1|H 3.0015 -0.3242 1.2064,0-1|H 3.6981 0.7969 0.2486,0-1|H -1.6656 -0.5075 1.3593,5-1|H -3.7262 0.2193 0.7727,1-1|H -3.223 0.6674 -0.848,1-1',
  '[(E)-4-nitrobut-2-enyl]amine|C4H8N2O2|21966562|3d|16|15|O 1.9589 1.3485 0.4285|O 2.6428 -0.2306 -0.9473|N 1.9463 0.1812 -0.0021,0-1,1-2|N -3.2996 0.9698 -0.2635|C 1.0624 -0.7869 0.6652,2-1|C -0.2269 -0.7529 -0.0805,4-1|C -2.694 -0.3579 -0.2693,3-1|C -1.39 -0.3712 0.4689,5-2,6-1|H 0.971 -0.4926 1.7154,4-1|H 1.531 -1.7738 0.6101,4-1|H -0.2137 -1.0792 -1.1184,5-1|H -2.5748 -0.6962 -1.3047,6-1|H -3.3771 -1.0583 0.2236,6-1|H -1.4099 -0.0625 1.5117,7-1|H -4.2148 0.9226 -0.7101,3-1|H -2.7417 1.6002 -0.8389,3-1',
  '[(E)-aminoazo]amine|H4N4|5463295|3d|8|7|N -1.649 0.1172 -2.0E-4|N 1.649 -0.1171 -2.0E-4|N -0.4339 -0.4453 2.0E-4,0-1|N 0.434 0.4452 2.0E-4,1-1,2-2|H -1.7177 1.1274 -3.0E-4,0-1|H -2.4624 -0.4857 -2.0E-4,0-1|H 1.7179 -1.1273 -4.0E-4,1-1|H 2.4622 0.4858 -2.0E-4,1-1',
  '[(E)-aminomethyleneamino]carbamic acid|C2H5N3O2|23048858|3d|12|11|O 2.4777 0.8816 -2.0E-4|O 1.754 -1.2671 -1.0E-4|N 0.2597 0.5138 2.0E-4|N -0.8357 -0.278 0,2-1|N -3.2085 -0.1574 -1.0E-4|C 1.5045 -0.0675 2.0E-4,0-1,1-2,2-1|C -1.9517 0.3746 0,3-2,4-1|H 0.1365 1.5212 2.0E-4,2-1|H -1.9893 1.4787 2.0E-4,6-1|H -4.0348 0.4312 -8.0E-4,4-1|H -3.354 -1.1611 -6.0E-4,4-1|H 3.3749 0.4848 -5.0E-4,0-1',
  '[(E)-aminomethyleneamino]methylurea|C3H8N4O|21718375|3d|16|15|O -2.4321 -1.2333 0.0076|N -0.8366 0.4536 -0.0085|N 1.5433 0.3927 0.0136|N -3.075 0.9724 7.0E-4|N 3.9579 0.1307 0.0045|C 0.3269 -0.4097 -0.0112,1-1,2-1|C -2.1335 -0.0403 8.0E-4,0-2,1-1,3-1|C 2.6491 -0.2661 -0.0076,2-2,4-1|H 0.2763 -1.0296 -0.9138,5-1|H 0.2614 -1.0595 0.8692,5-1|H -0.6916 1.4581 -0.0185,1-1|H 2.6076 -1.3701 -0.0419,7-1|H -2.8056 1.9504 -0.0050,3-1|H -4.0683 0.7663 0.0066,3-1|H 4.7178 -0.5412 -0.0168,4-1|H 4.2078 1.1132 0.0353,4-1',
  '[(E)-but-1-enyl]amine|C4H9N|12415240|3d|14|13|N -2.3609 -0.2576 0.0953|C 1.3299 0.5767 -0.1939|C 2.1701 -0.6637 0.0672,1-1|C -0.0553 0.4265 0.361,1-1|C -1.0838 -0.0819 -0.3296,0-1,3-2|H 1.2892 0.7669 -1.2732,1-1|H 1.8042 1.4539 0.2605,1-1|H 1.7372 -1.547 -0.4143,2-1|H 2.2538 -0.8665 1.1402,2-1|H 3.1808 -0.5249 -0.3299,2-1|H -0.208 0.7373 1.3917,3-1|H -0.9528 -0.4095 -1.3553,4-1|H -3.0477 -0.6554 -0.5327,0-1|H -2.6234 0.0078 1.0362,0-1',
  '[(E)-but-1-enyl]hydrazine|C4H10N2|21218118|3d|16|15|N -1.7877 0.2125 0.3362|N -2.8397 -0.4969 -0.2056,0-1|C 1.9317 0.4002 -0.3927|C 0.596 0.6184 0.2534,2-1|C 2.6436 -0.807 0.1975,2-1|C -0.544 0.0727 -0.1889,0-1,3-2|H 1.814 0.2595 -1.4739,2-1|H 2.5443 1.2991 -0.2597,2-1|H 0.5769 1.2433 1.1431,3-1|H 2.8023 -0.6856 1.2745,4-1|H 3.6224 -0.9361 -0.2754,4-1|H 2.0687 -1.7258 0.0387,4-1|H -0.5166 -0.5593 -1.0732,5-1|H -1.9158 0.7292 1.1982,0-1|H -3.6879 0.0597 -0.1093,1-1|H -2.9888 -1.3344 0.356,1-1',
  '[(E)-but-1-enyl]phosphine|C4H9P|21095245|3d|14|13|P -2.6888 0.2477 0.1696|C 1.421 -0.5848 -0.1062|C 2.2415 0.6842 0.0652,1-1|C 0.0024 -0.3838 0.3425,1-1|C -0.9761 0.0366 -0.4711,0-1,3-2|H 1.4482 -0.8958 -1.1575,1-1|H 1.8671 -1.4013 0.4727,1-1|H 2.2572 1.0071 1.1117,2-1|H 3.2754 0.5102 -0.25,2-1|H 1.8385 1.5041 -0.5389,2-1|H -0.1993 -0.5869 1.392,3-1|H -0.7611 0.2446 -1.5143,4-1|H -3.0587 1.3916 -0.5767,0-1|H -2.39 0.8236 1.4275,0-1',
  '[(E)-but-2-enyl]phosphine|C4H9P|10820474|3d|14|13|P -2.3866 0.6947 0.087|C -1.2633 -0.7502 0.017,0-1|C 0.0332 -0.1255 -0.3865,1-1|C 1.1548 -0.2055 0.347,2-2|C 2.4619 0.3866 -0.0645,3-1|H -1.59 -1.4708 -0.738,1-1|H -1.2079 -1.2554 0.9856,1-1|H 0.0834 0.3668 -1.3572,2-1|H 1.1348 -0.7214 1.3034,3-1|H 2.4024 0.8934 -1.0328,4-1|H 2.7917 1.1157 0.6819,4-1|H 3.2203 -0.3989 -0.1367,4-1|H -1.8993 1.2563 1.2915,0-1|H -3.4906 0.0399 0.6823,0-1',
  '[(E)-carboxyazo]carbamic acid|C2H3N3O4|22450191|3d|12|11|O 3.2903 -0.8325 9.0E-4|O -3.2902 -0.803 8.0E-4|O 2.4596 1.277 1.0E-4|O -2.4081 1.2821 4.0E-4|N 1.0578 -0.5755 -5.0E-4|N -0.0791 0.1449 -4.0E-4,4-1|N -1.0575 -0.6263 -8.0E-4,5-2|C 2.271 0.0665 -2.0E-4,0-1,2-2,4-1|C -2.2438 0.0668 -3.0E-4,1-1,3-2,6-1|H 0.9625 -1.5849 -4.0E-4,4-1|H 4.1665 -0.3912 0.0016,0-1|H -4.1528 -0.336 0.0016,1-1',
  '[(E)-chloroazo]amine|ClH2N3|22134374|3d|6|5|Cl 1.9469 0.1247 -1.0E-4|N -1.7495 -0.0782 -1.0E-4|N -0.515 0.4382 1.0E-4,1-1|N 0.3177 -0.4847 1.0E-4,0-1,2-2|H -1.856 -1.0851 -1.0E-4,1-1|H -2.5399 0.5544 2.0E-4,1-1',
  '[(E)-dimethylaminomethyleneamino]carbamic acid|C4H9N3O2|19857852|3d|18|17|O -3.3868 0.8617 0.0717|O -2.5959 -1.258 -0.0745|N 2.3593 0.0253 -0.0603|N -0.0393 -0.1876 -0.0402|N -1.1588 0.5666 0.0235,3-1|C 3.4926 0.9388 -0.0171,2-1|C 2.6541 -1.3907 0.1096,2-1|C 1.0591 0.4976 -0.0129,2-1,3-2|C -2.3844 -0.0536 1.0E-4,0-1,1-2,4-1|H 4.3715 0.5057 -0.5057,5-1|H 3.7493 1.1693 1.0217,5-1|H 3.2627 1.876 -0.5351,5-1|H 1.9402 -2.0088 -0.4448,6-1|H 2.6008 -1.6604 1.1691,6-1|H 3.6542 -1.6405 -0.2599,6-1|H 1.0375 1.6022 0.0378,7-1|H -1.0681 1.5755 0.087,4-1|H -4.271 0.437 0.056,0-1',
  '[(E)-ethylideneamino]carbamic acid|C3H6N2O2|19098229|3d|13|12|O -2.5075 0.8422 3.0E-4|O -1.7267 -1.2864 1.0E-4|N -0.2807 0.5337 -3.0E-4|N 0.8354 -0.2281 0,2-1|C 1.9308 0.4555 1.0E-4,3-2|C 3.2581 -0.2364 1.0E-4,4-1|C -1.5094 -0.0806 -3.0E-4,0-1,1-2,2-1|H 1.9496 1.5605 0,4-1|H 3.8165 0.0706 0.8881,5-1|H 3.1352 -1.3221 0,5-1|H 3.8165 0.0706 -0.8879,5-1|H -0.1844 1.5441 -2.0E-4,2-1|H -3.3938 0.4217 6.0E-4,0-1',
  '[(E)-isocyanatoazo]-(ketomethylene)amine|C2N4O2|18928993|3d|8|7|O -3.6629 0.3606 0|O 3.6634 -0.3594 1.0E-4|N -0.5568 0.2801 -1.0E-4|N 0.5567 -0.2809 -1.0E-4,2-2|N -1.5571 -0.6818 0,2-1|N 1.5568 0.6813 0,3-1|C -2.6072 -0.1586 1.0E-4,0-2,4-2|C 2.6071 0.1587 -1.0E-4,1-2,5-2',
  '[(E)-methoxymethylenehydrazono]azanide|C2H3N3O|21131452|3d|9|8|O -1.6825 -0.4852 -7.0E-4|N 0.6055 -0.4116 8.0E-4|N 1.6566 0.494 -3.0E-4,1-1|N 2.7413 -0.1331 -5.0E-4,2-2|C -0.522 0.2106 0.0010,0-1,1-2|C -2.7989 0.3253 -3.0E-4,0-1|H -0.6257 1.3087 -0.0059,4-1|H -3.7066 -0.2368 -0.1516,5-1|H -2.7301 1.2598 0.531,5-1',
  '[(E)-prop-1-enoxy]methanol|C4H8O2|21711042|3d|14|13|O -0.6499 -0.4079 0.0032|O -2.969 -0.1636 -0.0042|C 1.7256 -0.4275 5.0E-4|C 0.5609 0.2269 4.0E-4,0-1,2-2|C -1.7228 0.523 0.0025,0-1,1-1|C 3.0553 0.249 -0.0023,2-1|H 1.725 -1.5142 0.0023,2-1|H -1.6938 1.1329 0.9127,4-1|H -1.6832 1.1766 -0.8776,4-1|H 0.5129 1.3076 -8.0E-4,3-1|H 3.6229 -0.0482 -0.8895,5-1|H 2.9658 1.34 -0.0044,5-1|H 3.6249 -0.0448 0.8846,5-1|H -3.1773 -0.3677 -0.9317,1-1',
  '[(E)-prop-1-enyl]amine|C3H7N|12408078|3d|11|10|N -1.8672 -0.0761 -2.0E-4|C 0.5288 -0.411 1.0E-4|C 1.9149 0.1429 -2.0E-4,1-1|C -0.5765 0.3442 2.0E-4,0-1,1-2|H 0.4347 -1.494 0,1-1|H 2.4544 -0.2028 0.8868,2-1|H 2.454 -0.2028 -0.8874,2-1|H 1.9241 1.2375 -2.0E-4,2-1|H -0.5083 1.4267 2.0E-4,3-1|H -2.0782 -1.0661 -0.0010,0-1|H -2.616 0.6048 -9.0E-4,0-1',
  '[(E)-prop-1-enyl]boron|C3H5B|21307380|2d|9|8|C 2.0 0.25|C 2.866 -0.25,0-1|C 3.732 0.25,1-2|B 4.5981 -0.25,2-1|H 2.31 0.7869,0-1|H 1.4631 0.56,0-1|H 1.69 -0.2869,0-1|H 2.866 -0.87,1-1|H 3.732 0.87,2-1',
  '[(E)-prop-1-enyl]carbamic acid|C4H7NO2|22997249|3d|14|13|O 2.5992 0.8323 -7.0E-4|O 1.7873 -1.282 -4.0E-4|N 0.3172 0.4964 9.0E-4|C -0.8689 -0.171 5.0E-4,2-1|C -2.0517 0.4545 -6.0E-4,3-2|C -3.3635 -0.2581 -2.0E-4,4-1|C 1.5803 -0.072 5.0E-4,0-1,1-2,2-1|H -0.8084 -1.254 0.0011,3-1|H -2.0905 1.5411 -0.0012,4-1|H 0.2758 1.5125 7.0E-4,2-1|H -3.9394 0.0213 -0.8877,5-1|H -3.2449 -1.3463 8.0E-4,5-1|H -3.9399 0.0229 0.8865,5-1|H 3.4761 0.3928 -0.0017,0-1',
  '[(E)-prop-1-enyl]cyanamide|C4H6N2|20342854|3d|12|11|N 0.5859 0.6757 -1.0E-4|N 2.9127 -0.4814 -1.0E-4|C -1.8141 0.3707 0|C -3.0064 -0.5271 -2.0E-4,2-1|C -0.5494 -0.0682 4.0E-4,0-1,2-2|C 1.8713 0.0302 0,0-1,1-3|H -2.0074 1.4405 -6.0E-4,2-1|H -3.6173 -0.3348 -0.8875,3-1|H -2.7294 -1.5861 2.0E-4,3-1|H -3.6179 -0.3344 0.8866,3-1|H -0.3614 -1.1388 8.0E-4,4-1|H 0.4906 1.6853 -7.0E-4,0-1',
  '[(E)-prop-1-enyl]hydrazine|C3H8N2|19898087|3d|13|12|N -1.2422 -0.4266 0.0135|N -2.3819 0.3501 -0.0186,0-1|C 1.1768 -0.4192 -0.0197|C -0.0237 0.1713 0.0263,0-1,2-2|C 2.471 0.3243 -0.0015,2-1|H 1.236 -1.5031 -0.0757,2-1|H -0.0771 1.2557 0.0843,3-1|H 3.0407 0.1024 -0.909,4-1|H 2.3272 1.408 0.0544,4-1|H 3.0664 0.0144 0.8627,4-1|H -1.3098 -1.4306 -0.1034,0-1|H -3.1182 -0.1359 0.4915,1-1|H -2.7039 0.4127 -0.9837,1-1',
  '[(E)-prop-1-enyl]phosphine|C3H7P|13979395|3d|11|10|P -2.1702 0.1512 4.0E-4|C 0.59 0.3791 -5.0E-4|C 2.0204 -0.0524 5.0E-4,1-1|C -0.4403 -0.4779 -4.0E-4,0-1,1-2|H 0.4179 1.4528 -1.0E-4,1-1|H 2.5279 0.339 -0.8864,2-1|H 2.5268 0.3398 0.8878,2-1|H 2.1261 -1.1419 0.0010,2-1|H -0.2576 -1.5477 -0.0022,3-1|H -2.0189 1.2275 0.9069,0-1|H -2.7565 -0.8308 0.8334,0-1',
  '[(E)-prop-1-enyl]silicon|C3H5Si|22270250|2d|9|8|Si 2.0 0.25|C 4.5981 -0.25|C 3.732 0.25,1-1|C 2.866 -0.25,0-1,2-2|H 4.2881 -0.7869,1-1|H 5.135 -0.56,1-1|H 4.9081 0.2869,1-1|H 3.732 0.87,2-1|H 2.866 -0.87,3-1',
  '[(Z)-(1-amino-2-chloro-ethylidene)amino]carbamic acid|C3H6ClN3O2|21931801|3d|15|14|Cl 3.1618 1.0902 -0.8512|O -3.1585 -0.6429 -0.4055|O -2.3601 1.376 0.2473|N 0.1652 0.2392 0.2856|N -0.9476 -0.4464 -0.0502,3-1|N 1.4927 -1.7471 -0.0745|C 1.2812 -0.4276 0.2583,3-2,5-1|C 2.5237 0.3565 0.6308,0-1,6-1|C -2.1585 0.2023 -0.0407,1-1,2-2,4-1|H 2.2812 1.1524 1.3404,7-1|H 3.2885 -0.2956 1.0609,7-1|H -0.868 -1.4239 -0.302,4-1|H 2.424 -2.1506 -0.0666,5-1|H 0.7392 -2.3678 -0.3444,5-1|H -4.0322 -0.1968 -0.4051,1-1',
  '[(Z)-1,2-diaminoprop-1-enyl]-methyl-amine|C4H11N3|21640739|3d|18|17|N 1.2969 -0.6147 -0.0089|N 0.4701 1.6395 0.0037|N -1.3779 -1.5349 0.0056|C 0.226 0.281 0.0029,0-1,1-1|C -1.0529 -0.2002 -9.0E-4,2-1,3-2|C -2.2631 0.7096 -0.0046,4-1|C 2.7009 -0.2803 0.0021,0-1|H 1.0689 -1.6021 -0.0218,0-1|H -2.5326 0.9733 -1.0324,5-1|H -3.1286 0.2179 0.4553,5-1|H -2.1045 1.6263 0.5707,5-1|H 3.3001 -1.1959 -0.0035,6-1|H 2.9596 0.2874 0.9013,6-1|H 2.9693 0.3047 -0.883,6-1|H -0.283 2.3114 -0.048,1-1|H 1.4273 1.9672 -0.0079,1-1|H -0.6616 -2.2472 0.0153,2-1|H -2.3509 -1.815 -0.0129,2-1',
  '[(Z)-1,2-dichlorovinyl]amine|C2H3Cl2N|18398354|3d|8|7|Cl 0.583 1.5714 0|Cl -2.1761 0.0561 0|N 1.7542 -0.7025 0|C 0.5123 -0.1556 -1.0E-4,0-1,2-1|C -0.6733 -0.7694 0,1-1,3-2|H -0.7943 -1.8448 1.0E-4,4-1|H 1.8662 -1.7084 -6.0E-4,2-1|H 2.5642 -0.096 -8.0E-4,2-1',
  '[(Z)-1-ethyl-2-nitro-vinyl]amine|C4H8N2O2|20293409|3d|16|15|O 1.9189 0.9816 -0.0591|O 2.3818 -1.1407 0.305|N -0.5825 1.5439 0.3943|N 1.6178 -0.2215 -0.0275,0-1,1-2|C -2.0994 -0.0955 -0.5794|C -0.6911 0.3058 -0.1813,2-1,4-1|C -2.8415 -0.7995 0.5496,4-1|C 0.2961 -0.574 -0.4017,3-1,5-2|H -2.6667 0.787 -0.9008,4-1|H -2.0691 -0.7617 -1.4516,4-1|H -2.3256 -1.7164 0.8538,6-1|H -2.9329 -0.1514 1.4276,6-1|H -3.8507 -1.0721 0.2247,6-1|H 0.2094 -1.5734 -0.8037,7-1|H 0.3125 1.8864 0.7181,2-1|H -1.4119 2.108 0.5316,2-1',
  '[(Z)-1-methyl-2-nitro-prop-1-enyl]amine|C4H8N2O2|10796725|3d|16|15|O 1.7323 0.4035 1.0946|O 1.7241 0.4026 -1.1079|N 1.2349 0.1435 -0.0047,0-1,1-2|N -1.1399 1.6409 0.0163|C -0.0327 -0.5227 3.0E-4,2-1|C -1.1255 0.2673 0.0037,3-1,4-2|C 0.1219 -2.0055 0.0139,4-1|C -2.5151 -0.3294 -0.0162,5-1|H 0.8086 -2.3214 0.8076,6-1|H -0.8195 -2.5295 0.1953,6-1|H 0.5197 -2.3596 -0.9434,6-1|H -2.5323 -1.3979 -0.2417,7-1|H -3.1261 0.1579 -0.7852,7-1|H -3.002 -0.179 0.9534,7-1|H -0.2741 2.1643 0.0291,3-1|H -2.0237 2.1348 0.023,3-1',
  '[(Z)-1-methyl-2-nitroso-prop-1-enyl]amine|C4H8N2O|10963435|3d|15|14|O 2.3175 -0.3831 -0.271|N -1.4556 -1.4609 -0.0083|N 1.2423 -0.7158 0.2259,0-2|C -1.015 -0.158 0.0033,1-1|C 0.2874 0.2145 0.0915,2-1,3-2|C -2.1328 0.853 -0.1189,3-1|C 0.7562 1.6502 0.0776,4-1|H -2.9873 0.4333 -0.6627,5-1|H -1.834 1.7436 -0.6795,5-1|H -2.48 1.1539 0.8747,5-1|H 1.143 1.921 -0.9112,6-1|H -0.0357 2.3591 0.3355,6-1|H 1.548 1.8178 0.8186,6-1|H -0.7985 -2.2276 0.0585,1-1|H -2.4469 -1.6578 -0.0682,1-1',
  '[(Z)-2-amino-1-(1-aminoethyl)vinyl]amine|C4H11N3|18702114|3d|18|17|N -1.8339 0.3588 1.1706|N 0.3481 -1.4864 0.2809|N 2.7139 0.2503 -0.0629|C -1.0695 0.4994 -0.0734,0-1|C 0.3087 -0.1392 0.0312,1-1,3-1|C -1.8755 -0.105 -1.2265,3-1|C 1.4082 0.6222 -0.1199,2-1,4-2|H -0.9696 1.5738 -0.2743,3-1|H -2.1071 -1.1637 -1.0626,5-1|H -1.3256 -0.0238 -2.171,5-1|H -2.8269 0.4245 -1.3543,5-1|H -2.7615 0.7644 1.0505,0-1|H -1.3837 0.9008 1.9075,0-1|H 1.3205 1.6859 -0.316,6-1|H 1.2381 -1.9606 0.366,1-1|H -0.5132 -1.9974 0.4277,1-1|H 3.4381 0.9445 -0.1977,2-1|H 2.9615 -0.7147 0.1137,2-1',
  '[(Z)-2-amino-1-methyl-2-nitroso-vinyl]-methoxy-amine|C4H9N3O2|20655749|3d|18|17|O 2.4304 0.0116 0.2041|O -2.7142 -1.3456 0.0089|N 1.1173 -0.3939 0.0824,0-1|N -2.1965 1.142 -0.0816|N -1.5062 -1.0803 0.0336,1-2|C 0.1366 0.5657 0.0115,2-1|C 0.684 1.9713 -0.033,5-1|C -1.1757 0.2219 -0.0129,3-1,4-1,5-2|C 3.2243 -1.0928 -0.213,0-1|H 1.2375 2.2002 0.8847,6-1|H -0.0926 2.7338 -0.1297,6-1|H 1.3532 2.099 -0.8915,6-1|H 0.8951 -1.3689 0.2458,2-1|H -2.0062 2.1339 -0.1131,3-1|H -3.158 0.823 -0.0954,3-1|H 4.2741 -0.7878 -0.1806,8-1|H 2.9823 -1.3822 -1.2415,8-1|H 3.0932 -1.943 0.4648,8-1',
  '[(Z)-2-amino-1-methyl-prop-1-enyl]amine|C4H10N2|20531562|3d|16|15|N 1.4319 1.1876 0.0137|N -1.4324 1.1872 -0.0136|C 0.6784 0.04 -0.0050,0-1|C -0.6786 0.0399 0.0048,1-1,2-2|C 1.4996 -1.227 -0.0108,2-1|C -1.4989 -1.2276 0.0109,3-1|H 1.7816 -1.4886 -1.0357,4-1|H 2.4194 -1.0963 0.5716,4-1|H 0.9797 -2.0762 0.441,4-1|H -1.7713 -1.4953 1.0369,5-1|H -0.9821 -2.0734 -0.4508,5-1|H -2.4242 -1.0948 -0.5622,5-1|H 0.985 2.0946 0.0305,0-1|H 2.4424 1.1275 6.0E-4,0-1|H -0.9858 2.0944 -0.0303,1-1|H -2.443 1.1268 1.0E-4,1-1',
  '[(Z)-2-amino-1-methyl-vinyl]-methyl-amine|C4H10N2|21621540|3d|16|15|N 0.7554 -0.7459 -0.2737|N -2.1914 -0.748 0.0515|C -0.0239 0.3582 -0.0631,0-1|C 0.7123 1.6686 0.0026,2-1|C 2.1077 -0.8595 0.2021,0-1|C -1.3602 0.3265 0.0807,1-1,2-2|H 0.2591 -1.6174 -0.434,0-1|H 1.3585 1.7133 0.8855,3-1|H 1.3266 1.8127 -0.8931,3-1|H 0.0265 2.5213 0.0607,3-1|H 2.1691 -0.6642 1.2777,4-1|H 2.7769 -0.1745 -0.3281,4-1|H 2.4742 -1.8761 0.0273,4-1|H -1.919 1.242 0.2459,5-1|H -3.1867 -0.6134 0.1776,1-1|H -1.819 -1.6779 -0.0909,1-1',
  '[(Z)-2-amino-1-nitro-vinyl]amine|C2H5N3O2|22131070|3d|12|11|O 0.8018 1.2959 -0.8493|O 1.7022 0.2479 0.85|N 0.8391 0.3665 -0.0313,0-1,1-2|N 0.1851 -1.9818 -0.2853|N -1.8808 1.0168 0.3015|C -0.1911 -0.6846 -0.078,2-1,3-1|C -1.4563 -0.2608 0.0924,4-1,5-2|H -2.2841 -0.9619 0.0733,6-1|H -0.5156 -2.7117 -0.3193,3-1|H 1.1644 -2.2093 -0.4035,3-1|H -2.8707 1.1964 0.415,4-1|H -1.2224 1.7837 0.3458,4-1',
  '[(Z)-2-aminobut-1-enyl]amine|C4H10N2|18688578|3d|16|15|N 0.2005 1.5792 -0.1908|N 2.3171 -0.4921 -0.216|C -1.356 -0.1245 0.6193|C 0.0374 0.2722 0.1816,0-1,2-1|C -2.2178 -0.5878 -0.5479,2-1|C 1.0188 -0.6469 0.1537,1-1,3-2|H -1.8441 0.7158 1.1286,2-1|H -1.3018 -0.9313 1.3616,2-1|H -1.7804 -1.4613 -1.043,4-1|H -2.3338 0.2054 -1.2938,4-1|H -3.2154 -0.8657 -0.1927,4-1|H 0.8199 -1.6716 0.4514,5-1|H 1.1044 1.9076 -0.5061,0-1|H -0.5884 2.213 -0.1677,0-1|H 2.9443 -1.286 -0.1844,1-1|H 2.6555 0.4115 -0.5206,1-1',
  '[(Z)-2-aminoprop-1-enyl]-methyl-amine|C4H10N2|18986488|3d|16|15|N 1.4274 0.3385 0.0080|N -1.3718 1.3149 -0.0035|C -0.9855 0.0028 4.0E-4,1-1|C 0.2937 -0.4106 0.0054,0-1,2-2|C -2.1046 -1.0027 -0.0022,2-1|C 2.7408 -0.243 -0.0080,0-1|H 0.5104 -1.4754 0.0064,3-1|H -2.7354 -0.8716 0.8837,4-1|H -2.7288 -0.8744 -0.8932,4-1|H -1.7394 -2.0352 8.0E-4,4-1|H 1.3338 1.3481 0.0074,0-1|H 2.9029 -0.8706 0.8743,5-1|H 3.4978 0.5472 -0.0037,5-1|H 2.8907 -0.8492 -0.9073,5-1|H -0.6761 2.0498 -0.0027,1-1|H -2.3566 1.5499 -0.0079,1-1',
  '[(Z)-2-aminoprop-1-enyl]urea|C4H9N3O|21719025|3d|17|16|O 2.2096 1.2644 7.0E-4|N 0.5641 -0.3875 -9.0E-4|N -2.1674 -1.3472 5.0E-4|N 2.7915 -0.9561 2.0E-4|C -1.7997 -0.0294 3.0E-4,2-1|C -0.533 0.42 -1.0E-4,1-1,4-2|C -2.939 0.955 -2.0E-4,4-1|C 1.8739 0.0808 -4.0E-4,0-2,1-1,3-1|H -0.3287 1.4863 -1.0E-4,5-1|H -3.5639 0.8125 -0.8885,6-1|H -3.5636 0.8136 0.8884,6-1|H -2.5945 1.9947 -9.0E-4,6-1|H 0.4197 -1.3927 -0.0014,1-1|H -1.4655 -2.0755 0.0011,2-1|H -3.1492 -1.5944 9.0E-4,2-1|H 2.4987 -1.9273 -7.0E-4,3-1|H 3.7895 -0.7738 0.0010,3-1',
  '[(Z)-2-bromoprop-1-enyl]amine|C3H6BrN|18694716|3d|11|10|Br -0.8205 -1.6913 0|N 2.0125 -0.0834 -1.0E-4|C -0.4165 0.1374 1.0E-4,0-1|C -1.6162 1.0334 -1.0E-4,2-1|C 0.8407 0.6039 1.0E-4,1-1,2-2|H -2.2308 0.8583 -0.8897,3-1|H -2.2312 0.8581 0.8891,3-1|H -1.334 2.092 1.0E-4,3-1|H 1.023 1.6739 1.0E-4,4-1|H 2.8902 0.4204 -8.0E-4,1-1|H 2.0038 -1.0956 -7.0E-4,1-1',
  '[(Z)-2-chloro-1-methyl-vinyl]amine|C3H6ClN|18415305|3d|11|10|Cl -2.2185 0.0138 -2.0E-4|N 0.5561 -1.3843 0|C 0.4905 -0.0182 2.0E-4,1-1|C 1.8166 0.6926 -2.0E-4,2-1|C -0.6447 0.6961 3.0E-4,0-1,2-2|H 2.3957 0.4182 0.8882,3-1|H 2.3953 0.418 -0.8889,3-1|H 1.7054 1.7823 -3.0E-4,3-1|H -0.2973 -1.9291 4.0E-4,1-1|H 1.4562 -1.8474 2.0E-4,1-1|H -0.6789 1.778 3.0E-4,4-1',
  '[(Z)-2-hydroxypropylideneamino]urea|C4H9N3O2|45085400|3d|18|17|O -1.502 -1.1748 0.7054|O 2.7832 0.8588 0.1901|N 0.0443 1.1301 0.1062|N 0.6684 -0.0489 -0.1127,2-1|N 2.5349 -1.3717 -0.2977|C -1.9136 -0.2527 -0.2897,0-1|C -3.4234 -0.1001 -0.274,5-1|C -1.2429 1.0591 0.0244,2-2,5-1|C 2.0511 -0.0998 -0.052,1-2,3-1,4-1|H -1.6036 -0.6033 -1.2812,5-1|H -3.9096 -1.059 -0.4821,6-1|H -3.7582 0.6319 -1.0159,6-1|H -3.775 0.2262 0.7115,6-1|H -1.8596 1.9589 0.1743,7-1|H -1.9461 -2.0206 0.5241,0-1|H 0.1528 -0.8998 -0.291,3-1|H 3.5305 -1.5663 -0.2874,4-1|H 1.9136 -2.1488 -0.4958,4-1',
  '[(Z)-2-isocyano-1-methyl-vinyl]amine|C4H6N2|20821291|3d|12|11|N 0.8615 1.3926 0|N -1.4722 -0.2579 -1.0E-4|C 0.9452 0.0275 -2.0E-4,0-1|C 2.3385 -0.5387 3.0E-4,2-1|C -0.1169 -0.795 -2.0E-4,1-1,2-2|C -2.5561 0.1716 2.0E-4,1-3|H 2.8852 -0.2047 -0.8882,3-1|H 2.8849 -0.2041 0.8887,3-1|H 2.3436 -1.634 7.0E-4,3-1|H 0.0025 -1.8734 -1.0E-4,4-1|H -0.0458 1.8418 4.0E-4,0-1|H 1.7061 1.9507 7.0E-4,0-1',
  '[(Z)-2-methoxy-1-methyl-vinyl]amine|C4H9NO|21720031|3d|15|14|O 1.4106 0.3704 0.2438|N -1.2716 1.3232 -0.1084|C -0.9388 0.0022 0.0076,1-1|C -2.0832 -0.97 -0.0608,2-1|C 0.3149 -0.4463 0.1731,0-1,2-2|C 2.5682 -0.2796 -0.2553,0-1|H -2.7995 -0.7718 0.7439,3-1|H -1.7532 -2.0098 0.0371,3-1|H -2.6053 -0.8763 -1.0192,3-1|H 0.5481 -1.4987 0.2726,4-1|H -0.5481 2.0304 -0.0716,1-1|H -2.2399 1.5913 -0.2323,1-1|H 3.3934 0.4387 -0.2445,5-1|H 2.4204 -0.6124 -1.2889,5-1|H 2.8482 -1.1263 0.381,5-1',
  '[(Z)-2-nitrosovinyl]hydrazine|C2H5N3O|11105304|3d|11|10|O -2.6601 -0.2599 0.0141|N 1.427 -0.412 -0.0377|N 2.7928 -0.2352 0.0347,1-1|N -1.4393 -0.4442 -0.0034,0-2|C 0.6088 0.6723 -0.0121,1-1|C -0.7293 0.6792 0.0043,3-1,4-2|H 1.1354 1.6234 -0.0079,4-1|H 1.0402 -1.3465 0.0199,1-1|H -1.2435 1.6373 0.023,5-1|H 3.243 -0.9707 -0.5083,2-1|H 3.0872 -0.3792 0.9999,2-1',
  '[(Z)-acetonylideneamino]urea|C4H7N3O2|45085338|3d|16|15|O -2.2255 -0.5377 -1.1913|O 2.762 0.7563 0.0835|N 0.5834 -0.0378 -0.0208|N 0.0442 1.1989 0.0586,2-1|N 2.3536 -1.497 -0.0907|C -1.9481 -0.1153 -0.0799,0-2|C -1.2419 1.1975 0.0314,3-2,5-1|C -2.2891 -0.791 1.211,5-1|C 1.9616 -0.174 -0.0018,1-2,2-1,4-1|H -1.8693 2.0982 0.092,6-1|H -3.0571 -0.2143 1.7326,7-1|H -2.6757 -1.7929 1.0043,7-1|H -1.402 -0.887 1.8414,7-1|H 0.0145 -0.8664 -0.1329,2-1|H 1.6769 -2.2497 -0.1592,4-1|H 3.3345 -1.7556 -0.0891,4-1',
  '[(aminomethylamino)methylamino]methanol|C3H11N3O|14346295|3d|18|17|O -3.5707 0.3729 0.0071|N 1.1928 0.3313 -0.0138|N -1.1912 0.3433 -0.0096|N 3.5772 0.3915 0.0142|C -0.0037 -0.5092 -0.0125,1-1,2-1|C 2.4072 -0.4772 0.0031,1-1,3-1|C -2.4117 -0.4526 0.0116,0-1,2-1|H -0.0084 -1.1575 -0.8971,4-1|H -0.0055 -1.139 0.8849,4-1|H 1.1902 0.9143 -0.8499,1-1|H -1.1862 0.9261 -0.8457,2-1|H 2.4522 -1.1294 -0.8763,5-1|H 2.4332 -1.1049 0.9001,5-1|H -2.4717 -1.1056 -0.8653,6-1|H -2.4563 -1.0751 0.9114,6-1|H 3.5861 0.953 -0.8361,3-1|H 4.4217 -0.1785 -0.0122,3-1|H -3.4419 1.0364 0.7058,0-1',
  '[1-amino-1-(1,1-diaminoethoxy)ethyl]amine|C4H14N4O|19073846|3d|23|22|O -0.0022 -0.0462 0.7591|N 1.4398 1.2579 -0.6689|N 1.4739 -1.1242 -0.8737|N -1.4602 1.2225 -0.7389|N -1.4398 -1.169 -0.8152|C 1.2465 -0.0063 0.0426,0-1,1-1,2-1|C -1.2495 0.0030 0.042,0-1,3-1,4-1|C 2.3286 -0.0777 1.1285,5-1|C -2.3371 -0.06 1.1247,6-1|H 2.234 -1.0016 1.7129,7-1|H 2.2222 0.7452 1.8467,7-1|H 3.3427 -0.0403 0.7132,7-1|H -2.2287 -0.9616 1.7408,8-1|H -3.35 -0.0524 0.7047,8-1|H -2.2485 0.7885 1.8147,8-1|H 2.3795 1.2893 -1.0624,1-1|H 1.3807 2.0339 -0.0108,1-1|H 1.3429 -2.0034 -0.3751,2-1|H 0.767 -1.1033 -1.6068,2-1|H -1.4129 2.0331 -0.123,3-1|H -2.4008 1.2197 -1.1316,3-1|H -2.3791 -1.1563 -1.2108,4-1|H -1.3792 -2.0172 -0.2536,4-1',
  '[1-amino-1-(aminomethyl)propyl]amine|C4H13N3|19824437|3d|20|19|N 0.5614 1.5896 0.5732|N -0.0378 0.4901 -1.4506|N -2.1504 -0.9677 -0.0304|C -0.0176 0.3666 0.0109,0-1,1-1|C 0.8302 -0.8668 0.4141,3-1|C -1.4805 0.2185 0.5016,2-1,3-1|C 2.2947 -0.8303 -0.0188,4-1|H 0.7996 -0.9872 1.5054,4-1|H 0.3889 -1.7806 -0.0047,4-1|H -2.0678 1.1041 0.2254,5-1|H -1.4991 0.1572 1.5967,5-1|H 2.398 -0.7745 -1.1061,6-1|H 2.7964 -1.7472 0.3094,6-1|H 2.8315 0.0107 0.4292,6-1|H 1.4947 1.7403 0.1953,0-1|H 0.6708 1.4894 1.5815,0-1|H -0.6197 1.2844 -1.7143,1-1|H 0.898 0.7061 -1.7898,1-1|H -2.1655 -0.9203 -1.0484,2-1|H -3.1236 -0.9699 0.2719,2-1',
  '[1-amino-1-(iminomethyleneamino)propyl]amine|C4H10N4|22444663|3d|18|17|N 0.4444 -0.6605 -1.4563|N 0.0952 -1.734 0.6454|N -0.5402 0.642 0.4151|N -2.8091 0.3981 -0.1345|C 0.3863 -0.4444 -0.0033,0-1,1-1,2-1|C 1.7982 -0.0201 0.4864,4-1|C 2.3001 1.3027 -0.0911,5-1|C -1.675 0.5162 0.1382,2-2,3-2|H 2.534 -0.8007 0.2484,5-1|H 1.7923 0.0773 1.5811,5-1|H 1.6205 2.1287 0.1382,6-1|H 2.4292 1.2482 -1.1759,6-1|H 3.2758 1.5474 0.3422,6-1|H -0.4551 -1.0157 -1.777,0-1|H 0.5788 0.2323 -1.9283,0-1|H 0.0455 -1.6004 1.6546,1-1|H -0.8256 -2.0567 0.3527,1-1|H -2.9835 -0.476 -0.6424,3-1',
  '[1-amino-2-(2,2-diaminoethoxy)ethyl]amine|C4H14N4O|19357261|3d|23|22|O -0.0011 -0.1085 -2.0E-4|N 2.5484 -1.0297 -0.941|N 3.5882 0.602 0.4549|N -2.5489 -1.03 0.9408|N -3.5875 0.6029 -0.4548|C 1.1684 0.6925 0.1281,0-1|C -1.1676 0.6917 -0.1278,0-1|C 2.3944 -0.2104 0.2575,1-1,2-1,5-1|C -2.3943 -0.2104 -0.2575,3-1,4-1,6-1|H 1.0724 1.3213 1.0224,5-1|H 1.2604 1.3498 -0.7468,5-1|H -1.0722 1.321 -1.0218,6-1|H -1.2602 1.3491 0.7469,6-1|H 2.2612 -0.8812 1.1142,7-1|H -2.2615 -0.881 -1.1144,8-1|H 1.7198 -1.6093 -1.0684,1-1|H 3.3307 -1.6697 -0.8127,1-1|H 4.3928 -0.0091 0.5873,2-1|H 3.4973 1.1459 1.312,2-1|H -1.7205 -1.61 1.0682,3-1|H -3.3316 -1.6695 0.8122,3-1|H -4.3924 -0.0077 -0.5873,4-1|H -3.4962 1.1468 -1.3118,4-1',
  '[1-amino-2-(methylamino)ethyl]-methyl-amine|C4H13N3|17826620|3d|20|19|N 1.1663 -0.7007 -0.4417|N -1.6438 -0.5236 0.2283|N 1.3659 1.6767 -0.0544|C 0.6354 0.4549 0.2889,0-1,2-1|C -0.8446 0.6605 -0.0805,1-1,3-1|C 2.3632 -1.2643 0.1654,0-1|C -3.0425 -0.3034 -0.106,1-1|H 0.6996 0.29 1.372,3-1|H -0.9322 0.8898 -1.1515,4-1|H -1.2352 1.5249 0.473,4-1|H 0.454 -1.4303 -0.4785,0-1|H -1.562 -0.7404 1.2213,1-1|H 2.3486 1.5654 0.1887,2-1|H 1.3355 1.8165 -1.0635,2-1|H 3.1869 -0.5442 0.1829,5-1|H 2.6971 -2.1251 -0.4226,5-1|H 2.1693 -1.6113 1.1855,5-1|H -3.1687 -0.0997 -1.1743,6-1|H -3.4691 0.5245 0.4696,6-1|H -3.6184 -1.2047 0.1258,6-1',
  '[1-methyl-2-(N\'-methylhydrazino)ethyl]amine|C4H13N3|19829376|3d|20|19|N 0.9219 -0.136 -0.328|N -2.6732 0.8109 0.1435|N 2.0979 0.5495 0.1227,0-1|C -1.5622 -0.0166 -0.3348,1-1|C -0.2419 0.6228 0.1205,0-1,3-1|C -1.7521 -1.4391 0.1918,3-1|C 3.2096 -0.3914 0.0843,2-1|H -1.5963 -0.04 -1.431,3-1|H -0.2339 0.6924 1.2173,4-1|H -0.1891 1.6484 -0.2713,4-1|H -1.7094 -1.4704 1.2864,5-1|H -2.7203 -1.8474 -0.1199,5-1|H -0.9785 -2.1103 -0.1954,5-1|H 0.9284 -0.1933 -1.3461,0-1|H -3.5557 0.4306 -0.1965,1-1|H -2.5958 1.7488 -0.2481,1-1|H 2.2917 1.3338 -0.4994,2-1|H 3.0351 -1.2431 0.7512,6-1|H 4.1209 0.1099 0.4257,6-1|H 3.3928 -0.7636 -0.9299,6-1',
  '[2,3-diamino-1-(aminomethyl)propyl]amine|C4H14N4|6395580|3d|22|21|N -0.3054 1.8757 0.6985|N 0.3382 -1.8247 0.7384|N 2.364 -0.3602 -0.717|N -2.4052 0.2966 -0.7158|C 0.4789 0.6369 0.5902,0-1|C -0.4671 -0.5987 0.6142,1-1,4-1|C 1.4217 0.7494 -0.6255,2-1,4-1|C -1.4251 -0.7751 -0.5829,3-1,5-1|H 1.1042 0.5964 1.4935,4-1|H -1.077 -0.5418 1.5262,5-1|H 0.8447 0.8051 -1.5553,6-1|H 2.0014 1.6783 -0.5571,6-1|H -0.8637 -0.8577 -1.5203,7-1|H -1.9793 -1.7153 -0.4718,7-1|H 0.3225 2.6728 0.7942,0-1|H -0.8696 1.8503 1.5469,0-1|H 0.9916 -1.7299 1.5148,1-1|H 0.9067 -1.9505 -0.0981,1-1|H 2.9329 -0.3968 0.1277,2-1|H 3.0075 -0.1956 -1.4898,2-1|H -1.9224 1.1844 -0.8489,3-1|H -2.9254 0.391 0.1559,3-1',
  '[2-(N\'-methylhydrazino)-1-nitro-ethyl]amine|C3H10N4O2|20221341|3d|19|18|O 1.8542 -1.5021 0.7919|O 1.581 -0.7761 -1.267|N -1.3893 0.0395 0.3911|N 1.5207 -0.6425 -0.037,0-1,1-2|N 2.0372 1.5625 -0.0175|N -2.6575 0.4037 -0.1697,2-1|C 0.9883 0.6778 0.4715,3-1,4-1|C -0.3906 0.9843 -0.1033,2-1,6-1|C -3.544 -0.7472 -0.06,5-1|H 0.9851 0.6435 1.5665,6-1|H -0.6708 2.0059 0.1885,7-1|H -0.3654 0.9592 -1.2013,7-1|H -1.4395 0.0861 1.4086,2-1|H 2.9086 1.3823 0.4814,4-1|H 1.7908 2.5293 0.192,4-1|H -3.0469 1.187 0.3543,5-1|H -3.1566 -1.6046 -0.6214,8-1|H -4.5212 -0.4937 -0.4832,8-1|H -3.6985 -1.0438 0.9835,8-1',
  '[2-(dihydroxyamino)-1-methyl-ethyl]-dihydroxy-amine|C3H10N2O4|20350191|3d|19|18|O -2.8625 0.3159 -0.2857|O -1.6484 -1.6793 -0.1375|O 2.963 -0.4542 0.6988|O 1.9718 -0.0123 -1.3747|N -1.7635 -0.3371 0.3966,0-1,1-1|N 1.9133 0.2999 0.0406,2-1,3-1|C -0.5693 0.3529 -0.0988,4-1|C 0.6743 -0.3205 0.5008,5-1,6-1|C -0.6786 1.8348 0.2599,6-1|H -0.533 0.275 -1.1948,6-1|H 0.6981 -1.3935 0.2676,7-1|H 0.6282 -0.2384 1.5954,7-1|H -1.5302 2.3227 -0.2262,8-1|H -0.7789 1.9775 1.3421,8-1|H 0.2131 2.3831 -0.0626,8-1|H -3.4395 0.4957 0.4758,0-1|H -1.8075 -2.189 0.675,1-1|H 3.4783 0.2813 1.0708,2-1|H 2.1396 0.8779 -1.7274,3-1',
  '[2-(dihydroxyamino)ethylamino]methanediol|C3H10N2O4|23110876|3d|19|18|O 3.5212 0.7074 -0.4466|O 2.653 -1.0075 0.863|O -3.5402 0.6547 0.441|O -2.5433 -0.8955 -1.0013|N 1.1761 0.6145 -0.1072|N -2.4259 -0.2634 0.2992,2-1,3-1|C 0.0065 -0.247 0.0265,4-1|C -1.2542 0.598 0.1834,5-1,6-1|C 2.4069 -0.1612 -0.2579,0-1,1-1,4-1|H -0.0677 -0.8918 -0.8575,6-1|H 0.1094 -0.8956 0.9051,6-1|H -1.1648 1.2084 1.0914,7-1|H -1.3594 1.2898 -0.6637,7-1|H 1.0642 1.2208 -0.9192,4-1|H 2.3231 -0.7891 -1.1538,8-1|H 4.1675 0.2305 -0.9943,0-1|H 3.1411 -1.7818 0.5355,1-1|H -3.9665 0.268 1.2245,2-1|H -2.6273 -1.8225 -0.721,3-1',
  '[2-(hydroxyamino)-2-keto-ethyl]urea|C3H7N3O3|22575065|3d|16|15|O 1.2363 1.2119 -0.7386|O 3.2969 -0.5231 -0.5479|O -1.8076 -1.443 -0.2476|N -1.1292 0.6267 0.5728|N 2.2024 -0.5969 0.3242,1-1|N -3.13 0.4079 -0.5565|C 0.1142 0.2152 1.1542,3-1|C 1.2176 0.3404 0.1274,0-2,4-1,6-1|C -2.0006 -0.239 -0.0879,2-2,3-1,5-1|H 0.0264 -0.8147 1.5142,6-1|H 0.3386 0.8753 1.9971,6-1|H -1.3815 1.6088 0.6271,3-1|H 2.1704 -1.3871 0.9581,4-1|H -3.2717 1.4023 -0.4147,5-1|H -3.8538 -0.0957 -1.0582,5-1|H 3.9145 -0.0043 -0.0051,1-1',
  '[2-(methylolamino)ethylamino]methanol|C4H12N2O2|112419|3d|20|19|O -4.2097 0.2731 -0.0085|O 4.2085 -0.2796 -0.0084|N -1.8233 0.3439 0.0046|N 1.8214 -0.3416 0.0047|C -0.6134 -0.446 0.0073,2-1|C 0.6149 0.4523 0.0073,3-1,4-1|C -3.0161 -0.5022 -0.0034,0-1,2-1|C 3.0176 0.5001 -0.0036,1-1,3-1|H -0.5907 -1.0974 0.8905,4-1|H -0.587 -1.092 -0.8796,4-1|H 0.5892 1.0979 -0.8799,5-1|H 0.5928 1.1036 0.8906,5-1|H -1.8486 0.9471 0.826,2-1|H 1.8449 -0.9449 0.826,3-1|H -3.0295 -1.1322 -0.8992,6-1|H -3.0398 -1.1439 0.884,6-1|H 3.0333 1.1298 -0.8994,7-1|H 3.0436 1.1418 0.8838,7-1|H -4.9552 -0.3511 -0.0154,0-1|H 4.9563 0.342 -0.0154,1-1',
  '[2-[amino(methyl)amino]-1-methyl-ethyl]amine|C4H13N3|10034597|3d|20|19|N -1.2228 0.163 -0.2148|N 2.3341 -0.8608 0.3778|N -1.4364 0.8154 1.0468,0-1|C 1.2194 0.0816 0.248,1-1|C -0.0566 -0.7058 -0.0856,0-1,3-1|C 1.5785 1.1176 -0.8171,3-1|C -2.4164 -0.6109 -0.5552,0-1|H 1.1187 0.5888 1.2142,3-1|H -0.2239 -1.4763 0.6816,4-1|H 0.0952 -1.2385 -1.0349,4-1|H 1.6934 0.6559 -1.8043,5-1|H 0.8073 1.8908 -0.8948,5-1|H 2.5188 1.6245 -0.5714,5-1|H 3.1938 -0.3515 0.5797,1-1|H 2.4906 -1.3366 -0.5103,1-1|H -2.2851 -1.1065 -1.5237,6-1|H -3.288 0.0465 -0.6566,6-1|H -2.6508 -1.3786 0.1923,6-1|H -2.2073 1.4764 0.9614,2-1|H -1.7132 0.1367 1.7556,2-1',
  '[2-amino-1-(1,2-diaminoethoxy)ethyl]amine|C4H14N4O|21326839|3d|23|22|O 0.0016 0.0043 -0.3289|N 0.9665 -1.9139 0.7129|N -1.0168 1.9375 0.6922|N 2.5951 1.167 -0.6246|N -2.5434 -1.1944 -0.6265|C 1.0989 -0.48 0.4544,0-1,1-1|C -1.1031 0.4992 0.4389,0-1,2-1|C 2.3839 -0.255 -0.3534,3-1,5-1|C -2.3829 0.2352 -0.3651,4-1,6-1|H 1.1684 0.0632 1.4051,5-1|H -1.1684 -0.0328 1.3969,6-1|H 2.3254 -0.7761 -1.3168,7-1|H 3.2522 -0.6431 0.1906,7-1|H -3.2639 0.6026 0.1736,8-1|H -2.3363 0.7484 -1.3328,8-1|H 0.0912 -2.086 1.2052,1-1|H 0.8955 -2.4128 -0.173,1-1|H -0.189 2.1299 1.2544,2-1|H -1.8166 2.237 1.2485,2-1|H 1.8015 1.5352 -1.1474,3-1|H 3.4113 1.2783 -1.2247,3-1|H -3.4252 -1.3511 -1.1129,4-1|H -2.6104 -1.6978 0.2573,4-1',
  '[2-amino-1-(N\',N\'-dimethylhydrazino)ethyl]amine|C4H14N4|22254534|3d|22|21|N 0.5312 0.4553 -0.5988|N 1.4872 -0.3319 0.153,0-1|N -1.6075 1.5541 -0.3851|N -2.7686 -0.9724 0.4681|C -0.7669 0.4514 0.0902,0-1,2-1|C -1.4645 -0.8933 -0.1872,3-1,4-1|C 2.0494 0.4804 1.2344,1-1|C 2.5397 -0.7437 -0.7747,1-1|H -0.663 0.5905 1.1717,4-1|H -1.6016 -1.0436 -1.2656,5-1|H -0.8552 -1.7265 0.1812,5-1|H 0.8663 1.4145 -0.6857,0-1|H -1.1175 2.4351 -0.2359,2-1|H -1.7381 1.4678 -1.3922,2-1|H 1.2967 0.7615 1.9776,6-1|H 2.5275 1.397 0.8674,6-1|H 2.8066 -0.0958 1.7794,6-1|H 2.1242 -1.3605 -1.5804,7-1|H 3.2825 -1.3627 -0.259,7-1|H 3.0599 0.1088 -1.2284,7-1|H -3.2244 -1.8462 0.2085,3-1|H -3.3678 -0.223 0.1242,3-1',
  '[2-amino-1-(aminomethyl)-1-methyl-ethyl]amine|C4H13N3|21885341|3d|20|19|N 1.8846 -0.3572 -0.5601|N -1.1268 1.8164 0.0261|N -1.721 -1.2948 0.0334|C 0.5394 -0.101 -0.0017,0-1|C 0.12 1.2959 -0.5269,1-1,3-1|C -0.364 -1.2584 -0.5032,2-1,3-1|C 0.6678 -0.101 1.5324,3-1|H 0.0374 1.2791 -1.6211,4-1|H 0.9042 2.0258 -0.2862,4-1|H -0.4255 -1.237 -1.5989,5-1|H 0.1038 -2.2165 -0.2407,5-1|H 1.0435 -1.0634 1.8997,6-1|H 1.3598 0.6774 1.8755,6-1|H -0.2959 0.0794 2.0206,6-1|H 2.2387 -1.2487 -0.2144,0-1|H 2.5384 0.3516 -0.2284,0-1|H -1.9164 1.3006 -0.3542,1-1|H -1.2546 2.7786 -0.2866,1-1|H -2.1737 -2.1594 -0.2622,2-1|H -2.2747 -0.5461 -0.3759,2-1',
  '[2-amino-1-(aminomethyl)ethyl]-methyl-amine|C4H13N3|22619064|3d|20|19|N -1.541 0.5746 0.3529|N 2.1333 1.0321 -0.2577|N 1.347 -1.7842 -0.1216|C -0.2221 0.1931 -0.1747,0-1|C 0.7804 1.2914 0.2234,1-1,3-1|C 0.0979 -1.2141 0.3662,2-1,3-1|C -2.5955 -0.0929 -0.3885,0-1|H -0.2507 0.1617 -1.2732,3-1|H 0.4538 2.2593 -0.1764,4-1|H 0.817 1.3884 1.3152,4-1|H 0.1363 -1.1879 1.4627,5-1|H -0.6855 -1.9281 0.0963,5-1|H -1.6688 1.5815 0.2501,0-1|H -2.6193 -1.1727 -0.2217,6-1|H -2.5337 0.1059 -1.4639,6-1|H -3.5633 0.2901 -0.0467,6-1|H 2.7334 1.8216 -0.0231,1-1|H 2.1278 0.9679 -1.2748,1-1|H 1.5021 -2.6897 0.32,2-1|H 2.1278 -1.1932 0.16,2-1',
  '[2-amino-1-(aminomethyl)ethyl]amine|C3H11N3|432418|3d|17|16|N -2.068 0.1188 -0.0055|N 1.3054 -1.5238 0.0617|N 1.4654 1.399 0.0717|C -0.6387 0.0277 0.3297,0-1|C -0.1098 -1.3089 -0.2212,1-1,3-1|C 0.0456 1.2871 -0.2364,2-1,3-1|H -0.5455 0.027 1.4229,3-1|H -0.6816 -2.1395 0.2103,4-1|H -0.251 -1.3505 -1.308,4-1|H -0.0734 1.3179 -1.3269,5-1|H -0.4492 2.1818 0.1613,5-1|H -2.1847 0.1492 -1.018,0-1|H -2.4496 0.9946 0.35,0-1|H 1.579 -2.45 -0.2636,1-1|H 1.457 -1.517 1.0695,1-1|H 1.8433 2.2359 -0.3706,2-1|H 1.9683 0.6112 -0.3339,2-1',
  '[2-amino-1-(aminomethyl)propyl]amine|C4H13N3|22146059|3d|20|19|N 0.1694 2.072 0.2683|N -0.9967 -1.49 0.6907|N 1.7914 -1.2702 -0.2099|C 0.3071 0.6232 0.4821,0-1|C -1.0687 -0.0773 0.307,1-1,3-1|C 1.4468 0.1292 -0.4322,2-1,3-1|C -1.6495 0.013 -1.106,4-1|H 0.6249 0.4875 1.5254,3-1|H -1.7822 0.4033 0.9896,4-1|H 1.1883 0.2732 -1.4877,5-1|H 2.35 0.7232 -0.2457,5-1|H -1.0272 -0.513 -1.8378,6-1|H -2.6504 -0.4323 -1.1435,6-1|H -1.7464 1.0545 -1.4292,6-1|H 1.048 2.5378 0.4922,0-1|H -0.5259 2.4471 0.9123,0-1|H -1.9274 -1.9041 0.6577,1-1|H -0.6812 -1.5667 1.6567,1-1|H 2.5279 -1.5442 -0.8591,2-1|H 0.9888 -1.8597 -0.4257,2-1',
  '[2-amino-1-(methylamino)vinyl]-methyl-amine|C4H11N3|19864728|3d|18|17|N 1.3529 -0.1816 0.2254|N -0.5838 1.2474 -0.053|N -2.1982 -1.1582 -0.0666|C -0.0248 -0.0231 0.0798,0-1,1-1|C -0.845 -1.1006 0.0646,2-1,3-2|C 2.1772 -1.2896 -0.1923,0-1|C 0.1217 2.5057 -0.0579,1-1|H 1.8505 0.6866 0.3994,0-1|H -1.5927 1.2891 -0.1547,1-1|H -0.4408 -2.1023 0.1711,4-1|H 3.2341 -1.0316 -0.0739,5-1|H 2.0019 -1.5312 -1.2451,5-1|H 1.9778 -2.1759 0.4175,5-1|H 0.8522 2.5404 -0.8721,6-1|H 0.6361 2.6677 0.8944,6-1|H -0.5863 3.3272 -0.2036,6-1|H -2.6609 -2.0586 -0.0545,2-1|H -2.7429 -0.3132 -0.1748,2-1',
  '[2-amino-2-(methyleneamino)propyl]amine|C4H11N3|22272280|3d|18|17|N 0.9252 1.2705 0.9649|N 0.904 -0.5691 -0.6899|N -1.9564 -0.9314 -0.0579|C 0.1279 0.4671 0.0224,0-1,1-1|C -1.0465 -0.1751 0.801,2-1,3-1|C -0.4006 1.4275 -1.0601,3-1|C 1.4463 -1.4895 0.0196,1-2|H -0.6845 -0.8376 1.5956,4-1|H -1.6339 0.6083 1.2964,4-1|H 0.4253 1.9273 -1.5816,5-1|H -1.0468 2.2028 -0.6323,5-1|H -0.9759 0.8952 -1.8263,5-1|H 0.3474 2.007 1.3686,0-1|H 1.6739 1.7419 0.4588,0-1|H -2.6723 -1.3749 0.5161,2-1|H -1.4456 -1.686 -0.514,2-1|H 2.0245 -2.2855 -0.4751,6-1|H 1.3896 -1.5408 1.1191,6-1',
  '[2-amino-2-chloro-1-(chloromethyl)ethyl]amine|C3H8Cl2N2|18407920|3d|15|14|Cl -2.3942 0.5655 -0.4034|Cl 2.3544 -0.5327 -0.8749|N 0.3793 1.7802 0.036|N -1.2112 -1.6311 0.2813|C 0.1773 0.4235 0.5641,2-1|C -0.8532 -0.3413 -0.2945,0-1,3-1,4-1|C 1.5476 -0.2641 0.6912,1-1,4-1|H -0.2257 0.5319 1.5804,4-1|H -0.5015 -0.4765 -1.3219,5-1|H 2.2276 0.3352 1.3068,6-1|H 1.45 -1.2398 1.177,6-1|H 0.9862 2.3059 0.6637,2-1|H -0.5125 2.2734 0.0171,2-1|H -0.4002 -2.2478 0.2789,3-1|H -1.9097 -2.079 -0.3101,3-1',
  '[2-aminoethyl(methyl)amino]methanol|C4H12N2O|18004329|3d|19|18|O 2.8755 -0.3807 -0.3179|N 0.5276 0.1293 -0.1657|N -3.1643 -0.332 0.0695|C -0.7396 -0.3347 0.4017,1-1|C -1.8941 0.1288 -0.4772,2-1,3-1|C 1.6285 -0.7338 0.2776,0-1,1-1|C 0.7665 1.5232 0.2121,1-1|H -0.8658 -0.0051 1.4416,3-1|H -0.7634 -1.4332 0.4196,3-1|H -1.7798 -0.2608 -1.4956,4-1|H -1.9367 1.2198 -0.5449,4-1|H 1.4302 -1.771 -0.0149,5-1|H 1.7482 -0.7005 1.3672,5-1|H 1.6941 1.8924 -0.2397,6-1|H 0.8459 1.6504 1.2981,6-1|H -0.0239 2.1855 -0.1541,6-1|H -3.1744 -1.3505 0.1057,2-1|H -3.9208 -0.0614 -0.5577,2-1|H 3.5403 -1.003 0.0234,0-1',
  '[2-aminoethyl(methylol)amino]methanol|C4H12N2O2|22024129|3d|20|19|O -2.7117 0.9472 -0.2154|O -0.9306 -1.9434 0.5048|N -0.3922 0.3035 -0.2778|N 3.3088 0.258 0.2029|C 0.8765 0.3908 0.443,2-1|C 2.0419 0.1532 -0.5128,3-1,4-1|C -1.4607 0.9742 0.4693,0-1,2-1|C -0.732 -1.0836 -0.614,1-1,2-1|H 0.9109 -0.303 1.2929,4-1|H 0.9942 1.4001 0.8611,4-1|H 2.0261 0.887 -1.327,5-1|H 2.0042 -0.8429 -0.9617,5-1|H -1.206 2.0299 0.615,6-1|H -1.6054 0.517 1.4553,6-1|H 0.0316 -1.5347 -1.2547,7-1|H -1.6508 -1.103 -1.2118,7-1|H 3.4019 1.1911 0.6021,3-1|H 4.0791 0.1516 -0.456,3-1|H -3.3527 1.418 0.3441,0-1|H -1.1592 -2.8207 0.1535,1-1',
  '[2-bromo-1-(bromomethyl)ethyl]amine|C3H7Br2N|3362872|3d|13|12|Br -2.4747 -1.0403 -0.1655|Br 2.5241 -0.9553 -0.1914|N 0.7055 1.6886 -0.0040|C -9.0E-4 0.4298 -0.2758,2-1|C -1.4545 0.5885 0.1716,0-1,3-1|C 0.7003 -0.7113 0.4651,1-1,3-1|H 0.0308 0.2404 -1.3561,3-1|H -1.54 0.7829 1.2455,4-1|H -1.9661 1.3847 -0.3781,4-1|H 0.2307 -1.6841 0.3062,5-1|H 0.7804 -0.526 1.541,5-1|H 0.2771 2.443 -0.5391,2-1|H 1.6685 1.615 -0.3302,2-1',
  '[2-chloro-1-(chloromethyl)ethyl]amine|C3H7Cl2N|414430|3d|13|12|Cl 2.33 -0.7033 -0.1081|Cl -1.6071 -1.4226 0.571|N -0.9412 1.6593 0.1784|C -0.0439 0.6565 -0.4055,2-1|C 1.1084 0.4001 0.5731,0-1,3-1|C -0.8463 -0.59 -0.8088,1-1,3-1|H 0.3743 1.0937 -1.3208,3-1|H 0.7641 -0.0317 1.518,4-1|H 1.6284 1.3354 0.8073,4-1|H -1.6497 -0.322 -1.5038,5-1|H -0.2119 -1.3207 -1.319,5-1|H -1.3716 1.2817 1.0221,2-1|H -1.7077 1.8491 -0.4664,2-1',
  '[3-amino-1-(aminomethyl)propyl]amine|C4H13N3|21681640|3d|20|19|N 0.7895 -1.9173 -0.2199|N 1.7327 1.6905 0.0965|N -2.8409 0.5145 -0.0605|C 0.8217 -0.5966 0.4159,0-1|C -0.613 -0.1272 0.7377,3-1|C 1.6232 0.3565 -0.4854,1-1,3-1|C -1.5132 0.0795 -0.4843,2-1,4-1|H 1.3553 -0.7031 1.3696,3-1|H -1.0792 -0.8636 1.4074,4-1|H -0.5628 0.8068 1.3128,4-1|H 2.6357 -0.0385 -0.6348,5-1|H 1.1658 0.4378 -1.4778,5-1|H -1.6079 -0.8476 -1.0588,6-1|H -1.0959 0.8445 -1.1456,6-1|H 0.3207 -2.5819 0.3943,0-1|H 1.7403 -2.2624 -0.3444,0-1|H 2.33 2.2686 -0.493,1-1|H 2.1948 1.6318 1.0029,1-1|H -3.2633 -0.1999 0.531,2-1|H -3.4439 0.6018 -0.8775,2-1',
  '[3-amino-2-(aminomethyl)propyl]amine|C4H13N3|10313091|3d|20|19|N 2.5719 0.3863 -0.0893|N -1.6337 1.7523 0.0674|N -1.2459 -1.7397 -0.6136|C 0.1401 0.0432 0.4646|C 1.4694 -0.5684 -0.0417,0-1,3-1|C -0.3796 1.1929 -0.4285,1-1,3-1|C -0.9223 -1.0665 0.6411,2-1,3-1|H 0.3285 0.4594 1.465,3-1|H 1.3423 -0.9719 -1.0517,4-1|H 1.7608 -1.4014 0.6086,4-1|H -0.5166 0.852 -1.4609,5-1|H 0.363 1.9979 -0.4541,5-1|H -0.5454 -1.8153 1.3484,6-1|H -1.839 -0.6684 1.0873,6-1|H 3.4275 -0.0971 -0.3593,0-1|H 2.7372 0.7633 0.843,0-1|H -2.3877 1.0793 -0.0618,1-1|H -1.8868 2.5597 -0.5013,1-1|H -1.9631 -2.4432 -0.4405,2-1|H -0.4333 -2.2503 -0.9549,2-1',
  '[[(E)-2-cyanovinyl]amino]urea|C4H6N4O|18958723|3d|15|14|O -2.5649 -1.2411 -0.4443|N -1.4477 0.5995 0.4281|N -0.3308 -0.1373 0.7355,1-1|N -3.5683 0.8233 -0.416|N 4.2459 0.316 -0.6548|C -2.5208 -0.044 -0.1634,0-2,1-1,3-1|C 0.8846 0.1665 0.2192,2-1|C 2.0463 -0.454 0.4535,6-2|C 3.2557 -0.0289 -0.1579,4-3,7-1|H -1.4334 1.5812 0.6807,1-1|H -0.4318 -0.9003 1.3943,2-1|H 0.8534 1.0182 -0.4562,6-1|H 2.087 -1.3053 1.1254,7-1|H -3.5114 1.8076 -0.1773,3-1|H -4.427 0.4997 -0.8486,3-1',
  '[amino(chloro)methyl]amine|CH5ClN2|18962192|3d|9|8|Cl -1.5803 -0.0010 0.1058|N 0.7307 1.1956 0.1462|N 0.7326 -1.1946 0.1462|C 0.1171 1.0E-4 -0.3981,0-1,1-1,2-1|H 0.1577 1.0E-4 -1.4915,3-1|H 0.2741 2.0181 -0.2453,1-1|H 1.7048 1.2404 -0.1493,1-1|H 1.7066 -1.2379 -0.1494,2-1|H 0.2773 -2.0179 -0.2453,2-1',
  '[amino(diaminomethoxy)methyl]amine|C2H10N4O|21217289|3d|17|16|O 0 0 0.5424|N 1.7824 -1.2021 -0.5059|N 2.1837 0.9223 0.4695|N -2.1839 -0.9221 0.4695|N -1.7822 1.202 -0.5061|C 1.1971 0.1074 -0.2347,0-1,1-1,2-1|C -1.1971 -0.1075 -0.2347,0-1,3-1,4-1|H 0.9845 0.6089 -1.1861,5-1|H -0.9845 -0.6091 -1.186,6-1|H 2.6154 -1.0836 -1.0808,1-1|H 1.13 -1.7563 -1.0584,1-1|H 1.7716 1.8287 0.6868,2-1|H 2.3932 0.4846 1.3655,2-1|H -1.7721 -1.8285 0.687,3-1|H -2.3935 -0.4842 1.3654,3-1|H -2.6151 1.0835 -1.081,4-1|H -1.1297 1.7561 -1.0585,4-1',
  '[amino(dichloro)methyl]amine|CH4Cl2N2|5311048|3d|9|8|Cl 1.4599 -0.9175 9.0E-4|Cl -1.4603 -0.917 -0.0023|N -0.0017 0.8813 1.1987|N 0.0021 0.8833 -1.1974|C 0 0.07 0,0-1,1-1,2-1,3-1|H -0.8518 1.4424 1.2225,2-1|H -0.0396 0.2728 2.015,2-1|H 0.8525 1.444 -1.22,3-1|H 0.0398 0.2763 -2.0147,3-1',
  '[amino(dinitro)methyl]amine|CH4N4O4|20454220|3d|13|12|O 2.2774 0.2044 0.4135|O -2.314 0.1704 -0.2907|O 1.2056 -1.3944 -0.6367|O -1.1336 -1.4319 0.6293|N 1.2567 -0.2748 -0.1043,0-1,2-2|N -1.2471 -0.3007 0.1325,1-1,3-2|N 0.0458 1.3093 1.1837|N -0.0834 1.1879 -1.3024|C -0.0075 0.5297 -0.0249,4-1,5-1,6-1,7-1|H -0.7741 1.9097 1.26,6-1|H 0.0522 0.7133 2.0108,6-1|H 0.7106 1.8176 -1.4184,7-1|H -0.909 1.7855 -1.3366,7-1',
  '[amino(hydrazino)methyl]amine|CH8N4|6713852|3d|13|12|N 0.7238 0.6654 -0.2743|N -1.6447 0.7349 -0.0225|N -0.5636 -1.3752 -0.1468|N 1.918 -0.025 0.1153,0-1|C -0.4335 -1.0E-4 0.3283,0-1,1-1,2-1|H -0.3405 -0.0082 1.4207,4-1|H 0.7713 1.6222 0.0744,0-1|H -1.7278 0.7713 -1.0374,1-1|H -1.5519 1.7009 0.2888,1-1|H -1.4131 -1.7824 0.2418,2-1|H -0.691 -1.3653 -1.1578,2-1|H 1.924 -0.949 -0.3158,3-1|H 2.7214 0.4679 -0.2728,3-1',
  '[amino(methylamino)methyl]-methyl-amine|C3H11N3|18718358|3d|17|16|N 0.898 -0.56 0.4901|N -1.3653 0.2396 0.3032|N 0.4373 1.7311 -0.0805|C -0.0015 0.3431 -0.2327,0-1,1-1,2-1|C 2.1253 -0.8529 -0.2362,0-1|C -2.0938 -0.9009 -0.2439,1-1|H -0.0145 0.1091 -1.3048,3-1|H 1.115 -0.1597 1.4015,0-1|H -1.8744 1.0878 0.0544,1-1|H -0.1914 2.3402 -0.6024,2-1|H 1.3563 1.8455 -0.5047,2-1|H 1.9108 -1.3159 -1.2047,4-1|H 2.725 -1.5645 0.3398,4-1|H 2.7336 0.0428 -0.394,4-1|H -1.6002 -1.8465 0.0015,5-1|H -2.2018 -0.8238 -1.3307,5-1|H -3.0973 -0.932 0.1918,5-1',
  '[amino(methylazo)methyl]amine|C2H8N4|22311624|3d|14|13|N 1.4978 -1.2685 0.1691|N 1.8891 1.0697 0.0414|N -0.3882 0.2749 0.2951|N -1.3157 -0.1787 -0.407,2-2|C 0.9405 0.0056 -0.2836,0-1,1-1,2-1|C -2.6235 0.097 0.1851,3-1|H 0.867 -0.0291 -1.3783,4-1|H 2.3899 -1.4276 -0.297,0-1|H 0.8816 -2.025 -0.1247,0-1|H 1.5028 1.9628 -0.2618,1-1|H 1.9811 1.1302 1.0544,1-1|H -2.7932 1.1748 0.2789,5-1|H -2.7145 -0.3694 1.1717,5-1|H -3.4057 -0.3152 -0.459,5-1',
  '[aminomethyl(methyl)iminio]azanide|C2H7N3|18980875|3d|12|11|N 0.4942 0.0707 -0.087|N -1.9164 -0.1286 0.4207|N 0.9848 1.2066 0.1512,0-2|C -0.8886 -0.0241 -0.6066,0-1,1-1|C 1.3259 -1.1246 0.1216,0-1|H -0.9298 -0.8972 -1.2672,3-1|H -1.074 0.862 -1.2247,3-1|H 1.9012 -1.3036 -0.7903,4-1|H 0.6742 -1.9767 0.3317,4-1|H 1.9946 -0.9567 0.9711,4-1|H -1.7913 -0.9955 0.9426,1-1|H -2.8309 -0.1977 -0.0241,1-1',
  '[bis(chloromethyl)amino]urea|C3H7Cl2N3O|21153845|3d|16|15|Cl -0.2693 -2.7163 0.413|Cl -1.52 2.3895 0.4057|O 1.5635 0.4202 1.248|N -0.8806 -0.1604 0.0232|N 0.3209 0.0072 -0.6763,3-1|N 2.574 0.4273 -0.8137|C -1.4149 -1.5046 -0.215,0-1,3-1|C -1.8569 0.8428 -0.4118,1-1,3-1|C 1.4833 0.2942 0.0269,2-2,4-1,5-1|H -2.353 -1.6569 0.3278,6-1|H -1.5813 -1.7102 -1.2785,6-1|H -1.8594 1.0034 -1.4961,7-1|H -2.8713 0.5696 -0.1033,7-1|H 0.3164 -0.0898 -1.6869,4-1|H 2.4868 0.3195 -1.8186,5-1|H 3.4968 0.6376 -0.4485,5-1',
  '[bis(methylolamino)methylamino]methanol|C4H13N3O3|9793853|3d|23|22|O 3.1562 1.8594 0.222|O -3.2189 1.75 0.2141|O 0.0573 -3.6495 0.2159|N 0.9189 1.0533 0.1642|N -1.3565 0.2756 0.1678|N 0.4467 -1.3024 0.1675|C 0.0020 0.0101 -0.3241,3-1,4-1,5-1|C 2.2949 0.8429 -0.2813,0-1,3-1|C -1.8934 1.5575 -0.2704,1-1,4-1|C -0.4071 -2.3968 -0.2757,2-1,5-1|H 0.0018 0.0057 -1.4215,6-1|H 0.6226 1.9617 -0.1868,3-1|H -1.3465 0.2516 1.1868,4-1|H 0.4597 -1.2809 1.1865,5-1|H 2.6952 -0.1096 0.0785,7-1|H 2.3532 0.8646 -1.3748,7-1|H -1.9302 1.6029 -1.3637,8-1|H -1.3118 2.4033 0.1052,8-1|H -1.4399 -2.2865 0.0693,9-1|H -0.4129 -2.4611 -1.3684,9-1|H 4.0483 1.671 -0.1163,0-1|H -3.5254 2.6083 -0.1253,1-1|H 0.166 -3.5504 1.1768,2-1',
  '[chloro(ethyl)amino]methanone|C3H5ClNO|21145282|2d|11|10|Cl 3.732 -0.75|O 2.0 0.25|N 3.732 0.25,0-1|C 4.5981 0.75,2-1|C 5.4641 0.25,3-1|C 2.866 0.75,1-2,2-1|H 4.9966 1.225,3-1|H 4.1996 1.225,3-1|H 5.1541 -0.2869,4-1|H 6.001 -0.06,4-1|H 5.7741 0.7869,4-1',
  '[cyano(ethyl)amino]carbamic acid|C4H7N3O2|20367169|3d|16|15|O -2.7357 0.2795 -0.6994|O -1.6386 0.3454 1.2837|N 0.8046 -0.0995 -0.0797|N -0.5051 -3.0E-4 -0.7156,2-1|N 1.9965 2.0991 0.0907|C 1.493 -1.3893 -0.3139,2-1|C 0.7557 -2.5351 0.3582,5-1|C -1.614 0.2182 0.0655,0-1,1-2,3-1|C 1.4436 1.082 0.0105,2-1,4-3|H 1.5798 -1.5714 -1.3912,5-1|H 2.5097 -1.3355 0.0933,5-1|H 0.6382 -2.3494 1.431,6-1|H -0.2422 -2.6754 -0.0693,6-1|H 1.3106 -3.4697 0.2304,6-1|H -0.5436 -0.0985 -1.7245,3-1|H -3.5389 0.4347 -0.158,0-1',
  '[cyano(methyl)amino]carbamic acid|C3H5N3O2|20367158|3d|13|12|O -2.564 0.7263 0.6436|O -1.7418 -0.2571 -1.2266|N 0.7947 -0.4534 0.0199|N -0.3985 0.1227 0.6316,2-1|N 2.6868 1.1773 -0.1904|C 0.9821 -1.8946 0.3028,2-1|C -1.5694 0.1558 -0.0862,0-1,1-2,3-1|C 1.8102 0.423 -0.0947,2-1,4-3|H -0.3175 0.4689 1.5816,3-1|H 1.2474 -2.0418 1.3542,5-1|H 1.7811 -2.3 -0.3257,5-1|H 0.0629 -2.4469 0.0852,5-1|H -3.4091 0.7591 0.1465,0-1',
  '[diamino(chloro)methyl]amine|CH6ClN3|20255430|3d|11|10|Cl 1.6804 -0.0025 -0.0015|N -0.5279 0.8717 1.0714|N -0.5334 -1.3628 0.2182|N -0.5314 0.4942 -1.2882|C -0.0878 -6.0E-4 2.0E-4,0-1,1-1,2-1,3-1|H -0.1985 1.8182 0.8883,1-1|H -1.5456 0.919 1.0692,1-1|H -1.5512 -1.3804 0.2598,2-1|H -0.2057 -1.6799 1.1292,2-1|H -0.206 -0.1371 -2.0188,3-1|H -1.5492 0.471 -1.3245,3-1',
  '[dichloro(methylamino)methyl]-methyl-amine|C3H8Cl2N2|426917|3d|15|14|Cl -0.944 1.4333 -1.1033|Cl 0.9213 1.4654 1.0885|N -0.918 -0.3767 0.8441|N 0.9234 -0.3747 -0.8357|C -8.0E-4 0.387 7.0E-4,0-1,1-1,2-1,3-1|C -1.8251 -1.2743 0.1385,2-1|C 1.8432 -1.26 -0.1328,3-1|H -0.3782 -0.9099 1.5243,2-1|H 1.4617 0.278 -1.4045,3-1|H -1.2862 -2.0077 -0.4694,5-1|H -2.5388 -0.737 -0.4921,5-1|H -2.4152 -1.8307 0.8743,5-1|H 2.4347 -1.8118 -0.8708,6-1|H 1.3138 -2.0048 0.4687,6-1|H 2.5479 -0.7174 0.5037,6-1',
  '[ethoxy(methoxy)methylene]amine|C4H9NO2|14436067|3d|16|15|O 0.684 0.4439 0.0047|O -1.5131 0.7641 0.0011|N -0.6894 -1.4541 -0.0021|C 1.8464 -0.3957 0.0046,0-1|C 3.0841 0.4759 -0.0064,3-1|C -0.5286 -0.1734 0.0012,0-1,1-1,2-2|C -2.8834 0.3393 -0.0030,1-1|H 1.8441 -1.0219 0.9036,3-1|H 1.8372 -1.0333 -0.8865,3-1|H 3.9919 -0.1338 -0.0064,4-1|H 3.0922 1.1225 -0.8901,4-1|H 3.0999 1.1337 0.8688,4-1|H -3.1026 -0.2412 0.8978,6-1|H -3.0983 -0.2373 -0.9073,6-1|H -3.5126 1.2335 -0.0026,6-1|H -1.6795 -1.7077 -0.0046,2-1',
  '[ethyl(hydroxy)amino]methanol|C3H9NO2|19798179|3d|15|14|O -8.0E-4 1.3316 -0.2507|O 2.4026 -0.0168 0.2579|N 0.0081 -0.0219 0.2791,0-1|C -1.184 -0.6425 -0.289,2-1|C 1.224 -0.6294 -0.2607,1-1,2-1|C -2.45 -0.0209 0.2633,3-1|H -1.1924 -0.5725 -1.3844,3-1|H -1.1924 -1.7094 -0.0344,3-1|H 1.2639 -1.6877 0.0194,4-1|H 1.2613 -0.5604 -1.3547,4-1|H -2.477 -0.0806 1.3568,5-1|H -2.5504 1.0306 -0.0247,5-1|H -3.3272 -0.5525 -0.1203,5-1|H -0.0033 1.8308 0.5837,0-1|H 3.1613 -0.4824 -0.1336,1-1',
  '[ethyl(methyl)amino]carbamic acid|C4H10N2O2|23318736|3d|18|17|O -2.4114 -0.0861 0.8499|O -1.5912 -0.1678 -1.261|N 0.9265 0.4808 -0.2129|N -0.2225 0.3342 0.5558,2-1|C 1.9214 -0.514 0.183,2-1|C 1.327 -1.894 0.0086,4-1|C 1.459 1.8333 -0.0604,2-1|C -1.4087 0.0137 -0.063,0-1,1-2,3-1|H 2.8062 -0.4284 -0.4589,4-1|H 2.2482 -0.3783 1.2219,4-1|H 0.5335 -2.1093 0.7319,5-1|H 0.9298 -2.0414 -1.002,5-1|H 2.1057 -2.6495 0.1626,5-1|H 0.7196 2.5749 -0.3842,6-1|H 2.3432 1.9726 -0.692,6-1|H 1.7357 2.0573 0.9768,6-1|H -0.1635 0.4656 1.5608,3-1|H -3.2673 -0.3148 0.4286,0-1',
  '[ethyl(methyl)amino]methanol|C4H11NO|20750796|3d|17|16|O 2.4156 -0.0461 -0.2634|N 0.0095 0.0224 -0.216|C -1.1755 -0.6901 0.2648,1-1|C 1.2289 -0.6474 0.2508,0-1,1-1|C -0.0283 1.4167 0.2282,1-1|C -2.4502 -0.0553 -0.2644,2-1|H -1.1434 -1.7256 -0.0963,2-1|H -1.2105 -0.7301 1.361,2-1|H 1.2329 -1.6892 -0.0886,3-1|H 1.2928 -0.6426 1.3457,3-1|H 0.8905 1.9424 -0.0567,4-1|H -0.139 1.5042 1.3153,4-1|H -0.8332 1.9773 -0.2574,4-1|H -2.6773 0.8972 0.2241,5-1|H -2.4038 0.1037 -1.3472,5-1|H -3.299 -0.7199 -0.0679,5-1|H 3.167 -0.5542 0.0869,0-1',
  '[ethyl(methyl)boranyl]boron|C3H8B2|22982650|2d|13|12|C 3.732 0.75|C 4.5981 0.25,0-1|C 2.0 0.75|B 2.866 0.25,0-1,2-1|B 2.866 -0.75,3-1|H 4.1306 1.225,0-1|H 3.3335 1.225,0-1|H 4.2881 -0.2869,1-1|H 5.135 -0.06,1-1|H 4.9081 0.7869,1-1|H 2.31 1.2869,2-1|H 1.4631 1.06,2-1|H 1.69 0.2131,2-1',
  '[ethyl(methyl)phosphino]methanol|C4H11OP|20810115|3d|17|16|P 0.0235 0.4206 0.6235|O -2.3655 -0.8866 -0.0019|C 1.5811 0.3196 -0.3411,0-1|C -0.9562 -0.9066 -0.2169,0-1,1-1|C -0.7321 1.9043 -0.1472,0-1|C 2.4492 -0.8514 0.0836,2-1|H 1.3719 0.2524 -1.4141,2-1|H 2.1471 1.2452 -0.1862,2-1|H -0.7975 -0.8475 -1.2986,3-1|H -0.585 -1.8789 0.1222,3-1|H -1.7563 2.0417 0.2118,4-1|H -0.7609 1.8234 -1.238,4-1|H -0.1613 2.8006 0.113,4-1|H 2.7098 -0.7953 1.1463,5-1|H 1.95 -1.8103 -0.0918,5-1|H 3.3826 -0.8535 -0.4891,5-1|H -2.7397 -1.6369 -0.4944,1-1',
  '[ethyl(methylol)amino]methanol|C4H11NO2|14205710|3d|18|17|O 1.2532 1.648 0.6046|O -2.4824 -0.3618 0.1141|N -0.135 -0.0127 -0.4505|C 0.3138 -1.0738 0.4493,2-1|C 0.9106 1.0011 -0.6195,0-1,2-1|C -1.4097 0.5675 -0.0135,1-1,2-1|C 1.5495 -1.7683 -0.0846,3-1|H 0.5009 -0.7021 1.4643,3-1|H -0.4703 -1.8363 0.5323,3-1|H 0.5538 1.773 -1.3121,4-1|H 1.8178 0.5952 -1.0773,4-1|H -1.7378 1.3228 -0.7363,5-1|H -1.3051 1.0678 0.9561,5-1|H 1.4333 -2.0526 -1.1361,6-1|H 2.4515 -1.1574 0.0192,6-1|H 1.728 -2.6883 0.4834,6-1|H 1.9292 2.3145 0.3942,0-1|H -2.5135 -0.866 -0.7165,1-1',
  '[ethyl(methylol)phosphino]methanol|C4H11O2P|12506142|3d|18|17|P 0.1808 -0.2162 -0.5449|O -2.4059 -1.2016 -0.1499|O -1.2422 2.1474 -0.0793|C 1.7103 -0.7655 0.3081,0-1|C -1.0551 -1.3066 0.2923,0-1,1-1|C -0.1304 1.3682 0.3549,0-1,2-1|C 2.9425 -0.0256 -0.1811,3-1|H 1.6131 -0.6422 1.3922,3-1|H 1.8503 -1.836 0.1201,3-1|H -1.048 -1.1349 1.3732,4-1|H -0.7557 -2.3481 0.1344,4-1|H -0.2514 1.1848 1.4274,5-1|H 0.7473 2.0111 0.2413,5-1|H 3.084 -0.1483 -1.2606,6-1|H 2.8881 1.0466 0.0326,6-1|H 3.8356 -0.4161 0.3181,6-1|H -2.3823 -1.2319 -1.1214,1-1|H -2.0095 1.5507 -0.0948,2-1',
  '[methoxy(methyl)amino]methanol|C3H9NO2|554060|3d|15|14|O -1.3451 0.3627 -0.2325|O 2.0729 -0.7835 0.078|N -0.0106 0.3721 0.3592,0-1|C 0.6938 -0.7402 -0.2785,1-1,2-1|C 0.5619 1.6514 -0.052,2-1|C -1.9729 -0.8625 0.1258,0-1|H 0.3042 -1.7115 0.0383,3-1|H 0.6369 -0.6924 -1.3726,3-1|H 1.582 1.7654 0.3296,4-1|H -0.0251 2.475 0.3694,4-1|H 0.581 1.7707 -1.1415,4-1|H -1.7728 -1.6368 -0.6213,5-1|H -3.0537 -0.6876 0.1191,5-1|H -1.7077 -1.1985 1.135,5-1|H 2.1121 -0.724 1.0477,1-1',
  '[methoxy(methyl)amino]urea|C3H9N3O2|21691468|3d|17|16|O 1.9294 -0.3575 -0.3697|O -1.6029 -0.3598 1.2449|N 0.8597 0.4362 0.223,0-1|N -0.2919 0.3453 -0.5428,2-1|N -2.5244 -0.0971 -0.8413|C 1.3686 1.805 0.2041,2-1|C -1.4738 -0.0618 0.0582,1-2,3-1,4-1|C 1.7353 -1.7102 0.0237,0-1|H 2.2745 1.8803 0.8154,5-1|H 0.6337 2.495 0.6335,5-1|H 1.6084 2.144 -0.8106,5-1|H -0.2358 0.5505 -1.535,3-1|H 2.6077 -2.2854 -0.2993,7-1|H 0.8499 -2.1353 -0.4595,7-1|H 1.6536 -1.7949 1.1126,7-1|H -2.3978 0.1529 -1.8163,4-1|H -3.4558 -0.3755 -0.5513,4-1',
  '[methoxymethyl(methyl)amino]methanol|C4H11NO2|21131219|3d|18|17|O 1.5723 0.1537 -0.4484|O -2.6672 0.6713 -0.1792|N -0.6065 -0.379 0.4879|C 0.8246 -0.1444 0.7344,0-1,2-1|C -1.2543 0.8183 -0.0542,1-1,2-1|C -0.8069 -1.5367 -0.3838,2-1|C 2.9382 0.4168 -0.1567,0-1|H 1.2562 -1.0318 1.215,3-1|H 0.9331 0.683 1.4474,3-1|H -1.0864 1.6667 0.6186,4-1|H -0.8552 1.0806 -1.0411,4-1|H -0.3252 -2.4252 0.0397,5-1|H -0.4063 -1.3755 -1.3911,5-1|H -1.8718 -1.7773 -0.4732,5-1|H 3.4558 0.6298 -1.0956,6-1|H 3.4052 -0.4558 0.31,6-1|H 3.0288 1.289 0.4979,6-1|H -3.0108 1.5097 -0.5325,1-1',
  '[methyl(methylaminomethyl)amino]methanol|C4H12N2O|20731171|3d|19|18|O 1.5044 -1.4552 -0.5906|N 0.6887 0.5846 0.4283|N -1.6173 -0.1884 0.4203|C -0.5882 0.5565 -0.311,1-1,2-1|C 1.2466 -0.762 0.6277,0-1,1-1|C 1.6612 1.409 -0.2976,1-1|C -2.8954 -0.1445 -0.277,2-1|H -0.4503 0.1222 -1.3095,3-1|H -0.9346 1.5895 -0.4432,3-1|H 2.1879 -0.6938 1.186,4-1|H 0.574 -1.3752 1.2374,4-1|H 2.609 1.4611 0.25,5-1|H 1.2968 2.4391 -0.3832,5-1|H 1.8643 1.0351 -1.3077,5-1|H -1.7264 0.2237 1.3465,2-1|H -2.8192 -0.597 -1.271,6-1|H -3.2641 0.8815 -0.3774,6-1|H -3.6385 -0.7153 0.2884,6-1|H 1.8756 -2.3216 -0.352,0-1',
  '[methyl(methylol)amino]methanol|C3H9NO2|14205709|3d|15|14|O 1.9427 0.5351 0.6358|O -2.2941 0.321 0.1476|N -0.0196 -0.2821 -0.4955|C 1.3532 0.2167 -0.6233,0-1,2-1|C -0.9318 0.728 0.0522,1-1,2-1|C -0.0504 -1.5188 0.2833,2-1|H 1.3704 1.116 -1.2494,3-1|H 1.9825 -0.5308 -1.1195,3-1|H -0.9176 1.6198 -0.5843,4-1|H -0.6215 1.0393 1.0562,4-1|H 0.6243 -2.2662 -0.1493,5-1|H -1.0514 -1.9636 0.2658,5-1|H 0.2346 -1.3614 1.3296,5-1|H 2.8429 0.8551 0.455,0-1|H -2.5377 -0.0402 -0.7216,1-1',
  '[methyl(methylol)phosphino]methanol|C3H9O2P|283633|3d|15|14|P 0.0195 0.6686 -0.6185|O 1.7286 -1.4713 -0.0546|O -1.8161 -1.367 -0.0571|C 1.4148 -0.1264 0.2974,0-1,1-1|C -1.415 -0.0472 0.3018,0-1,2-1|C 0.0681 2.3433 0.131,0-1|H 1.2288 -0.1032 1.3756,3-1|H 2.3207 0.4626 0.1188,3-1|H -1.225 -0.0381 1.38,4-1|H -2.284 0.5956 0.1278,4-1|H 0.0684 2.2969 1.2241,5-1|H -0.801 2.9274 -0.1855,5-1|H 0.9681 2.8773 -0.1881,5-1|H 1.7688 -1.5013 -1.0255,1-1|H -1.0169 -1.9193 -0.0199,2-1',
  '[methyl(nitroso)amino]methylurea|C3H8N4O2|188413|3d|17|16|O 2.4541 0.8626 0.961|O -3.0143 0.9654 -0.5888|N -1.466 -0.3755 -0.0924|N 0.8849 -0.09 -0.4625|N -2.5838 0.2086 0.2897,1-2,2-1|N 3.1262 -0.489 -0.7705|C -0.2953 0.4718 0.171,2-1,3-1|C -1.2779 -1.7115 0.4988,2-1|C 2.1722 0.1576 -0.0065,0-2,3-1,5-1|H -0.1076 0.6019 1.2451,6-1|H -0.4158 1.4696 -0.2702,6-1|H 0.7634 -0.6269 -1.3153,3-1|H -0.4253 -2.2343 0.0521,7-1|H -2.1536 -2.3439 0.305,7-1|H -1.1284 -1.6646 1.5846,7-1|H 2.8709 -1.068 -1.5634,5-1|H 4.1147 -0.4042 -0.5587,5-1',
  '[methyl(vinyl)amino]methanol|C4H9NO|21145281|3d|15|14|O -2.0787 -0.6616 -0.5166|N -0.0114 0.2703 0.1797|C -1.3831 -0.0461 0.5606,0-1,1-1|C 0.2536 1.6483 -0.2104,1-1|C 0.9692 -0.6798 0.1664,1-1|C 2.2505 -0.531 -0.1797,4-2|H -1.9366 0.8498 0.8628,2-1|H -1.3931 -0.7342 1.4141,2-1|H -0.6542 2.2615 -0.2038,3-1|H 0.6597 1.6932 -1.2271,3-1|H 0.9676 2.1126 0.4785,3-1|H 0.62 -1.6603 0.476,4-1|H -2.9772 -0.8579 -0.2008,0-1|H 2.9239 -1.3812 -0.1457,5-1|H 2.6637 0.4185 -0.4996,5-1',
  'acetaldehyde|C2H4O|177|3d|7|6|O 1.1443 0.2412 0|C -1.2574 0.1815 0|C 0.113 -0.4226 0,0-2,1-1|H -1.7938 -0.1493 0.8924,1-1|H -1.1865 1.2719 0.0016,1-1|H -1.7928 -0.1468 -0.8938,1-1|H 0.1478 -1.5252 -7.0E-4,2-1',
  'acetaldoxime|C2H5NO|7863|3d|9|8|O -1.7503 0.1805 1.0E-4|N -0.5287 -0.4975 -1.0E-4,0-1|C 1.8556 -0.0568 1.0E-4|C 0.4233 0.3738 -1.0E-4,1-2,2-1|H 2.347 0.3494 -0.8877,2-1|H 1.9381 -1.1463 0,2-1|H 2.3467 0.3492 0.8881,2-1|H 0.2276 1.4608 0,3-1|H -2.3832 -0.5574 1.0E-4,0-1',
  'acetamide|C2H5NO|178|3d|9|8|O 0.6073 -1.1657 0.0018|N 0.7522 1.1306 0.0015|C -1.4275 0.0969 0.0013|C 0.068 -0.0618 -0.0046,0-2,1-1,2-1|H -1.8768 -0.6906 -0.6101,2-1|H -1.7917 0.014 1.0288,2-1|H -1.7274 1.0655 -0.4084,2-1|H 1.7667 1.1492 0.0031,1-1|H 0.2815 2.0298 0.0081,1-1',
  'acetamidine|C2H6N2|67171|3d|10|9|N 0.9805 -0.9781 -1.0E-4|N 0.354 1.2988 -1.0E-4|C 0.0601 0.0357 2.0E-4,0-1,1-2|C -1.3947 -0.3564 -1.0E-4,2-1|H -1.8822 0.0578 0.8874,3-1|H -1.8793 0.0492 -0.893,3-1|H -1.5136 -1.4431 0.0051,3-1|H 1.9751 -0.7788 -1.0E-4,0-1|H 0.7072 -1.955 -1.0E-4,0-1|H -0.4995 1.8674 -1.0E-4,1-1',
  'acetamido(methyl)carbamic acid|C4H8N2O3|18704637|3d|17|16|O -1.1718 -1.6845 -0.2363|O 1.5662 0.0181 1.3848|O -2.714 -0.1571 0.3874|N -0.6031 0.5301 -0.2943|N 0.6601 0.1963 -0.749,3-1|C -0.798 1.9608 -0.1375,3-1|C 1.6724 -0.0395 0.1618,1-2,4-1|C -1.5815 -0.4042 -0.017,0-1,2-2,3-1|C 2.9697 -0.42 -0.4999,6-1|H 0.7754 0.1264 -1.7548,4-1|H -0.1093 2.3385 0.6242,5-1|H -1.8232 2.1801 0.1727,5-1|H -0.6013 2.4569 -1.0928,5-1|H 3.0732 0.0682 -1.4731,8-1|H 2.9986 -1.5045 -0.6352,8-1|H 3.8056 -0.109 0.1329,8-1|H -1.8792 -2.3333 -0.0334,0-1',
  'acetamidocarbamic acid|C3H6N2O3|18704594|3d|14|13|O -1.4636 -1.0968 0.8302|O 2.7546 -0.5785 -0.0882|O 1.5168 1.0752 0.8416|N -0.5977 0.3091 -0.8023|N 0.6313 -0.3076 -0.8038,3-1|C -1.5802 -0.1556 0.0478,0-2,3-1|C -2.8726 0.6077 -0.0726,5-1|C 1.6114 0.1465 0.0474,1-1,2-2,4-1|H -0.7225 1.08 -1.45,3-1|H 0.7629 -1.0813 -1.4456,4-1|H -3.5455 0.0669 -0.7433,6-1|H -3.3337 0.6953 0.9151,6-1|H -2.7065 1.6145 -0.4661,6-1|H 3.4606 -0.2629 0.5153,1-1',
  'acetamidocyanamide|C3H5N3O|23067541|3d|12|11|O 1.5995 1.2452 0.3413|N 0.2651 -0.4735 -0.4702|N -0.8776 0.3986 -0.6801,1-1|N -2.9377 -0.2938 0.5621|C 1.4281 0.067 0.0388,0-2,1-1|C 2.5042 -0.9685 0.2207,4-1|C -1.9816 0.025 -0.0127,2-1,3-3|H 0.1554 -1.4505 -0.7225,1-1|H 2.4929 -1.6902 -0.6013,5-1|H 2.3437 -1.4934 1.1662,5-1|H 3.4823 -0.4796 0.2385,5-1|H -0.9237 0.7865 -1.6311,2-1',
  'acetamidourea|C3H7N3O2|266149|3d|15|14|O 2.0018 -1.284 0.3187|O -2.0259 1.2652 0.3229|N 0.535 0.41 -0.2964|N -0.5569 -0.4201 -0.3056,2-1|N -2.7914 -0.8687 -0.041|C 1.7706 -0.1125 0.0277,0-2,2-1|C 2.8678 0.9154 -0.0441,5-1|C -1.801 0.0947 0.0179,1-2,3-1,4-1|H 0.3842 1.3779 -0.5622,2-1|H -0.4109 -1.3869 -0.5756,3-1|H 3.6714 0.6386 0.6439,6-1|H 2.4978 1.9054 0.2377,6-1|H 3.2586 0.9529 -1.0644,6-1|H -2.584 -1.8287 -0.2946,4-1|H -3.7579 -0.6432 0.1694,4-1',
  'acetic acid (1-amino-2-hydroxy-ethyl) ester|C4H9NO3|22067202|3d|17|16|O 0.2734 0.2673 0.473|O -2.2757 1.3704 -0.5333|O 1.7784 -0.5974 -1.0532|N -0.8411 -1.8656 0.3929|C -0.82 -0.4893 -0.0973,0-1,3-1|C -2.1134 0.223 0.295,1-1,4-1|C 1.5018 0.117 -0.0994,0-1,2-2|C 2.4967 0.9746 0.6222,6-1|H -0.725 -0.4862 -1.1905,4-1|H -2.0942 0.551 1.3397,5-1|H -2.987 -0.4167 0.1304,5-1|H 0.0108 -2.3403 0.0979,3-1|H -1.614 -2.3716 -0.0379,3-1|H 2.2053 2.0252 0.5455,7-1|H 3.4818 0.8519 0.163,7-1|H 2.5604 0.6677 1.6692,7-1|H -3.104 1.8021 -0.2627,1-1',
  'acetic acid (1-hydroxyethylamino) ester|C4H9NO3|19097041|3d|17|16|O -0.567 -0.3935 -0.4087|O 1.9522 -1.1477 0.7708|O -1.9416 1.1941 0.5791|N 0.5036 0.5472 -0.1111,0-1|C 1.7415 -0.2107 -0.2827,1-1,3-1|C 2.9233 0.7491 -0.2861,4-1|C -1.7579 0.1183 0.0246,0-1,2-2|C -2.8542 -0.8567 -0.2859,6-1|H 1.7228 -0.7615 -1.2309,4-1|H 3.8626 0.2004 -0.419,5-1|H 3.0053 1.2803 0.6693,5-1|H 2.8417 1.4866 -1.0913,5-1|H 0.41 1.1938 -0.8952,3-1|H 2.7762 -1.627 0.5784,1-1|H -2.9165 -1.0133 -1.3658,7-1|H -3.8087 -0.4523 0.063,7-1|H -2.6675 -1.8016 0.2307,7-1',
  'acetic acid (2-amino-1-hydroxy-ethyl) ester|C4H9NO3|20337943|3d|17|16|O 0.2378 -0.2988 -0.4128|O -0.8033 1.8246 -0.4629|O 1.8163 0.6787 0.9618|N -2.237 -1.4427 0.4388|C -0.8008 0.5322 0.1386,0-1,1-1|C -2.1473 -0.1205 -0.1699,3-1,4-1|C 1.4911 -0.1173 0.0914,0-1,2-2|C 2.4431 -1.0563 -0.5851,6-1|H -0.671 0.6476 1.2214,4-1|H -2.2772 -0.2258 -1.2538,5-1|H -2.9655 0.5121 0.1913,5-1|H -1.4894 -2.0357 0.0805,3-1|H -3.1121 -1.8847 0.1608,3-1|H -1.2862 1.7746 -1.3047,1-1|H 2.1413 -2.0897 -0.3967,7-1|H 3.4483 -0.9077 -0.1802,7-1|H 2.4666 -0.8511 -1.6583,7-1',
  'acetic acid (2-amino-2-keto-ethyl) ester|C4H7NO3|14289617|3d|15|14|O 0.5335 -0.3832 4.0E-4|O -1.9913 -1.3076 -0.0024|O 2.1268 1.2896 -0.0019|N -2.8985 0.8073 0.0034|C -0.5065 0.5999 -0.0014,0-1|C -1.8513 -0.088 -7.0E-4,1-2,3-1,4-1|C 1.805 0.1091 -1.0E-4,0-1,2-2|C 2.7823 -1.0271 0.0026,6-1|H -0.4271 1.2223 0.897,4-1|H -0.4269 1.2194 -0.9017,4-1|H 2.6454 -1.6361 -0.8946,7-1|H 2.6461 -1.6313 0.903,7-1|H 3.8011 -0.6291 0.0011,7-1|H -3.8606 0.4852 0.0047,3-1|H -2.7535 1.812 0.0050,3-1',
  'acetic acid (2-hydroxyethylamino) ester|C4H9NO3|12237411|3d|17|16|O -0.5652 0.3024 -0.222|O 3.548 0.5548 0.0462|O -2.3996 -1.0015 0.3429|N 0.1869 -0.9364 -0.0824,0-1|C 1.5334 -0.6026 -0.5224,3-1|C 2.2344 0.2683 0.5078,1-1,4-1|C -1.8858 0.067 0.0381,0-1,2-2|C -2.652 1.3479 -0.1082,6-1|H 1.5258 -0.1106 -1.5032,4-1|H 2.1064 -1.5276 -0.6581,4-1|H 2.3115 -0.2465 1.4715,5-1|H 1.713 1.2197 0.6562,5-1|H -0.2436 -1.5123 -0.8073,3-1|H -3.7093 1.1644 0.1039,7-1|H -2.2779 2.0873 0.6044,7-1|H -2.5619 1.7191 -1.1322,7-1|H 3.9744 1.107 0.7234,1-1',
  'acetic acid (2-ketoethylamino) ester|C4H7NO3|20466229|3d|15|14|O -0.405 -0.1349 -0.6289|O -1.9059 -0.5642 1.0879|O 1.7867 1.2389 0.6878|N 0.4623 -1.0651 0.0798,0-1|C 1.7759 -0.8729 -0.5165,3-1|C -1.5852 -0.0048 0.0473,0-1,1-2|C -2.4714 0.9546 -0.6896,5-1|C 2.3425 0.4484 -0.0679,2-2,4-1|H 2.4557 -1.6592 -0.1748,4-1|H 1.7387 -0.8957 -1.6106,4-1|H 0.0918 -1.9568 -0.2504,3-1|H -1.9889 1.9334 -0.75,6-1|H -2.6862 0.5682 -1.6891,6-1|H -3.4156 1.065 -0.1485,6-1|H 3.3432 0.6816 -0.4718,7-1',
  'acetic acid (carbomethoxyamino) ester|C4H7NO4|19761461|3d|16|15|O -1.0075 0.5003 -0.0113|O 2.2932 -0.7555 -0.0213|O -2.3598 -1.3749 0.0285|O 1.5409 1.4142 0.0409|N 0.0882 -0.3786 0.0234,0-1|C -2.2006 -0.1619 -0.0026,0-1,2-2|C -3.3231 0.8306 -0.0408,5-1|C 1.3245 0.2068 0.0173,1-1,3-2,4-1|C 3.6441 -0.2809 -0.0342,1-1|H -0.0906 -1.3764 0.0065,4-1|H -3.2744 1.4797 0.8371,6-1|H -3.266 1.4198 -0.9595,6-1|H -4.2784 0.2981 -0.0271,6-1|H 4.3087 -1.1485 -0.0655,8-1|H 3.8535 0.2894 0.8758,8-1|H 3.8221 0.3302 -0.9242,8-1',
  'acetic acid (cyanoamino) ester|C3H4N2O2|22361349|3d|11|10|O -0.2334 -0.4933 0.2677|O -1.6891 1.2402 -0.2051|N 0.7887 0.5079 0.3549,0-1|N 3.0563 -0.3319 -0.2904|C -2.4786 -1.0323 -0.1074|C -1.4485 0.0534 -0.028,0-1,1-2,4-1|C 2.0046 0.0559 0.0084,2-1,3-3|H -2.2126 -1.7389 -0.8977,4-1|H -2.555 -1.5423 0.8561,4-1|H -3.4511 -0.5926 -0.3467,4-1|H 0.6472 1.0859 1.194,2-1',
  'acetic acid (hydroxyamino) ester|C2H5NO3|18423990|3d|11|10|O 0.1526 -0.7953 -0.2581|O -0.739 1.3394 -0.0801|O 2.1407 0.0406 0.6504|N 1.3891 -0.1032 -0.5804,0-1,2-1|C -2.108 -0.6014 0.3|C -0.8355 0.1199 -0.0319,0-1,1-2,4-1|H -2.4025 -1.2389 -0.5374,4-1|H -1.9719 -1.1951 1.2075,4-1|H -2.903 0.1286 0.4775,4-1|H 1.9128 -0.8401 -1.0505,3-1|H 2.3568 0.9866 0.5954,2-1',
  'acetic acid (hydroxyamino)methyl ester|C3H7NO3|10176107|3d|14|13|O -0.1043 -0.3148 -0.2176|O 2.5162 -0.7349 0.5411|O -1.8062 1.1489 0.3271|N 2.2099 0.2889 -0.441,1-1|C 0.8644 0.7429 -0.1013,0-1,3-1|C -1.3993 0.0353 0.0248,0-1,2-2|C -2.2807 -1.1663 -0.133,5-1|H 0.8455 1.135 0.9231,4-1|H 0.5891 1.5496 -0.7896,4-1|H 2.8886 1.0081 -0.1944,3-1|H -2.2085 -1.5477 -1.1547,6-1|H -1.9911 -1.9358 0.587,6-1|H -3.3192 -0.8821 0.0598,6-1|H 2.8216 -1.4405 -0.0538,1-1',
  'acetic acid (methyleneamino) ester|C3H5NO2|18714785|3d|11|10|O 0.2756 -0.5784 1.0E-4|O -1.0755 1.3035 2.0E-4|N 1.3162 0.36 -2.0E-4,0-1|C -2.0395 -0.9013 1.0E-4|C -0.9146 0.0901 -3.0E-4,0-1,1-2,3-1|C 2.4377 -0.2741 1.0E-4,2-2|H -1.9865 -1.5228 -0.8973,3-1|H -1.9894 -1.5188 0.9003,3-1|H -2.9939 -0.3668 -0.0028,3-1|H 3.3848 0.2868 0,5-1|H 2.508 -1.3751 6.0E-4,5-1',
  'acetic acid (methyleneamino)oxymethyl ester|C4H7NO3|18714786|3d|15|14|O 0.9968 -0.915 -0.0117|O -1.2292 -0.1732 0.3255|O 1.4496 1.3022 -0.4783|N -2.469 -0.0521 -0.3164,1-1|C -0.3195 -0.7911 -0.5784,0-1,1-1|C 1.7681 0.2093 -0.03,0-1,2-2|C 3.0992 -0.087 0.5915,5-1|C -3.2961 0.5068 0.4978,3-2|H -0.2725 -0.2348 -1.5232,4-1|H -0.6673 -1.8067 -0.7965,4-1|H 2.9625 -0.3991 1.6299,6-1|H 3.6109 -0.8649 0.0193,6-1|H 3.7149 0.8171 0.5781,6-1|H -4.3341 0.6938 0.1827,7-1|H -3.0196 0.818 1.5195,7-1',
  'acetic acid (methylolamino) ester|C3H7NO3|44144439|3d|14|13|O 0.1199 0.3659 -0.3895|O -2.4965 0.604 0.717|O 1.6629 -1.1569 0.4382|N -0.8183 -0.7436 -0.3006,0-1|C -2.1319 -0.1321 -0.444,1-1,3-1|C 1.3521 -0.0428 0.0368,0-1,2-2|C 2.3118 1.1055 -0.058,5-1|H -2.8771 -0.9212 -0.5841,4-1|H -2.1718 0.5325 -1.3144,4-1|H -0.6039 -1.2411 -1.1654,3-1|H 2.3944 1.4352 -1.0968,6-1|H 1.9737 1.9252 0.581,6-1|H 3.2991 0.7823 0.2841,6-1|H -3.3853 0.9651 0.5583,1-1',
  'acetic acid (methylolamino)methyl ester|C4H9NO3|18354165|3d|17|16|O -0.6036 -0.2481 0.217|O 3.5853 -0.5692 -0.0732|O -2.472 0.9853 -0.3516|N 1.6176 0.6582 0.4569|C 0.2252 0.9217 0.0981,0-1,3-1|C 2.2329 -0.3147 -0.4363,1-1,3-1|C -1.9305 -0.0657 -0.0368,0-1,2-2|C -2.6547 -1.3675 0.1259,6-1|H 0.166 1.307 -0.9271,4-1|H -0.1594 1.694 0.774,4-1|H 1.6527 0.3022 1.4114,3-1|H 1.7005 -1.2711 -0.406,5-1|H 2.2327 0.0594 -1.4654,5-1|H -2.2642 -2.1004 -0.5847,7-1|H -2.5437 -1.728 1.1516,7-1|H -3.7191 -1.2182 -0.0774,7-1|H 3.9344 -1.217 -0.7087,1-1',
  'acetic acid (nitromethylamino)methyl ester|C4H8N2O4|21122745|3d|18|17|O -1.6434 -0.4883 0.0048|O 3.3798 -0.2663 -1.1616|O 3.4574 -0.4662 1.0315|O -3.2477 1.174 0.0047|N 0.7174 -0.1394 0.0511|N 2.9696 -0.0253 -0.0181,1-1,2-2|C -0.597 0.4996 0.0455,0-1,4-1|C 1.7687 0.8628 0.1065,4-1,5-1|C -2.918 -0.0043 -0.0118,0-1,3-2|C -3.8869 -1.1467 -0.0526,8-1|H -0.7239 1.0945 0.9578,6-1|H -0.6975 1.1491 -0.8325,6-1|H 1.7736 1.5569 -0.7388,7-1|H 1.8297 1.3857 1.0647,7-1|H 0.7991 -0.6905 -0.8043,4-1|H -3.7261 -1.7374 -0.9579,9-1|H -4.9082 -0.7554 -0.0692,9-1|H -3.7665 -1.7671 0.839,9-1',
  'acetic acid (oxamoylamino) ester|C4H6N2O4|266714|3d|16|15|O -1.3061 -0.5515 -0.0782|O 1.1709 -1.7407 -0.2937|O -2.4237 1.4387 0.2905|O 3.0512 0.0241 0.9554|N -0.1128 0.18 0.05,0-1|N 2.3735 1.2742 -0.8887|C 1.0347 -0.5451 -0.0887,1-2,4-1|C -2.4112 0.2347 0.0715,0-1,2-2|C -3.6447 -0.6038 -0.0763,7-1|C 2.2682 0.2895 0.0582,3-2,5-1,6-1|H -0.1758 1.1767 0.2277,4-1|H -3.6729 -1.0495 -1.0738,8-1|H -3.66 -1.3798 0.6932,8-1|H -4.5292 0.0273 0.0485,8-1|H 1.6693 1.4137 -1.6064,5-1|H 3.1691 1.9037 -0.9026,5-1',
  'acetic acid 1,2-diaminoethyl ester|C4H10N2O2|19871059|3d|18|17|O 0.233 0.2846 0.4145|O 1.8219 -0.663 -0.9712|N -0.8113 -1.8798 0.4515|N -2.1903 1.4829 -0.4285|C -0.8177 -0.5403 -0.1388,0-1,2-1|C -2.1569 0.1453 0.1601,3-1,4-1|C 1.4884 0.1182 -0.0908,0-1,1-2|C 2.4328 1.0522 0.6032,6-1|H -0.6899 -0.621 -1.2258,4-1|H -2.2999 0.2471 1.2426,5-1|H -2.989 -0.4442 -0.2402,5-1|H 0.0964 -2.3131 0.2886,2-1|H -0.9125 -1.8037 1.4627,2-1|H -1.4306 2.0436 -0.0444,3-1|H -3.0556 1.9487 -0.1587,3-1|H 2.1208 2.0863 0.4369,7-1|H 2.4605 0.825 1.6719,7-1|H 3.4385 0.922 0.1931,7-1',
  'acetic acid 1,2-dihydroxyethyl ester|C4H8O4|19875548|3d|16|15|O -0.4737 0.5676 -0.2386|O 1.0085 -1.1657 -0.8823|O 3.0865 0.1532 0.4071|O -1.7864 -1.084 0.7025|C 0.7269 -0.1606 0.0842,0-1,1-1|C 1.8818 0.8306 0.0778,2-1,4-1|C -1.6517 -0.0119 0.1287,0-1,3-2|C -2.7919 0.8707 -0.2795,6-1|H 0.6567 -0.6302 1.0736,4-1|H 1.7091 1.6361 0.7991,5-1|H 2.001 1.2792 -0.9147,5-1|H -2.7094 1.8386 0.2212,7-1|H -2.7929 0.997 -1.365,7-1|H -3.7357 0.4044 0.0176,7-1|H 0.5008 -1.9554 -0.6295,1-1|H 3.7988 0.8149 0.3926,2-1',
  'acetic acid 1-(N\'-ketohydrazino)ethyl ester|C4H8N2O3|23621125|3d|17|16|O 0.6317 -0.2523 0.4438|O 2.2637 0.3582 -1.0758|O -3.3398 -0.7761 -0.2992|N -1.6975 0.355 0.2904|N -2.1172 -0.8084 -0.126,2-2,3-1|C -0.3253 0.6826 -0.1095,0-1,3-1|C 0.0146 2.0758 0.42,5-1|C 1.8677 -0.3075 -0.1288,0-1,1-2|C 2.7021 -1.3273 0.5851,7-1|H -0.2499 0.6825 -1.2057,5-1|H -0.0060 2.0954 1.516,6-1|H -0.6853 2.8293 0.0435,6-1|H 1.0241 2.3778 0.1229,6-1|H -2.3507 1.0802 -0.0011,3-1|H 2.8209 -1.0412 1.6331,8-1|H 3.6921 -1.3742 0.1223,8-1|H 2.234 -2.3116 0.5048,8-1',
  'acetic acid 1-(hydroxyamino)ethyl ester|C4H9NO3|18424000|3d|17|16|O -0.259 0.2904 0.4589|O 2.216 1.3933 -0.4972|O -1.7627 -0.6042 -1.052|N 2.1301 0.1624 0.2668,1-1|C 0.8495 -0.436 -0.1177,0-1,3-1|C 0.8105 -1.8691 0.4073,4-1|C -1.4899 0.1139 -0.1,0-1,2-2|C -2.4946 0.9493 0.6339,6-1|H 0.7597 -0.4463 -1.2119,4-1|H 0.8533 -1.8887 1.5026,5-1|H -0.1223 -2.368 0.1246,5-1|H 1.6421 -2.4634 0.014,5-1|H 2.8981 -0.3688 -0.1419,3-1|H -2.538 0.6417 1.6817,7-1|H -3.4826 0.804 0.1875,7-1|H -2.2281 2.0061 0.553,7-1|H 2.4418 2.0104 0.2193,1-1',
  'acetic acid 1-aminoethyl ester|C4H9NO2|11434921|3d|16|15|O -0.0289 -0.6669 -0.0246|O -1.3405 1.1882 0.4039|N 1.3541 1.2008 -0.5622|C 1.1847 0.0385 0.3067,0-1,2-1|C 2.3726 -0.8997 0.1217,3-1|C -1.2031 0.0204 0.0665,0-1,1-2|C -2.3389 -0.8812 -0.3121,5-1|H 1.132 0.3515 1.3561,3-1|H 2.4349 -1.2597 -0.9118,4-1|H 3.3176 -0.413 0.3834,4-1|H 2.2531 -1.7871 0.7531,4-1|H 2.229 1.6728 -0.3364,2-1|H 0.614 1.8764 -0.3783,2-1|H -3.2795 -0.3268 -0.2458,6-1|H -2.3849 -1.7287 0.3764,6-1|H -2.2111 -1.2267 -1.3411,6-1',
  'acetic acid 1-azidoethyl ester|C4H7N3O2|21194717|3d|16|15|O -1.1129 -0.7783 -0.0135|O -1.0247 1.5025 0.344|N 1.2135 -0.2489 -0.6804|N 2.0099 0.5809 -0.2036,2-2|N 2.7368 1.34 0.2393,3-2|C 0.3 -0.9079 0.2703,0-1,2-1|C 0.6071 -2.4023 0.2381,5-1|C -1.6329 0.4793 0.0617,0-1,1-2|C -3.0968 0.4346 -0.2559,7-1|H 0.4655 -0.5515 1.2968,5-1|H 0.4138 -2.8176 -0.7576,6-1|H -0.036 -2.944 0.94,6-1|H 1.653 -2.5992 0.4942,6-1|H -3.2449 0.0539 -1.2695,8-1|H -3.5109 1.4455 -0.2001,8-1|H -3.6152 -0.1946 0.4719,8-1',
  'acetic acid 1-diazenylethyl ester|C4H8N2O2|20318365|3d|16|15|O 0.4978 0.8398 0.0561|O 1.2357 -1.2959 -0.4241|N -1.4968 -0.5194 0.6007|N -1.904 -1.5163 -0.0249,2-2|C -0.8628 0.4775 -0.2801,0-1,2-1|C -1.6813 1.7623 -0.184,4-1|C 1.4334 -0.144 -0.0631,0-1,1-2|C 2.7779 0.396 0.3194,6-1|H -0.868 0.1534 -1.3306,4-1|H -1.6677 2.1565 0.8386,5-1|H -1.2587 2.5387 -0.8307,5-1|H -2.7236 1.5922 -0.4718,5-1|H 3.0523 1.2158 -0.3492,7-1|H 2.7596 0.7354 1.3581,7-1|H 3.5268 -0.3957 0.2252,7-1|H -2.3421 -2.1997 0.6026,3-1',
  'acetic acid 1-diazoethyl ester|C4H6N2O2|18671279|3d|14|13|O -0.4946 0.8667 -5.0E-4|O -1.1551 -1.3669 6.0E-4|N 1.4114 -0.5759 1.0E-4|N 1.8929 -1.6104 -4.0E-4,2-2|C 0.8353 0.6105 4.0E-4,0-1,2-2|C 1.6755 1.8409 1.0E-4,4-1|C -1.388 -0.1662 -3.0E-4,0-1,1-2|C -2.7776 0.4012 0,6-1|H 1.4548 2.4322 -0.8928,5-1|H 1.4532 2.4337 0.8917,5-1|H 2.7395 1.5881 0.0013,5-1|H -2.9332 1.0012 0.9002,7-1|H -2.9321 1.0052 -0.8978,7-1|H -3.5037 -0.4169 -0.0025,7-1',
  'acetic acid 1-hydroxyethyl ester|C4H8O3|19387709|3d|15|14|O -0.0401 -0.5952 -0.1617|O 1.5663 1.0549 -0.7351|O -1.3611 1.1413 0.598|C 1.1535 0.1012 0.2368,0-1,1-1|C 2.259 -0.9314 0.3773,3-1|C -1.2209 0.0421 0.0792,0-1,2-2|C -2.3566 -0.813 -0.3947,5-1|H 1.0118 0.6017 1.2026,3-1|H 2.432 -1.444 -0.5759,4-1|H 1.9911 -1.6942 1.1154,4-1|H 3.202 -0.4594 0.6708,4-1|H -2.2708 -0.9801 -1.4713,6-1|H -2.3552 -1.7638 0.1444,6-1|H -3.303 -0.3018 -0.1958,6-1|H 1.0736 1.8741 -0.5578,1-1',
  'acetic acid 1-hydroxyvinyl ester|C4H6O3|14359141|3d|13|12|O 0.0984 0.6778 -0.38|O -1.5469 -1.0733 -0.6432|O 1.086 -1.1368 0.687|C 2.4337 0.6154 -0.2632|C 1.1475 -0.0758 0.0798,0-1,2-2,3-1|C -1.1756 0.1444 -0.1073,0-1,1-1|C -2.0431 0.8483 0.6269,5-2|H 2.4803 1.5836 0.2414,3-1|H 3.2752 0.0037 0.0747,3-1|H 2.5103 0.7408 -1.3463,3-1|H -1.7735 1.816 1.0362,6-1|H -3.0385 0.4696 0.8331,6-1|H -0.7976 -1.3672 -1.1896,1-1',
  'acetic acid 1-nitroethyl ester|C4H7NO4|11332490|3d|16|15|O 0.5292 -0.5 0.0352|O -2.5153 -0.2844 -1.1042|O -2.0721 -0.7218 1.0074|O 2.2178 0.9973 -0.4638|N -1.7986 -0.2324 -0.0967,1-1,2-2|C -0.4796 0.482 -0.2392,0-1,4-1|C -0.4425 1.6219 0.7649,5-1|C 1.8263 -0.1085 -0.1166,0-1,3-2|C 2.7346 -1.254 0.2131,7-1|H -0.4048 0.8317 -1.2751,5-1|H 0.4305 2.2637 0.6169,6-1|H -1.331 2.2573 0.6791,6-1|H -0.3836 1.2494 1.7942,6-1|H 2.5867 -1.557 1.2527,8-1|H 3.7748 -0.9401 0.0863,8-1|H 2.5388 -2.0895 -0.4637,8-1',
  'acetic acid 2-(N\'-ketohydrazino)ethyl ester|C4H8N2O3|23019763|3d|17|16|O 1.387 0.5192 -0.0078|O 2.7803 -1.3235 0.0168|O -4.2039 -0.2878 -0.3637|N -2.1976 -0.289 0.177|N -3.311 0.3881 0.1576,2-2,3-1|C -1.0024 0.5378 0.1004,3-1|C 0.2481 -0.3266 0.0847,0-1,5-1|C 2.5987 -0.1144 -0.0328,0-1,1-2|C 3.7007 0.8963 -0.1322,7-1|H -0.9475 1.228 0.953,5-1|H -1.0116 1.1627 -0.8033,5-1|H 0.2309 -1.0043 -0.7777,6-1|H 0.3096 -0.9205 1.0049,6-1|H -2.2101 -0.9958 -0.5563,3-1|H 3.5948 1.4701 -1.0563,8-1|H 4.6652 0.3809 -0.1504,8-1|H 3.6759 1.5579 0.7372,8-1',
  'acetic acid 2-(hydroxyamino)ethyl ester|C4H9NO3|10464335|3d|17|16|O 0.7933 0.5841 -0.0587|O -3.0615 -0.711 -0.6906|O 2.0199 -1.3436 0.2833|N -2.8308 0.1806 0.4307,1-1|C -1.5749 0.8558 0.1396,3-1|C -0.4074 -0.1119 0.2494,0-1,4-1|C 1.9417 -0.1565 -0.0034,0-1,2-2|C 3.1197 0.7025 -0.3503,6-1|H -1.4317 1.6758 0.853,4-1|H -1.5953 1.3227 -0.853,4-1|H -0.5219 -0.9452 -0.454,5-1|H -0.3436 -0.5132 1.2684,5-1|H -3.6056 0.8332 0.3179,3-1|H 3.2037 1.5229 0.3668,7-1|H 3.0099 1.0887 -1.3667,7-1|H 4.033 0.1025 -0.302,7-1|H -3.2496 -1.5322 -0.2057,1-1',
  'acetic acid 2-aminoethyl ester|C4H9NO2|112720|3d|16|15|O 0.3189 0.5316 0.0014|O 1.6955 -1.3237 7.0E-4|N -3.2765 -0.2494 -0.0081|C -0.8294 -0.3065 0.0046,0-1|C -2.0728 0.5684 0.0060,2-1,3-1|C 1.5256 -0.1119 -3.0E-4,0-1,1-2|C 2.6386 0.8915 -0.0043,5-1|H -0.8144 -0.9434 -0.8884,3-1|H -0.8132 -0.9431 0.8978,3-1|H -2.0728 1.2134 0.8919,4-1|H -2.062 1.2357 -0.8635,4-1|H -3.2929 -0.8235 -0.8501,2-1|H -4.0958 0.3545 -0.0584,2-1|H 2.5808 1.5124 0.8931,6-1|H 2.5779 1.5085 -0.9043,6-1|H 3.599 0.3682 -0.0046,6-1',
  'acetic acid 2-azidoethyl ester|C4H7N3O2|12018519|3d|16|15|O 1.0448 -0.1686 -0.2701|O 3.0142 0.8039 0.4456|N -1.7084 -0.099 0.3741|N -2.9162 -0.319 0.1765,2-2|N -4.024 -0.527 0.0018,3-2|C 0.3631 1.0791 -0.1069,0-1|C -1.0947 0.9099 -0.4938,2-1,5-1|C 2.3713 -0.157 0.0451,0-1,1-2|C 2.95 -1.5222 -0.1723,7-1|H 0.4402 1.3962 0.94,5-1|H 0.8291 1.8347 -0.7493,5-1|H -1.1624 0.5777 -1.5368,6-1|H -1.6182 1.8679 -0.3966,6-1|H 2.8465 -1.8059 -1.2226,8-1|H 2.4464 -2.2457 0.4738,8-1|H 4.0138 -1.5098 0.0818,8-1',
  'acetic acid 2-hydroxyethyl ester|C4H8O3|10960|3d|15|14|O 0.3204 -0.5404 -0.0015|O -3.2328 0.2602 0.0096|O 1.6813 1.3263 -0.0010|C -0.8392 0.2983 -0.0055,0-1|C -2.0803 -0.5733 -0.0071,1-1,3-1|C 1.5166 0.1138 4.0E-4,0-1,2-2|C 2.634 -0.8848 0.0050,5-1|H -0.8332 0.9431 0.8817,3-1|H -0.8326 0.9418 -0.8936,3-1|H -2.1026 -1.2386 0.8623,4-1|H -2.1127 -1.2034 -0.9016,4-1|H 2.5798 -1.5063 -0.8923,6-1|H 2.5763 -1.5017 0.9054,6-1|H 3.5921 -0.357 0.0055,6-1|H -3.2028 0.7853 0.8276,1-1',
  'acetic acid 2-ketoethyl ester|C4H6O3|11115995|3d|13|12|O 0.0886 -0.2938 -0.0012|O 1.8998 1.1402 0.0016|O -2.5876 -0.8088 0.0022|C -0.8041 0.8248 -4.0E-4,0-1|C 1.4164 0.0161 -1.0E-4,0-1,1-2|C 2.2255 -1.2453 -5.0E-4,4-1|C -2.2385 0.3669 -0.0017,2-2,3-1|H -0.6426 1.4298 -0.8985,3-1|H -0.6436 1.4284 0.899,3-1|H 2.0056 -1.8267 -0.8994,5-1|H 2.0058 -1.8272 0.8981,5-1|H 3.2899 -0.9934 -6.0E-4,5-1|H -2.989 1.1758 -0.0050,6-1',
  'acetic acid 2-ketovinyl ester|C4H4O3|11355446|3d|11|10|O -0.2402 -0.5083 -0.2316|O -1.7009 1.2612 0.166|O 3.0952 -0.2616 0.2816|C -2.4975 -1.0074 0.1171|C -1.456 0.0694 0.0294,0-1,1-2,3-1|C 0.7979 0.3956 -0.3456,0-1|C 2.0015 0.0511 -0.0169,2-2,5-2|H -2.2418 -1.7071 0.9168,3-1|H -2.5743 -1.5277 -0.8409,3-1|H -3.4668 -0.5563 0.3483,3-1|H 0.5743 1.2604 -0.9538,5-1',
  'acetic acid 2-nitroethyl ester|C4H7NO4|11815399|3d|16|15|O -0.7502 0.1398 0.3421|O 1.929 1.3991 0.1929|O 2.6809 -0.2717 -1.0307|O -2.5769 -1.0046 -0.4888|N 2.0486 0.1899 -0.0658,1-1,2-2|C 0.0155 -1.0595 0.3397,0-1|C 1.411 -0.7728 0.8518,4-1,5-1|C -2.0385 0.023 -0.0999,0-1,3-2|C -2.7194 1.3568 -0.0413,7-1|H -0.4645 -1.7946 0.9961,5-1|H 0.0522 -1.4665 -0.6785,5-1|H 1.3946 -0.308 1.843,6-1|H 2.0308 -1.6736 0.882,6-1|H -2.1943 2.069 -0.6826,8-1|H -2.7453 1.7143 0.9912,8-1|H -3.7472 1.2557 -0.4013,8-1',
  'acetic acid 2-phosphinoethyl ester|C4H9O2P|2785194|3d|16|15|P -2.8136 -0.9166 -0.5414|O 0.1283 -0.2274 0.2748|O 1.9166 1.0364 -0.4613|C -0.7455 0.879 0.0848,1-1|C -2.1644 0.4911 0.4729,0-1,3-1|C 1.4408 -0.0090 -0.0394,1-1,2-2|C 2.2378 -1.2535 0.2096,5-1|H -0.4156 1.7122 0.7165,3-1|H -0.7088 1.1977 -0.9645,3-1|H -2.8314 1.3519 0.3623,4-1|H -2.1877 0.1745 1.5213,4-1|H -2.9924 -0.1995 -1.7481,0-1|H -4.1636 -0.8259 -0.1276,0-1|H 1.862 -2.0656 -0.4178,6-1|H 2.1801 -1.5249 1.2667,6-1|H 3.2852 -1.0711 -0.047,6-1',
  'acetic acid [(2E)-2-hydroximinoethyl] ester|C4H7NO3|9601466|3d|15|14|O 0.7194 -0.3968 -0.1343|O 2.4088 1.1576 0.1232|O -3.6688 -0.4782 0.0368|N -2.5376 0.2292 0.4512,2-1|C -0.2451 0.6572 -0.2177,0-1|C 2.0115 0.0036 0.0368,0-1,1-2|C 2.9035 -1.1987 0.107,5-1|C -1.5917 0.026 -0.403,3-2,4-1|H -0.2302 1.2596 0.6964,4-1|H -0.0359 1.2784 -1.0945,4-1|H 2.8366 -1.765 -0.8253,6-1|H 2.619 -1.8223 0.9582,6-1|H 3.9391 -0.8743 0.2438,6-1|H -1.7326 -0.6053 -1.2986,7-1|H -4.3049 -0.2576 0.7381,2-1',
  'acetic acid [(E)-1,2-dihydroxyvinyl] ester|C4H6O4|19742202|3d|14|13|O -0.52 0.5795 -0.4953|O 0.9794 -1.3038 -0.7364|O -1.5475 -1.012 0.8551|O 3.0119 0.2914 0.45|C -1.5763 -0.0202 0.1388,0-1,2-2|C -2.826 0.7549 -0.1579,4-1|C 0.7507 -0.0093 -0.305,0-1,1-1|C 1.7276 0.7195 0.2506,3-1,6-2|H -2.7424 1.7641 0.2529,5-1|H -2.9934 0.7905 -1.2375,5-1|H -3.681 0.2564 0.3077,5-1|H 1.5876 1.7391 0.5843,7-1|H 0.1515 -1.5978 -1.1541,1-1|H 3.4964 1.0276 0.8628,3-1',
  'acetic acid [(E)-1-aminoethylideneamino] ester|C4H8N2O2|22313145|3d|16|15|O 0.4616 0.4425 -1.0E-4|O 1.964 -1.3209 8.0E-4|N -0.4977 -0.5801 -3.0E-4,0-1|N -2.892 -0.7419 -3.0E-4|C -1.693 -0.0699 0,2-2,3-1|C -1.7874 1.4388 6.0E-4,4-1|C 2.7414 0.9564 -2.0E-4|C 1.7031 -0.125 -5.0E-4,0-1,1-2,6-1|H -1.3168 1.8528 -0.8967,5-1|H -2.8342 1.7593 9.0E-4,5-1|H -1.3165 1.8521 0.898,5-1|H 2.6355 1.5725 -0.8968,6-1|H 3.737 0.5034 -0.0050,6-1|H 2.6411 1.5666 0.9008,6-1|H -3.7838 -0.2583 -3.0E-4,3-1|H -2.9188 -1.7559 -0.0010,3-1',
  'acetic acid [(E)-2-hydroxyvinyl] ester|C4H6O3|22467779|3d|13|12|O 0.3535 0.6548 -0.1358|O 1.5051 -1.3612 0.0432|O -3.1698 -0.27 0.0571|C 2.6773 0.7377 0.1072|C 1.4628 -0.1381 0.0075,0-1,1-2,3-1|C -0.8292 -0.0496 -0.2495,0-1|C -1.9998 0.4264 0.1704,2-1,5-2|H 2.7957 1.3137 -0.8141,3-1|H 3.5645 0.113 0.245,3-1|H 2.5852 1.4033 0.9692,3-1|H -0.7392 -1.008 -0.7418,5-1|H -2.1277 1.3875 0.6472,6-1|H -3.87 0.2875 0.4391,2-1',
  'acetic acid [(E)-aminomethyleneamino] ester|C3H6N2O2|12324579|3d|13|12|O 0.2759 -0.6075 -2.0E-4|O 1.5541 1.3249 -4.0E-4|N -0.7997 0.2909 4.0E-4,0-1|N -3.1711 0.1117 1.0E-4|C 2.6018 -0.8413 -1.0E-4|C 1.4399 0.1061 5.0E-4,0-1,1-2,4-1|C -1.901 -0.3849 -3.0E-4,2-2,3-1|H 2.5793 -1.4553 -0.904,4-1|H 3.5351 -0.2708 0.0105,4-1|H 2.5689 -1.4696 0.8937,4-1|H -1.9012 -1.4891 -0.0013,6-1|H -3.3445 1.111 0.0017,3-1|H -3.9808 -0.4995 2.0E-4,3-1',
  'acetic acid [(E)-methyloximinomethyl] ester|C4H7NO3|20326673|3d|15|14|O -0.8086 -0.5853 6.0E-4|O 2.4855 0.4964 -2.0E-4|O -2.1165 1.3342 -1.0E-4|N 1.4742 -0.4737 2.0E-4,1-1|C -3.1291 -0.8458 -7.0E-4|C -1.9797 0.1181 5.0E-4,0-1,2-2,4-1|C 0.3359 0.1274 0,0-1,3-2|C 3.7383 -0.1713 -2.0E-4,1-1|H -3.0944 -1.4635 -0.9017,4-1|H -3.0914 -1.4694 0.8961,4-1|H -4.0702 -0.2883 0.0029,4-1|H 0.2161 1.2209 -4.0E-4,6-1|H 4.5318 0.5807 -4.0E-4,7-1|H 3.8401 -0.7898 -0.8974,7-1|H 3.8402 -0.7894 0.8973,7-1',
  'acetic acid [(Z)-chlorocarbohydroximoyl] ester|C3H4ClNO3|19011329|3d|12|11|Cl -1.9278 -1.6651 -5.0E-4|O 0.5279 -0.7876 5.0E-4|O 1.4358 1.358 -3.0E-4|O -2.514 1.0351 -1.0E-4|N -1.1267 0.8759 1.0E-4,3-1|C 2.8495 -0.5817 -3.0E-4|C 1.5327 0.1387 2.0E-4,1-1,2-2,5-1|C -0.7773 -0.3732 4.0E-4,0-1,1-1,4-2|H 2.9354 -1.1985 0.8978,5-1|H 3.6632 0.1493 0.0010,5-1|H 2.9359 -1.1962 -0.9001,5-1|H -2.5996 2.0035 -4.0E-4,3-1',
  'acetic acid [[(E)-2-nitrosovinyl]amino] ester|C4H6N2O3|21405978|3d|15|14|O -1.4134 -0.617 -0.139|O -2.6174 1.3452 0.098|O 4.2698 0.2907 0.0272|N -0.2813 0.1807 -0.2265,0-1|N 3.261 -0.406 0.1736,2-2|C -3.7324 -0.7887 0.1158|C -2.5473 0.1252 0.0283,0-1,1-2,5-1|C 0.9341 -0.364 0.0138,3-1|C 2.1268 0.234 -0.0913,4-1,7-2|H -3.8289 -1.3605 -0.8106,5-1|H -4.6397 -0.1936 0.254,5-1|H -3.622 -1.4583 0.9725,5-1|H -0.37 1.1149 -0.6086,3-1|H 0.8648 -1.4023 0.3288,7-1|H 2.1674 1.2751 -0.405,8-1',
  'acetic acid [amino(carbamoyl)amino] ester|C3H7N3O3|21644984|3d|16|15|O 0.7027 -0.1688 0.8207|O -2.6327 0.1552 -0.4166|O 1.4097 -0.1087 -1.3844|N -0.5634 -0.5485 0.3347,0-1|N -0.8513 -1.893 0.1738,3-1|N -1.0963 1.7139 0.227|C -1.5088 0.4114 0.0215,1-2,3-1,5-1|C 1.6112 0.019 -0.1841,0-1,2-2|C 2.9289 0.4196 0.4072,7-1|H 2.8198 1.3613 0.951,8-1|H 3.6579 0.563 -0.3955,8-1|H 3.2929 -0.369 1.0706,8-1|H -0.3351 -2.2082 -0.6465,4-1|H -0.4372 -2.3775 0.969,4-1|H -0.18 1.9295 0.6044,5-1|H -1.7084 2.497 0.0239,5-1',
  'acetic acid [methyl(nitro)amino]methyl ester|C4H8N2O4|147637|3d|18|17|O -0.9962 -0.1955 -0.2884|O 3.0722 0.1561 -0.6301|O 1.5978 1.6528 0.0283|O -2.8125 0.3307 1.0375|N 1.2665 -0.5141 0.5283|N 2.02 0.4948 -0.0751,1-1,2-2,4-1|C -0.127 -0.1765 0.8614,0-1,4-1|C 1.365 -1.8445 -0.0779,4-1|C -2.3102 0.076 -0.0485,0-1,3-2|C -3.0756 0.0204 -1.3355,8-1|H -0.2016 0.7956 1.3659,6-1|H -0.4982 -0.9194 1.5798,6-1|H 2.401 -2.2025 -0.0857,7-1|H 0.9886 -1.8515 -1.1071,7-1|H 0.7964 -2.5811 0.5014,7-1|H -2.6918 0.7738 -2.0279,9-1|H -2.9969 -0.979 -1.7709,9-1|H -4.1306 0.2323 -1.1395,9-1',
  'acetic acid [methyl(nitroso)amino]methyl ester|C4H8N2O3|42016|3d|17|16|O -0.7609 0.2717 -0.2534|O -2.4307 -0.7246 0.9932|O 2.5601 -1.4264 -0.3238|N 1.5967 0.3141 0.3785|N 2.0973 -0.3285 -0.6558,2-2,3-1|C 0.22 -0.0752 0.7467,0-1,3-1|C 1.6915 1.7688 0.2283,3-1|C -2.0415 -0.117 0.0051,0-1,1-2|C -2.9326 0.317 -1.1188,7-1|H -0.0536 0.4176 1.6888,5-1|H 0.1759 -1.1578 0.9281,5-1|H 2.7333 2.0778 0.0753,6-1|H 1.3516 2.2746 1.1396,6-1|H 1.0991 2.1452 -0.6149,6-1|H -2.9152 1.4063 -1.2064,8-1|H -2.6071 -0.1499 -2.0518,8-1|H -3.9588 6.0E-4 -0.9109,8-1',
  'acetic acid acetamido ester|C4H7NO3|134635|3d|15|14|O -0.5523 -0.4866 0.0099|O 2.0214 -1.3141 -0.0287|O -1.977 1.3339 -0.0288|N 0.5088 0.4356 -0.0184,0-1|C 1.7659 -0.112 -0.0111,1-2,3-1|C 2.8567 0.9231 0.0446,4-1|C -1.7704 0.128 7.0E-4,0-1,2-2|C -2.8531 -0.9079 0.0319,6-1|H 3.2184 1.0051 1.0731,5-1|H 3.6784 0.616 -0.6084,5-1|H 2.4998 1.9022 -0.2875,5-1|H 0.2837 1.4244 -1.0E-4,3-1|H -2.7706 -1.5034 0.9446,7-1|H -3.8286 -0.4132 0.0261,7-1|H -2.7815 -1.5461 -0.8525,7-1',
  'acetic acid acetyl ester|C4H6O3|7918|3d|13|12|O 0 0.6787 -4.0E-4|O 1.3055 -1.2445 -0.0013|O -1.3055 -1.2445 0.0015|C 1.1687 -0.0287 -0.0015,0-1,1-2|C -1.1687 -0.0287 0.0010,0-1,2-2|C 2.3195 0.9339 0.0017,3-1|C -2.3196 0.9338 -0.0011,4-1|H 3.2599 0.3751 -0.0078,5-1|H 2.288 1.5467 0.9061,5-1|H 2.2803 1.5623 -0.8917,5-1|H -2.2815 1.5598 0.8939,6-1|H -3.2599 0.375 0.0055,6-1|H -2.287 1.549 -0.9039,6-1',
  'acetic acid amidino ester|C3H6N2O2|12778986|3d|13|12|O -0.0085 -0.6689 0|O -1.306 1.262 -9.0E-4|N 2.2291 -0.9418 -9.0E-4|N 1.378 1.2487 9.0E-4|C -2.3269 -0.9106 9.0E-4|C -1.1711 0.0465 -8.0E-4,0-1,1-2,4-1|C 1.2053 -0.0358 8.0E-4,0-1,2-1,3-2|H -2.2925 -1.5356 -0.895,4-1|H -2.2967 -1.5273 0.9028,4-1|H -3.2646 -0.3473 -0.0041,4-1|H 3.1979 -0.6419 -7.0E-4,2-1|H 2.0492 -1.9398 -0.0011,2-1|H 0.4844 1.7442 0.0015,3-1',
  'acetic acid amino ester|C2H5NO2|177069|3d|10|9|O 0.6109 -0.7746 -3.0E-4|O -0.3424 1.3406 -2.0E-4|N 1.8745 -0.0547 1.0E-4,0-1|C -1.7212 -0.6303 0|C -0.4218 0.119 5.0E-4,0-1,1-2,3-1|H -1.7916 -1.2517 0.8962,3-1|H -2.5509 0.0826 0.0052,3-1|H -1.7954 -1.2437 -0.9015,3-1|H 2.3237 -0.4656 -0.817,2-1|H 2.3238 -0.4668 0.8165,2-1',
  'acetic acid aminomethyl ester|C3H7NO2|22731777|3d|13|12|O 0.2514 0.4928 -8.0E-4|O -1.2272 -1.2822 5.0E-4|N 2.6311 0.302 0.0010|C 1.3641 -0.4158 -8.0E-4,0-1,2-1|C -0.9846 -0.0829 -1.0E-4,0-1,1-2|C -2.0348 0.9861 4.0E-4,4-1|H 1.3116 -1.0422 -0.8977,3-1|H 1.3074 -1.0531 0.8886,3-1|H -1.939 1.5998 0.8996,5-1|H -3.0251 0.5215 -2.0E-4,5-1|H -1.9387 1.6009 -0.8981,5-1|H 2.6937 0.8689 0.8454,2-1|H 3.3987 -0.3667 0.0486,2-1',
  'acetic acid azido ester|C2H3N3O2|14929562|3d|10|9|O 0.1708 -0.5083 0|O 1.6877 1.2429 4.0E-4|N -0.7794 0.5202 -4.0E-4,0-1|N -1.9403 0.075 0,2-2|N -3.0031 -0.3385 3.0E-4,3-2|C 2.4472 -1.0404 1.0E-4|C 1.4171 0.0491 -4.0E-4,0-1,1-2,5-1|H 2.3372 -1.6554 -0.8966,5-1|H 3.4462 -0.595 -0.0042,5-1|H 2.3419 -1.6499 0.9011,5-1',
  'acetic acid azidomethyl ester|C3H5N3O2|23073438|3d|13|12|O -0.6955 -0.1097 0.9341|O -1.4837 -0.5365 -1.1952|N 1.3539 -0.8402 -0.2873|N 1.994 0.2237 -0.1954,2-2|N 2.5773 1.1996 -0.1063,3-2|C 0.3569 -1.0837 0.7664,0-1,2-1|C -1.5361 0.056 -0.126,0-1,1-2|C -2.5667 1.0908 0.2097,6-1|H -0.1087 -2.0611 0.5922,5-1|H 0.8686 -1.1596 1.7332,5-1|H -3.1605 0.7591 1.065,7-1|H -2.078 2.0442 0.4261,7-1|H -3.2342 1.2287 -0.6457,7-1',
  'acetic acid carbamoyl ester|C3H5NO3|20204035|3d|12|11|O 0.0018 -0.6905 -8.0E-4|O 1.2661 1.261 1.0E-4|O -1.3321 1.2028 4.0E-4|N -2.2313 -0.9063 4.0E-4|C 2.3263 -0.8949 8.0E-4|C 1.1549 0.0426 -6.0E-4,0-1,1-2,4-1|C -1.1856 -0.0147 -3.0E-4,0-1,2-2,3-1|H 2.3055 -1.5133 0.9016,4-1|H 2.3031 -1.5191 -0.8962,4-1|H 3.2544 -0.316 -0.0026,4-1|H -3.1952 -0.59 0.0012,3-1|H -2.0716 -1.908 2.0E-4,3-1',
  'acetic acid carbamoyloxymethyl ester|C4H7NO4|22998912|3d|16|15|O -1.0301 -0.8168 0.4004|O 0.9474 0.5289 0.6357|O -1.7724 1.3511 0.1042|O 1.9844 -1.242 -0.4084|N 2.6952 0.9218 -0.7207|C 0.0193 -0.366 1.2725,0-1,1-1|C -1.847 0.1486 -0.1087,0-1,2-2|C -2.8766 -0.484 -0.9948,6-1|C 1.8798 -0.0416 -0.1804,1-1,3-2,4-1|H -0.4231 0.1545 2.1295,5-1|H 0.5436 -1.244 1.6665,5-1|H -2.3862 -0.9905 -1.8299,7-1|H -3.5355 0.2914 -1.3959,7-1|H -3.4805 -1.1887 -0.4175,7-1|H 3.4491 0.6809 -1.3552,4-1|H 2.5687 1.9044 -0.5023,4-1',
  'acetic acid carbomethoxy ester|C4H6O4|13451568|3d|14|13|O -0.3984 -0.6592 -0.0011|O 1.7988 -0.7796 -4.0E-4|O -1.7729 1.2155 -4.0E-4|O 0.8298 1.3062 9.0E-4|C -2.7071 -0.998 0.0016|C -1.5918 0.0056 -0.0011,0-1,2-2,4-1|C 0.7446 0.0858 -1.0E-4,0-1,1-1,3-2|C 3.0968 -0.1762 5.0E-4,1-1|H -2.652 -1.6113 0.9045,4-1|H -2.6465 -1.6226 -0.8932,4-1|H -3.6671 -0.4737 -0.0051,4-1|H 3.843 -0.9752 2.0E-4,7-1|H 3.2319 0.4301 0.9012,7-1|H 3.2325 0.4314 -0.8992,7-1',
  'acetic acid carboxy ester|C3H4O4|17769302|3d|11|10|O 9.0E-4 0.6897 1.0E-4|O 1.2554 -1.267 -6.0E-4|O -2.1918 0.921 -7.0E-4|O -1.3607 -1.1941 6.0E-4|C 2.3267 0.8838 5.0E-4|C 1.1508 -0.0479 -5.0E-4,0-1,1-2,4-1|C -1.1813 0.0147 5.0E-4,0-1,2-1,3-2|H 2.3065 1.5077 -0.8965,4-1|H 2.309 1.5026 0.9012,4-1|H 3.2519 0.3003 -0.0026,4-1|H -3.0719 0.4875 -0.0010,2-1',
  'acetic acid chloro ester|C2H3ClO2|12616564|3d|8|7|Cl -2.0792 0.0505 -2.0E-4|O -0.5644 0.7662 4.0E-4,0-1|O 0.402 -1.3394 3.0E-4|C 1.7676 0.6402 0|C 0.4739 -0.1176 -6.0E-4,1-1,2-2,3-1|H 2.6023 -0.0668 -0.0064,3-1|H 1.838 1.2533 0.902,3-1|H 1.8333 1.2631 -0.8957,3-1',
  'acetic acid chlorocarbonyl ester|C3H3ClO3|17820725|3d|10|9|Cl 2.58 -0.9119 3.0E-4|O -7.0E-4 -0.6611 -3.0E-4|O -1.3982 1.1988 2.0E-4|O 1.1765 1.3175 0|C -2.3047 -1.0256 1.0E-4|C -1.2013 -0.0086 -1.0E-4,1-1,2-2,4-1|C 1.1483 0.0909 -2.0E-4,0-1,1-1,3-2|H -2.2393 -1.6442 -0.8984,4-1|H -2.2397 -1.6434 0.8994,4-1|H -3.2709 -0.5126 -4.0E-4,4-1',
  'acetic acid chloromethyl ester|C3H5ClO2|69366|3d|11|10|Cl 2.8457 -0.3374 0.0136|O 0.2368 -0.4473 -0.0114|O -1.3269 1.2528 0.0083|C -1.0257 0.0668 1.0E-4,1-1,2-2|C -2.0222 -1.0524 0.0034,3-1|C 1.2923 0.5175 -0.014,0-1,1-1|H -1.8917 -1.6624 0.9007,4-1|H -3.0341 -0.6369 0.0088,4-1|H -1.9007 -1.6599 -0.8969,4-1|H 1.2351 1.1494 0.8773,5-1|H 1.2512 1.1229 -0.9243,5-1',
  'acetic acid cyano ester|C3H3NO2|14976685|3d|9|8|O -0.1165 -0.778 -7.0E-4|O 0.785 1.3543 -1.0E-4|N -2.4299 0.149 8.0E-4|C 2.2146 -0.5821 0.0010|C 0.8977 0.1351 -6.0E-4,0-1,1-2,3-1|C -1.351 -0.2784 -3.0E-4,0-1,2-3|H 2.3008 -1.2015 -0.8954,3-1|H 3.0265 0.1509 -0.0034,3-1|H 2.3029 -1.1937 0.9024,3-1',
  'acetic acid cyanomethyl ester|C4H5NO2|13843|3d|12|11|O 0.2187 -0.3937 -1.0E-4|O 1.8985 1.1923 0|N -3.1808 -0.3853 0|C -0.7677 0.6431 1.0E-4,0-1|C 1.5145 0.0304 -2.0E-4,0-1,1-2|C 2.4301 -1.1559 2.0E-4,4-1|C -2.1132 0.0692 1.0E-4,2-3,3-1|H -0.633 1.267 -0.8909,3-1|H -0.6329 1.2667 0.8913,3-1|H 2.2611 -1.7552 -0.898,5-1|H 2.2623 -1.7537 0.8996,5-1|H 3.4686 -0.8125 -0.0010,5-1',
  'acetic acid dichloromethyl ester|C3H4Cl2O2|22665884|3d|11|10|Cl 1.5726 -1.446 -0.7036|Cl 2.4293 1.1472 0.295|O -0.0624 0.5673 -0.2304|O -1.4304 -0.9897 0.7937|C 1.1184 -0.0527 0.298,0-1,1-1,2-1|C -1.2586 -7.0E-4 0.0945,2-1,3-2|C -2.3689 0.7746 -0.5473,5-1|H 0.9684 -0.3809 1.3318,4-1|H -2.3565 1.8067 -0.1881,6-1|H -2.2626 0.7435 -1.6345,6-1|H -3.3286 0.3244 -0.2777,6-1',
  'acetic acid dihydroxymethyl ester|C3H6O4|19349601|3d|13|12|O -0.1516 0.885 0.0018|O 1.623 -0.1962 1.1776|O 1.6222 -0.1923 -1.1788|O -0.8221 -1.3268 -0.0018|C 1.2412 0.5104 7.0E-4,0-1,1-1,2-1|C -1.0644 -0.1276 3.0E-4,0-1,3-2|C -2.4483 0.4475 3.0E-4,5-1|H 1.8051 1.4471 0.0021,4-1|H -2.5989 1.0517 0.8984,6-1|H -2.5998 1.0494 -0.8993,6-1|H -3.1792 -0.3663 0.0019,6-1|H 1.1731 -1.057 1.1487,1-1|H 1.1723 -1.0531 -1.1525,2-1',
  'acetic acid dimethylamino ester|C4H9NO2|14767867|3d|16|15|O -0.0387 -0.7303 0.1869|O 1.3442 1.0628 0.6959|N -1.1663 0.192 0.2555,0-1|C -2.3468 -0.6672 0.2614,2-1|C -1.0886 0.9634 -0.9817,2-1|C 1.1327 -0.0249 0.1756,0-1,1-2|C 2.1635 -0.7959 -0.5936,5-1|H -2.3783 -1.3397 -0.6037,3-1|H -3.2611 -0.064 0.2663,3-1|H -2.3612 -1.2781 1.1705,3-1|H -0.3072 1.729 -0.9607,4-1|H -2.0231 1.5181 -1.132,4-1|H -0.9384 0.33 -1.8645,4-1|H 3.1033 -0.2364 -0.6016,6-1|H 2.3382 -1.7623 -0.1142,6-1|H 1.8309 -0.9318 -1.6258,6-1',
  'acetic acid ethyl ester|C4H8O2|8857|3d|14|13|O -0.2577 -0.4782 -2.0E-4|O 1.2472 1.2745 0|C -1.347 0.4499 1.0E-4,0-1|C -2.6506 -0.3197 1.0E-4,2-1|C 0.9867 0.0789 -1.0E-4,0-1,1-2|C 2.0213 -1.0053 1.0E-4,4-1|H -1.2894 1.0804 0.8943,2-1|H -1.2895 1.0807 -0.894,2-1|H -3.5065 0.3609 2.0E-4,3-1|H -2.7149 -0.9687 -0.8795,3-1|H -2.7147 -0.969 0.8794,3-1|H 1.9158 -1.6188 -0.8982,5-1|H 1.9167 -1.6175 0.8994,5-1|H 3.0182 -0.5553 -7.0E-4,5-1',
  'acetic acid ethylamino ester|C4H9NO2|13197720|3d|16|15|O -0.1012 0.3756 -0.2111|O -1.7661 -1.1522 0.3164|N 0.7961 -0.7637 -0.0823,0-1|C 2.095 -0.2604 -0.504,2-1|C 2.6626 0.6693 0.5512,3-1|C -1.385 -0.024 0.0324,0-1,1-2|C -2.3015 1.1553 -0.1025,5-1|H 2.775 -1.1095 -0.6325,3-1|H 2.0293 0.2501 -1.472,3-1|H 2.0474 1.566 0.6799,4-1|H 2.7441 0.1675 1.5216,4-1|H 3.6665 0.9962 0.2606,4-1|H 0.4454 -1.3765 -0.8198,2-1|H -3.3299 0.8401 0.0963,6-1|H -2.0268 1.9237 0.6246,6-1|H -2.2494 1.551 -1.12,6-1',
  'acetic acid ethynyl ester|C4H4O2|11029759|3d|10|9|O 0.1054 -0.7856 7.0E-4|O -0.777 1.3542 1.0E-4|C -2.2239 -0.5692 -0.0010|C -0.9006 0.1361 6.0E-4,0-1,1-2,2-1|C 1.3412 -0.291 4.0E-4,0-1|C 2.455 0.1555 -9.0E-4,4-3|H -2.3159 -1.1874 0.8956,2-1|H -2.3173 -1.1805 -0.9021,2-1|H -3.0293 0.1709 0.0029,2-1|H 3.4433 0.5521 -0.0020,5-1',
  'acetic acid formamido ester|C3H5NO3|21512929|3d|12|11|O -0.088 0.3782 -1.0E-4|O -1.7952 -1.1814 5.0E-4|O 2.6251 0.7405 4.0E-4|N 0.8054 -0.7066 -3.0E-4,0-1|C -2.2871 1.1756 0|C -1.3914 -0.0262 -3.0E-4,0-1,1-2,4-1|C 2.1312 -0.3801 -2.0E-4,2-2,3-1|H -2.1109 1.7692 0.9005,4-1|H -3.3312 0.8496 -0.0035,4-1|H -2.1065 1.773 -0.8972,4-1|H 0.4255 -1.6467 -8.0E-4,3-1|H 2.7574 -1.287 -5.0E-4,6-1',
  'acetic acid formyl ester|C3H4O3|75269|3d|10|9|O 0.1014 -0.9233 -6.0E-4|O -0.4806 1.3263 -3.0E-4|O 1.8848 0.4898 6.0E-4|C -2.1701 -0.3832 9.0E-4|C -0.7623 0.1355 -8.0E-4,0-1,1-2,3-1|C 1.4269 -0.6451 1.0E-4,0-1,2-2|H -2.8673 0.4597 -0.0038,3-1|H -2.3454 -0.9838 -0.8952,3-1|H -2.3464 -0.9752 0.9026,3-1|H 2.0131 -1.5753 2.0E-4,5-1',
  'acetic acid formyloxymethyl ester|C4H6O4|14816416|3d|14|13|O -0.4901 0.2192 0.8718|O 1.3434 -0.9405 -0.1608|O -1.4862 -1.014 -0.8092|O 1.9687 1.2888 -0.1312|C 0.5428 -0.769 1.0201,0-1,1-1|C -1.4347 -0.0343 -0.078,0-1,2-2|C -2.4323 1.0836 -0.102,5-1|C 1.9885 0.1662 -0.6109,1-1,3-2|H 0.0906 -1.7333 1.2767,4-1|H 1.1881 -0.473 1.8544,4-1|H -3.1854 0.8811 -0.8689,6-1|H -1.9304 2.023 -0.3473,6-1|H -2.9326 1.1554 0.8671,6-1|H 2.5577 -0.1057 -1.5131,7-1',
  'acetic acid guanidino ester|C3H7N3O2|17905336|3d|15|14|O -0.4882 0.4739 0|O -1.967 -1.3094 8.0E-4|N 0.4847 -0.5361 -5.0E-4,0-1|N 2.8046 -0.7995 -2.0E-4|N 1.9816 1.3331 6.0E-4|C 1.681 -0.0096 0,2-2,3-1,4-1|C -2.7748 0.9576 -1.0E-4|C -1.722 -0.11 -5.0E-4,0-1,1-2,6-1|H -2.6828 1.5688 0.9012,6-1|H -2.677 1.5753 -0.8965,6-1|H -3.7642 0.4912 -0.0053,6-1|H 2.7342 -1.8112 -0.0010,3-1|H 3.7354 -0.3968 -7.0E-4,3-1|H 1.2488 2.0341 7.0E-4,4-1|H 2.9413 1.6608 9.0E-4,4-1',
  'acetic acid hydrazino ester|C2H6N2O2|3616944|3d|12|11|O 0.2399 -0.5763 -0.0264|O -1.1279 1.2982 0.0148|N 1.3307 0.3858 -0.0367,0-1|N 2.5847 -0.2797 0.0368,2-1|C -2.0723 -0.9142 0.011|C -0.9551 0.0863 5.0E-4,0-1,1-2,4-1|H -2.0315 -1.5255 -0.8941,4-1|H -2.0004 -1.5412 0.9033,4-1|H -3.0307 -0.3874 0.0321,4-1|H 1.1817 0.8625 0.8536,2-1|H 3.322 0.4127 0.1607,3-1|H 2.6026 -0.8663 0.8699,3-1',
  'acetic acid hydrazinomethyl ester|C3H8N2O2|17835953|3d|15|14|O -0.3245 0.5548 0.0069|O -1.6543 -1.3339 -0.0045|N 2.0616 0.5751 -0.0093|N 3.2067 -0.2778 -6.0E-4,2-1|C 0.8634 -0.2605 0.0104,0-1,2-1|C -1.5097 -0.119 -6.0E-4,0-1,1-2|C -2.6431 0.8613 -0.0023,5-1|H 0.8483 -0.887 0.9112,4-1|H 0.8376 -0.9017 -0.8796,4-1|H 2.0732 1.1536 0.8299,2-1|H -2.6022 1.4771 0.8996,6-1|H -2.5925 1.4853 -0.8981,6-1|H -3.5924 0.3179 -0.01,6-1|H 3.2677 -0.7681 -0.8925,3-1|H 4.0451 0.299 0.0559,3-1',
  'acetic acid isocyanato ester|C3H3NO3|20186675|3d|10|9|O 0.1597 -0.5125 -1.0E-4|O 1.6699 1.2453 -3.0E-4|O -2.9861 -0.3418 -2.0E-4|N -0.797 0.5104 4.0E-4,0-1|C 2.4385 -1.0352 -1.0E-4|C 1.4044 0.0504 3.0E-4,0-1,1-2,4-1|C -1.8895 0.0835 0,2-2,3-2|H 2.3313 -1.6501 0.8971,4-1|H 3.4358 -0.586 0.0033,4-1|H 2.335 -1.6458 -0.9005,4-1',
  'acetic acid isocyanomethyl ester|C4H5NO2|22091113|3d|12|11|O -0.4369 -0.9386 -0.0465|O -1.0012 1.1828 0.6759|N 1.7883 -0.0562 -0.036|C 0.8255 -0.8697 0.6395,0-1,2-1|C -1.2444 0.1548 0.0585,0-1,1-2|C -2.5108 -0.0837 -0.7066,4-1|C 2.5795 0.6106 -0.5848,2-3|H 1.2136 -1.8915 0.7039,3-1|H 0.6802 -0.5088 1.6642,3-1|H -2.2807 -0.2505 -1.762,5-1|H -3.0414 -0.9423 -0.2874,5-1|H -3.1545 0.797 -0.6261,5-1',
  'acetic acid methoxymethyl ester|C4H8O3|78087|3d|15|14|O 0.1253 -0.3288 0.1969|O -2.1809 0.298 0.4083|O 1.8274 1.1522 -0.3008|C -0.8529 0.7213 0.1045,0-1,1-1|C 1.4208 0.0307 -0.0292,0-1,2-2|C 2.3047 -1.1713 0.1095,4-1|C -2.6443 -0.7021 -0.4892,1-1|H -0.8346 1.1541 -0.9032,3-1|H -0.5962 1.5043 0.8261,3-1|H 2.0144 -1.9314 -0.6202,5-1|H 2.2361 -1.5668 1.126,5-1|H 3.342 -0.8828 -0.0832,5-1|H -2.6144 -0.3378 -1.5206,6-1|H -3.6808 -0.9385 -0.2334,6-1|H -2.0484 -1.6145 -0.3932,6-1',
  'acetic acid methyl ester|C3H6O2|6584|3d|11|10|O -0.6412 0.7096 1.0E-4|O 0.4179 -1.3435 0|C 1.6979 0.6957 -1.0E-4|C 0.4408 -0.1201 2.0E-4,0-1,1-2,2-1|C -1.9155 0.0584 -1.0E-4,0-1|H 1.7371 1.3171 0.8979,2-1|H 1.7379 1.3151 -0.8997,2-1|H 2.5638 0.0274 0.0011,2-1|H -2.0281 -0.5533 -0.9004,4-1|H -2.6911 0.8288 -1.0E-4,4-1|H -2.0283 -0.5536 0.8999,4-1',
  'acetic acid methylamino ester|C3H7NO2|13675436|3d|13|12|O -0.2639 0.5453 0.0408|O 1.1577 -1.2875 -0.0248|N -1.3259 -0.4505 0.0531,0-1|C -2.5544 0.3225 -0.0543,2-1|C 0.9497 -0.0814 -0.0013,0-1,1-2|C 2.0368 0.9516 -0.0135,4-1|H -2.5487 0.9656 -0.9405,3-1|H -2.7001 0.9436 0.835,3-1|H -3.4093 -0.3558 -0.1328,3-1|H -1.1734 -0.921 -0.8401,2-1|H 3.01 0.4535 -0.0509,5-1|H 1.9365 1.5852 -0.8984,5-1|H 1.9882 1.5521 0.8983,5-1',
  'acetic acid methylaminomethyl ester|C4H9NO2|3014648|3d|16|15|O 0.3311 -0.5518 0.0055|O 1.6674 1.3325 -0.0035|N -2.0555 -0.5612 -0.0071|C -0.8526 0.2677 0.0086,0-1,2-1|C -3.2578 0.2608 -9.0E-4,2-1|C 1.5187 0.1181 -6.0E-4,0-1,1-2|C 2.6488 -0.866 -0.0020,5-1|H -0.8368 0.8944 0.9084,3-1|H -0.83 0.9058 -0.8827,3-1|H -2.0541 -1.1634 0.8154,2-1|H -4.141 -0.3852 -0.0176,4-1|H -3.303 0.903 -0.8864,4-1|H -3.3136 0.8843 0.8973,4-1|H 3.5999 -0.3258 -0.0093,6-1|H 2.5964 -1.4898 -0.8978,6-1|H 2.6054 -1.482 0.8998,6-1',
  'acetic acid methylazo ester|C3H6N2O2|18338526|3d|13|12|O -0.3064 -0.6702 -1.0E-4|O -1.4265 1.3576 -3.0E-4|N 1.8784 -0.5424 -4.0E-4|N 0.8353 0.1388 1.0E-4,0-1,2-2|C -2.6435 -0.7182 0|C -1.4096 0.1336 4.0E-4,0-1,1-2,4-1|C 3.0723 0.3007 3.0E-4,2-1|H -2.6673 -1.3362 -0.901,4-1|H -2.6633 -1.3429 0.8966,4-1|H -3.5282 -0.075 0.0046,4-1|H 3.1064 0.9335 0.8934,6-1|H 3.1065 0.9348 -0.892,6-1|H 3.9631 -0.3342 -3.0E-4,6-1',
  'acetic acid methylol ester|C3H6O3|145100|3d|12|11|O 0.1084 0.877 -0.0983|O 2.0231 -0.37 0.5424|O -0.611 -1.312 -0.269|C 1.4478 0.4866 -0.4323,0-1,1-1|C -0.8151 -0.125 -0.0535,0-1,2-2|C -2.1531 0.4433 0.3106,4-1|H 1.4752 0.0134 -1.4204,3-1|H 2.0509 1.3978 -0.4768,3-1|H -2.1032 0.9047 1.3,5-1|H -2.4626 1.1745 -0.4405,5-1|H -2.8936 -0.3613 0.3382,5-1|H 1.7827 -1.2808 0.302,1-1',
  'acetic acid methylphosphino ester|C3H7O2P|21642499|3d|13|12|P -1.4466 -0.7117 0.0092|O -0.2293 0.3559 0.0074,0-1|O 1.4819 -1.2093 -0.0070|C -2.8462 0.4752 -0.0091,0-1|C 1.0708 -0.0558 -3.0E-4,1-1,2-2|C 1.9694 1.1457 -1.0E-4,4-1|H -2.9147 1.0046 0.9455,3-1|H -3.7887 -0.0538 -0.1759,3-1|H -2.7236 1.214 -0.8065,3-1|H -1.4525 -1.032 -1.3692,0-1|H 1.7882 1.7445 -0.8963,5-1|H 3.013 0.8181 -0.0055,5-1|H 1.7958 1.7386 0.9014,5-1',
  'acetic acid nitramido ester|C2H4N2O4|3064160|3d|12|11|O 0.5237 0.3089 -0.7045|O 1.6458 -1.1068 0.7523|O -2.7874 -0.3194 -0.319|O -1.4497 0.9617 0.8959|N -0.6113 -0.5682 -0.4704,0-1|N -1.6852 0.0759 0.0687,2-1,3-2,4-1|C 1.6 -0.1321 0.0131,0-1,1-2|C 2.7642 0.7798 -0.236,6-1|H 2.5194 1.7923 0.0949,7-1|H 3.6294 0.4271 0.333,7-1|H 3.0207 0.7726 -1.2983,7-1|H -0.861 -0.906 -1.3982,4-1',
  'acetic acid nitramidomethyl ester|C3H6N2O4|22497267|3d|15|14|O -1.1734 0.579 -0.1024|O -2.4756 -1.2901 0.2811|O 2.4887 -1.1938 -0.3212|O 3.3456 0.7292 0.3592|N 1.2105 0.6258 -0.144|N 2.4232 0.0026 -0.0207,2-1,3-2,4-1|C 0.0261 -0.2049 0.0479,0-1,4-1|C -2.3487 -0.0972 0.0405,0-1,1-2|C -3.4963 0.8495 -0.1406,7-1|H 0.0299 -0.6405 1.0546,6-1|H -0.0052 -1.0067 -0.6997,6-1|H 1.2089 1.4502 0.4523,4-1|H -3.4557 1.6316 0.6217,8-1|H -3.4632 1.2853 -1.1423,8-1|H -4.4376 0.3036 -0.0297,8-1',
  'acetic acid nitro ester|C2H3NO4|11557|3d|10|9|O 0.0041 0.7252 2.0E-4|O -1.2436 -1.2506 -9.0E-4|O 1.1515 -1.1601 7.0E-4|O 2.2817 0.7574 -7.0E-4|N 1.2616 0.067 3.0E-4,0-1,2-1,3-2|C -2.319 0.8933 1.0E-4|C -1.1364 -0.0321 3.0E-4,0-1,1-2,5-1|H -2.3059 1.512 -0.9007,5-1|H -3.2408 0.3044 0.0041,5-1|H -2.3021 1.5174 0.8972,5-1',
  'acetic acid nitromethyl ester|C3H5NO4|15573825|3d|13|12|O 0.4541 0.3605 0.0214|O 2.1644 -1.1921 0.0098|O -2.3132 0.1755 -1.1276|O -2.3722 0.2555 1.0733|N -1.837 -0.0302 -0.0047,2-1,3-2|C -0.503 -0.6972 0.0555,0-1,4-1|C 1.7577 -0.0381 0.0013,0-1,1-2|C 2.6492 1.1661 -0.0289,6-1|H -0.4153 -1.352 -0.8172,5-1|H -0.4467 -1.2578 0.9936,5-1|H 2.4461 1.7556 -0.9265,7-1|H 3.694 0.8433 -0.0541,7-1|H 2.4917 1.7667 0.8706,7-1',
  'acetic acid nitroso ester|C2H3NO3|12757149|3d|9|8|O -0.2587 0.5784 -2.0E-4|O 1.1098 -1.3024 -5.0E-4|O -2.5101 0.2643 -3.0E-4|N -1.3281 -0.3588 5.0E-4,0-1,2-2|C 2.0535 0.9088 -2.0E-4|C 0.9337 -0.0903 7.0E-4,0-1,1-2,4-1|H 2.0022 1.5227 -0.9029,4-1|H 1.9944 1.5332 0.8949,4-1|H 3.0112 0.3802 0.0075,4-1',
  'acetic acid phosphino ester|C2H5O2P|22217713|3d|10|9|P 2.1075 0.0462 1.0E-4|O 0.6169 0.6788 -2.0E-4,0-1|O -0.5173 -1.3442 -2.0E-4|C -1.7186 0.739 -1.0E-4|C -0.4885 -0.1199 4.0E-4,1-1,2-2,3-1|H -1.7355 1.3636 0.8966,3-1|H -1.7391 1.3572 -0.9011,3-1|H -2.6067 0.1005 0.0043,3-1|H 2.8298 1.2389 0.2407,0-1|H 2.1435 -0.3847 1.3476,0-1',
  'acetic acid phosphinomethyl ester|C3H7O2P|21642501|3d|13|12|P 2.9867 0.2928 -0.0099|O 0.1917 0.4769 0.0084|O -1.3267 -1.2639 -0.0057|C 1.2881 -0.4572 0.0105,0-1,1-1|C -1.0569 -0.0705 1.0E-4,1-1,2-2|C -2.0828 1.0219 -0.0034,4-1|H 1.2107 -1.0816 0.9077,3-1|H 1.2013 -1.0998 -0.8728,3-1|H -1.9755 1.6344 0.8954,5-1|H -1.9704 1.6333 -0.9023,5-1|H -3.0833 0.5797 -0.0056,5-1|H 2.9786 0.7823 1.3177,0-1|H 3.7057 -0.8898 0.2847,0-1',
  'acetic acid ureido ester|C3H6N2O3|20208787|3d|14|13|O -0.5356 -0.4852 -7.0E-4|O -1.9787 1.3214 0.0015|O 2.0455 -1.2848 0.0018|N 0.5155 0.448 -4.0E-4,0-1|N 2.7606 0.8956 -5.0E-4|C -1.7598 0.1173 -2.0E-4,0-1,1-2|C -2.832 -0.9299 -6.0E-4,5-1|C 1.7844 -0.0826 -9.0E-4,2-2,3-1,4-1|H 0.2871 1.4357 -0.0020,3-1|H -2.7472 -1.5472 -0.8985,6-1|H -3.8124 -0.445 -0.0030,6-1|H -2.7501 -1.5448 0.8991,6-1|H 2.5231 1.8819 -0.0023,4-1|H 3.7463 0.6558 5.0E-4,4-1',
  'acetic acid vinyl ester|C4H6O2|7904|3d|12|11|O -0.1888 0.6729 -0.2003|O 0.9594 -1.3405 0.0251|C 2.1173 0.7621 0.1735|C 0.914 -0.1173 -0.0021,0-1,1-2,2-1|C -1.3603 -0.0348 -0.3866,0-1|C -2.4416 0.0576 0.3904,4-2|H 1.9742 1.4194 1.0349,2-1|H 2.2848 1.3468 -0.7344,2-1|H 2.998 0.1394 0.3553,2-1|H -1.3145 -0.6761 -1.2571,4-1|H -3.3281 -0.5274 0.1734,5-1|H -2.4563 0.7161 1.2515,5-1',
  'acetic acid|C2H4O2|176|3d|8|7|O -0.3035 1.289 -2.0E-4|O -0.98 -0.8878 -2.0E-4|C 1.3743 -0.3516 -2.0E-4|C -0.0907 -0.0496 6.0E-4,0-1,1-2,2-1|H 1.8368 0.057 -0.9021,2-1|H 1.84 0.0676 0.8952,2-1|H 1.5207 -1.4356 0.0064,2-1|H -1.2598 1.5081 -8.0E-4,0-1',
  'acetimidic acid acetimidoyl ester|C4H8N2O|19436635|3d|15|14|O -1.0E-4 0.6714 6.0E-4|N 1.3316 -1.2846 0.0036|N -1.3313 -1.2849 0.0012|C 1.1842 -0.0027 -0.0060,0-1,1-2|C -1.1844 -0.0030 -0.0055,0-1,2-2|C 2.3384 0.9519 0.0025,3-1|C -2.3384 0.952 0.0036,4-1|H 2.1807 1.7307 -0.7489,5-1|H 3.272 0.4318 -0.2284,5-1|H 2.4206 1.4099 0.9917,5-1|H -2.4063 1.4268 0.986,6-1|H -3.2754 0.4288 -0.2047,6-1|H -2.1909 1.7178 -0.7631,6-1|H 2.3263 -1.5327 0.0081,1-1|H -2.3258 -1.5334 0.0052,2-1',
  'acetimidic acid carbamoyloxy ester|C3H6N2O3|20371425|3d|14|13|O -0.4942 -0.5109 -0.2166|O 0.5298 0.5282 -0.2174,0-1|O 1.8769 -1.3002 0.1827|N 2.7455 0.8223 0.0257|N -1.8734 1.357 0.1805|C -2.8157 -0.8919 0.0268|C -1.6934 0.0909 0.0068,0-1,4-2,5-1|C 1.7244 -0.0954 0.0115,1-1,2-2,3-1|H -2.986 -1.2665 -0.9862,5-1|H -3.7353 -0.428 0.3933,5-1|H -2.5627 -1.7272 0.6858,5-1|H 3.7072 0.5403 0.1829,3-1|H 2.5699 1.8106 -0.1206,3-1|H -2.8665 1.5646 0.3272,4-1',
  'acetimidic acid ethyl ester|C4H9NO|65066|3d|15|14|O 0.2627 -0.4734 -0.0047|N -1.2523 1.3143 -0.0015|C 1.3588 0.451 -6.0E-4,0-1|C 2.6585 -0.3252 0.0018,2-1|C -0.9905 0.0502 0.0053,0-1,1-2|C -2.0371 -1.0169 -3.0E-4,4-1|H 1.3077 1.0815 -0.8952,2-1|H 1.3035 1.08 0.8949,2-1|H 3.5179 0.351 0.0047,3-1|H 2.7171 -0.9756 0.8808,3-1|H 2.7216 -0.9738 -0.8781,3-1|H -2.0623 -1.4932 -0.984,5-1|H -1.8058 -1.7657 0.7624,5-1|H -3.0213 -0.5931 0.216,5-1|H -2.2657 1.4698 -0.0026,1-1',
  'acetimidic acid hydroxy ester|C2H5NO2|13981135|3d|10|9|O 0.6039 -0.8111 -2.0E-4|O 1.8482 -0.0591 1.0E-4,0-1|N -0.2839 1.3692 -2.0E-4|C -1.7507 -0.5846 0|C -0.4175 0.0855 3.0E-4,0-1,2-2,3-1|H -1.88 -1.1341 -0.9364,3-1|H -1.811 -1.2802 0.8416,3-1|H -2.5579 0.1467 0.0942,3-1|H -1.2 1.8291 -0.0010,2-1|H 2.013 -0.138 -0.9551,1-1',
  'acetimidic acid methoxy ester|C3H7NO2|20603021|3d|13|12|O 0.2523 0.6031 0.1282|O 1.3134 -0.3974 0.1635,0-1|N -1.0518 -1.3417 -0.0635|C -2.0861 0.8896 -0.0517|C -0.9306 -0.0575 -0.0058,0-1,2-2,3-1|C 2.5028 0.304 -0.1707,1-1|H -2.2453 1.314 0.9431,3-1|H -2.996 0.3729 -0.3687,3-1|H -1.8775 1.6938 -0.7629,3-1|H 3.3376 -0.4011 -0.1593,5-1|H 2.6927 1.092 0.5638,5-1|H 2.4153 0.7353 -1.1721,5-1|H -2.0389 -1.6043 -0.1528,2-1',
  'acetimidic acid methyl ester|C3H7NO|26888|3d|12|11|O 0.6452 -0.7103 -0.0034|N -0.4062 1.3838 -0.0024|C -0.4494 0.0936 0.0052,0-1,1-2|C -1.7178 -0.6971 -7.0E-4,2-1|C 1.9283 -0.07 0.0012,0-1|H -1.8534 -1.1553 -0.984,3-1|H -1.6704 -1.4784 0.763,3-1|H -2.5749 -0.0531 0.2137,3-1|H 2.6947 -0.8496 0.0066,4-1|H 2.0444 0.5411 0.9013,4-1|H 2.052 0.5364 -0.901,4-1|H -1.3545 1.7736 -0.0045,1-1',
  'acetimidic acid methylamino ester|C3H8N2O|12971492|3d|14|13|O -0.2689 -0.549 0.0413|N -1.3314 0.447 0.0486,0-1|N 1.1531 1.3298 -0.0209|C 0.9528 0.0536 -0.0048,0-1,2-2|C 2.0558 -0.9571 -0.013,3-1|C -2.5614 -0.3243 -0.0512,1-1|H 1.8587 -1.7126 -0.7787,4-1|H 2.1135 -1.4372 0.9676,4-1|H 3.0149 -0.4809 -0.2332,4-1|H -1.1788 0.9115 -0.8475,1-1|H -2.5582 -0.9737 -0.933,5-1|H -3.4152 0.3549 -0.133,5-1|H -2.7066 -0.9391 0.8426,5-1|H 2.1575 1.5344 -0.0468,2-1',
  'acetimidic acid methylol ester|C3H7NO2|18740264|3d|13|12|O 0.2554 0.4938 0.0097|O 2.6232 0.2961 -0.0178|N -1.2216 -1.3259 -0.0098|C -0.9863 -0.0568 0.0042,0-1,2-2|C 1.3844 -0.3955 0.0187,0-1,1-1|C -2.055 0.9883 -0.0050,3-1|H 1.3376 -1.0734 -0.8409,4-1|H 1.3641 -0.981 0.9435,4-1|H -1.86 1.7225 0.7815,5-1|H -2.0637 1.4881 -0.9773,5-1|H -3.0358 0.5395 0.1734,5-1|H -2.2314 -1.5027 -0.0209,2-1|H 2.8219 0.4787 -0.9518,1-1',
  'acetimidoyl bromide|C2H4BrN|5231794|3d|8|7|Br 1.7314 0.3081 -0.0029|N -0.49 -1.3058 -0.0044|C -1.1108 1.0642 -0.0039|C -0.1306 -0.0665 0.0112,0-1,1-2,2-1|H -2.0586 0.7535 0.444,2-1|H -0.7179 1.9166 0.5563,2-1|H -1.2884 1.3678 -1.0392,2-1|H -1.5126 -1.3816 -0.0134,1-1',
  'acetimidoyl chloride|C2H4ClN|5231605|3d|8|7|Cl 1.5628 0.3859 -0.0017|N -0.3837 -1.3313 -0.0024|C -1.0954 1.0227 -0.0021|C -0.0837 -0.0773 0.0062,0-1,1-2,2-1|H -2.0979 0.6287 0.1848,2-1|H -0.8551 1.7571 0.7718,2-1|H -1.0842 1.5162 -0.9779,2-1|H -1.4013 -1.4566 -0.0071,1-1',
  'acetoacetamide|C4H7NO2|80077|3d|14|13|O 1.1483 1.1223 0.6465|O -1.5941 1.0274 -0.6066|N -2.1265 -0.8115 0.665|C 0.0355 -0.7358 -0.4147|C 1.2431 0.0466 0.0574,0-2,3-1|C -1.2939 -0.0697 -0.1411,1-2,2-1,3-1|C 2.5876 -0.5792 -0.2066,4-1|H 0.1144 -0.8731 -1.4988,3-1|H 0.073 -1.7242 0.0559,3-1|H 3.3804 0.0882 0.1428,6-1|H 2.7122 -0.7405 -1.2802,6-1|H 2.6611 -1.5288 0.329,6-1|H -3.0477 -0.468 0.916,2-1|H -1.8639 -1.7168 1.0411,2-1',
  'acetoacetic acid|C4H6O3|96|3d|13|12|O -1.2113 -1.2087 0.3375|O 2.3195 0.8243 0.3309|O 1.4091 -1.1537 -0.3217|C -1.0E-4 0.8018 -0.2043|C -1.2489 -0.0168 0.0356,0-2,3-1|C -2.5602 0.7124 -0.0958,4-1|C 1.2919 0.0407 -0.0821,1-1,2-2,3-1|H 3.0E-4 1.609 0.5367,3-1|H -0.0446 1.2302 -1.2102,3-1|H -2.6093 1.5141 0.6451,5-1|H -2.6512 1.1237 -1.104,5-1|H -3.3873 0.0183 0.0774,5-1|H 3.1564 0.3187 0.4102,1-1',
  'acetoacetonitrile|C4H5NO|75579|3d|11|10|O -0.7927 1.318 0.0073|N 2.5202 0.2278 -0.0116|C 0.1518 -0.9084 0.0155|C -0.9783 0.1015 0.0031,0-2,2-1|C -2.3742 -0.4669 -0.0147,3-1|C 1.4731 -0.2719 4.0E-4,1-3,2-1|H 0.0465 -1.5251 0.9141,2-1|H 0.042 -1.5528 -0.8629,2-1|H -2.5128 -1.0696 -0.9156,4-1|H -3.1043 0.3472 -0.0183,4-1|H -2.5319 -1.0785 0.8769,4-1',
  'acetohydrazide|C2H6N2O|14039|3d|11|10|O -0.4906 1.3328 -0.0015|N 0.7016 -0.6663 0.0076|N 1.9302 -0.0386 -0.0078,1-1|C -0.4451 0.1048 0.0095,0-2,1-1|C -1.6961 -0.7326 -0.0078,3-1|H -1.9142 -1.034 -1.0359,4-1|H -1.5759 -1.6245 0.614,4-1|H -2.5328 -0.1478 0.3844,4-1|H 0.681 -1.6812 0.0048,1-1|H 2.4288 -0.3846 -0.8265,2-1|H 2.447 -0.3805 0.8014,2-1',
  'acetone|C3H6O|180|3d|10|9|O 3.0E-4 -1.3171 -2.0E-4|C 0 -0.0872 6.0E-4,0-2|C 1.281 0.7024 -2.0E-4,1-1|C -1.2813 0.7019 -2.0E-4,1-1|H 1.3279 1.3235 -0.898,2-1|H 1.326 1.3282 0.8945,2-1|H 2.1351 0.0196 0.0027,2-1|H -2.1352 0.0187 0.0027,3-1|H -1.3284 1.323 -0.898,3-1|H -1.3266 1.3278 0.8945,3-1',
  'acetonitrile oxide|C2H3NO|522391|3d|7|6|O -1.9839 -1.0E-4 0|N -0.5682 1.0E-4 0,0-1|C 2.0068 -1.0E-4 1.0E-4|C 0.5453 1.0E-4 -1.0E-4,1-3,2-1|H 2.3951 -0.5428 -0.8668,2-1|H 2.3949 -0.4795 0.9035,2-1|H 2.3952 1.0219 -0.0365,2-1',
  'acetonitrile|C2H3N|6342|3d|6|5|N 1.2608 0 0|C -1.3613 0 0|C 0.1006 0 0,0-3,1-1|H -1.75 -0.8301 0.5974,1-1|H -1.7501 -0.1022 -1.0175,1-1|H -1.75 0.9324 0.4202,1-1',
  'acetonylurea|C4H8N2O2|18541939|3d|16|15|O 2.82 -0.4063 0.2402|O -1.5881 -0.5944 1.2288|N -0.6017 -0.1822 -0.8389|N -2.7197 0.6074 -0.3667|C 0.639 -0.8588 -0.6093,2-1|C 1.7007 0.0444 -0.0161,0-2,4-1|C 1.3778 1.4905 0.2588,5-1|C -1.628 -0.1006 0.1032,1-2,2-1,3-1|H 0.476 -1.697 0.075,4-1|H 0.9968 -1.2293 -1.5741,4-1|H -0.7355 0.283 -1.7316,2-1|H 0.61 1.563 1.0324,6-1|H 2.277 2.0005 0.6173,6-1|H 1.0507 1.9835 -0.6599,6-1|H -2.7335 1.0079 -1.2986,3-1|H -3.5423 0.7483 0.2099,3-1',
  'acetoxycarbamic acid|C3H5NO4|18469876|3d|13|12|O 0.5319 -0.49 -0.0127|O -2.7117 0.9053 -0.0463|O 1.9744 1.3165 0.0336|O -2.0798 -1.27 0.0358|N -0.5193 0.4418 0.0162,0-1|C 1.756 0.1128 -2.0E-4,0-1,2-2|C 2.8284 -0.9337 -0.0323,5-1|C -1.7798 -0.0827 0.0059,1-1,3-2,4-1|H 2.7507 -1.5717 0.8516,6-1|H 2.74 -1.5276 -0.9455,6-1|H 3.8087 -0.4486 -0.0266,6-1|H -0.2918 1.4295 -0.0063,4-1|H -3.6246 0.5464 -0.0554,1-1',
  'acetoxymethyl-methylimino-oxido-ammonium|C4H8N2O3|22242610|3d|17|16|O -1.0765 -0.6242 0.7216|O 1.5575 1.4142 -0.068|O -1.6889 1.1885 -0.5736|N 1.2384 0.2391 0.313,1-1|N 1.8116 -0.856 0.0085,3-2|C 0.0756 0.0857 1.214,0-1,3-1|C -1.8653 0.0496 -0.1628,0-1,2-2|C -3.0142 -0.821 -0.572,6-1|C 2.9619 -0.6758 -0.8808,4-1|H 0.4342 -0.4551 2.0979,5-1|H -0.2259 1.082 1.5611,5-1|H -2.6394 -1.7275 -1.0541,7-1|H -3.6417 -0.2811 -1.2871,7-1|H -3.6197 -1.0717 0.3026,7-1|H 3.738 -0.0617 -0.4115,8-1|H 2.6632 -0.2297 -1.8353,8-1|H 3.3994 -1.6555 -1.0956,8-1',
  'acetoxymethylcarbamic acid|C4H7NO4|20150692|3d|16|15|O -0.9373 -0.2758 -0.3545|O 3.3494 -0.3977 -0.5168|O -2.6755 1.0326 0.4217|O 2.0911 -0.2283 1.3617|N 1.2634 0.4233 -0.7134|C -0.0513 0.8475 -0.2832,0-1,4-1|C -2.2227 -0.0346 0.0301,0-1,2-2|C -3.028 -1.2918 -0.098,6-1|C 2.211 -0.0752 0.1523,1-1,3-2,4-1|H 5.0E-4 1.2208 0.7451,5-1|H -0.3875 1.6337 -0.9664,5-1|H 1.4907 0.4777 -1.7014,4-1|H -3.0377 -1.6215 -1.1399,7-1|H -2.6097 -2.0677 0.548,7-1|H -4.0576 -1.0964 0.2151,7-1|H 4.037 -0.7564 0.084,1-1',
  'acetoxymethylimino-methyl-oxido-ammonium|C4H8N2O3|11606|3d|17|16|O -1.0032 0.4559 0.7759|O 1.5231 1.3871 0.0185|O -1.6814 -1.2544 -0.6211|N 1.7457 0.1373 -0.1109,1-1|N 1.1229 -0.8229 0.4464,3-2|C 0.0343 -0.3785 1.3362,0-1,4-1|C -1.7792 -0.114 -0.1888,0-1,2-2|C 2.8382 -0.2871 -0.997,3-1|C -2.8002 0.8767 -0.6592,6-1|H -0.4428 -1.2665 1.7684,5-1|H 0.4601 0.171 2.1847,5-1|H 2.4193 -0.9073 -1.7936,7-1|H 3.5655 -0.8517 -0.408,7-1|H 3.3168 0.5958 -1.4284,7-1|H -3.4469 1.1665 0.1728,8-1|H -2.3002 1.7519 -1.0818,8-1|H -3.4176 0.4193 -1.4377,8-1',
  'acetyl chloride|C2H3ClO|6367|3d|7|6|Cl -1.626 0.0993 2.0E-4|O 0.6961 -1.186 3.0E-4|C 0.8315 1.2005 2.0E-4|C 0.0985 -0.1137 -7.0E-4,0-1,1-2,2-1|H 0.5725 1.7736 -0.8941,2-1|H 1.9099 1.0169 -0.0044,2-1|H 0.5789 1.7685 0.8995,2-1',
  'acetyl(amino)cyanamide|C3H5N3O|6452580|3d|12|11|O -2.1637 0.1391 -2.0E-4|N 0.1382 0.5158 1.0E-4|N -0.0687 1.897 -1.0E-4,1-1|N 2.4464 -0.4835 -3.0E-4|C -1.0066 -0.2825 1.0E-4,0-2,1-1|C -0.7279 -1.7662 0,4-1|C 1.3824 -0.0198 3.0E-4,1-1,3-3|H -0.1751 -2.0547 0.8985,5-1|H -1.6786 -2.3089 1.0E-4,5-1|H -0.1753 -2.0545 -0.8987,5-1|H -0.6373 2.1187 0.8166,2-1|H -0.6371 2.1185 -0.8169,2-1',
  'acetyl(methyl)carbamic acid|C4H7NO3|20372690|3d|15|14|O 1.2953 -1.4099 0.4375|O -1.1737 -1.5009 -0.2247|O -2.3848 0.383 -0.0639|N -0.0233 0.4947 0.0783|C 1.1854 -0.2411 0.0566,0-2,3-1|C -0.0256 1.9494 0.2515,3-1|C 2.4058 0.4723 -0.4685,4-1|C -1.2791 -0.1476 -0.0668,1-1,2-2,3-1|H -0.0103 2.4098 -0.7408,5-1|H 0.8551 2.2683 0.8148,5-1|H -0.9301 2.2703 0.7758,5-1|H 2.8919 1.0125 0.3478,6-1|H 2.1375 1.1702 -1.2658,6-1|H 3.1058 -0.2604 -0.8808,6-1|H -2.053 -1.9243 -0.3239,1-1',
  'acetyl(oxido)ammonium|C2H5NO2|21251100|3d|10|9|O 0.8341 -1.2534 -0.1315|O -1.7503 0.1767 -0.4312|N -0.8822 0.0757 0.6001,1-1|C 0.4684 -0.1048 0.0765,0-2,2-1|C 1.33 1.1057 -0.1139,3-1|H -0.9 0.9063 1.2228,2-1|H -1.0999 -0.7238 1.2252,2-1|H 1.7182 1.4305 0.8541,4-1|H 2.1617 0.8627 -0.7805,4-1|H 0.7434 1.9089 -0.5671,4-1',
  'acetyl-(methyleneamino)carbamic acid|C4H6N2O3|21675797|3d|15|14|O 1.3033 -1.7615 -0.2004|O -2.3151 0.3075 0.2197|O -1.4021 -1.7077 -0.1999|N -0.0046 0.1529 0.1512|N -0.0075 1.5081 0.4032,3-1|C 1.2081 -0.5536 0.024,0-2,3-1|C 2.4647 0.2719 0.1989,5-1|C -1.2422 -0.5107 0.0234,1-1,2-2,3-1|C -0.0047 2.2931 -0.6201,4-2|H 2.4334 0.8215 1.1436,6-1|H 3.3356 -0.3902 0.2168,6-1|H 2.5738 0.967 -0.6375,6-1|H -0.0066 3.3843 -0.4762,8-1|H -9.0E-4 1.922 -1.6588,8-1|H -2.0635 1.2293 0.4357,1-1',
  'acetyl-methylimino-oxido-ammonium|C3H6N2O2|18342881|3d|13|12|O -1.3787 1.4259 2.0E-4|O 0.4938 -1.4797 1.0E-4|N 0.3005 -0.2181 -1.0E-4,1-1|N 1.1894 0.694 -1.0E-4,2-2|C -1.0472 0.2395 -2.0E-4,0-2,2-1|C -2.1151 -0.8303 0,4-1|C 2.5574 0.1687 0,3-1|H -2.0261 -1.4468 0.8983,5-1|H -3.1032 -0.3605 -5.0E-4,5-1|H -2.0257 -1.4476 -0.8977,5-1|H 2.7563 -0.429 -0.8959,6-1|H 2.7562 -0.4288 0.8961,6-1|H 3.2584 1.009 0,6-1',
  'acetylcarbamic acid|C3H5NO3|18628727|3d|12|11|O -1.4318 -1.2549 9.0E-4|O 2.2925 0.9213 4.0E-4|O 1.4706 -1.1902 -0.0020|N 0.0061 0.6013 0.0016|C -1.2369 -0.0431 0.0021,0-2,3-1|C -2.3736 0.9447 -0.0026,4-1|C 1.2731 0.021 -3.0E-4,1-1,2-2,3-1|H -0.0118 1.6182 0.0019,3-1|H -2.3332 1.5513 -0.9116,5-1|H -3.3272 0.4102 0.0258,5-1|H -2.3059 1.5944 0.8745,5-1|H 1.9829 1.8516 0.0020,1-1',
  'acetylphosphinous acid|C2H5O2P|18737338|3d|10|9|P 0.9887 0.7506 -0.5004|O 1.974 -0.1168 0.4449,0-1|O -0.5929 -1.3014 -0.1536|C -0.5904 -0.0802 -0.0861,0-1,2-2|C -1.7793 0.7478 0.2952,3-1|H -1.5583 1.3271 1.1955,4-1|H -2.0485 1.4167 -0.5264,4-1|H -2.6285 0.0903 0.5032,4-1|H 0.8356 1.9256 0.2733,0-1|H 2.867 0.2883 0.4708,1-1',
  'acrolein|C3H4O|7847|3d|8|7|O -1.7478 -0.1165 -2.0E-4|C 0.5936 -0.4363 2.0E-4|C -0.6303 0.3856 2.0E-4,0-2,1-1|C 1.7844 0.1672 -2.0E-4,1-2|H 0.4972 -1.5148 3.0E-4,1-1|H -0.4849 1.4788 2.0E-4,2-1|H 2.6939 -0.4243 -2.0E-4,3-1|H 1.8872 1.2469 -4.0E-4,3-1',
  'acrylaldoxime|C3H5NO|145786|3d|10|9|O -2.2751 0.3754 2.0E-4|N -1.1844 -0.498 0,0-1|C 1.2363 -0.4281 1.0E-4|C -0.0977 0.2003 -4.0E-4,1-2,2-1|C 2.321 0.3503 1.0E-4,2-2|H 1.3082 -1.5088 5.0E-4,2-1|H -0.1207 1.3054 -7.0E-4,3-1|H 3.3102 -0.0953 5.0E-4,4-1|H 2.2578 1.4331 -3.0E-4,4-1|H -3.0228 -0.2459 5.0E-4,0-1',
  'acrylamide|C3H5NO|6579|3d|10|9|O -0.6119 -1.2994 1.0E-4|N -1.5884 0.7844 1.0E-4|C -0.5159 -0.0771 -3.0E-4,0-2,1-1|C 0.7845 0.6387 0,2-1|C 1.9318 -0.0466 1.0E-4,3-2|H 0.7929 1.7231 0,3-1|H -1.4856 1.7945 2.0E-4,1-1|H -2.5388 0.4287 4.0E-4,1-1|H 2.8793 0.4821 2.0E-4,4-1|H 1.9647 -1.1304 0,4-1',
  'acrylamidine|C3H6N2|3481477|3d|11|10|N 0.628 1.3558 0|N 1.602 -0.7675 -2.0E-4|C 0.5358 -0.0157 2.0E-4,0-1,1-2|C -0.82 -0.6464 1.0E-4,2-1|C -1.9458 0.0738 -1.0E-4,3-2|H -0.8688 -1.7304 1.0E-4,3-1|H 1.5393 1.8023 -3.0E-4,0-1|H -0.1697 1.9793 1.0E-4,0-1|H -2.9024 -0.4405 -2.0E-4,4-1|H -1.9852 1.1548 0,4-1|H 1.3476 -1.7608 -2.0E-4,1-1',
  'acrylic acid amidino ester|C4H6N2O2|20574196|3d|14|13|O 0.3895 0.6467 1.0E-4|O -0.7643 -1.3769 0|N 2.615 1.0405 -1.0E-4|N 1.8487 -1.1923 0|C -0.7108 -0.1577 1.0E-4,0-1,1-2|C 1.6377 0.0858 0,0-1,2-1,3-2|C -1.8918 0.7353 0,4-1|C -3.1239 0.2185 -1.0E-4,6-2|H -1.7431 1.8095 0,6-1|H 3.598 0.7915 -2.0E-4,2-1|H 2.3851 2.0283 -2.0E-4,2-1|H -3.9877 0.8751 -2.0E-4,7-1|H -3.3083 -0.8501 -1.0E-4,7-1|H 2.8607 -1.3601 -2.0E-4,3-1',
  'acrylic acid amino ester|C3H5NO2|13323808|3d|11|10|O 1.1081 -0.7727 -3.0E-4|O 0.1246 1.3232 0|N 2.3616 -0.0346 -2.0E-4,0-1|C 0.0654 0.1 6.0E-4,0-1,1-2|C -1.2337 -0.6103 6.0E-4,3-1|C -2.426 -0.0057 -6.0E-4,4-2|H -1.1948 -1.6959 0.0014,4-1|H -3.3374 -0.5939 -6.0E-4,5-1|H -2.5218 1.0744 -0.0017,5-1|H 2.8169 -0.4404 0.8161,2-1|H 2.8163 -0.4391 -0.8174,2-1',
  'acrylic acid aminomethyl ester|C4H7NO2|14028970|3d|14|13|O 0.6745 0.4524 -0.0036|O -0.6399 -1.448 0.0024|N 3.0618 0.4846 0.0059|C 1.8674 -0.3483 -0.0060,0-1,2-1|C -0.499 -0.2355 5.0E-4,0-1,1-2|C -1.5969 0.7532 -1.0E-4,4-1|C -2.8679 0.3416 0.0010,5-2|H 1.8738 -0.9791 -0.9017,3-1|H 1.8701 -0.9861 0.8845,3-1|H 3.8887 -0.1091 -0.0444,2-1|H 3.0748 1.0635 -0.8326,2-1|H -1.3569 1.8106 -0.0016,5-1|H -3.6736 1.0683 5.0E-4,6-1|H -3.1409 -0.7079 0.0025,6-1',
  'acrylic acid carbamoyl ester|C4H5NO3|25215664|3d|13|12|O -0.3914 0.6549 -2.0E-4|O 0.7467 -1.3726 -7.0E-4|O -1.8484 -1.1453 7.0E-4|N -2.6056 1.0191 -3.0E-4|C 0.7062 -0.1526 -8.0E-4,0-1,1-2|C 1.893 0.7313 0,4-1|C -1.6215 0.06 5.0E-4,0-1,2-2,3-1|C 3.1211 0.2052 8.0E-4,5-2|H 1.752 1.8065 -2.0E-4,5-1|H -3.5884 0.7677 -3.0E-4,3-1|H -2.3794 2.008 -9.0E-4,3-1|H 3.9899 0.8551 0.0013,7-1|H 3.2972 -0.8648 0.0010,7-1',
  'acrylic acid carboxy ester|C4H4O4|18464050|3d|12|11|O -0.4169 -0.6675 -8.0E-4|O -2.5947 -1.0118 6.0E-4|O 0.7346 1.3455 -3.0E-4|O -1.8743 1.1433 6.0E-4|C 0.6901 0.1224 -8.0E-4,0-1,2-2|C 1.928 -0.6911 -2.0E-4,4-1|C -1.6326 -0.0545 -1.0E-4,0-1,1-1,3-2|C 3.1659 -0.1864 0.0011,5-2|H 1.8007 -1.77 -9.0E-4,5-1|H 4.0259 -0.8475 0.0015,7-1|H 3.3499 0.8822 0.0017,7-1|H -3.496 -0.6246 0.0015,1-1',
  'acrylic acid chloro ester|C3H3ClO2|11491920|3d|9|8|Cl -2.5563 0.0615 1.0E-4|O -1.0342 0.7621 -1.0E-4,0-1|O -0.0802 -1.3499 -1.0E-4|C 1.2509 0.6449 -1.0E-4|C -0.0079 -0.1309 1.0E-4,1-1,2-2,3-1|C 2.4277 0.0122 1.0E-4,3-2|H 1.2049 1.7283 -4.0E-4,3-1|H 3.3505 0.5828 0,5-1|H 2.5085 -1.0692 4.0E-4,5-1',
  'acrylic acid cyano ester|C4H3NO2|9942124|3d|10|9|O 0.5911 -0.7754 0|O -0.3306 1.3488 -2.0E-4|N 2.9003 0.1626 2.0E-4|C -1.6964 -0.6245 -3.0E-4|C -0.4251 0.1309 -2.0E-4,0-1,1-2,3-1|C -2.8626 0.0275 5.0E-4,3-2|C 1.8234 -0.2699 0,0-1,2-3|H -1.6677 -1.7084 -0.0010,3-1|H -3.7948 -0.5278 5.0E-4,5-1|H -2.9256 1.1101 0.0012,5-1',
  'acrylic acid diaminomethyl ester|C4H8N2O2|19795397|3d|16|15|O -0.3575 0.5682 -0.1336|O 0.834 -1.2497 0.6552|N -2.6479 0.9975 0.3608|N -2.0642 -0.9958 -0.7917|C -1.6241 -0.0326 0.2123,0-1,2-1,3-1|C 0.7687 -0.1442 0.1417,0-1,1-2|C 1.9249 0.6635 -0.2987,5-1|C 3.1662 0.1932 -0.146,6-2|H -1.5277 -0.5397 1.1795,4-1|H -2.3311 1.685 1.0432,2-1|H -2.7422 1.4979 -0.5217,2-1|H -2.9429 -1.415 -0.4906,3-1|H -1.3888 -1.7568 -0.8474,3-1|H 1.7519 1.6366 -0.7444,6-1|H 4.0149 0.7867 -0.4696,7-1|H 3.3726 -0.7754 0.2957,7-1',
  'acrylic acid dihydroxymethyl ester|C4H6O4|20212671|3d|14|13|O 0.3155 0.9047 0.0017|O 2.0473 -0.2434 1.1774|O 2.0471 -0.24 -1.1788|O -0.448 -1.2774 -0.0010|C 1.6933 0.477 3.0E-4,0-1,1-1,2-1|C -0.6323 -0.0707 8.0E-4,0-1,3-2|C -1.9531 0.5916 9.0E-4,5-1|C -3.0699 -0.1418 -0.0011,6-2|H 2.2926 1.3915 0.0016,4-1|H -2.0019 1.6747 0.0026,6-1|H 1.5648 -1.0865 1.1485,1-1|H 1.5645 -1.083 -1.1524,2-1|H -4.0392 0.3457 -0.0011,7-1|H -3.0553 -1.2261 -0.0029,7-1',
  'acrylic acid formyl ester|C4H4O3|18761393|3d|11|10|O -0.613 0.9359 -2.0E-4|O 0.1211 -1.2685 -3.0E-4|O -2.3025 -0.5888 3.0E-4|C 0.3138 -0.0629 -4.0E-4,0-1,1-2|C 1.6463 0.5803 0,3-1|C 2.7525 -0.1689 4.0E-4,4-2|C -1.9182 0.573 2.0E-4,0-1,2-2|H 1.7114 1.6627 -1.0E-4,4-1|H 3.7287 0.3047 7.0E-4,5-1|H 2.7228 -1.253 5.0E-4,5-1|H -2.5627 1.4639 2.0E-4,6-1',
  'acrylic acid isocyano ester|C4H3NO2|20037416|3d|10|9|O -0.5425 0.8748 -1.0E-4|O 0.2568 -1.2991 0|N -1.8258 0.2578 0,0-1|C 1.73 0.5945 2.0E-4|C 0.4194 -0.0889 3.0E-4,0-1,1-2,3-1|C 2.8584 -0.1207 -3.0E-4,3-2|C -2.8962 -0.2185 -1.0E-4,2-3|H 1.7616 1.6783 5.0E-4,3-1|H 3.8198 0.3824 -4.0E-4,5-1|H 2.8616 -1.2051 -6.0E-4,5-1',
  'acrylic acid methyl ester|C4H6O2|7294|3d|12|11|O 1.0878 -0.7133 -5.0E-4|O 0.088 1.3699 -1.0E-4|C 2.3837 -0.1052 7.0E-4,0-1|C 0.0368 0.1501 -7.0E-4,0-1,1-2|C -1.2029 -0.6539 1.0E-4,3-1|C -2.3934 -0.0477 5.0E-4,4-2|H 3.133 -0.9013 8.0E-4,2-1|H 2.5161 0.5021 0.9013,2-1|H 2.5173 0.5031 -0.8989,2-1|H -1.132 -1.7358 2.0E-4,4-1|H -3.3033 -0.6387 9.0E-4,5-1|H -2.4982 1.0316 3.0E-4,5-1',
  'acrylic acid methylamino ester|C4H7NO2|21691039|3d|14|13|O 0.6819 0.5145 -0.1021|O -0.5748 -1.4307 0.0452|N 1.8298 -0.3815 -0.1071,0-1|C 2.9743 0.4825 0.1413,2-1|C -0.4656 -0.2159 -0.0182,0-1,1-2|C -1.5945 0.7395 -0.0169,4-1|C -2.8511 0.2916 0.0576,5-2|H 2.924 0.912 1.1468,3-1|H 3.0308 1.2952 -0.5903,3-1|H 3.897 -0.1013 0.072,3-1|H 1.8499 -0.6634 -1.0875,2-1|H -1.3883 1.8024 -0.0771,5-1|H -3.6782 0.9937 0.0584,6-1|H -3.0912 -0.7641 0.1188,6-1',
  'acrylic acid methylol ester|C4H6O3|11217233|3d|13|12|O 0.606 0.8993 0.0929|O 2.4082 -0.4835 -0.5943|O -0.1931 -1.2516 0.3679|C 1.9481 0.4655 0.3557,0-1,1-1|C -0.353 -0.0644 0.1332,0-1,2-2|C -1.6482 0.5814 -0.1641,4-1|C -2.768 -0.1468 -0.1913,5-2|H 2.5937 1.3459 0.2917,3-1|H 2.0264 0.059 1.3704,3-1|H -1.6758 1.6478 -0.3585,5-1|H 2.1497 -1.3629 -0.2705,1-1|H -3.7189 0.3279 -0.4098,6-1|H -2.774 -1.2145 -0.0014,6-1',
  'acrylic acid nitro ester|C3H3NO4|22400648|3d|11|10|O 0.3947 -0.6903 4.0E-4|O -0.7291 1.3578 -6.0E-4|O 1.6623 1.117 4.0E-4|O 2.6655 -0.8701 -9.0E-4|N 1.6924 -0.1148 3.0E-4,0-1,2-1,3-2|C -0.69 0.138 5.0E-4,0-1,1-2|C -1.8859 -0.7366 6.0E-4,5-1|C -3.11 -0.201 -7.0E-4,6-2|H -1.7542 -1.8131 0.0016,6-1|H -3.9837 -0.8445 -6.0E-4,7-1|H -3.2782 0.8703 -0.0017,7-1',
  'acrylic acid ureido ester|C4H6N2O3|21976159|3d|15|14|O 0.1117 -0.4054 6.0E-4|O -2.4178 -1.3548 -0.0013|O 1.4561 1.4763 -9.0E-4|N -0.9922 0.4651 1.0E-4,0-1|N -3.2599 0.7798 3.0E-4|C -2.2279 -0.1393 0.0010,1-2,3-1,4-1|C 1.2958 0.266 -3.0E-4,0-1,2-2|C 2.3785 -0.7398 4.0E-4,6-1|C 3.6557 -0.3479 2.0E-4,7-2|H -0.822 1.4645 0.0013,3-1|H 2.1222 -1.7934 9.0E-4,7-1|H -3.0807 1.7784 0.0016,4-1|H -4.2298 0.4825 -5.0E-4,4-1|H 4.4501 -1.0868 7.0E-4,8-1|H 3.9449 0.6973 -3.0E-4,8-1',
  'acrylic acid|C3H4O2|6581|3d|9|8|O -1.5601 -0.8029 -3.0E-4|O -0.6543 1.2846 1.0E-4|C 0.7867 -0.5993 6.0E-4|C -0.5281 0.0687 1.0E-4,0-1,1-2,2-1|C 1.9558 0.0489 -4.0E-4,2-2|H 0.784 -1.6853 0.0016,2-1|H 2.8883 -0.5054 -1.0E-4,4-1|H 2.0117 1.1318 -0.0015,4-1|H -2.4282 -0.346 -7.0E-4,0-1',
  'acrylimidoyl chloride|C3H4ClN|18372387|3d|9|8|Cl 0.964 -1.5099 -1.0E-4|N 1.4468 1.01 -1.0E-4|C -0.9286 0.5983 -3.0E-4|C 0.483 0.1457 3.0E-4,0-1,1-2,2-1|C -1.9653 -0.244 1.0E-4,2-2|H -1.1018 1.6698 -9.0E-4,2-1|H -2.9775 0.1476 -3.0E-4,4-1|H -1.8539 -1.3216 9.0E-4,4-1|H 2.3409 0.5065 0,1-1',
  'acrylohydrazide|C3H6N2O|12324868|3d|12|11|O -0.0349 -1.3603 1.0E-4|N -1.154 0.6782 -1.0E-4|N -2.4043 0.0917 0,1-1|C -0.0356 -0.1332 -1.0E-4,0-2,1-1|C 1.2192 0.6658 3.0E-4,3-1|C 2.4095 0.0577 -2.0E-4,4-2|H -1.1053 1.6925 -1.0E-4,1-1|H 1.158 1.7487 8.0E-4,4-1|H -2.8998 0.453 0.814,2-1|H -2.8999 0.4527 -0.8141,2-1|H 3.3199 0.648 1.0E-4,5-1|H 2.5143 -1.0214 -8.0E-4,5-1',
  'acrylonitrile oxide|C3H3NO|19742582|3d|8|7|O -2.5106 -0.2183 -2.0E-4|N -1.1166 0.0297 2.0E-4,0-1|C 1.3761 0.4778 -1.0E-4|C 2.2715 -0.5141 0,2-2|C -0.0203 0.2248 1.0E-4,1-3,2-1|H 1.7129 1.5089 -5.0E-4,2-1|H 3.3334 -0.2921 -3.0E-4,3-1|H 1.9736 -1.5575 3.0E-4,3-1',
  'acrylonitrile|C3H3N|7855|3d|7|6|N -1.7665 -0.2148 0|C 0.7119 0.5015 0|C 1.7057 -0.3917 0,1-2|C -0.6511 0.105 0,0-3,1-1|H 0.94 1.5621 0,1-1|H 2.7387 -0.0602 0,2-1|H 1.5184 -1.4606 0,2-1',
  'acryloyl chloride|C3H3ClO|13140|3d|8|7|Cl 1.97 0.7074 1.0E-4|O 0.3568 -1.3848 0|C -0.7776 0.6914 -1.0E-4|C 0.4479 -0.1595 -2.0E-4,0-1,1-2,2-1|C -1.9971 0.1454 1.0E-4,2-2|H -0.6561 1.7688 -1.0E-4,2-1|H -2.8759 0.7818 2.0E-4,4-1|H -2.1575 -0.9269 2.0E-4,4-1',
  'acryloylcarbamic acid|C4H5NO3|21707751|3d|13|12|O 2.6731 1.0129 0.0034|O -0.8278 -1.3346 -0.0139|O 1.9734 -1.1397 0.0234|N 0.4381 0.6209 -0.0212|C -0.7446 -0.1081 -0.0286,1-2,3-1|C -1.9918 0.7035 0.0162,4-1|C 1.7052 0.056 0.0041,0-1,2-2,3-1|C -3.2256 0.1891 0.0166,5-2|H 0.3885 1.6363 -0.0252,3-1|H -1.8753 1.7832 0.0455,5-1|H -4.0901 0.8436 0.0482,7-1|H -3.404 -0.88 -0.0145,7-1|H 3.5726 0.6218 0.0205,0-1',
  'allene|C3H4|10037|3d|7|6|C 1.2981 2.0E-4 0|C -1.2981 2.0E-4 0|C 0 -3.0E-4 0,0-2,1-2|H 1.8504 -0.9289 -0.08,0-1|H 1.8498 0.9294 0.0812,0-1|H -1.8505 -0.9289 -0.0793,1-1|H -1.8498 0.9296 0.0793,1-1',
  'allophanic acid|C2H4N2O3|150833|3d|11|10|O -2.2955 -0.8905 -4.0E-4|O 1.4673 1.2194 -2.0E-4|O -1.4397 1.2075 0|N -0.0050 -0.6084 4.0E-4|N 2.2775 -0.9296 -1.0E-4|C 1.2575 0.0084 1.0E-4,1-2,3-1,4-1|C -1.262 -0.0067 3.0E-4,0-1,2-2,3-1|H -0.0053 -1.6248 4.0E-4,3-1|H 3.2513 -0.6451 -5.0E-4,4-1|H 2.0874 -1.926 1.0E-4,4-1|H -3.1647 -0.4358 -9.0E-4,0-1',
  'allyl(bromo)amine|C3H6BrN|19789975|3d|11|10|Br -2.722 -0.1625 -0.1607|N -0.9971 0.528 -0.03,0-1|C 0.0010 -0.4817 0.2198,1-1|C 1.3311 0.1824 0.3769,2-1|C 2.387 -0.0662 -0.406,3-2|H -0.2174 -1.0235 1.148,2-1|H 0.026 -1.2167 -0.5941,2-1|H 1.4459 0.8991 1.187,3-1|H -0.7715 1.0327 -0.8871,1-1|H 3.3288 0.444 -0.2361,4-1|H 2.333 -0.7759 -1.2241,4-1',
  'allyl(chloro)amine|C3H6ClN|12815214|3d|11|10|Cl -2.6494 -0.1967 0.15|N -1.05 0.5367 0.0649,0-1|C -0.0139 -0.4432 -0.2445,1-1|C 1.3326 0.1999 -0.3737,2-1|C 2.3807 -0.0967 0.4033,3-2|H -0.2422 -0.935 -1.1978,2-1|H 0.0042 -1.2226 0.5274,2-1|H 1.4598 0.9466 -1.1538,3-1|H -0.8321 0.9894 0.9523,1-1|H 3.332 0.4028 0.2561,4-1|H 2.3105 -0.8357 1.1937,4-1',
  'allyl(dibromo)amine|C3H5Br2N|19789972|3d|11|10|Br -2.5344 0.7589 -0.0836|Br -0.8746 -1.7927 -0.0626|N -0.8599 0.0355 0.3054,0-1,1-1|C 0.2217 0.7336 -0.3436,2-1|C 1.4952 0.4275 0.3769,3-1|C 2.552 -0.1629 -0.1925,4-2|H 0.2859 0.5046 -1.4157,3-1|H 0.0836 1.8206 -0.2688,3-1|H 1.5665 0.7157 1.4233,4-1|H 3.4514 -0.3528 0.3831,5-1|H 2.54 -0.4659 -1.2336,5-1',
  'allyl(iminomethylene)amine|C4H6N2|17821297|3d|12|11|N 0.5792 0.549 -0.0808|N 2.7632 -0.3103 -0.1057|C -0.4388 -0.3816 0.4087,0-1|C -1.7877 0.2539 0.3091,2-1|C -2.7867 -0.2269 -0.4394,3-2|C 1.6709 0.1158 -0.0919,0-2,1-2|H -0.2543 -0.631 1.4622,2-1|H -0.4125 -1.3204 -0.1616,2-1|H -1.9611 1.1553 0.8914,3-1|H -3.7457 0.2789 -0.4653,4-1|H -2.6688 -1.1248 -1.0356,4-1|H 2.7925 -1.2784 0.2326,1-1',
  'allyl(methanidyl)ammonium|C4H9N|20723401|3d|14|13|N -1.1503 -0.4979 -0.0126|C -0.0552 0.4843 0.1977,0-1|C 1.2744 -0.1642 0.4008,1-1|C -2.3941 0.1589 -0.1797,0-1|C 2.3251 0.0188 -0.4062,2-2|H -0.044 1.1529 -0.6722,1-1|H -0.3061 1.072 1.0891,1-1|H -1.1989 -1.1466 0.7859,0-1|H -0.9452 -1.0801 -0.837,0-1|H 1.3874 -0.8159 1.2633,2-1|H -3.0185 0.3621 0.682,3-1|H -2.7312 0.4346 -1.1716,3-1|H 3.2672 -0.4784 -0.2024,4-1|H 2.2668 0.6613 -1.2777,4-1',
  'allyl(methoxy)amine|C4H9NO|20485967|3d|15|14|O 1.2191 0.3471 0.41|N 0.7402 -0.9071 -0.1546,0-1|C -0.6458 -1.0016 0.2788,1-1|C -1.5198 -0.0292 -0.452,2-1|C 2.4473 0.6659 -0.2296,0-1|C -2.241 0.9249 0.1474,3-2|H -0.7204 -0.8755 1.3662,2-1|H -1.0085 -2.0121 0.058,2-1|H 1.2878 -1.5783 0.385,1-1|H -1.5732 -0.1165 -1.5346,3-1|H 2.8096 1.614 0.1774,4-1|H 2.3009 0.7852 -1.3082,4-1|H 3.1983 -0.1058 -0.0312,4-1|H -2.859 1.5963 -0.4388,5-1|H -2.2279 1.0537 1.224,5-1',
  'allyl(methyl)amine|C4H9N|69391|3d|14|13|N -1.124 0.4961 -0.0488|C -0.0626 -0.4637 0.2371,0-1|C -2.4106 -0.1744 -0.1676,0-1|C 1.2683 0.2098 0.3731,1-1|C 2.3287 -0.0677 -0.3938,3-2|H -0.0241 -1.2278 -0.5496,1-1|H -0.2731 -0.9787 1.1824,1-1|H -0.9211 0.9722 -0.928,0-1|H -2.4121 -0.9021 -0.9857,2-1|H -3.1893 0.566 -0.3756,2-1|H -2.681 -0.6821 0.764,2-1|H 1.374 0.9611 1.1519,3-1|H 3.268 0.4526 -0.241,4-1|H 2.2812 -0.8114 -1.1816,4-1',
  'allyl(methyl)phosphine|C4H9P|23600132|3d|14|13|P 1.146 -0.7326 0.0542|C -0.071 0.6294 0.1878,0-1|C 2.6769 0.2452 -0.2061,0-1|C -1.353 -0.1076 0.3987,1-1|C -2.3988 -0.0344 -0.4345,3-2|H -0.0832 1.2504 -0.7131,1-1|H 0.1367 1.2684 1.0512,1-1|H 0.9022 -1.0981 -1.2913,0-1|H 2.9461 0.79 0.7033,2-1|H 2.5507 0.9672 -1.018,2-1|H 3.5076 -0.417 -0.4661,2-1|H -1.4734 -0.6906 1.3106,3-1|H -3.3163 -0.5687 -0.2128,4-1|H -2.3588 0.5534 -1.345,4-1',
  'allyl(methyl)phosphinous acid|C4H9OP|15197378|3d|15|14|P 1.013 -0.0604 -0.6036|O 0.8896 -1.4821 0.1588,0-1|C -0.3057 0.854 0.2873,0-1|C 2.4873 0.6044 0.2652,0-1|C -1.546 0.3539 -0.378,2-1|C -2.5382 -0.2697 0.2703,4-2|H -0.211 1.9327 0.1302,2-1|H -0.2914 0.6565 1.3638,2-1|H 2.6401 1.6563 0.0072,3-1|H 3.3832 0.0498 -0.029,3-1|H 2.3816 0.5297 1.3516,3-1|H -1.688 0.5605 -1.4379,4-1|H 1.5984 -2.093 -0.1359,1-1|H -3.4304 -0.5825 -0.261,5-1|H -2.4779 -0.479 1.3325,5-1',
  'allyl(methylene)amine|C4H7N|12048189|3d|12|11|N 1.1424 0.4016 0.1585|C 0.0717 -0.5861 0.0194,0-1|C -1.2289 0.0233 0.4326,1-1|C -2.2797 0.1657 -0.3826,2-2|C 2.2945 -0.0045 -0.228,0-2|H 0.2702 -1.449 0.6669,1-1|H 0.0192 -0.9474 -1.0155,1-1|H -1.3198 0.3593 1.4624,2-1|H -3.1992 0.6124 -0.0201,3-1|H -2.244 -0.1566 -1.4173,3-1|H 3.1653 0.6661 -0.1638,4-1|H 2.4763 -1.0147 -0.6322,4-1',
  'allyl(nitrosomethyl)amine|C4H8N2O|23618322|3d|15|14|O -3.224 -0.6599 -0.1985|N -0.0143 0.1213 0.3655|N -2.4823 0.1235 0.4052,0-2|C 1.1636 0.4784 -0.4185,1-1|C -1.2393 0.4335 -0.364,1-1,2-1|C 2.4306 0.1783 0.3217,3-1|C 3.3656 -0.6751 -0.1115,5-2|H 1.1527 1.553 -0.6377,3-1|H 1.1504 -0.0506 -1.3797,3-1|H 0.0062 -0.88 0.5623,1-1|H -1.2768 -0.1089 -1.3162,4-1|H -1.2963 1.5074 -0.5734,4-1|H 2.5965 0.6955 1.2637,5-1|H 4.2647 -0.8461 0.4705,6-1|H 3.2533 -1.2149 -1.0452,6-1',
  'allyl(oxido)ammonium|C3H7NO|19030947|3d|12|11|O -1.5861 -0.9262 0.0464|N -1.3969 0.399 -0.145,0-1|C -0.0718 0.8469 0.3378,1-1|C 1.0676 0.2344 -0.403,2-1|C 1.9872 -0.5541 0.1638,3-2|H -0.0607 0.6252 1.4102,2-1|H -0.0768 1.9325 0.1997,2-1|H -1.4826 0.675 -1.1427,1-1|H -2.1128 0.9679 0.3468,1-1|H 1.1487 0.4506 -1.4649,3-1|H 2.7952 -0.9693 -0.4284,4-1|H 1.9514 -0.7987 1.2196,4-1',
  'allylamine|C3H7N|7853|3d|11|10|N -1.7404 -0.3827 -0.071|C -0.6366 0.5713 -0.1043,0-1|C 0.6246 -0.025 0.4408,1-1|C 1.7524 -0.1636 -0.2655,2-2|H -0.9017 1.4404 0.5078,1-1|H -0.4997 0.9294 -1.1309,1-1|H 0.617 -0.3558 1.4765,2-1|H -1.5667 -1.1269 -0.7461,0-1|H -2.5935 0.0809 -0.382,0-1|H 2.6348 -0.6007 0.189,3-1|H 1.8162 0.1527 -1.3007,3-1',
  'allylboron|C3H5B|10964390|2d|9|8|C 2.866 -0.25|C 3.732 0.25,0-1|C 4.5981 -0.25,1-2|B 2.0 0.25,0-1|H 2.4675 -0.7249,0-1|H 3.2646 -0.7249,0-1|H 3.732 0.87,1-1|H 4.5981 -0.87,2-1|H 5.135 0.06,2-1',
  'allylcarbamic acid|C4H7NO2|10347599|3d|14|13|O -2.4607 0.2477 0.5872|O -1.1598 -1.2904 -0.4507|N -0.4044 0.8847 -0.092|C 0.898 0.7698 -0.6845,2-1|C 1.8729 0.3402 0.3607,3-1|C -1.3156 -0.1516 -0.0273,0-1,1-2,2-1|C 2.5696 -0.8006 0.3067,4-2|H 0.8551 0.0641 -1.5212,3-1|H 1.1777 1.7529 -1.0754,3-1|H -0.6704 1.7765 0.315,2-1|H 2.0307 1.0049 1.2065,4-1|H 3.2692 -1.0548 1.0954,6-1|H 2.4553 -1.4968 -0.5168,6-1|H -3.1184 -0.4781 0.6409,0-1',
  'allylcyanamide|C4H6N2|12295222|3d|12|11|N -0.6218 0.8974 0.2401|N -2.3978 -0.8407 -0.0866|C 0.6753 0.8857 -0.4672,0-1|C 1.6562 0.102 0.3419,2-1|C 2.2634 -1.0081 -0.0922,3-2|C -1.5754 -0.0363 0.0639,0-1,1-3|H 0.5502 0.4758 -1.4758,2-1|H 1.0277 1.9175 -0.5682,2-1|H 1.8956 0.4694 1.3368,3-1|H -0.6321 1.5149 1.0633,0-1|H 2.9724 -1.5299 0.5414,4-1|H 2.066 -1.4144 -1.078,4-1',
  'allylhydrazine|C3H8N2|81921|3d|13|12|N -1.0891 0.4987 -0.0142|N -2.3556 -0.1389 0.2032,0-1|C -0.0824 -0.5075 -0.2003,0-1|C 1.2391 0.1564 -0.4013,2-1|C 2.2879 -0.0086 0.4126,3-2|H -0.0404 -1.1917 0.6575,2-1|H -0.2964 -1.1136 -1.0896,2-1|H -0.8734 1.068 0.8041,0-1|H 1.3546 0.8022 -1.2687,3-1|H -2.3464 -0.6075 1.1089,1-1|H -3.0753 0.5798 0.2687,1-1|H 3.2253 0.4976 0.2095,4-1|H 2.2328 -0.6446 1.2892,4-1',
  'allylidene(methyl)amine|C4H7N|15361483|3d|12|11|N -1.1593 0.4704 0.0021|C -2.3762 -0.336 -0.0010,0-1|C -0.0713 -0.2178 -2.0E-4,0-2|C 1.2568 0.4248 -0.0022,2-1|C 2.3501 -0.3415 0.0012,3-2|H -2.2872 -1.2304 -0.6278,1-1|H -3.2005 0.2623 -0.4013,1-1|H -2.6387 -0.634 1.0189,1-1|H -0.0787 -1.3229 0.0039,2-1|H 1.3171 1.5062 -0.0058,3-1|H 3.3342 0.1151 2.0E-4,4-1|H 2.2988 -1.4249 0.0051,4-1',
  'allylideneamine|C3H5N|144586|3d|9|8|N -1.8083 0.1061 0|C 0.6168 0.4412 0|C -0.6111 -0.3754 0,0-2,1-1|C 1.8027 -0.1718 0,1-2|H 0.5287 1.5204 -1.0E-4,1-1|H -0.4742 -1.4705 0,2-1|H 2.7167 0.4125 0,3-1|H 1.8972 -1.2524 0,3-1|H -2.486 -0.6644 0,0-1',
  'allylidenephosphine|C3H5P|14915858|3d|9|8|P 2.0817 -0.1421 2.0E-4|C -0.6768 -0.4333 -2.0E-4|C 0.4892 0.4584 -2.0E-4,0-2,1-1|C -1.8941 0.117 2.0E-4,1-2|H -0.5487 -1.5093 -4.0E-4,1-1|H 0.317 1.546 -2.0E-4,2-1|H -2.7761 -0.5148 2.0E-4,3-1|H -2.0465 1.191 4.0E-4,3-1|H 2.724 1.1279 1.0E-4,0-1',
  'allylidenesilicon|C3H4Si|10844332|2d|8|7|Si 2.0 0.56|C 3.732 0.56|C 2.866 0.06,0-2,1-1|C 4.5981 0.06,1-2|H 3.732 1.18,1-1|H 2.866 -0.56,2-1|H 4.5981 -0.56,3-1|H 5.135 0.37,3-1',
  'allyloxy(methyl)amine|C4H9NO|14895679|3d|15|14|O 0.5603 -0.2584 -0.1671|N 1.7601 0.4902 0.1811,0-1|C -0.5452 0.6287 -0.0653,0-1|C -1.7908 -0.1146 -0.4177,2-1|C 2.8427 -0.4743 0.0559,1-1|C -2.8272 -0.2716 0.413,3-2|H -0.6006 1.0355 0.9521,2-1|H -0.4226 1.4609 -0.7693,2-1|H 1.8283 1.1371 -0.6054,1-1|H -1.8508 -0.5462 -1.4133,3-1|H 3.8013 0.0259 0.2227,4-1|H 2.8648 -0.9271 -0.9408,4-1|H 2.7437 -1.2668 0.8044,4-1|H -3.7065 -0.8216 0.0959,5-1|H -2.819 0.1408 1.4159,5-1',
  'allyloxycarbamic acid|C4H7NO3|22372576|3d|15|14|O 0.3123 -0.2078 0.1585|O -3.0698 0.7537 -0.1805|O -2.1703 -1.3183 0.0092|N -0.8433 0.5809 0.0159,0-1|C 1.4411 0.654 0.2062,0-1|C 2.6724 -0.1761 0.3576,4-1|C -2.0235 -0.1033 -0.0462,1-1,2-2,3-1|C 3.6813 -0.183 -0.5206,5-2|H 1.4818 1.2602 -0.7072,4-1|H 1.3567 1.3248 1.0697,4-1|H 2.7456 -0.8058 1.2405,5-1|H -0.7474 1.5891 -0.0304,3-1|H 4.5516 -0.8078 -0.3521,7-1|H 3.6591 0.4281 -1.4161,7-1|H -3.9272 0.2791 -0.2259,1-1',
  'allyloxyhydrazine|C3H8N2O|21942104|3d|14|13|O -0.5458 0.1744 -0.3363|N -1.7683 -0.4231 0.18,0-1|N -2.8516 0.4916 0.0819,1-1|C 0.5442 -0.6202 0.1091,0-1|C 1.8128 -0.0274 -0.4081,3-1|C 2.8086 0.4045 0.3734,4-2|H 0.5458 -0.665 1.2053,3-1|H 0.4455 -1.6398 -0.283,3-1|H 1.9259 0.049 -1.4864,4-1|H -1.9213 -1.1601 -0.5084,1-1|H 3.7078 0.8241 -0.0645,5-1|H 2.7471 0.349 1.4546,5-1|H -3.7007 0.0368 0.4144,2-1|H -2.6828 1.2718 0.7152,2-1',
  'allyloxymethanediol|C4H8O3|25021216|3d|15|14|O -0.2109 -0.1556 0.7199|O -1.8403 1.32 -0.2246|O -2.1428 -1.0134 -0.3969|C 0.6585 -0.2057 -0.4026,0-1|C -1.5809 0.0504 0.3654,0-1,1-1,2-1|C 2.054 -0.4228 0.0808,3-1|C 3.0625 0.4272 -0.1421,5-2|H 0.3766 -1.0404 -1.0539,3-1|H 0.5788 0.7249 -0.9759,3-1|H -2.1124 0.0488 1.3244,4-1|H 2.2527 -1.3315 0.6429,5-1|H -2.4176 1.8159 0.3803,1-1|H -2.8387 -1.428 0.1407,2-1|H 4.0562 0.2108 0.2346,6-1|H 2.918 1.3465 -0.6987,6-1',
  'allyloxymethanol|C4H8O2|19983446|3d|14|13|O -0.5541 0.6008 -0.4047|O -2.3417 -0.9125 -0.0281|C 0.3867 0.1479 0.5584,0-1|C -1.899 0.4357 0.0344,0-1,1-1|C 1.7631 0.3569 0.0197,2-1|C 2.645 -0.6288 -0.1797,4-2|H 0.276 0.7269 1.4824,2-1|H 0.205 -0.909 0.7858,2-1|H -2.5441 1.0409 -0.6105,3-1|H -2.0178 0.8033 1.0595,3-1|H 2.0577 1.3758 -0.2177,4-1|H 3.6322 -0.4111 -0.5726,5-1|H 2.4019 -1.6619 0.0425,5-1|H -2.6535 -1.0704 -0.9353,1-1',
  'allyloxyphosphine|C3H7OP|23382018|3d|12|11|P -2.5467 -0.086 0.2042|O -1.0406 0.4565 -0.0561,0-1|C -0.0297 -0.5357 -0.1631,1-1|C 1.2809 0.1384 -0.3996,2-1|C 2.3361 0.0268 0.4146,3-2|H 0.0054 -1.1434 0.751,2-1|H -0.2368 -1.1974 -1.0143,2-1|H 1.3744 0.7507 -1.2927,3-1|H 3.2632 0.5409 0.1854,4-1|H 2.2966 -0.573 1.3171,4-1|H -2.4065 -0.4219 1.5718,0-1|H -3.1662 1.161 0.4549,0-1',
  'allyloxyurea|C4H8N2O2|14775875|3d|16|15|O -0.3153 -0.2023 -0.1589|O 2.1361 -1.3266 -0.0116|N 0.8398 0.5882 -0.0171,0-1|N 3.1155 0.7393 0.1835|C -1.445 0.6583 -0.2061,0-1|C -2.6756 -0.1732 -0.3565,4-1|C 2.0283 -0.1023 0.0445,1-2,2-1,3-1|C -3.6838 -0.1813 0.5223,5-2|H -1.4858 1.2645 0.7073,4-1|H -1.362 1.3291 -1.0696,4-1|H -2.7487 -0.803 -1.2393,5-1|H 0.7428 1.5963 0.0272,2-1|H -4.5535 -0.8072 0.3544,7-1|H -3.6617 0.4298 1.4178,7-1|H 4.0599 0.3739 0.2439,3-1|H 3.0041 1.7466 0.228,3-1',
  'allylperoxymethanol|C4H8O3|22967262|3d|15|14|O -0.0357 0.1141 0.4692|O 1.1907 -0.4711 -0.059,0-1|O 3.4589 0.055 -0.3167|C -1.0922 -0.6076 -0.1469,0-1|C -2.3936 -0.0659 0.3443,3-1|C 2.1994 0.5065 0.1589,1-1,2-1|C -3.3275 0.469 -0.4498,4-2|H -1.003 -0.5187 -1.2356,3-1|H -1.0137 -1.6659 0.1255,3-1|H -2.5857 -0.1184 1.4128,4-1|H 2.2933 0.6932 1.2331,5-1|H 1.9383 1.4416 -0.3482,5-1|H -4.2552 0.8437 -0.0312,6-1|H -3.1863 0.543 -1.5224,6-1|H 3.501 0.2705 -1.2638,2-1',
  'allylphosphine|C3H7P|534107|3d|11|10|P -1.8771 -0.4675 0.0605|C -0.5164 0.7571 0.1163,0-1|C 0.6354 -0.0203 -0.4314,1-1|C 1.7582 -0.2693 0.2546,2-2|H -0.342 1.1026 1.1395,1-1|H -0.73 1.6236 -0.5157,1-1|H 0.5923 -0.353 -1.4675,2-1|H -2.0772 -0.4684 -1.3408,0-1|H -2.9381 0.4244 0.3451,0-1|H 2.5748 -0.8134 -0.2073,3-1|H 1.8818 0.061 1.2801,3-1',
  'allylphosphonous acid|C3H7O2P|44471343|3d|13|12|P -1.0469 -0.0054 -0.5773|O -0.9489 -1.4492 0.1474,0-1|O -2.3113 0.58 0.2461,0-1|C 0.2955 0.852 0.3267,0-1|C 1.5185 0.3571 -0.3736,3-1|C 2.493 -0.3346 0.2307,4-2|H 0.2918 0.6156 1.3954,3-1|H 0.2181 1.9375 0.2127,3-1|H 1.6615 0.6223 -1.4202,4-1|H 3.3735 -0.6417 -0.3232,5-1|H 2.43 -0.6058 1.2787,5-1|H -1.7119 -2.0111 -0.1061,1-1|H -3.1311 0.1017 -0.0014,2-1',
  'allylsilane|C3H8Si|140349|3d|12|11|Si -2.0377 0.4029 -0.0364|C -0.5049 -0.6564 -0.1492,0-1|C 0.7221 -0.0254 0.4437,1-1|C 1.8205 0.279 -0.2581,2-2|H -0.6878 -1.6028 0.373,1-1|H -0.3336 -0.913 -1.2014,1-1|H -1.8396 1.675 -0.7771,0-1|H -2.3447 0.7155 1.3828,0-1|H -3.1952 -0.3161 -0.6264,0-1|H 0.7241 0.1701 1.5138,2-1|H 2.6803 0.7219 0.2326,3-1|H 1.882 0.0946 -1.3249,3-1',
  'allylsilicon|C3H5Si|6327353|2d|9|8|Si 2.0 0.25|C 2.866 -0.25,0-1|C 3.732 0.25,1-1|C 4.5981 -0.25,2-2|H 2.4675 -0.7249,1-1|H 3.2646 -0.7249,1-1|H 3.732 0.87,2-1|H 4.5981 -0.87,3-1|H 5.135 0.06,3-1',
  'allylurea|C4H8N2O|11181|3d|15|14|O -1.1347 1.2982 0.4327|N -0.4354 -0.8917 0.0922|N -2.5211 -0.2349 -0.5664|C 0.8972 -0.7567 0.6715,1-1|C 1.9072 -0.3501 -0.3571,3-1|C -1.3332 0.1546 0.0261,0-2,1-1,2-1|C 2.6201 0.7807 -0.299,4-2|H 1.1686 -1.7335 1.0846,3-1|H 0.8505 -0.0394 1.4983,3-1|H -0.7014 -1.7909 -0.2974,1-1|H 2.0701 -1.0259 -1.1927,4-1|H -2.6674 -1.1832 -0.8956,2-1|H -3.2857 0.4203 -0.6896,2-1|H 3.3406 1.0162 -1.0746,6-1|H 2.4984 1.4865 0.5151,6-1',
  'amidino(amino)carbamic acid|C2H6N4O2|19597160|3d|14|13|O -2.3188 -0.5403 3.0E-4|O -1.3164 1.4799 -2.0E-4|N -0.0010 -0.465 0|N -0.0891 -1.8678 0,2-1|N 2.4005 -0.5522 -3.0E-4|N 1.287 1.4957 2.0E-4|C 1.2475 0.1925 3.0E-4,2-1,4-1,5-2|C -1.2097 0.2572 -3.0E-4,0-1,1-2,2-1|H -0.6388 -2.1323 0.8167,3-1|H -0.6392 -2.1323 -0.8164,3-1|H 3.315 -0.1139 0,4-1|H 2.37 -1.566 -1.0E-4,4-1|H 2.2683 1.7947 1.0E-4,5-1|H -3.1456 -0.0124 3.0E-4,0-1',
  'amidino(nitro)carbamic acid|C2H4N4O4|21519917|3d|14|13|O -1.2392 1.9322 0.4716|O -2.3195 0.1929 -0.4486|O 1.056 -2.0326 0.0257|O -1.1491 -1.992 0.1364|N -0.0028 0.0212 0.0203|N -0.038 -1.462 0.0635,2-1,3-2,4-1|N 1.3166 2.0335 -0.1759|N 2.3779 -0.0167 -0.016|C 1.2667 0.6647 -0.06,4-1,6-1,7-2|C -1.2687 0.6588 -0.017,0-1,1-2,4-1|H 2.2028 2.524 -0.2304,6-1|H 0.478 2.6001 -0.2262,6-1|H 3.1677 0.6342 -0.0848,7-1|H -2.1214 2.3591 0.4279,0-1',
  'amino(1,2-diaminoethyl)carbamic acid|C3H10N4O2|23330021|3d|19|18|O -2.5486 0.0847 -0.6169|O -1.6192 0.792 1.3072|N -0.2951 -0.3461 -0.2348|N 1.3416 -1.6724 0.8861|N 1.7622 1.8025 -0.4698|N -0.2088 -0.9874 -1.4715,2-1|C 0.9503 -0.3026 0.5468,2-1,3-1|C 2.1025 0.4124 -0.1767,4-1,6-1|C -1.485 0.2169 0.2297,0-1,1-2,2-1|H 0.7534 0.2229 1.4887,6-1|H 2.3608 -0.0951 -1.1137,7-1|H 2.9992 0.4019 0.454,7-1|H 0.5591 -2.1361 1.3459,3-1|H 1.5156 -2.1942 0.028,3-1|H 0.9427 1.8315 -1.0752,4-1|H 2.5222 2.2326 -0.9952,4-1|H -0.9094 -1.7276 -1.4731,5-1|H -0.5021 -0.3135 -2.1776,5-1|H -3.3602 0.4934 -0.2471,0-1',
  'amino(2-hydroxyethyl)carbamic acid|C3H8N2O3|21667467|3d|16|15|O -1.8199 1.0709 -0.7194|O 2.2569 0.1885 -0.5239|O 0.8268 1.5828 0.5314|N 0.2415 -0.6457 0.2105|N 0.6041 -1.8913 -0.2971,3-1|C -1.0564 -0.5645 0.8502,3-1|C -2.1313 -0.1986 -0.1609,0-1,5-1|C 1.0782 0.4578 0.1091,1-1,2-2,3-1|H -1.0086 0.207 1.6277,5-1|H -1.2875 -1.5199 1.3348,5-1|H -3.1084 -0.136 0.3275,6-1|H -2.1833 -0.9323 -0.9717,6-1|H 0.7862 -1.7673 -1.2924,4-1|H 1.496 -2.1408 0.1287,4-1|H -2.5239 1.2827 -1.3558,0-1|H 2.8283 0.9837 -0.5818,1-1',
  'amino(2-ketoethyl)carbamic acid|C3H6N2O3|21809365|3d|14|13|O 2.4842 0.0409 -0.4819|O 1.1691 -1.6634 0.2029|O -3.0612 -0.3839 -0.2714|N 0.348 0.5131 0.2328|N 0.5913 1.8612 -0.0204,3-1|C -0.9655 0.1822 0.7482,3-1|C 1.3114 -0.4604 0.0040,0-1,1-2,3-1|C -1.8772 -0.0897 -0.4142,2-2,5-1|H -1.3583 1.0118 1.3438,5-1|H -0.9039 -0.7234 1.3591,5-1|H -1.4389 -0.0292 -1.4253,7-1|H 1.4198 2.1218 0.5132,4-1|H 0.8477 1.9394 -1.0039,4-1|H 3.1462 -0.6668 -0.6347,0-1',
  'amino(carbethoxy)carbamic acid|C4H8N2O4|19939287|3d|18|17|O 1.5279 0.3267 -1.0E-4|O 0.3208 -1.6182 -2.0E-4|O -3.0892 0.8066 2.0E-4|O -2.3336 -1.314 2.0E-4|N -0.7846 0.4322 -1.0E-4|N -0.575 1.8145 -2.0E-4,4-1|C 2.7351 -0.4441 1.0E-4,0-1|C 3.921 0.4969 2.0E-4,6-1|C 0.3554 -0.3887 -2.0E-4,0-1,1-2,4-1|C -2.0779 -0.1118 1.0E-4,2-1,3-2,4-1|H 2.7641 -1.0761 0.8947,6-1|H 2.7643 -1.0762 -0.8943,6-1|H 3.8957 1.1487 -0.8793,7-1|H 3.8954 1.1488 0.8796,7-1|H 4.8621 -0.0599 3.0E-4,7-1|H -1.0583 2.1889 -0.8158,5-1|H -1.058 2.189 0.8156,5-1|H -3.9706 0.3761 3.0E-4,2-1',
  'amino(carboxy)carbamic acid|C2H4N2O4|22044521|3d|12|11|O -1.2794 -1.4959 -6.0E-4|O 2.3053 0.5879 -3.0E-4|O -2.3487 0.4908 2.0E-4|O 1.3751 -1.4667 2.0E-4|N -0.0061 0.4321 3.0E-4|N 0.0193 1.8334 -3.0E-4,4-1|C -1.2907 -0.1333 2.0E-4,0-1,2-2,4-1|C 1.2253 -0.2484 3.0E-4,1-1,3-2,4-1|H 0.5568 2.1237 0.8159,5-1|H 0.5565 2.1229 -0.8169,5-1|H -0.3984 -1.9189 -8.0E-4,0-1|H 3.1504 0.0897 -5.0E-4,1-1',
  'amino(dimethylamino)amine|C2H9N3|18188247|3d|14|13|N -0.4156 0.0077 0.3133|N 0.74 -0.4566 -0.4059,0-1|N 1.9486 -0.0033 0.1914,1-1|C -0.7582 1.3642 -0.1218,0-1|C -1.5149 -0.9121 0.023,0-1|H 0.0401 2.0749 0.1198,3-1|H -1.651 1.7158 0.4082,3-1|H -0.9583 1.4242 -1.1986,3-1|H -1.2695 -1.9265 0.3593,4-1|H -1.759 -0.9544 -1.0457,4-1|H -2.4172 -0.6124 0.568,4-1|H 0.7018 -0.1716 -1.3839,1-1|H 2.0343 1.0036 0.0626,2-1|H 2.7375 -0.4169 -0.3039,2-1',
  'amino(ethyl)carbamic acid|C3H8N2O2|17844871|3d|15|14|O 2.0508 0.4025 0.348|O 1.0391 -1.5536 -0.1555|N -0.1841 0.4248 -0.2016|N -0.1856 1.8063 -0.0228,2-1|C -1.4446 -0.1749 -0.5913,2-1|C -2.2382 -0.5689 0.6397,4-1|C 0.9626 -0.3362 -0.0165,0-1,1-2,2-1|H -2.0116 0.5302 -1.21,4-1|H -1.2464 -1.0661 -1.1971,4-1|H -1.685 -1.2854 1.256,5-1|H -2.4629 0.3031 1.263,5-1|H -3.1862 -1.0317 0.3483,5-1|H 0.1171 1.9844 0.9342,3-1|H 0.5399 2.188 -0.6286,3-1|H 2.8459 -0.1585 0.4719,0-1',
  'amino(ethylamino)amine|C2H9N3|22338306|3d|14|13|N -0.0277 -0.3525 -0.0035|N -1.1875 0.4805 -0.0022,0-1|N -2.365 -0.3154 0.0029,1-1|C 1.152 0.5018 0.0019,0-1|C 2.4281 -0.3144 8.0E-4,3-1|H 1.1545 1.1593 -0.8767,3-1|H 1.155 1.1413 0.8938,3-1|H -0.0323 -0.9271 -0.8453,0-1|H 2.4842 -0.9628 0.8817,4-1|H 2.4952 -0.9446 -0.8924,4-1|H 3.3013 0.346 0.0127,4-1|H -1.1859 1.0608 0.8367,1-1|H -3.1795 0.2953 0.0457,2-1|H -2.3846 -0.8755 0.854,2-1',
  'amino(hydrazino)amine|H6N4|197839|3d|10|9|N 0.5175 -0.4871 -2.0E-4|N -0.5172 0.4864 -2.0E-4,0-1|N 1.7923 0.1408 2.0E-4,0-1|N -1.7927 -0.1402 2.0E-4,1-1|H 0.4302 -1.063 -0.8365,0-1|H -0.4296 1.0602 0.8375,1-1|H 2.5162 -0.5752 -0.0399,2-1|H 1.8917 0.6934 -0.8502,2-1|H -2.515 0.5778 -0.0356,3-1|H -1.8947 -0.6849 -0.8548,3-1',
  'amino(isocyanato)amine|CH3N3O|21407886|3d|8|7|O -2.1631 -0.2467 0.1296|N 0.9581 -0.442 -0.2251|N 2.2278 0.0091 0.2248,1-1|N 0.0375 0.5374 -0.1294,1-1|C -1.0603 0.1421 0,0-2,3-2|H 0.6879 -1.2842 0.2846,1-1|H 2.4884 0.8415 -0.3019,2-1|H 2.15 0.3034 1.1974,2-1',
  'amino(isopropyl)cyanamide|C4H9N3|94131|3d|16|15|N 0.2409 0.4781 0.3698|N 0.5734 1.8195 0.277,0-1|N 2.1097 -1.0476 -0.3141|C -1.1909 0.166 0.1406,0-1|C -1.5466 -1.1148 0.8814,3-1|C -1.4335 0.037 -1.356,3-1|C 1.247 -0.3381 0.0013,0-1,2-3|H -1.8158 0.9748 0.5401,3-1|H -2.6152 -1.3328 0.7805,4-1|H -0.9948 -1.9804 0.4985,4-1|H -1.3219 -1.0233 1.9498,4-1|H -1.1724 0.9578 -1.8884,5-1|H -2.4917 -0.1671 -1.5533,5-1|H -0.854 -0.7797 -1.8004,5-1|H -0.0611 2.3315 0.8882,1-1|H 0.3694 2.1211 -0.6748,1-1',
  'amino(methoxy)methanol|C2H7NO2|22966793|3d|12|11|O -0.7423 0.4914 -0.3858|O 0.7044 -1.3503 -0.1188|N 1.5668 0.8581 0.0349|C 0.4209 -0.0114 0.2777,0-1,1-1,2-1|C -1.9499 0.0122 0.192,0-1|H 0.245 -0.0244 1.3592,3-1|H 1.7359 0.912 -0.9685,2-1|H 1.3346 1.805 0.3321,2-1|H -2.7886 0.4111 -0.3849,4-1|H -2.0428 0.3587 1.2257,4-1|H -1.9884 -1.0806 0.1547,4-1|H 1.3338 -1.2944 -0.8573,1-1',
  'amino(methyl)carbamic acid|C2H6N2O2|17977374|3d|12|11|O 1.3711 1.1118 -2.0E-4|O 1.3591 -1.1472 1.0E-4|N -0.6542 0.0185 0|N -1.2912 1.2574 1.0E-4,2-1|C -1.5148 -1.1475 -1.0E-4,2-1|C 0.7299 -0.093 1.0E-4,0-1,1-2,2-1|H -2.1454 -1.1257 0.894,4-1|H -0.9308 -2.0717 -1.0E-4,4-1|H -2.1451 -1.1256 -0.8946,4-1|H -0.9544 1.7674 0.8159,3-1|H -0.9546 1.7675 -0.8157,3-1|H 2.3462 1.0046 -3.0E-4,0-1',
  'amino(methyl)cyanamide|C2H5N3|10964396|3d|10|9|N -0.4798 0.0169 0.1995|N -0.9898 1.2725 -0.0849,0-1|N 2.0083 -0.1208 -0.0764|C -1.3952 -1.1152 -0.0879,0-1|C 0.8566 -0.0534 0.0497,0-1,2-3|H -0.9856 -2.0412 0.3282,3-1|H -1.5202 -1.2398 -1.1683,3-1|H -2.3747 -0.9433 0.3697,3-1|H -1.8872 1.3464 0.3928,1-1|H -1.1921 1.2944 -1.0842,1-1',
  'amino(methylamino)amine|CH7N3|12721567|3d|11|10|N 0.5084 -0.5127 -0.0025|N -0.5139 0.484 -0.0027,0-1|N -1.797 -0.1271 0.0026,1-1|C 1.8025 0.1558 0.0025,0-1|H 0.4227 -1.0723 -0.8501,0-1|H 2.5985 -0.5954 -0.0164,3-1|H 1.9414 0.7549 0.9093,3-1|H 1.9307 0.8003 -0.8744,3-1|H -0.4274 1.0565 0.8369,1-1|H -1.8623 -0.7552 0.8024,2-1|H -1.8887 -0.7136 -0.8255,2-1',
  'amino(oxido)ammonium|H4N2O|21947161|3d|7|6|O -1.113 0.2897 0|N -0.0514 -0.5426 0,0-1|N 1.1644 0.253 0,1-1|H -0.0362 -1.1756 0.8225,1-1|H -0.0361 -1.1757 -0.8225,1-1|H 1.1593 0.8658 -0.8141,2-1|H 1.1593 0.8657 0.8141,2-1',
  'amino(propionyl)carbamic acid|C4H8N2O3|19875343|3d|17|16|O -0.9361 1.4477 -0.0038|O 2.7497 -0.5432 0.0021|O 1.7826 1.4892 0.0015|N 0.4312 -0.4442 -8.0E-4|N 0.5198 -1.8483 -4.0E-4,3-1|C -2.0384 -0.6854 -0.0041|C -0.8161 0.2197 -0.0034,0-2,3-1,5-1|C -3.3432 0.0947 0.0074,5-1|C 1.6505 0.2698 0.0015,1-1,2-2,3-1|H -2.0074 -1.3181 -0.8981,5-1|H -2.0005 -1.3301 0.881,5-1|H -3.4143 0.7293 0.8971,7-1|H -3.4236 0.74 -0.8736,7-1|H -4.1963 -0.5908 0.0077,7-1|H 1.068 -2.1124 0.8174,4-1|H 1.0711 -2.1126 -0.8161,4-1|H 3.5833 -0.026 0.0030,1-1',
  'amino(propyl)carbamic acid|C4H10N2O2|22026267|3d|18|17|O 2.545 0.0118 0.4057|O 1.1678 -1.6823 -0.174|N 0.3929 0.5097 -0.2116|N 0.6745 1.8537 -0.0014,2-1|C -0.9607 0.2015 -0.6573,2-1|C -1.8728 -0.0357 0.5437,4-1|C -3.2877 -0.3806 0.105,5-1|C 1.3409 -0.478 -0.0101,0-1,1-2,2-1|H -1.3325 1.0238 -1.2803,4-1|H -0.9276 -0.6995 -1.2812,4-1|H -1.4778 -0.8508 1.1619,5-1|H -1.8995 0.8576 1.179,5-1|H -3.7236 0.4312 -0.4859,6-1|H -3.2991 -1.2922 -0.5011,6-1|H -3.9257 -0.5456 0.9787,6-1|H 0.971 1.9504 0.969,3-1|H 1.4857 2.085 -0.5736,3-1|H 3.2012 -0.7045 0.5422,0-1',
  'amino-(3-amino-3-keto-propyl)carbamic acid|C4H9N3O3|195742|3d|19|18|O -2.883 -0.1012 1.1372|O 3.3272 -0.1801 -0.4472|O 1.806 -1.7167 0.207|N 1.2207 0.5362 0.1797|N 1.6192 1.8506 -0.0809,3-1|N -3.4054 -0.2615 -1.0956|C -0.1277 0.3483 0.644,3-1|C -1.1081 0.1425 -0.5024,6-1|C -2.5373 -0.0777 -0.0403,0-2,5-1,7-1|C 2.0884 -0.5404 -0.0016,1-1,2-2,3-1|H -0.423 1.2108 1.255,6-1|H -0.1548 -0.5261 1.3061,6-1|H -1.0956 1.0151 -1.1672,7-1|H -0.8067 -0.7253 -1.1022,7-1|H 2.4556 2.0245 0.4752,4-1|H 1.9117 1.8846 -1.0567,4-1|H -4.3942 -0.4233 -0.9356,5-1|H -3.0966 -0.2415 -2.0623,5-1|H 3.9119 -0.959 -0.5644,1-1',
  'amino-(aminomethylamino)amine|CH8N4|21350985|3d|13|12|N -0.0142 0.3524 0.0124|N -1.1737 -0.4825 -0.0107,0-1|N 2.3712 0.3212 -0.0116|N -2.3521 0.3123 -0.0010,1-1|C 1.1688 -0.5034 0.0109,0-1,2-1|H 1.1796 -1.1626 -0.865,4-1|H 1.1969 -1.1313 0.9087,4-1|H -0.0082 0.9306 -0.8268,0-1|H -1.1791 -1.0749 0.8194,1-1|H 2.353 0.9163 -0.8386,2-1|H 2.358 0.9512 0.7894,2-1|H -2.3295 0.9297 0.8094,3-1|H -2.3494 0.9195 -0.8192,3-1',
  'amino-(dihydroxyamino)methanediol|CH6N2O4|19831652|3d|13|12|O 1.3047 1.1007 0.5616|O 0.5825 0.1531 -1.4269|O -1.456 -1.1703 -0.053|O -1.4531 1.168 0.0087|N -0.7998 -0.0164 0.5384,2-1,3-1|N 1.248 -1.2408 0.3733|C 0.5738 0.0056 -0.0022,0-1,1-1,4-1,5-1|H 0.7601 -2.0224 -0.0618,5-1|H 2.1914 -1.2442 -0.0114,5-1|H 2.2157 0.7897 0.6944,0-1|H 1.3282 -0.3742 -1.7586,1-1|H -1.7902 -1.5941 0.7556,2-1|H -1.7918 1.5464 0.8376,3-1',
  'amino-(hydroxyamino)methanol|CH6N2O2|11633280|3d|11|10|O -0.572 1.3625 0.1534|O 1.8954 0.0106 -0.1854|N 0.7167 -0.6379 0.3603,1-1|N -1.6261 -0.7525 -0.0371|C -0.414 0.0174 -0.2912,0-1,2-1,3-1|H -0.2564 0.0488 -1.3754,4-1|H 0.8269 -1.5788 -0.0153,2-1|H -1.4867 -1.7115 -0.3524,3-1|H -1.7803 -0.8041 0.9688,3-1|H -1.4362 1.6636 -0.1747,0-1|H 2.3649 0.2105 0.6421,1-1',
  'amino-(methyleneamino)amine|CH5N3|19920012|3d|9|8|N -0.4718 -0.4803 0.0141|N -1.7403 0.1556 -0.0147,0-1|N 0.5201 0.4312 0.017,0-1|C 1.6919 -0.1065 -0.0164,2-2|H -0.4001 -1.0881 0.83,0-1|H -1.8589 0.7008 0.8379,1-1|H -2.4701 -0.5554 -8.0E-4,1-1|H 2.585 0.538 -0.0169,3-1|H 1.8681 -1.1966 -0.0464,3-1',
  'amino-(sec-butylamino)amine|C4H13N3|20740960|3d|20|19|N -0.8687 0.5195 -0.276|N -1.6972 -0.4459 0.368,0-1|N -3.0307 -0.3405 -0.1125,1-1|C 0.4873 0.3843 0.256,0-1|C 1.2253 -0.8003 -0.3876,3-1|C 1.2467 1.6863 0.0049,3-1|C 2.6372 -1.0035 0.1471,4-1|H 0.4604 0.2461 1.3463,3-1|H 0.6643 -1.7259 -0.2075,4-1|H 1.2743 -0.6721 -1.4766,4-1|H 0.6988 2.5454 0.4098,5-1|H 1.4024 1.8628 -1.0654,5-1|H 2.2246 1.6835 0.4966,5-1|H -1.2354 1.4459 -0.0594,0-1|H 3.3069 -0.1946 -0.1588,6-1|H 2.6399 -1.067 1.2398,6-1|H 3.054 -1.9365 -0.2462,6-1|H -1.7033 -0.2767 1.374,1-1|H -3.4012 0.5777 0.1285,2-1|H -3.6145 -1.0186 0.3751,2-1',
  'amino-[(E)-[(E)-4-iminobut-2-enylidene]amino]amine|C4H8N4|18521620|3d|16|15|N 1.8219 0.3255 0.2038|N 2.8961 -0.4845 0.1254,0-1|N 4.0343 0.2318 -0.3273,1-1|N -4.1379 -0.2239 -0.1324|C -0.5964 0.3963 0.109|C 0.7023 -0.3069 0.0606,0-2,4-1|C -1.713 -0.3205 -0.044,4-2|C -3.0073 0.382 0.0050,3-2,6-1|H -0.5934 1.4685 0.2673,4-1|H 0.6528 -1.4011 -0.1003,5-1|H -1.7165 -1.3925 -0.2023,6-1|H 2.7313 -1.2856 -0.4834,1-1|H -2.9831 1.4728 0.1672,7-1|H 3.8349 0.6267 -1.2453,2-1|H 4.1942 1.0248 0.2923,2-1|H -4.9008 0.4589 -0.0639,3-1',
  'amino-[2-[amino(carboxy)amino]ethyl]carbamic acid|C4H10N4O4|18963136|3d|22|21|O -3.865 0.4468 -0.3229|O 3.8636 0.4476 0.3274|O -2.0988 1.7732 0.151|O 2.0984 1.7731 -0.1525|N -1.8479 -0.5399 0.2265|N 1.8481 -0.5402 -0.2273|N -2.448 -1.7928 0.0684,4-1|N 2.448 -1.7929 -0.0665,5-1|C -0.4596 -0.5297 0.6019,4-1|C 0.4612 -0.53 -0.6066,5-1,8-1|C -2.5609 0.6423 0.0297,0-1,2-2,4-1|C 2.5607 0.6425 -0.0291,1-1,3-2,5-1|H -0.2643 0.3621 1.2107,8-1|H -0.2569 -1.3945 1.2466,8-1|H 0.2594 -1.3954 -1.2507,9-1|H 0.2668 0.3616 -1.2158,9-1|H -3.2624 -1.8127 0.6809,6-1|H -2.8056 -1.8328 -0.8853,6-1|H 3.2642 -1.8131 -0.6768,7-1|H 2.8031 -1.8321 0.8882,7-1|H -4.3373 1.2965 -0.4536,0-1|H 4.3353 1.2976 0.4591,1-1',
  'amino-[amino(methyl)amino]-methyl-amine|C2H10N4|23553854|3d|16|15|N 0.6536 -0.0529 0.3311|N -0.6535 -0.053 -0.331,0-1|N 1.3872 1.1719 0.114,0-1|N -1.3875 1.1718 -0.1141,1-1|C 1.4798 -1.1188 -0.2532,0-1|C -1.4796 -1.119 0.2531,1-1|H 1.0756 -2.1115 -0.0293,4-1|H 2.4883 -1.1129 0.1801,4-1|H 1.5778 -1.0275 -1.3426,4-1|H -1.0824 -2.1126 0.0215,5-1|H -2.4903 -1.1011 -0.1746,5-1|H -1.5715 -1.0307 1.3433,5-1|H 1.5657 1.298 -0.8812,2-1|H 2.2932 1.1209 0.5774,2-1|H -1.3762 1.3925 0.8815,3-1|H -0.8855 1.9316 -0.5718,3-1',
  'amino-diazenyl-methyl-amine|CH6N4|20239674|3d|11|10|N -0.4098 -0.0112 0.0615|N -0.4468 -1.3987 -0.0281,0-1|N 0.7441 0.704 -0.0486,0-1|N 1.7733 0.0056 0.0215,2-2|C -1.6608 0.7004 -0.0064,0-1|H -1.9467 0.8198 -1.0553,4-1|H -1.5487 1.6847 0.4579,4-1|H -2.4368 0.1452 0.5293,4-1|H 0.0742 -1.7548 0.7721,1-1|H 0.0975 -1.6508 -0.8519,1-1|H 2.6209 0.5771 -0.0652,3-1',
  'amino-methyl-methylazo-amine|C2H8N4|20539511|3d|14|13|N -0.9234 0.0451 -0.0208|N -1.9486 0.9723 0.0191,0-1|N 0.3494 0.5226 -0.0189,0-1|N 1.2191 -0.3711 0.0075,2-2|C -1.2658 -1.3583 0.0048,0-1|C 2.5693 0.1895 0.0084,3-1|H -0.9161 -1.7971 0.9438,4-1|H -0.7982 -1.8629 -0.8458,4-1|H -2.3505 -1.4895 -0.0658,4-1|H -1.8326 1.5722 -0.7966,1-1|H -1.7761 1.5647 0.83,1-1|H 2.7332 0.8182 0.8899,5-1|H 2.7497 0.7815 -0.8952,5-1|H 3.2986 -0.6254 0.0319,5-1',
  'aminocyanamide|CH3N3|12226994|3d|7|6|N 0.6754 0.5631 0|N 1.6137 -0.4453 0,0-1|N -1.6946 -0.2438 0|C -0.5946 0.1259 0,0-1,2-3|H 0.9802 1.3382 -0.6035,0-1|H 1.711 -0.7577 -0.966,1-1|H 2.5027 -0.0107 0.2448,1-1',
  'aminoiminioazanide|H3N3|23460609|3d|6|5|N -0.0844 -0.4463 0|N 1.2103 0.199 0,0-1|N -1.1259 0.2474 0,0-2|H -0.1507 -1.466 -0.0022,0-1|H 1.8901 -0.3849 0.4817,1-1|H 1.1517 1.0944 0.4793,1-1',
  'aminomethanediol|CH5NO2|447926|3d|9|8|O -0.6915 1.1627 -0.1139|O -0.6775 -1.1708 -0.1138|N 1.3777 0.0078 -0.111|C -0.0087 3.0E-4 0.3388,0-1,1-1,2-1|H -0.0092 -0.0022 1.4344,3-1|H 1.3945 0.0319 -1.1296,2-1|H 1.8245 0.8694 0.1997,2-1|H -1.3845 1.3606 0.5386,0-1|H -1.3697 -1.3756 0.5375,1-1',
  'aminomethanetricarbaldehyde|C4H5NO3|415268|3d|13|12|O -0.5341 -2.0808 -0.7104|O 2.0874 0.5693 -0.7315|O -1.588 1.4535 -0.7342|N 0.0537 0.0303 1.8579|C 0.0086 0.0134 0.3949,3-1|C 0.2365 -1.4307 -0.01,0-2,4-1|C 1.1113 0.938 -0.0848,1-2,4-1|C -1.3753 0.5071 0.0181,2-2,4-1|H 1.1757 -1.8896 0.3493,5-1|H 1.0014 2.0022 0.1922,6-1|H -2.2221 -0.0568 0.4501,7-1|H -0.0841 0.9794 2.2048,3-1|H 0.9742 -0.2605 2.1868,3-1',
  'aminomethanetricarbonitrile|C4H2N4|118944|3d|10|9|N -0.0154 3.0E-4 -1.7758|N 2.5072 -0.0626 0.5258|N -1.3053 -2.1324 0.5351|N -1.1963 2.1952 0.535|C 0.0031 -2.0E-4 -0.3075,0-1|C 1.4062 -0.0354 0.1591,1-3,4-1|C -0.7303 -1.1945 0.1642,2-3,4-1|C -0.6693 1.2295 0.164,3-3,4-1|H -0.976 -0.0032 -2.1191,0-1|H 0.4182 -0.8501 -2.1356,0-1',
  'aminomethanetriol|CH5NO3|18759435|3d|10|9|O -0.6512 1.1634 -0.5209|O -0.406 -0.2054 1.3549|O -0.3608 -1.1402 -0.7836|N 1.434 0.1833 -0.0501|C -0.016 -0.0011 -3.0E-4,0-1,1-1,2-1,3-1|H 1.6915 0.9752 0.5372,3-1|H 1.8898 -0.6331 0.3548,3-1|H 0.0573 1.7731 -0.7871,0-1|H 0.4017 -0.1644 1.8935,1-1|H 0.4674 -1.4826 -1.1596,2-1',
  'aminomethanol|CH5NO|6420096|3d|8|7|O 1.182 -0.2737 0|N -1.198 -0.2629 0|C 0.016 0.5366 0,0-1,1-1|H 0.0357 1.1757 0.8878,2-1|H 0.0356 1.1757 -0.8877,2-1|H -1.1943 -0.8761 0.8139,1-1|H -1.1944 -0.8761 -0.814,1-1|H 1.947 0.3266 0,0-1',
  'aminomethanone|CH2NO|5460723|2d|5|4|O 4.269 0.06|N 2.5369 0.06|C 3.403 0.56,0-2,1-1|H 2.0 0.37,1-1|H 2.5369 -0.56,1-1',
  'aminomethoxymethanol|C2H7NO2|22894575|3d|12|11|O 0.0339 0.5752 0.2926|O -1.9976 -0.6419 0.1799|N 2.2891 -0.175 0.1789|C 0.9554 -0.2646 -0.3999,0-1,2-1|C -1.2809 0.5062 -0.2514,0-1,1-1|H 1.0017 0.0351 -1.4528,3-1|H 0.6122 -1.3029 -0.343,3-1|H -1.8296 1.3956 0.0749,4-1|H -1.2519 0.5195 -1.3464,4-1|H 2.6244 0.7841 0.1004,2-1|H 2.9331 -0.7477 -0.3651,2-1|H -2.3999 -0.4237 1.0377,1-1',
  'aminomethoxymethylamine|C2H8N2O|13435751|3d|13|12|O 0 0.3075 -0.0045|N 2.3798 0.3373 0.0045|N -2.3798 0.3372 -2.0E-4|C 1.182 -0.4911 -0.0046,0-1,1-1|C -1.1819 -0.491 0.0047,0-1,2-1|H 1.1903 -1.1281 -0.8959,3-1|H 1.1872 -1.1293 0.8855,3-1|H -1.1879 -1.1165 0.9037,4-1|H -1.1895 -1.1407 -0.8775,4-1|H 3.2044 -0.2597 -0.043,1-1|H 2.3954 0.9126 -0.8365,1-1|H -2.3941 0.9004 -0.8493,2-1|H -3.2043 -0.2605 -0.0404,2-1',
  'aminomethyl(3-aminopropyl)amine|C4H13N3|13224638|3d|20|19|N 1.2528 -0.3433 -0.0042|N -3.6755 -0.3737 0.0055|N 3.636 -0.3763 -0.0031|C -1.2244 -0.3587 0.0015|C 0.0527 0.4844 0.0036,0-1,3-1|C -2.4984 0.4878 -0.0094,1-1,3-1|C 2.4569 0.4798 0.0060,0-1,2-1|H -1.2268 -1.0102 0.8857,3-1|H -1.2197 -1.0181 -0.8768,3-1|H 0.049 1.1234 0.8951,4-1|H 0.0458 1.1417 -0.8747,4-1|H -2.5223 1.1233 -0.9014,5-1|H -2.5219 1.142 0.8686,5-1|H 1.2569 -0.9349 -0.8343,0-1|H 2.4876 1.1303 -0.8748,6-1|H 2.4842 1.1096 0.902,6-1|H -3.6772 -0.9672 -0.8231,1-1|H -4.5151 0.201 -0.0532,1-1|H 4.4739 0.2012 0.0536,2-1|H 3.6336 -0.9581 0.8336,2-1',
  'aminomethyl(dichloro)amine|CH4Cl2N2|21461924|3d|9|8|Cl 1.816 0.9807 0.0173|Cl 0.6807 -1.668 -0.1112|N 0.3588 0.0212 0.3042,0-1,1-1|N -2.0536 0.095 0.1865|C -0.8019 0.5711 -0.3968,2-1,3-1|H -0.774 0.3414 -1.4684,4-1|H -0.8122 1.6637 -0.3071,4-1|H -2.0772 -0.9225 0.1345,3-1|H -2.0672 0.3268 1.1789,3-1',
  'aminomethyl(dimethyl)amine|C3H10N2|5250464|3d|15|14|N 0.4529 7.0E-4 0.3206|N -1.9643 -0.019 0.102|C -0.7244 0.6681 -0.2536,0-1,1-1|C 1.67 0.7369 -0.0298,0-1|C 0.5657 -1.3867 -0.1393,0-1|H -0.7866 1.695 0.125,2-1|H -0.6512 0.7212 -1.3466,2-1|H 2.5471 0.2774 0.4396,3-1|H 1.6185 1.7653 0.3452,3-1|H 1.8361 0.7723 -1.1127,3-1|H -0.2777 -1.9943 0.2057,4-1|H 1.4641 -1.8558 0.2787,4-1|H 0.622 -1.4562 -1.2318,4-1|H -2.7573 0.5053 -0.2654,1-1|H -2.0669 -0.0179 1.1159,1-1',
  'aminomethyl(ethyl)amine|C3H10N2|20625791|3d|15|14|N 0.0083 -0.3134 2.0E-4|N 2.3924 -0.3563 -2.0E-4|C -1.1877 0.5182 -2.0E-4,0-1|C 1.2164 0.5044 1.0E-4,0-1,1-1|C -2.4294 -0.3528 0,2-1|H -1.2054 1.1581 0.8896,2-1|H -1.206 1.1668 -0.8837,2-1|H 0.0098 -0.9142 -0.8234,0-1|H 1.2518 1.1509 -0.8834,3-1|H 1.2512 1.1414 0.8903,3-1|H -2.4704 -0.9878 -0.8916,4-1|H -2.4602 -1.0 0.883,4-1|H -3.3288 0.2713 0.0092,4-1|H 2.3519 -0.9759 0.808,1-1|H 2.3642 -0.9607 -0.8202,1-1',
  'aminomethyl(isopropyl)amine|C4H12N2|23390376|3d|18|17|N -0.2915 0.4166 -0.2637|N -2.6751 0.1824 -0.1956|C 0.9729 0.0076 0.2981,0-1|C 2.0539 1.0288 -0.0315,2-1|C 1.3549 -1.3809 -0.1995,2-1|C -1.4152 -0.2544 0.3923,0-1,1-1|H 0.9079 -0.024 1.394,2-1|H -0.4155 1.4226 -0.152,0-1|H 3.0134 0.7346 0.4078,3-1|H 2.1974 1.1261 -1.1137,3-1|H 1.7994 2.0177 0.366,3-1|H 1.3825 -1.4207 -1.2946,4-1|H 0.6646 -2.154 0.1515,4-1|H 2.3513 -1.6573 0.164,4-1|H -1.3589 -1.3405 0.2782,5-1|H -1.4336 -0.0261 1.4637,5-1|H -2.7551 1.194 -0.1018,1-1|H -2.659 -0.0074 -1.1968,1-1',
  'aminomethyl(methoxymethyl)amine|C3H10N2O|20605467|3d|16|15|O -1.7576 -0.504 0.0027|N 0.6175 -0.3658 -0.0061|N 2.9997 -0.2483 0.0033|C -0.6372 0.3833 0.0019,0-1,1-1|C 1.7681 0.5309 -0.0012,1-1,2-1|C -2.9905 0.2039 -6.0E-4,0-1|H -0.6896 1.0086 0.901,3-1|H -0.6966 1.0254 -0.8852,3-1|H 0.651 -0.9505 -0.8403,1-1|H 1.7567 1.168 0.8896,4-1|H 1.7625 1.1796 -0.8838,4-1|H 2.9981 -0.8691 0.8115,2-1|H 3.0156 -0.8532 -0.8167,2-1|H -3.8057 -0.5247 0.0022,5-1|H -3.0759 0.8203 -0.9006,5-1|H -3.0765 0.8281 0.8939,5-1',
  'aminomethyl(methyl)amine|C2H8N2|5256157|3d|12|11|N -0.5269 -0.4924 2.0E-4|N 1.8332 -0.1526 -2.0E-4|C 0.5345 0.5085 2.0E-4,0-1,1-1|C -1.8408 0.1366 -2.0E-4,0-1|H 0.4631 1.1461 -0.8877,2-1|H 0.4613 1.1446 0.8891,2-1|H -0.4327 -1.0772 -0.8295,0-1|H -2.615 -0.6369 0.0047,3-1|H -1.9893 0.7562 -0.8906,3-1|H -1.9851 0.7525 0.8933,3-1|H 2.5701 0.5496 0.0492,1-1|H 1.9211 -0.7181 0.843,1-1',
  'aminomethyl(methylaminomethyl)amine|C3H11N3|10290746|3d|17|16|N 0.6216 -0.3545 0.0061|N -1.7571 -0.52 0.0019|N 3.0051 -0.2612 -0.0071|C -0.6265 0.4072 0.0028,0-1,1-1|C 1.7817 0.5306 0.0025,0-1,2-1|C -3.0247 0.1979 -0.0061,1-1|H -0.6687 1.0344 -0.8954,3-1|H -0.6731 1.0549 0.8867,3-1|H 0.6517 -0.9417 0.8387,0-1|H 1.7795 1.1779 0.8865,4-1|H 1.7724 1.165 -0.8901,4-1|H -1.7072 -1.1053 0.835,1-1|H -3.8502 -0.5206 -0.0111,5-1|H -3.1228 0.8182 -0.9028,5-1|H -3.1339 0.8301 0.8812,5-1|H 3.8111 0.3616 0.0284,2-1|H 3.0451 -0.8269 0.8394,2-1',
  'aminomethyl(oxido)ammonium|CH6N2O|23443871|3d|10|9|O -1.7862 0.1336 -0.0236|N -0.5782 -0.4701 0.024,0-1|N 1.8233 -0.1678 -0.0218|C 0.541 0.5042 0.0214,1-1,2-1|H 0.4235 1.1012 0.9305,3-1|H 0.3938 1.1248 -0.8673,3-1|H -0.4623 -1.0703 0.863,1-1|H -0.4258 -1.1077 -0.7807,1-1|H 1.9276 -0.7519 0.8065,2-1|H 2.5708 0.5234 0.0209,2-1',
  'aminomethyl(propyl)amine|C4H12N2|22184085|3d|18|17|N 0.651 -0.3568 0.0036|N 3.0322 -0.2559 -0.0074|C -0.594 0.4019 0.0101,0-1|C -1.7916 -0.5448 0.0043,2-1|C 1.8068 0.5328 2.0E-4,0-1,1-1|C -3.1044 0.2228 -0.0108,3-1|H -0.6422 1.0449 0.8975,2-1|H -0.6422 1.0474 -0.8754,2-1|H -1.7503 -1.1986 -0.8755,3-1|H -1.7659 -1.1914 0.8899,3-1|H 0.6914 -0.9573 0.8264,0-1|H 1.7992 1.1727 -0.8886,4-1|H 1.8075 1.1783 0.8852,4-1|H -3.1948 0.863 0.8727,5-1|H -3.1801 0.8538 -0.9021,5-1|H -3.9497 -0.4724 -0.0143,5-1|H 3.0444 -0.8629 0.8112,1-1|H 3.025 -0.8749 -0.817,1-1',
  'aminomethyl-[(aminomethylamino)methyl]amine|C3H12N4|14228330|3d|19|18|N 1.192 -0.3294 -0.0067|N -1.1923 -0.329 -0.0038|N 3.576 -0.4023 0.0073|N -3.5754 -0.4028 0.0022|C -1.0E-4 0.5174 -0.0028,0-1,1-1|C 2.4107 0.4728 -0.0012,0-1,2-1|C -2.4109 0.4733 0.0050,1-1,3-1|H 0.0010 1.1445 0.8964,4-1|H -0.0010 1.1681 -0.8857,4-1|H 1.1816 -0.9158 -0.8403,0-1|H -1.1849 -0.9154 -0.8374,1-1|H 2.4454 1.1047 0.8926,5-1|H 2.4541 1.1203 -0.884,5-1|H -2.4536 1.1193 -0.8786,6-1|H -2.4465 1.1065 0.8982,6-1|H 3.5768 -0.9679 -0.8404,2-1|H 4.4234 0.163 -0.0269,2-1|H -3.5616 -0.9805 0.8415,3-1|H -4.4228 0.1608 0.0577,3-1',
  'aminomethylamine|CH6N2|75408|3d|9|8|N -1.1936 0.2767 0|N 1.194 0.2765 0|C -4.0E-4 -0.5532 0,0-1,1-1|H 0.0043 -1.2031 -0.8806,2-1|H 0.0026 -1.1933 0.8874,2-1|H -2.0202 -0.318 -0.0395,0-1|H -1.2099 0.8433 -0.8468,0-1|H 1.1812 0.8828 -0.819,1-1|H 1.171 0.8956 0.8092,1-1',
  'aminomethylcyanamide|C2H5N3|5257720|3d|10|9|N 0.0341 0.4665 0.193|N 2.4151 0.1078 -0.2375|N -2.3596 -0.1888 -0.1518|C 1.1615 -0.4991 0.1883,0-1,1-1|C -1.2511 0.1136 0.0079,0-1,2-3|H 0.9231 -1.3406 -0.4715,3-1|H 1.281 -0.8888 1.2047,3-1|H 0.2659 1.3278 0.7062,0-1|H 3.1451 -0.603 -0.2588,1-1|H 2.3162 0.444 -1.1943,1-1',
  'aminomethylperoxymethylamine|C2H8N2O2|5231629|3d|14|13|O 0.5996 -0.4151 0|O -0.5996 0.4156 0,0-1|N 2.9699 -0.2007 0|N -2.9706 0.1992 0|C 1.6935 0.4984 0,0-1,2-1|C -1.6929 -0.4974 0,1-1,3-1|H 1.6254 1.1366 -0.8877,4-1|H 1.6283 1.1281 0.8933,4-1|H -1.6289 -1.1339 -0.8889,5-1|H -1.6289 -1.1339 0.8888,5-1|H 3.0421 -0.767 -0.844,2-1|H 3.7281 0.4787 -0.0465,2-1|H -3.0171 0.8107 0.814,3-1|H -3.0171 0.8107 -0.8139,3-1',
  'aminomethylurea|C2H7N3O|440999|3d|13|12|O -1.3618 -1.2195 0.0049|N 0.2818 0.4213 -0.0066|N 2.6361 0.3052 0.0094|N -1.9414 1.0036 0.0014|C 1.4144 -0.4751 -0.0094,1-1,2-1|C -1.0291 -0.0355 4.0E-4,0-2,1-1,3-1|H 1.3642 -1.1009 -0.9058,4-1|H 1.3517 -1.1247 0.8692,4-1|H 0.4541 1.4216 -0.0136,1-1|H 2.638 0.9079 0.8311,2-1|H 2.6506 0.9277 -0.7972,2-1|H -1.6441 1.9735 -0.0024,3-1|H -2.9402 0.8259 0.0061,3-1',
  'aminooxy(oxido)ammonium|H4N2O2|18957251|3d|8|7|O 0.4859 0.4846 -0.0173|O -1.7366 0.144 0.0175|N -0.5443 -0.4886 -0.0168,0-1,1-1|N 1.7949 -0.14 0.0166,0-1|H -0.4363 -1.0937 -0.8531,2-1|H -0.4089 -1.1225 0.7937,2-1|H 1.546 -1.1276 0.0296,3-1|H 2.0859 0.0905 0.9655,3-1',
  'aminourea|CH5N3O|5196|3d|10|9|O -0.5543 1.3037 0|N 0.7054 -0.6517 -1.0E-4|N 1.9111 0.0179 1.0E-4,1-1|N -1.5878 -0.7458 1.0E-4|C -0.4744 0.0759 -1.0E-4,0-2,1-1,3-1|H 0.7123 -1.6662 -2.0E-4,1-1|H 2.4307 -0.308 -0.8139,2-1|H 2.4305 -0.3081 0.8142,2-1|H -1.5023 -1.7566 1.0E-4,3-1|H -2.5261 -0.36 3.0E-4,3-1',
  'ammonio carbonate|CH3NO3|21665972|3d|8|7|O 0.7497 0.7746 -3.0E-4|O -0.5123 -1.3093 -1.0E-4|O -1.6498 0.5844 5.0E-4|N 1.8402 -0.1361 4.0E-4,0-1|C -0.4277 0.0863 -5.0E-4,0-1,1-1,2-2|H 1.8164 -0.7323 -0.8369,3-1|H 2.726 0.3851 5.0E-4,3-1|H 1.8158 -0.7317 0.8382,3-1',
  'ammoniomethyl carbonate|C2H5NO3|29971789|3d|11|10|O 0.287 0.5795 -0.0080|O -2.1778 0.765 0.0046|O -1.2324 -1.2322 0.0037|N 2.7317 0.198 0.0106|C 1.3614 -0.3692 -0.0098,0-1,3-1|C -0.97 0.0589 -0.0011,0-1,1-1,2-2|H 1.2906 -1.007 0.8777,4-1|H 1.3055 -0.9843 -0.9141,4-1|H 2.8981 0.7953 -0.8097,3-1|H 2.8822 0.774 0.849,3-1|H 3.446 -0.542 0.0080,3-1',
  'azido(isocyanato)methane|C2H2N4O|19934317|3d|9|8|O -3.2514 -0.5521 9.0E-4|N 1.1816 0.6235 -0.0031|N -1.2181 0.6269 0.0040|N 2.2721 0.0227 9.0E-4,1-2|N 3.268 -0.5333 0.0045,3-2|C -0.0195 -0.224 -0.0097,1-1,2-1|C -2.2328 0.0363 0.0025,0-2,2-2|H -0.0119 -0.8548 -0.9093,5-1|H -0.0073 -0.8767 0.8741,5-1',
  'azido(methoxy)methane|C2H5N3O|13069034|3d|11|10|O -1.4345 -0.206 0.6329|N 0.5277 0.7869 -0.5365|N 1.3924 -0.0138 -0.1347,1-2|N 2.1811 -0.7483 0.2382,2-2|C -0.6486 0.954 0.3327,0-1,1-1|C -2.0181 -0.7727 -0.5326,0-1|H -1.3049 1.71 -0.1143,4-1|H -0.3205 1.3683 1.2934,4-1|H -2.6413 -1.6176 -0.227,5-1|H -1.2462 -1.1426 -1.2136,5-1|H -2.6513 -0.0397 -1.0415,5-1',
  'azidoacetylene|C2HN3|20235863|3d|6|5|N 0.0679 0.8559 1.0E-4|N 1.0629 0.1075 1.0E-4,0-2|N 1.9855 -0.565 -1.0E-4,1-2|C -1.055 0.1277 -3.0E-4,0-1|C -2.0614 -0.526 2.0E-4,3-3|H -2.9543 -1.1064 7.0E-4,4-1',
  'azidoamine|H2N4|21261948|3d|6|5|N -1.5367 -0.4386 0|N -0.6283 0.55 0,0-1|N 0.5459 0.138 0,1-2|N 1.6192 -0.2494 0,2-2|H -1.2373 -1.4073 0,0-1|H -2.5171 -0.1844 -2.0E-4,0-1',
  'azidoethane|C2H5N3|79118|3d|10|9|N -0.0113 0.5176 -0.0054|N 1.1733 0.1348 -1.0E-4,0-2|N 2.2606 -0.2097 0.0045,1-2|C -1.0233 -0.5381 -0.0058,0-1|C -2.3992 0.0954 0.0067,3-1|H -0.9161 -1.1656 -0.8983,3-1|H -0.9059 -1.1772 0.8772,3-1|H -3.1765 -0.6748 0.0064,4-1|H -2.5342 0.7201 0.8959,4-1|H -2.545 0.7316 -0.8726,4-1',
  'azidoethylene|C2H3N3|12841953|3d|8|7|N 0.0165 -0.6197 0|N -1.1257 -0.1244 0,0-2|N -2.1806 0.3121 0,1-2|C 0.9879 0.3376 0,0-1|C 2.302 0.0944 0,3-2|H 0.6783 1.3823 -1.0E-4,3-1|H 3.0149 0.9116 0,4-1|H 2.6867 -0.9197 1.0E-4,4-1',
  'azidomethane|CH3N3|79079|3d|7|6|N -0.5823 0.5724 0|N 0.581 0.1287 1.0E-4,0-2|N 1.6489 -0.272 0,1-2|C -1.6476 -0.4291 0,0-1|H -1.5905 -1.0613 -0.8922,3-1|H -2.6186 0.0745 -1.0E-4,3-1|H -1.5906 -1.0611 0.8923,3-1',
  'azidomethanol|CH3N3O|20562077|3d|8|7|O -1.7708 0.8093 -0.1617|N 0.0442 -0.8587 -0.2362|N 1.027 -0.1156 -0.058,1-2|N 1.9237 0.5692 0.1085,2-2|C -1.224 -0.4042 0.3473,0-1,1-1|H -1.1089 -0.2932 1.4321,4-1|H -1.9684 -1.1898 0.1803,4-1|H -2.6069 0.9653 0.3099,0-1',
  'azidomethoxyethylene|C3H5N3O|19418264|3d|12|11|O 0.8585 0.1504 -0.1836|N -1.3676 -0.9048 -0.2864|N -2.0753 0.0972 -0.0729,1-2|N -2.7196 1.0172 0.1255,2-2|C -0.0167 -0.8758 0.3039,0-1,1-1|C 2.0966 0.0675 0.3591,0-1|C 3.224 0.4483 -0.2456,5-2|H -0.1186 -0.7807 1.3941,4-1|H 0.4402 -1.8524 0.0988,4-1|H 2.1162 -0.3313 1.3648,5-1|H 4.1792 0.3569 0.259,6-1|H 3.2094 0.8554 -1.2504,6-1',
  'azidomethylamine|CH4N4|20760781|3d|9|8|N -2.389 -0.0557 0.0090|N -0.0010 -0.5426 -0.0061|N 1.1762 -0.1371 0,1-2|N 2.2524 0.2405 0.0056,2-2|C -1.0386 0.4948 -0.0084,0-1,1-1|H -0.9316 1.1235 -0.9,4-1|H -0.9177 1.143 0.8672,4-1|H -2.5091 -0.6671 -0.7975,0-1|H -2.4955 -0.6493 0.8306,0-1',
  'azidomethylperoxyacetylene|C3H3N3O2|20829082|3d|11|10|O 0.4643 0.8205 0.724|O 1.2134 0.6233 -0.5084,0-1|N -1.6385 0.5784 -0.5801|N -2.0176 -0.5243 -0.1435,2-2|N -2.3621 -1.5333 0.2615,3-2|C -0.7959 1.3738 0.3263,0-1,2-1|C 2.1472 -0.2675 -0.186,1-1|C 2.9893 -1.0709 0.1062,6-3|H -1.3551 1.5874 1.2447,5-1|H -0.601 2.3432 -0.1467,5-1|H 3.7366 -1.7839 0.3658,7-1',
  'azidooxymethane|CH3N3O|18427765|3d|8|7|O 0.9737 0.5051 0|N 0.0557 -0.5528 0,0-1|N -1.1183 -0.1438 0,1-2|N -2.1935 0.2366 0,2-2|C 2.2824 -0.0451 0,0-1|H 3.0036 0.7765 0,4-1|H 2.4405 -0.6513 -0.8973,4-1|H 2.4405 -0.6513 0.8974,4-1',
  'azinic acid|H3NO2|16020004|3d|6|5|O 1.1409 -0.2565 0|O -1.1073 -0.2806 0|N -0.0336 0.5371 0,0-1,1-1|H -0.0131 1.1698 0.823,2-1|H -0.0132 1.1698 -0.8229,2-1|H 1.8171 0.4423 0,0-1',
  'azonic acid|H3NO3|16020003|3d|7|6|O 1.1538 0.6469 0.1173|O -1.149 0.655 0.1173|O -0.0048 -1.2799 0.1255|N -1.0E-4 -0.022 -0.3601,0-1,1-1,2-1|H -0.0026 0.0103 -1.3978,3-1|H 1.8406 0.046 -0.2176,0-1|H -0.9941 0.5768 1.0737,1-1',
  'azonous acid|H3NO2|444361|3d|6|5|O -1.169 -0.2856 0|O 1.1687 -0.2858 0|N 3.0E-4 0.5714 0,0-1,1-1|H -0.0045 0.8982 -0.9652,2-1|H -1.6708 0.13 0.7213,0-1|H 0.735 -1.1524 0.0757,1-1',
  'azorous acid|H3NO3|457944|3d|7|6|O -1.3185 0.2945 0.1323|O 0.9151 0.9927 0.1321|O 0.4039 -1.2877 0.1319|N -6.0E-4 5.0E-4 -0.3963,0-1,1-1,2-1|H -1.4257 -0.4636 0.7311,0-1|H 0.315 1.4623 0.7354,1-1|H 0.5509 -1.7626 -0.7033,2-1',
  'biacetyl|C4H6O2|650|3d|12|11|O 1.3283 1.1606 2.0E-4|O -1.3283 1.1605 3.0E-4|C 0.7572 0.078 -4.0E-4,0-2|C -0.7573 0.0779 -4.0E-4,1-2,2-1|C 1.475 -1.2385 2.0E-4,2-1|C -1.4749 -1.2385 2.0E-4,3-1|H 1.222 -1.8043 0.8997,4-1|H 2.5543 -1.0595 -3.0E-4,4-1|H 1.2215 -1.8054 -0.8985,4-1|H -1.2219 -1.8044 0.8997,5-1|H -2.5543 -1.0597 -4.0E-4,5-1|H -1.2213 -1.8054 -0.8985,5-1',
  'bis(1-aminoethyl)amine|C4H13N3|19438601|3d|20|19|N 0.0020 -0.0422 -0.5532|N 1.688 1.1507 0.7081|N -1.7626 -1.1454 0.682|C 1.2309 -0.157 0.2383,0-1,1-1|C -1.2235 0.1366 0.2317,0-1,2-1|C 2.3282 -0.756 -0.6447,3-1|C -2.2631 0.8133 -0.6623,4-1|H 1.0866 -0.8236 1.096,3-1|H -1.0538 0.7844 1.0986,4-1|H -0.1142 -0.8603 -1.1507,0-1|H 2.5238 -0.139 -1.5299,5-1|H 2.0494 -1.7587 -0.9886,5-1|H 3.2678 -0.8515 -0.0881,5-1|H -2.501 0.2068 -1.5445,6-1|H -1.9013 1.7872 -1.0117,6-1|H -3.1963 0.9882 -0.1145,6-1|H 1.7986 1.7769 -0.0883,1-1|H 0.9776 1.5702 1.3046,1-1|H -2.62 -0.991 1.2112,2-1|H -1.1049 -1.5817 1.3259,2-1',
  'bis(2-aminoethoxy)amine|C4H13N3O2|18378120|3d|22|21|O 1.263 -1.017 -0.2822|O -0.9598 -0.2771 -0.3878|N -0.0254 -1.0753 0.3902,0-1,1-1|N 4.1662 1.1862 0.2127|N -4.4596 0.6663 0.2353|C 2.0124 0.0281 0.3206,0-1|C -2.1829 -0.2275 0.3321,1-1|C 3.3679 0.114 -0.3626,3-1,5-1|C -3.1819 0.6023 -0.4584,4-1,6-1|H 2.1409 -0.1828 1.39,5-1|H 1.4764 0.9796 0.2103,5-1|H -2.0102 0.2254 1.3169,6-1|H -2.5685 -1.2454 0.4738,6-1|H 3.2332 0.2884 -1.436,7-1|H 3.8965 -0.8413 -0.2674,7-1|H -2.7878 1.6129 -0.6154,8-1|H -3.3229 0.1662 -1.4537,8-1|H -0.3075 -2.0196 0.1285,2-1|H 5.0874 1.1941 -0.223,3-1|H 4.3207 1.0066 1.204,3-1|H -5.0975 1.2677 -0.2844,4-1|H -4.3346 1.1034 1.1475,4-1',
  'bis(2-aminoethyl)amine|C4H13N3|8111|3d|20|19|N 0.0012 -0.4417 0.0063|N -3.6475 0.3312 0.0019|N 3.6468 0.3319 -0.0113|C -1.2004 0.3856 0.0010,0-1|C 1.1998 0.3847 0.0075,0-1|C -2.4457 -0.4958 -0.0109,1-1,3-1|C 2.4458 -0.4959 0.0055,2-1,4-1|H -1.2058 1.0321 -0.8856,3-1|H -1.2146 1.0318 0.888,3-1|H 1.2098 1.0345 0.8918,4-1|H 1.2082 1.0282 -0.8814,4-1|H -0.0015 -1.049 0.8253,0-1|H -2.457 -1.1574 0.863,5-1|H -2.4569 -1.1269 -0.9066,5-1|H 2.454 -1.1516 -0.8724,6-1|H 2.4685 -1.1369 0.894,6-1|H -3.6649 0.8989 0.8482,1-1|H -4.4701 -0.269 0.044,1-1|H 3.6457 0.9536 0.7967,2-1|H 3.6336 0.9383 -0.8306,2-1',
  'bis(2-hydroperoxyethyl)amine|C4H11NO4|20656369|3d|20|19|O -3.5918 -0.4722 0.0077|O 3.5915 -0.4722 -0.0077|O -4.7303 0.4304 -0.0127,0-1|O 4.7302 0.4301 0.0126,1-1|N 7.0E-4 0.3296 0|C -1.2 -0.4956 0.0226,4-1|C 1.1997 -0.4949 -0.0226,4-1|C -2.4481 0.3723 0.0021,0-1,5-1|C 2.4481 0.3725 -0.0021,1-1,6-1|H -1.2229 -1.1681 -0.8442,5-1|H -1.2191 -1.1343 0.9147,5-1|H 1.2186 -1.1259 -0.92,6-1|H 1.2236 -1.1747 0.8387,6-1|H 0.014 0.9394 0.8172,4-1|H -2.4689 0.996 -0.8996,7-1|H -2.4791 1.024 0.8834,7-1|H 2.4697 0.9963 0.8996,8-1|H 2.4791 1.0241 -0.8834,8-1|H -4.9167 0.3774 0.9404,2-1|H 4.9052 0.3484 0.9658,3-1',
  'bis(aminomethyl)-ethyl-amine|C4H13N3|21691146|3d|20|19|N 0.0311 -0.0227 0.0992|N -0.4149 2.363 0.3267|N 2.3265 -0.772 0.3749|C -0.5964 -1.2928 -0.2882,0-1|C -0.7623 1.1267 -0.3741,0-1,1-1|C 1.4039 0.0229 -0.434,0-1,2-1|C -1.9878 -1.4251 0.2956,3-1|H -0.6473 -1.4035 -1.3789,3-1|H 0.0010 -2.1288 0.0956,3-1|H -0.6569 1.2634 -1.4576,4-1|H -1.8273 0.9973 -0.1733,4-1|H 1.4416 -0.3092 -1.4789,5-1|H 1.7966 1.045 -0.4211,5-1|H -2.0179 -1.1353 1.3515,6-1|H -2.7356 -0.8473 -0.2553,6-1|H -2.3081 -2.472 0.2391,6-1|H -1.0206 3.115 -8.0E-4,1-1|H 0.5324 2.6453 0.083,1-1|H 3.2726 -0.6649 0.0114,2-1|H 2.3416 -0.4018 1.3242,2-1',
  'bis(aminomethyl)-methyl-amine|C3H11N3|18000453|3d|17|16|N 0.0095 -0.0591 0.1673|N -2.4123 0.163 0.3337|N 2.4175 0.1837 0.3886|C -1.1895 0.6659 -0.2924,0-1,1-1|C 1.2361 0.5269 -0.4012,0-1,2-1|C -0.0611 -1.4803 -0.1961,0-1|H -1.0985 1.7267 -0.0316,3-1|H -1.2903 0.6006 -1.3825,3-1|H 1.3801 0.2304 -1.4473,4-1|H 1.1629 1.6212 -0.3894,4-1|H 0.8315 -2.0184 0.1426,5-1|H -0.158 -1.6259 -1.2784,5-1|H -0.9074 -1.9735 0.2943,5-1|H -3.2027 0.732 0.0333,1-1|H -2.3424 0.282 1.3434,1-1|H 3.2303 0.6649 0.0060,2-1|H 2.2979 0.5354 1.3375,2-1',
  'bis(aminomethyl)amine|C2H9N3|14324882|3d|14|13|N -1.0E-4 -0.3177 0.0084|N -2.3851 -0.3475 -0.0040|N 2.3851 -0.3475 -0.0041|C -1.2041 0.5063 -2.0E-4,0-1,1-1|C 1.2041 0.5064 -1.0E-4,0-1,2-1|H -1.2277 1.1347 -0.8969,3-1|H -1.235 1.1586 0.8797,3-1|H 1.2351 1.1585 0.8799,4-1|H 1.2277 1.1349 -0.8967,4-1|H 0 -0.9015 0.844,0-1|H -3.222 0.2333 0.0279,1-1|H -2.3958 -0.909 0.8462,1-1|H 3.2221 0.2332 0.0279,2-1|H 2.3958 -0.9092 0.846,2-1',
  'bis(bromomethyl)amine|C2H5Br2N|21501498|3d|10|9|Br 2.7597 0.5306 -0.0145|Br -2.7596 0.5306 -0.0145|N 0 0.1949 0.0409|C 1.1943 -0.6281 -0.0059,0-1,2-1|C -1.1943 -0.6281 -0.0060,1-1,2-1|H 0 0.8305 -0.7557,2-1|H 1.2553 -1.2299 -0.9172,3-1|H 1.2913 -1.2659 0.877,3-1|H -1.2553 -1.2298 -0.9174,4-1|H -1.2914 -1.2661 0.8769,4-1',
  'bis(chloromethoxy)methane|C3H6Cl2O2|14843538|3d|13|12|Cl -2.9846 -1.1378 -0.1309|Cl 3.0045 -1.1158 0.1246|O -1.114 0.6442 -0.4624|O 1.0909 0.6168 0.4711|C 6.0E-4 1.4071 -0.0017,2-1,3-1|C -1.6359 -0.2075 0.5476,0-1,2-1|C 1.6385 -0.2069 -0.5483,1-1,3-1|H 0.3418 2.0494 -0.821,4-1|H -0.3249 2.0621 0.8138,4-1|H -0.8857 -0.9217 0.8977,5-1|H -2.0161 0.383 1.3864,5-1|H 2.0122 0.4032 -1.376,6-1|H 0.9029 -0.929 -0.9132,6-1',
  'bis(chloromethyl)amine|C2H5Cl2N|21501495|3d|10|9|Cl 2.5861 0.4976 -0.0111|Cl -2.586 0.4976 -0.011|N -1.0E-4 0.2171 0.0295|C 1.1963 -0.6062 -0.0037,0-1,2-1|C -1.1964 -0.6061 -0.0038,1-1,2-1|H 1.0E-4 0.8404 -0.777,2-1|H 1.2507 -1.2211 -0.907,3-1|H 1.2775 -1.2414 0.8832,3-1|H -1.2507 -1.2209 -0.9073,4-1|H -1.2774 -1.2415 0.8827,4-1',
  'bis(chloromethyl)carbamic acid|C3H5Cl2NO2|23328839|3d|13|12|Cl -2.1268 -1.5934 -0.5369|Cl 2.5256 -0.9663 0.5361|O -1.2672 1.5593 0.62|O 0.6105 1.9873 -0.555|N 0.0611 -0.2181 -0.0167|C -0.8907 -1.112 0.6398,0-1,4-1|C 1.2226 -0.8221 -0.6579,1-1,4-1|C -0.1351 1.1655 -0.0293,2-1,3-2,4-1|H -1.3887 -0.621 1.4797,5-1|H -0.3778 -2.0059 1.0071,5-1|H 0.9737 -1.8106 -1.0543,6-1|H 1.5817 -0.1819 -1.4683,6-1|H -1.3794 2.5335 0.5976,2-1',
  'bis(ethylamino)amine|C4H13N3|20193784|3d|20|19|N -1.1714 -0.3892 0.0029|N 1.1717 -0.3867 0.0040|N -6.0E-4 0.4307 0.0050,0-1,1-1|C -2.3383 0.4843 -0.0017,0-1|C 2.3388 0.4848 -0.0024,1-1|C -3.6271 -0.3115 -0.0040,3-1|C 3.6267 -0.3126 -0.0039,4-1|H -2.3311 1.1396 0.8787,3-1|H -2.3301 1.1258 -0.892,3-1|H 2.3313 1.1361 -0.8857,4-1|H 2.3327 1.1305 0.8848,4-1|H -1.1756 -0.9636 0.8449,0-1|H 1.1718 -0.9693 -0.8324,1-1|H -0.0014 1.006 -0.838,2-1|H -3.6925 -0.9566 -0.8867,5-1|H -3.7049 -0.9431 0.8874,5-1|H -4.4897 0.3626 -0.0151,5-1|H 3.696 -0.9545 0.8808,6-1|H 3.6992 -0.9474 -0.8934,6-1|H 4.4901 0.3606 4.0E-4,6-1',
  'bis(isocyanomethyl)amine|C4H5N3|20762298|3d|12|11|N 0 -0.0472 0.0086|N -2.376 -0.0446 -0.0014|N 2.3759 -0.0448 -0.0013|C -1.2035 0.7779 -0.0014,0-1,1-1|C 1.2034 0.7779 -0.0012,0-1,2-1|C -3.3406 -0.7097 -0.0016,1-3|C 3.3407 -0.7095 -0.0017,2-3|H -1.0E-4 -0.6293 0.8452,0-1|H -1.2319 1.4076 -0.8981,3-1|H -1.2392 1.4283 0.8802,3-1|H 1.2319 1.4078 -0.8977,4-1|H 1.2391 1.428 0.8806,4-1',
  'bis(methoxymethyl)amine|C4H11NO2|17778175|3d|18|17|O 2.2711 -0.2353 -0.2256|O -1.8718 0.4388 -0.3271|N 0.0282 -1.0237 -0.1385|C 0.9417 0.0643 0.2069,0-1,2-1|C -1.3421 -0.7369 0.2884,1-1,2-1|C 3.1822 0.802 0.1133,0-1|C -3.2092 0.6908 0.0825,1-1|H 0.6267 0.9928 -0.2825,3-1|H 0.9493 0.216 1.293,3-1|H -1.9696 -1.5905 0.0083,4-1|H -1.3807 -0.6304 1.3795,4-1|H 0.3477 -1.8801 0.313,2-1|H 4.1759 0.5171 -0.2423,5-1|H 3.2243 0.9355 1.1986,5-1|H 2.8931 1.7395 -0.3712,5-1|H -3.5577 1.5977 -0.4188,6-1|H -3.255 0.8499 1.1641,6-1|H -3.8612 -0.1398 -0.2046,6-1',
  'bis(methylamino)methyl-methyl-amine|C4H13N3|17856193|3d|20|19|N -1.1118 -0.8272 -0.4067|N -0.1608 1.3763 -0.4068|N 1.2726 -0.5491 -0.4068|C 0 -1.0E-4 0.0936,0-1,1-1,2-1|C -1.2973 -2.0461 0.3755,0-1|C -1.1236 2.1464 0.3755,1-1|C 2.4209 -0.1001 0.3756,2-1|H 1.0E-4 -1.0E-4 1.1915,3-1|H -0.9401 -1.0605 -1.3836,0-1|H -0.4487 1.3441 -1.3836,1-1|H 1.3887 -0.2836 -1.3835,2-1|H -1.5302 -1.8129 1.4194,4-1|H -0.414 -2.6913 0.3396,4-1|H -2.1422 -2.6109 -0.0307,4-1|H -0.8051 2.2316 1.4194,5-1|H -2.124 1.7039 0.3397,5-1|H -1.1904 3.1604 -0.0308,5-1|H 2.3354 -0.4185 1.4194,6-1|H 2.5376 0.9875 0.3397,6-1|H 3.3325 -0.5492 -0.0306,6-1',
  'bis[(E)-2-aminovinyl]amine|C4H9N3|15102812|3d|16|15|N 4.0E-4 0.3858 -1.0E-4|N 3.6249 -0.2893 -2.0E-4|N -3.6251 -0.2891 2.0E-4|C 1.2072 -0.235 1.0E-4,0-1|C -1.2073 -0.2352 -1.0E-4,0-1|C 2.4181 0.3314 3.0E-4,1-1,3-2|C -2.4182 0.3314 -2.0E-4,2-1,4-2|H 2.0E-4 1.4002 1.0E-4,0-1|H 1.139 -1.3201 -2.0E-4,3-1|H -1.139 -1.3203 1.0E-4,4-1|H 2.5211 1.4115 4.0E-4,5-1|H -2.5209 1.4114 -3.0E-4,6-1|H 4.4728 0.2635 -7.0E-4,1-1|H 3.6756 -1.3002 -0.0012,1-1|H -3.6759 -1.3001 4.0E-4,2-1|H -4.4729 0.2637 -3.0E-4,2-1',
  'bis[amino(methoxy)methyl]amine|C4H13N3O2|6396050|3d|22|21|O -1.601 -0.5753 -0.7161|O 1.6037 -0.5744 0.7172|N -2.0E-4 1.0592 0.0018|N -2.2337 1.155 0.7988|N 2.2296 1.1567 -0.8026|C -1.1661 0.2489 0.3735,0-1,2-1,3-1|C 1.1659 0.2496 -0.3704,1-1,2-1,4-1|C -2.7415 -1.3604 -0.3921,0-1|C 2.7433 -1.3593 0.3899,1-1|H -0.9121 -0.3988 1.2212,5-1|H 0.9091 -0.3959 -1.2185,6-1|H 0.2547 1.6524 0.7906,2-1|H -1.8921 1.7396 1.5605,3-1|H -2.4524 1.7883 0.0312,3-1|H 2.4652 1.78 -0.0317,4-1|H 1.8746 1.7518 -1.5499,4-1|H -2.9121 -2.0624 -1.2132,7-1|H -3.635 -0.7373 -0.2929,7-1|H -2.5726 -1.9365 0.523,7-1|H 2.917 -2.0607 1.2109,8-1|H 3.6361 -0.7358 0.2872,8-1|H 2.5716 -1.9359 -0.5243,8-1',
  'boron|B|5462311|2d|1|0|B 2.0 0',
  'boryl borane|B2H4|29529|2d|6|5|B 2.5369 -0.25|B 3.403 0.25,0-1|H 2.0 0.06,0-1|H 2.5369 -0.87,0-1|H 3.9399 -0.06,1-1|H 3.403 0.87,1-1',
  'boryl silane|BH5Si|139334|2d|7|6|Si 2.5369 -0.2915|B 3.403 0.2085,0-1|H 2.0 -0.6015,0-1|H 2.2269 0.2454,0-1|H 2.8469 -0.8285,0-1|H 3.9399 -0.1015,1-1|H 3.403 0.8285,1-1',
  'borylenemethylenesilane|CH3BSi|139354|2d|6|5|Si 2.5369 -0.19|C 3.403 0.31,0-2|B 4.269 0.81,1-2|H 2.0 0.12,0-1|H 2.5369 -0.81,0-1|H 4.8059 0.5,2-1',
  'borylenephosphine|BH2P|140481|2d|4|3|P 2.5369 -0.25|B 3.403 0.25,0-2|H 2.0 0.06,0-1|H 3.9399 -0.06,1-1',
  'borylidyneborane|B2|6328200|2d|2|1|B 2.0 0|B 3.0 0,0-3',
  'borylidynephosphine|BP|88409|2d|2|1|P 3.0 0|B 2.0 0,0-3',
  'borylidynesilicon|BSi|14475333|2d|2|1|Si 3.0 0|B 2.0 0,0-3',
  'bromo(2-bromoethyl)amine|C2H5Br2N|21360601|3d|10|9|Br 2.8145 0.4763 0.0149|Br -2.7794 0.4541 0.0206|N -1.2253 -0.5606 -0.0019,1-1|C -0.0198 0.2585 -0.0435,2-1|C 1.21 -0.6283 0.01,0-1,3-1|H -0.0070 0.9498 0.8089,3-1|H -0.0028 0.8646 -0.9582,3-1|H 1.2474 -1.2293 0.9234,4-1|H 1.2864 -1.2848 -0.8617,4-1|H -1.2307 -1.2043 -0.7924,2-1',
  'bromo(3-bromopropyl)amine|C3H7Br2N|22291746|3d|13|12|Br -3.4974 0.2945 -6.0E-4|Br 3.4597 -0.2094 -0.0187|N 1.7876 0.5957 0.0165,1-1|C -0.6507 0.345 -0.0184|C 0.6973 -0.3725 0.0239,2-1,3-1|C -1.7965 -0.6533 -0.0026,0-1,3-1|H -0.736 1.0224 0.8414,3-1|H -0.7121 0.9697 -0.9191,3-1|H 0.7742 -1.0343 -0.8477,4-1|H 0.7512 -0.9961 0.9249,4-1|H -1.7867 -1.2744 0.8973,5-1|H -1.7948 -1.2934 -0.889,5-1|H 1.7051 1.2122 0.824,2-1',
  'bromo(diazo)methane|CHBrN2|22156330|3d|5|4|Br 2.005 -0.4328 0|N -0.7224 0.1204 0|N -1.7559 -0.3619 0,1-2|C 0.4733 0.6743 0,0-1,1-2|H 0.5777 1.7691 1.0E-4,3-1',
  'bromo(dimethyl)amine|C2H6BrN|66293|3d|10|9|Br 1.6992 -3.0E-4 0.0955|N -0.1111 0 -0.3487,0-1|C -0.7938 1.2007 0.1266,1-1|C -0.7943 -1.2004 0.1266,1-1|H -0.7876 1.2762 1.2203,2-1|H -1.8359 1.2115 -0.2123,2-1|H -0.3249 2.1025 -0.2836,2-1|H -1.8365 -1.2108 -0.2122,3-1|H -0.7882 -1.276 1.2203,3-1|H -0.3259 -2.1024 -0.2836,3-1',
  'bromo(ethyl)amine|C2H6BrN|14416815|3d|10|9|Br 2.1519 0.1486 0.0174|N 0.429 -0.5415 -0.018,0-1|C -0.5933 0.4973 -0.0204,1-1|C -1.9876 -0.1044 0.021,2-1|H -0.4739 1.1494 0.8532,2-1|H -0.5025 1.1207 -0.9179,2-1|H -2.1715 -0.7383 -0.853,3-1|H -2.1292 -0.7122 0.9211,3-1|H -2.7422 0.6887 0.027,3-1|H 0.3033 -1.1487 -0.8271,1-1',
  'bromo(isocyano)methane|C2H2BrN|21996826|3d|6|5|Br 1.9747 -0.519 0|N -0.731 0.1303 0|C 0.5348 0.783 0,0-1,1-1|C -1.7786 -0.3943 0,1-3|H 0.6509 1.3977 -0.8957,2-1|H 0.651 1.3977 0.8957,2-1',
  'bromo(isopropyl)amine|C3H8BrN|10670881|3d|13|12|Br 2.2577 -0.0339 -0.1311|N 0.5947 -0.7214 0.3179,0-1|C -0.5027 0.0015 -0.3232,1-1|C -0.5277 1.4525 0.1491,2-1|C -1.8219 -0.6987 -0.0127,2-1|H -0.3727 -0.0176 -1.4129,2-1|H -1.4274 1.9553 -0.2246,3-1|H -0.5498 1.5217 1.243,3-1|H 0.3237 2.0354 -0.2151,3-1|H -1.8061 -1.7377 -0.3602,4-1|H -2.6553 -0.1946 -0.5138,4-1|H -2.0316 -0.7047 1.063,4-1|H 0.4691 -0.7156 1.3297,1-1',
  'bromo(methyl)amine|CH4BrN|139111|3d|7|6|Br -1.4764 0.2354 0|N 0.1881 -0.5915 0,0-1|C 1.2883 0.3561 0,1-1|H 2.2382 -0.1874 0.0197,2-1|H 1.2624 0.9992 0.8861,2-1|H 1.2809 0.9842 -0.8971,2-1|H 0.2737 -1.2069 -0.808,1-1',
  'bromo(propyl)amine|C3H8BrN|22649794|3d|13|12|Br 2.7416 0.3628 -0.0199|N 1.1359 -0.568 0.0099,0-1|C -1.3129 -0.5038 -0.0129|C -0.0247 0.3141 0.0337,1-1,2-1|C -2.5399 0.3949 -0.0107,2-1|H -1.3299 -1.1287 -0.9142,2-1|H -1.363 -1.1787 0.8502,2-1|H -0.0155 0.9297 0.9416,3-1|H -0.0016 0.9899 -0.8302,3-1|H -2.5731 1.0114 0.8933,4-1|H -2.5414 1.0595 -0.8806,4-1|H -3.452 -0.2091 -0.0435,4-1|H 1.1039 -1.1994 0.8096,1-1',
  'bromo-ethyl-methyl-amine|C3H8BrN|19746595|3d|13|12|Br 2.0691 -0.6359 -0.0076|N 0.3785 0.083 0.3086,0-1|C -0.6834 -0.7286 -0.2807,1-1|C -2.0407 -0.1865 0.124,2-1|C 0.2765 1.468 -0.1443,1-1|H -0.6092 -0.7734 -1.3747,2-1|H -0.6089 -1.7574 0.0935,2-1|H -2.1063 -0.0158 1.2043,3-1|H -2.2956 0.7411 -0.3981,3-1|H -2.8171 -0.9145 -0.1371,3-1|H 1.1229 2.0582 0.2285,4-1|H -0.6114 1.9675 0.2559,4-1|H 0.2702 1.5506 -1.2375,4-1',
  'bromoacetylene|C2HBr|136381|3d|4|3|Br -1.6667 2.0E-4 0|C 0.2334 -6.0E-4 -1.0E-4,0-1|C 1.4334 4.0E-4 1.0E-4,1-3|H 2.4983 0.0012 2.0E-4,2-1',
  'bromoamine|BrH2N|123346|3d|4|3|Br -0.9271 0 0|N 0.9271 0 0,0-1|H 1.2822 0.5968 -0.7457,1-1|H 1.2822 -0.9349 -0.1955,1-1',
  'bromocyanamide|CHBrN2|21662403|3d|5|4|Br 1.926 -0.479 0|N 0.5104 0.7194 0,0-1|N -1.7414 -0.371 0|C -0.695 0.1306 0,1-1,2-3|H 0.6999 1.5719 0.5423,1-1',
  'bromoethane|C2H5Br|6332|3d|8|7|Br 1.5219 0.2493 0|C -0.2078 -0.6391 0,0-1|C -1.3141 0.3898 0,1-1|H -0.2423 -1.2681 -0.8931,1-1|H -0.2423 -1.2681 0.8931,1-1|H -2.2907 -0.1043 0,2-1|H -1.2605 1.0329 0.885,2-1|H -1.2606 1.0329 -0.885,2-1',
  'bromoethylene|C2H3Br|11641|3d|6|5|Br -1.5208 -0.1828 0|C 0.2125 0.4719 0,0-1|C 1.3083 -0.2891 0,1-2|H 0.2713 1.5533 0,1-1|H 2.2917 0.1684 0,2-1|H 1.2535 -1.3723 0,2-1',
  'bromohydrazine|BrH3N2|21832303|3d|6|5|Br 1.4513 -0.231 0|N -0.2065 0.5999 0,0-1|N -1.2448 -0.3688 0,1-1|H -0.3062 1.1932 0.8225,1-1|H -1.1348 -0.9712 -0.8144,2-1|H -1.1361 -0.9723 0.8139,2-1',
  'bromomethane|CH3Br|6323|3d|5|4|Br -0.9674 0 0|C 0.9674 0 0,0-1|H 1.306 -1.0339 0.0805,1-1|H 1.306 0.4472 -0.9357,1-1|H 1.306 0.5868 0.8552,1-1',
  'bromomethyl(methyl)amine|C2H6BrN|22114473|3d|10|9|Br -2.1676 -0.1815 -0.0161|N 0.5982 -0.475 0.0226|C -0.3819 0.5958 0.0153,0-1,1-1|C 1.9514 0.0606 -0.0218,1-1|H 0.4807 -1.0332 0.8672,1-1|H -0.3113 1.2166 -0.8825,2-1|H -0.3286 1.2197 0.9121,2-1|H 2.1187 0.6391 -0.9362,3-1|H 2.6705 -0.7644 -0.0183,3-1|H 2.1608 0.6941 0.8464,3-1',
  'bromomethylamine|CH4BrN|17896071|3d|7|6|Br 1.5077 0.2316 0|N -1.2712 0.3904 0|C -0.2365 -0.6221 0,0-1,1-1|H -0.2875 -1.2425 -0.8978,2-1|H -0.2877 -1.252 0.8915,2-1|H -2.1853 -0.0572 0.0478,1-1|H -1.1877 0.9593 0.8412,1-1',
  'but-1-en-1-ol|C4H8O|143400|3d|13|12|O -2.3439 0.2445 -0.1236|C 1.3214 -0.5844 0.176|C 2.1705 0.6533 -0.069,1-1|C -0.0704 -0.4073 -0.3522,1-1|C -1.0775 0.094 0.3688,0-1,3-2|H 1.2959 -0.7996 1.2511,1-1|H 1.7793 -1.4553 -0.3064,1-1|H 3.1858 0.4947 0.3083,2-1|H 2.2393 0.8809 -1.1381,2-1|H 1.7547 1.5292 0.4404,2-1|H -0.2487 -0.6956 -1.385,3-1|H -0.9899 0.4145 1.3972,4-1|H -2.8837 0.6227 0.5923,0-1',
  'but-1-en-1-one oxime|C4H7NO|19751141|3d|13|12|O 2.0459 -1.02 0.2419|N 1.8038 0.2624 -0.2546,0-1|C -1.6385 0.0652 0.601|C -2.3213 -0.7998 -0.4468,2-1|C -0.5686 0.9214 -0.0064,2-1|C 0.6787 0.5709 -0.1351,1-2,4-2|H -2.3808 0.7122 1.0821,2-1|H -1.2158 -0.5727 1.3862,2-1|H -1.6111 -1.4858 -0.9207,3-1|H -3.1117 -1.3996 0.0159,3-1|H -2.778 -0.1863 -1.2309,3-1|H -0.8811 1.87 -0.4336,4-1|H 2.9979 -1.1203 0.0715,0-1',
  'but-1-en-1-one|C4H6O|140674|3d|11|10|O -2.1713 -0.4583 -0.1478|C 1.2548 0.4375 -0.4302|C 2.0747 -0.7021 0.1537,1-1|C -0.0123 0.6536 0.3406,1-1|C -1.146 0.0693 0.0836,0-2,3-2|H 1.0294 0.2272 -1.4823,1-1|H 1.8448 1.3609 -0.4098,1-1|H 2.3392 -0.5055 1.1983,2-1|H 1.5257 -1.649 0.1133,2-1|H 3.0037 -0.8268 -0.4119,2-1|H 0.0489 1.2884 1.22,3-1',
  'but-1-en-2-ol|C4H8O|143854|3d|13|12|O -1.0426 1.2351 -0.1465|C 0.87 -0.0289 0.6531|C 1.9196 -0.0458 -0.449,1-1|C -0.5267 -0.022 0.1019,0-1,1-1|C -1.2204 -1.1384 -0.1594,3-2|H 1.0187 0.8493 1.2926,1-1|H 1.0151 -0.9047 1.2977,1-1|H 1.825 -0.9397 -1.0747,2-1|H 2.9239 -0.0437 -0.0134,2-1|H 1.8294 0.8341 -1.0948,2-1|H -2.2242 -1.0954 -0.5681,4-1|H -0.7967 -2.119 0.0295,4-1|H -1.9395 1.1292 -0.5078,0-1',
  'but-1-en-3-yn-2-ol|C4H4O|145406|3d|9|8|O 1.2072 1.1901 0|C 0.5387 -0.0179 0,0-1|C 1.2225 -1.1672 0,1-2|C -0.8839 -0.0089 1.0E-4,1-1|C -2.0844 0.0038 -1.0E-4,3-3|H 2.3077 -1.1792 -1.0E-4,2-1|H 0.7193 -2.1294 0,2-1|H 2.1641 1.0152 -1.0E-4,0-1|H -3.1494 0.015 -2.0E-4,4-1',
  'but-1-en-3-yne|C4H4|12720|3d|8|7|C -0.7236 -0.5008 1.0E-4|C -1.7149 0.3956 0,0-2|C 0.6414 -0.1097 -3.0E-4,0-1|C 1.7971 0.215 1.0E-4,2-3|H -0.9561 -1.5606 5.0E-4,0-1|H -2.7489 0.0672 3.0E-4,1-1|H -1.5245 1.4639 -4.0E-4,1-1|H 2.8223 0.5032 5.0E-4,3-1',
  'but-1-en-3-ynylideneamine|C4H3N|20650101|3d|8|7|N 2.1642 0.5148 0|C 0.0659 -0.7895 0|C 1.1669 -0.1017 0,0-2,1-2|C -1.1722 -0.1006 0,1-1|C -2.2249 0.477 0,3-3|H 0.0841 -1.8727 9.0E-4,1-1|H 1.9835 1.5249 0,0-1|H -3.1585 0.9894 1.0E-4,4-1',
  'but-1-ene-1,1-diol|C4H8O2|12429743|3d|14|13|O 2.1323 0.6192 0.3196|O 0.9485 -1.3698 -0.1181|C -1.5139 0.1653 -0.5974|C -2.3405 -0.1478 0.6402,2-1|C -0.1702 0.726 -0.2289,2-1|C 0.9439 0.0071 -0.0153,0-1,1-1,4-2|H -1.4257 -0.7243 -1.2301,2-1|H -2.0415 0.9091 -1.2066,2-1|H -1.8616 -0.9171 1.2553,3-1|H -3.3294 -0.5165 0.3493,3-1|H -2.4823 0.7448 1.259,3-1|H -0.1174 1.8072 -0.1186,4-1|H 2.7792 -0.1005 0.4219,0-1|H 0.0453 -1.6955 -0.2542,1-1',
  'but-1-ene-1,3-dione|C4H4O2|12642904|3d|10|9|O -0.8738 -1.3272 -0.0026|O 2.5065 -0.1908 6.0E-4|C -2.3134 0.5781 -0.0017|C -0.9703 -0.1019 0.0064,0-2,2-1|C 0.2276 0.7744 -0.0020,3-1|C 1.4234 0.2674 -6.0E-4,1-2,4-2|H -2.2274 1.6328 0.2731,2-1|H -2.9653 0.0921 0.7297,2-1|H -2.7503 0.5019 -1.0005,2-1|H 0.0873 1.8485 -0.0146,4-1',
  'but-1-ene-1,4-diol|C4H8O2|122526|3d|14|13|O 2.9055 0.2866 -0.0125|O -2.8882 0.3581 -0.0105|C 0.7505 -0.7986 0.0126|C 1.505 0.5284 0.0070,0-1,2-1|C -0.754 -0.7363 -0.0113,2-1|C -1.5189 0.3617 0.0148,1-1,4-2|H 1.0598 -1.3765 0.8927,2-1|H 1.0777 -1.391 -0.8517,2-1|H 1.251 1.1321 -0.8707,3-1|H 1.2787 1.1126 0.9046,3-1|H -1.2552 -1.7016 -0.0515,4-1|H -1.1296 1.3696 0.0572,5-1|H 3.1059 -0.2115 -0.8232,0-1|H -3.176 1.2874 0.0177,1-1',
  'but-1-ene-2,3-diol|C4H8O2|21275995|3d|14|13|O 1.2729 -1.0342 0.6829|O -0.9147 0.7999 1.0927|C 0.6829 -0.2961 -0.3851,0-1|C 1.4937 0.9719 -0.6291,2-1|C -0.7455 0.0082 -0.0281,1-1,2-1|C -1.7893 -0.4498 -0.7333,4-2|H 0.7289 -0.9271 -1.2804,2-1|H 1.5698 1.5806 0.279,3-1|H 2.52 0.7158 -0.915,3-1|H 1.0556 1.5815 -1.426,3-1|H 2.1916 -1.2308 0.4315,0-1|H -2.8086 -0.2126 -0.448,5-1|H -1.6475 -1.0715 -1.6108,5-1|H -1.8686 0.9323 1.2299,1-1',
  'but-1-ene|C4H8|7844|3d|12|11|C 0.6535 0.5821 -0.2692|C 1.6682 -0.4971 0.0749,0-1|C -0.6714 0.3152 0.3797,0-1|C -1.6504 -0.4002 -0.1854,2-2|H 0.5393 0.6385 -1.3584,0-1|H 1.0214 1.5611 0.0578,0-1|H 2.6313 -0.2725 -0.3946,1-1|H 1.3411 -1.48 -0.2809,1-1|H 1.8267 -0.5611 1.1567,1-1|H -0.8252 0.7131 1.3793,2-1|H -2.5832 -0.5681 0.3414,3-1|H -1.5384 -0.8286 -1.1753,3-1',
  'but-1-enylideneamine|C4H7N|18414853|3d|12|11|N -2.1689 -0.4578 0.1479|C 1.2545 0.4382 0.4297|C 2.0748 -0.7016 -0.1534,1-1|C -0.0133 0.6528 -0.3408,1-1|C -1.1472 0.0683 -0.0833,0-2,3-2|H 1.8439 1.362 0.408,1-1|H 1.0295 0.229 1.4822,1-1|H 1.5262 -1.6487 -0.1118,2-1|H 3.0041 -0.8253 0.4119,2-1|H 2.3387 -0.5059 -1.1983,2-1|H 0.048 1.2871 -1.2208,3-1|H -2.0406 -1.2889 0.7359,0-1',
  'but-1-yn-1-ol|C4H6O|15129470|3d|11|10|O 2.4832 0.2631 -4.0E-4|C -1.4178 -0.6069 -3.0E-4|C -2.2667 0.6531 0,1-1|C 0.0145 -0.2848 2.0E-4,1-1|C 1.1867 -0.0246 5.0E-4,0-1,3-3|H -1.662 -1.2096 -0.8821,1-1|H -1.6624 -1.2103 0.8809,1-1|H -3.3305 0.3951 -4.0E-4,2-1|H -2.0654 1.2658 0.8855,2-1|H -2.0648 1.2666 -0.8849,2-1|H 2.6314 1.1664 0.3268,0-1',
  'but-1-yne-1,3-diol|C4H6O2|22729408|3d|12|11|O -1.6992 -1.1877 0.2333|O 2.8192 0.0292 0.1553|C -1.1398 -0.0348 -0.3896,0-1|C -1.7983 1.1953 0.2153,2-1|C 0.3143 -0.0104 -0.1883,2-1|C 1.5038 0.0084 -0.026,1-1,4-3|H -1.3644 -0.0897 -1.4603,2-1|H -1.6363 1.2389 1.2988,3-1|H -1.4077 2.1177 -0.227,3-1|H -2.8824 1.168 0.0603,3-1|H -2.6549 -1.1853 0.0533,0-1|H 3.0784 0.8081 0.676,1-1',
  'but-1-yne-1,4-diol|C4H6O2|13931173|3d|12|11|O -1.9328 1.1529 -0.223|O 2.7831 0.4767 0.0971|C -0.9106 -1.0265 -0.2077|C -1.9432 -0.1091 0.4329,0-1,2-1|C 0.4471 -0.4721 -0.0948,2-1|C 1.5564 -0.0219 -0.0044,1-1,4-3|H -1.1477 -1.1629 -1.2693,2-1|H -0.9508 -2.0118 0.269,2-1|H -1.7237 0.0586 1.4924,3-1|H -2.948 -0.5356 0.3525,3-1|H -2.156 0.9995 -1.157,0-1|H 2.7484 1.4222 0.3202,1-1',
  'but-1-yne|C4H6|7846|3d|10|9|C 0.7203 -0.6395 0|C 1.7254 0.4999 0,0-1|C -0.6585 -0.1348 0,0-1|C -1.7872 0.2745 0,2-3|H 0.8846 -1.2692 0.8815,0-1|H 0.8846 -1.2692 -0.8814,0-1|H 1.605 1.1338 0.8853,1-1|H 1.6048 1.1338 -0.8852,1-1|H 2.7466 0.1061 0,1-1|H -2.7883 0.6377 0,3-1',
  'but-1-ynylamine|C4H7N|19043612|3d|12|11|N 2.5703 0.266 0|C -1.4428 -0.6026 -1.0E-4|C -2.2841 0.6624 0,1-1|C -0.0085 -0.2892 1.0E-4,1-1|C 1.1651 -0.0365 0,0-1,3-3|H -1.6907 -1.2042 -0.8816,1-1|H -1.6909 -1.2043 0.8813,1-1|H -2.079 1.274 0.8853,2-1|H -2.0788 1.2743 -0.8852,2-1|H -3.3494 0.4106 -1.0E-4,2-1|H 3.098 0.3528 0.862,0-1|H 3.0872 0.4031 -0.862,0-1',
  'but-1-ynylphosphine|C4H7P|21095286|3d|12|11|P -2.8785 -0.2733 -1.0E-4|C 1.531 0.5875 -2.0E-4|C 2.3448 -0.6955 0,1-1|C 0.0906 0.305 2.0E-4,1-1|C -1.0878 0.0762 1.0E-4,0-1,3-3|H 1.7918 1.1833 -0.8818,1-1|H 1.7922 1.1838 0.8811,1-1|H 2.1264 -1.3024 0.8854,2-1|H 2.126 -1.303 -0.885,2-1|H 3.4152 -0.467 -3.0E-4,2-1|H -3.2607 0.6455 1.0058,0-1|H -2.8636 -1.3892 0.8697,0-1',
  'but-2-en-1-ol|C4H8O|20024|3d|13|12|O -2.2386 0.5331 -0.1285|C -1.341 -0.5581 0.0212,0-1|C 0.0043 -0.0258 0.3931,1-1|C 1.1144 -0.2377 -0.3286,2-2|C 2.4609 0.2885 0.0428,3-1|H -1.7191 -1.2051 0.8182,1-1|H -1.329 -1.1326 -0.9104,1-1|H 0.0649 0.5583 1.308,2-1|H 1.0566 -0.8241 -1.2419,3-1|H 3.1617 -0.5414 0.1748,4-1|H 2.8405 0.9359 -0.7536,4-1|H 2.4389 0.8674 0.9715,4-1|H -1.923 1.0753 -0.8719,0-1',
  'but-2-en-2-ol|C4H8O|140834|3d|13|12|O -1.6486 -0.7797 3.0E-4|C -0.477 -0.0485 -3.0E-4,0-1|C 0.7215 -0.6529 -2.0E-4,1-2|C -0.6407 1.4396 0,1-1|C 2.0447 0.0415 2.0E-4,2-1|H 0.7534 -1.7401 0.0146,2-1|H 0.232 1.978 0.3779,3-1|H -1.4755 1.727 0.6493,3-1|H -0.8622 1.7942 -1.0114,3-1|H 2.7291 -0.4915 -0.6686,4-1|H 2.004 1.0736 -0.355,4-1|H 2.4772 0.0259 1.005,4-1|H -2.3932 -0.1556 -0.0409,0-1',
  'but-2-enal|C4H6O|20138|3d|11|10|O -2.3537 0.237 4.0E-4|C 1.1359 -0.3976 2.0E-4|C 2.5002 0.2099 2.0E-4,1-1|C 0.0089 0.3239 -5.0E-4,1-2|C -1.2913 -0.3731 -3.0E-4,0-2,3-1|H 1.0939 -1.4838 8.0E-4,1-1|H 3.0526 -0.1152 -0.8867,2-1|H 3.0524 -0.1143 0.8875,2-1|H 2.4672 1.3041 -3.0E-4,2-1|H 0.0090 1.4073 -0.0010,3-1|H -1.2553 -1.4754 1.0E-4,4-1',
  'but-2-enamide|C4H7NO|31877|3d|13|12|O 1.3181 -1.2511 0|N 2.0395 0.9338 -2.0E-4|C -1.3601 -0.3125 -1.0E-4|C -0.3009 0.5076 3.0E-4,2-2|C -2.7733 0.1712 -1.0E-4,2-1|C 1.0767 -0.049 1.0E-4,0-2,1-1,3-1|H -1.2259 -1.3909 -6.0E-4,2-1|H -0.427 1.5853 7.0E-4,3-1|H -3.2943 -0.2013 -0.8874,4-1|H -3.2946 -0.2019 0.8868,4-1|H -2.8387 1.2639 3.0E-4,4-1|H 1.8178 1.9245 -1.0E-4,1-1|H 3.0253 0.6933 -4.0E-4,1-1',
  'but-2-ene-1,1,4,4-tetrol|C4H8O4|5243648|3d|16|15|O 2.417 -1.0395 0.7677|O 2.658 0.9739 -0.4015|O -2.1089 0.9588 0.9215|O -2.7595 -0.9683 -0.2304|C 1.8911 -0.2149 -0.2639,0-1,1-1|C -2.0091 0.2381 -0.2977,2-1,3-1|C 0.497 0.1748 0.1199,4-1|C -0.5857 -0.1228 -0.6156,5-1,6-2|H 1.9069 -0.7668 -1.2109,4-1|H -2.4 0.8586 -1.1125,5-1|H 0.3862 0.7272 1.0495,6-1|H -0.4434 -0.6733 -1.5441,7-1|H 3.1007 -1.6012 0.365,0-1|H 3.3853 0.7761 -1.0157,1-1|H -2.9018 1.5182 0.8606,2-1|H -3.6702 -0.7543 -0.4954,3-1',
  'but-2-ene-1,1-diol|C4H8O2|5251020|3d|14|13|O 1.3386 1.2823 0.135|O 1.8885 -0.979 0.3534|C 1.1432 -0.0225 -0.3898,0-1,1-1|C -0.3024 -0.4293 -0.3446,2-1|C -1.3243 0.3069 0.1185,3-2|C -2.7435 -0.1585 0.1275,4-1|H 1.4764 -0.041 -1.434,2-1|H -0.5181 -1.4205 -0.74,3-1|H -1.1459 1.3018 0.5161,4-1|H -2.8538 -1.1662 -0.2852,5-1|H -3.3622 0.5222 -0.4652,5-1|H -3.1261 -0.1664 1.1527,5-1|H 2.1283 1.6503 -0.2964,0-1|H 2.7784 -1.0147 -0.0367,1-1',
  'but-2-ene-1,4-diol|C4H8O2|8065|3d|14|13|O -2.8455 -0.401 0.0531|O 2.8485 0.3941 -0.0518|C -0.5516 0.0022 -0.3826|C 0.5515 0.0057 0.3799,2-2|C -1.8499 0.6124 0.0337,0-1,2-1|C 1.8469 -0.6134 -0.0322,1-1,3-1|H -0.5218 -0.4648 -1.364,2-1|H 0.5195 0.4705 1.3623,3-1|H -2.1519 1.3759 -0.6892,4-1|H -1.8036 1.0772 1.0236,4-1|H 1.7947 -1.0601 -1.0298,5-1|H 2.1437 -1.3923 0.6769,5-1|H -2.5948 -1.0484 0.7345,0-1|H 2.9476 0.7326 0.8546,1-1',
  'but-2-enedial|C4H4O2|75389|3d|10|9|O -2.9289 -0.1805 -7.0E-4|O 2.9289 0.1805 -6.0E-4|C -0.5703 -0.3473 4.0E-4|C 0.5704 0.3473 4.0E-4,2-2|C -1.8465 0.3935 3.0E-4,0-2,2-1|C 1.8465 -0.3936 2.0E-4,1-2,3-1|H -0.6107 -1.43 5.0E-4,2-1|H 0.6108 1.4301 3.0E-4,3-1|H -1.7732 1.494 5.0E-4,4-1|H 1.7732 -1.494 5.0E-4,5-1',
  'but-2-enediamide|C4H6N2O2|69395|3d|14|13|O 2.1939 -1.2628 9.0E-4|O -2.1942 1.2628 0.0010|N 2.8331 0.9474 -7.0E-4|N -2.833 -0.9475 -0.0010|C 0.5092 0.4346 -3.0E-4|C -0.509 -0.4345 4.0E-4,4-2|C 1.9075 -0.0707 -3.0E-4,0-2,2-1,4-1|C -1.9075 0.0706 -1.0E-4,1-2,3-1,5-1|H 0.3516 1.508 -0.0011,4-1|H -0.3514 -1.5079 0.0010,5-1|H 2.5748 1.9293 -0.0013,2-1|H 3.8272 0.7437 -4.0E-4,2-1|H -2.5748 -1.9293 -0.0016,3-1|H -3.8271 -0.7436 -0.0012,3-1',
  'but-2-enedinitrile|C4H2N2|12994|3d|8|7|N 2.9829 0.1524 2.0E-4|N -2.9827 -0.1529 2.0E-4|C 0.4774 -0.469 -2.0E-4|C -0.4775 0.4693 -1.0E-4,2-2|C 1.8561 -0.1245 0,0-3,2-1|C -1.856 0.1247 -1.0E-4,1-3,3-1|H 0.2229 -1.5246 -2.0E-4,2-1|H -0.223 1.5249 -1.0E-4,3-1',
  'but-2-enediohydrazide|C4H8N4O2|19058|3d|18|17|O -2.0574 1.461 -8.0E-4|O 2.0563 -1.4637 -8.0E-4|N -2.9026 -0.7047 5.0E-4|N 2.9022 0.7021 5.0E-4|N -4.2179 -0.284 -8.0E-4,2-1|N 4.2235 0.2948 -9.0E-4,3-1|C -0.5483 -0.3869 8.0E-4|C 0.5463 0.3842 8.0E-4,6-2|C -1.898 0.2443 3.0E-4,0-2,2-1,6-1|C 1.8958 -0.2471 4.0E-4,1-2,3-1,7-1|H -0.4893 -1.4703 7.0E-4,6-1|H 0.4876 1.4675 9.0E-4,7-1|H -2.7239 -1.7043 0.0010,2-1|H 2.7203 1.701 0.0010,3-1|H -4.6635 -0.7052 0.8133,4-1|H -4.6623 -0.7065 -0.8148,4-1|H 4.3601 -0.3009 0.8148,5-1|H 4.3588 -0.2994 -0.8178,5-1',
  'but-2-enedioic acid|C4H3O4|45038243|2d|11|10|O 2.5369 0.25|O 6.8671 -0.25|O 3.403 -1.25|O 6.001 1.25|C 4.269 0.25|C 3.403 -0.25,0-1,2-2,4-1|C 5.135 -0.25,4-2|C 6.001 0.25,1-1,3-2,6-1|H 4.269 0.87,4-1|H 2.0 -0.06,0-1|H 7.404 0.06,1-1',
  'but-2-enenitrile|C4H5N|20913|3d|10|9|N 2.3966 -0.2208 -1.0E-4|C -2.5229 -0.0086 -1.0E-4|C -1.0775 -0.3839 1.0E-4,1-1|C -0.0789 0.509 1.0E-4,2-2|C 1.2827 0.1044 0,0-3,3-1|H -3.0145 -0.4195 0.887,1-1|H -2.6704 1.076 -2.0E-4,1-1|H -3.0143 -0.4197 -0.8872,1-1|H -0.8557 -1.4488 2.0E-4,2-1|H -0.2908 1.5732 -1.0E-4,3-1',
  'but-2-ene|C4H8|12220|3d|12|11|C -0.5402 -0.3969 -2.0E-4|C 0.5401 0.3968 -2.0E-4,0-2|C -1.9442 0.1103 2.0E-4,0-1|C 1.9442 -0.1102 2.0E-4,1-1|H -0.4135 -1.4763 -1.0E-4,0-1|H 0.4133 1.4763 -2.0E-4,1-1|H -2.4714 -0.2536 0.8874,2-1|H -1.9907 1.2039 4.0E-4,2-1|H -2.4718 -0.2533 -0.8868,2-1|H 2.4714 0.2537 0.8874,3-1|H 1.991 -1.2038 3.0E-4,3-1|H 2.4718 0.2536 -0.8868,3-1',
  'but-2-enohydrazide|C4H8N2O|219399|3d|15|14|O 0.7221 -1.4034 0|N 1.6141 0.7439 2.0E-4|N 2.9202 0.2955 -1.0E-4,1-1|C -0.7451 0.4762 -2.0E-4|C 0.5896 -0.1835 2.0E-4,0-2,1-1,3-1|C -1.8645 -0.2599 0,3-2|C -3.2364 0.3312 0,5-1|H -0.7898 1.5603 -5.0E-4,3-1|H -1.8142 -1.3454 4.0E-4,5-1|H -3.7846 -1.0E-4 0.8873,6-1|H -3.7847 -6.0E-4 -0.8869,6-1|H -3.2173 1.4256 -3.0E-4,6-1|H 1.4565 1.747 2.0E-4,1-1|H 3.3741 0.7076 0.8141,2-1|H 3.374 0.7083 -0.814,2-1',
  'but-2-enylideneamine|C4H7N|20770472|3d|12|11|N 2.4206 -0.2243 -1.0E-4|C -1.1506 0.3949 1.0E-4|C -2.5174 -0.2068 -1.0E-4,1-1|C -0.0264 -0.3311 2.0E-4,1-2|C 1.2738 0.3673 0,0-2,3-1|H -1.1047 1.481 0,1-1|H -3.0682 0.1202 -0.8873,2-1|H -3.0684 0.1201 0.887,2-1|H -2.489 -1.3011 -1.0E-4,2-1|H -0.0298 -1.4144 2.0E-4,3-1|H 1.2407 1.4704 -1.0E-4,4-1|H 3.1676 0.4793 -2.0E-4,0-1',
  'but-2-yn-1-ol|C4H6O|12991|3d|11|10|O -2.2056 0.6469 0|C -1.4709 -0.5689 -1.0E-4,0-1|C 2.5737 0.2443 -1.0E-4|C -0.0374 -0.279 1.0E-4,1-1|C 1.1401 -0.0432 2.0E-4,2-1,3-3|H -1.7499 -1.1429 0.8888,1-1|H -1.7498 -1.1427 -0.8892,1-1|H 3.1514 -0.6569 -0.2264,2-1|H 2.896 0.6178 0.9765,2-1|H 2.8186 1.0018 -0.7507,2-1|H -3.1489 0.4107 -1.0E-4,0-1',
  'but-2-ynal|C4H4O|136875|3d|9|8|O 2.2426 -0.4977 0|C -2.5927 -0.1934 -1.0E-4|C -1.148 0.0325 1.0E-4,1-1|C 0.0384 0.2175 1.0E-4,2-3|C 1.4597 0.441 -1.0E-4,0-2,3-1|H -2.8416 -1.12 -0.5262,1-1|H -2.9748 -0.2704 1.0223,1-1|H -3.1153 0.6297 -0.4966,1-1|H 1.7791 1.495 -3.0E-4,4-1',
  'but-2-ynamide|C4H5NO|4678317|3d|11|10|O -1.7468 1.1295 0|N -1.7796 -1.1781 0|C -1.1663 0.0508 2.0E-4,0-2,1-1|C 2.939 -0.0242 4.0E-4|C 0.2766 0.0215 -1.0E-4,2-1|C 1.4772 5.0E-4 -5.0E-4,3-1,4-3|H 3.3117 -0.988 0.36,3-1|H 3.3412 0.7591 0.6499,3-1|H 3.3316 0.1366 -1.0082,3-1|H -2.7912 -1.2566 0,1-1|H -1.2556 -2.0477 -1.0E-4,1-1',
  'but-2-ynamidine|C4H6N2|18335167|3d|12|11|N 1.8361 1.1743 8.0E-4|N 1.6343 -1.2186 8.0E-4|C 1.1765 -0.0155 -1.0E-4,0-1,1-2|C -2.9237 0.0408 0.0016|C -0.2611 4.0E-4 -0.0018,2-1|C -1.4621 0.0185 -0.0012,3-1,4-3|H -3.3159 -0.0155 -1.0182,3-1|H -3.3249 -0.8059 0.5667,3-1|H -3.2982 0.9617 0.4588,3-1|H 1.3461 2.0631 0,0-1|H 2.8498 1.2099 0.0021,0-1|H 0.8957 -1.9297 -2.0E-4,1-1',
  'but-2-yne-1,1,4,4-tetrol|C4H6O4|5249798|3d|14|13|O 2.4702 -1.1032 0.6226|O 2.6015 1.1511 0.0138|O -2.4703 1.1031 0.6226|O -2.6014 -1.1512 0.0138|C 2.0622 -0.1206 -0.3193,0-1,1-1|C -2.0621 0.1205 -0.3193,2-1,3-1|C 0.5996 -0.0347 -0.3171,4-1|C -0.5996 0.035 -0.3171,5-1,6-3|H 2.4142 -0.4102 -1.3158,4-1|H -2.4142 0.4102 -1.3158,5-1|H 3.3321 -1.4428 0.3275,0-1|H 3.4862 1.2011 -0.3863,1-1|H -3.3322 1.4426 0.3274,2-1|H -3.4861 -1.2013 -0.3866,3-1',
  'but-2-yne-1,1-diol|C4H6O2|18778928|3d|12|11|O 1.7274 -1.1696 -0.2238|O 1.7281 1.1692 -0.224|C 1.1845 0 0.3731,0-1,1-1|C -0.2689 3.0E-4 0.1877,2-1|C -2.9108 -1.0E-4 -0.1496|C -1.4604 3.0E-4 0.0365,3-3,4-1|H 1.4209 0 1.4432,2-1|H -3.425 0.177 0.7998,4-1|H -3.2134 0.7834 -0.8508,4-1|H -3.252 -0.961 -0.5464,4-1|H 2.5558 -1.3718 0.2434,0-1|H 2.5565 1.3711 0.2432,1-1',
  'but-2-yne-1,4-diol|C4H6O2|8066|3d|12|11|O 2.5496 -0.8817 -0.0775|O -2.5495 -0.8817 0.0775|C 2.061 0.4419 0.0884,0-1|C -2.061 0.4418 -0.0886,1-1|C 0.5999 0.4398 0.0256,2-1|C -0.5999 0.4398 -0.0254,3-1,4-3|H 2.4072 0.8108 1.0582,2-1|H 2.4953 1.0752 -0.691,2-1|H -2.4062 0.8201 -1.0555,3-1|H -2.4819 1.0689 0.7031,3-1|H 2.3141 -1.1727 -0.9753,0-1|H -3.5197 -0.8362 0.0294,1-1',
  'but-2-ynedial|C4H2O2|11603089|3d|8|7|O 2.6702 0.6936 -0.0467|O -2.67 0.6937 0.0467|C 2.0382 -0.3475 0.0564,0-2|C -2.0384 -0.3476 -0.0563,1-2|C 0.6 -0.3461 0.0164,2-1|C -0.6 -0.3462 -0.0165,3-1,4-3|H 2.513 -1.3331 0.183,2-1|H -2.5131 -1.333 -0.1838,3-1',
  'but-2-ynediamide|C4H4N2O2|10971|3d|12|11|O 2.6462 -1.11 0.0169|O -2.6463 -1.1098 -0.0175|N 2.6312 1.1975 -0.0183|N -2.6312 1.1974 0.0178|C 2.0436 -0.0438 0.0010,0-2,2-1|C -2.0435 -0.0438 -7.0E-4,1-2,3-1|C 0.6005 -0.0438 6.0E-4,4-1|C -0.6004 -0.0438 1.0E-4,5-1,6-3|H 2.0892 2.056 -0.0315,2-1|H 3.641 1.2971 -0.02,2-1|H -3.641 1.2969 0.0185,3-1|H -2.0893 2.056 0.0311,3-1',
  'but-2-ynedinitrile|C4N2|14068|3d|6|5|N 3.1325 5.0E-4 0|N -3.1324 4.0E-4 2.0E-4|C 0.6001 -5.0E-4 0|C -0.6001 -4.0E-4 -2.0E-4,2-3|C 1.9723 -1.0E-4 1.0E-4,0-3,2-1|C -1.9724 0 -1.0E-4,1-3,3-1',
  'but-2-ynedioic acid|C4H2O4|371|3d|10|9|O -2.6141 -1.0426 -0.5458|O 2.5885 1.049 -0.5485|O -2.6485 0.987 0.5037|O 2.6642 -0.9839 0.4986|C -2.0366 0.0446 0.0238,0-1,2-2|C 2.0402 -0.0483 0.023,1-1,3-2|C -0.5971 0.0103 0.0227,4-1|C 0.6034 -0.016 0.0225,5-1,6-3|H -3.5935 -0.9881 -0.5294,0-1|H 3.5689 1.0156 -0.542,1-1',
  'but-2-ynenitrile oxide|C4H3NO|10219370|3d|9|8|O 3.252 0 1.0E-4|N 1.8362 0 0,0-1|C -3.312 0 0|C -1.8497 0 0,2-1|C -0.6492 0 0,3-3|C 0.7229 -1.0E-4 0,1-3,4-1|H -3.7013 -0.2704 -0.9861,2-1|H -3.7012 0.9893 0.259,2-1|H -3.7012 -0.7189 0.7273,2-1',
  'but-2-ynenitrile|C4H3N|139576|3d|8|7|N 2.5239 -1.0E-4 2.0E-4|C -2.671 -2.0E-4 2.0E-4|C -1.2087 2.0E-4 -2.0E-4,1-1|C -0.0081 2.0E-4 -2.0E-4,2-3|C 1.3639 -1.0E-4 -1.0E-4,0-3,3-1|H -3.0603 0.8417 0.5805,1-1|H -3.0598 -0.9238 0.4395,1-1|H -3.0605 0.0811 -1.019,1-1',
  'but-2-yne|C4H6|10419|3d|10|9|C -2.0626 -2.0E-4 0|C 2.0626 -3.0E-4 0|C -0.6004 2.0E-4 0,0-1|C 0.6005 3.0E-4 0,1-1,2-3|H -2.4518 -0.3375 0.9654,0-1|H -2.4521 1.0044 -0.1906,0-1|H -2.4517 -0.6677 -0.7747,0-1|H 2.4515 -1.0227 0.0243,1-1|H 2.452 0.5317 0.8733,1-1|H 2.4521 0.4897 -0.8974,1-1',
  'but-2-ynoic acid|C4H4O2|68535|3d|10|9|O 1.7098 1.1873 -1.0E-4|O 1.7959 -1.0991 -2.0E-4|C -2.9324 0.0077 -3.0E-4|C -1.4706 -0.0132 3.0E-4,2-1|C 1.1672 -0.0524 1.0E-4,0-1,1-2|C -0.2699 -0.0302 2.0E-4,3-3,4-1|H -3.3315 -0.6884 -0.7442,2-1|H -3.3262 -0.28 0.9792,2-1|H -3.3074 1.0082 -0.2362,2-1|H 2.6905 1.1592 -4.0E-4,0-1',
  'but-2-ynoxyphosphine|C4H7OP|20682261|3d|13|12|P -3.2038 0.2237 -1.0E-4|O -1.6003 0.4659 1.0E-4,0-1|C -0.7925 -0.7026 -1.0E-4,1-1|C 0.6205 -0.3255 1.0E-4,2-1|C 3.1947 0.3567 -2.0E-4|C 1.7814 -0.0181 2.0E-4,3-3,4-1|H -1.0038 -1.3084 0.8907,2-1|H -1.0041 -1.308 -0.8911,2-1|H 3.7329 -0.1536 0.8042,4-1|H 3.3114 1.4351 0.1442,4-1|H 3.6684 0.0882 -0.9492,4-1|H -3.3501 -0.159 1.3546,0-1|H -3.6068 1.5628 0.2146,0-1',
  'but-2-ynylamine|C4H7N|12599998|3d|12|11|N 2.2482 -0.6475 0|C 1.4609 0.5788 0,0-1|C 0.0259 0.2797 -2.0E-4,1-1|C -2.5839 -0.2512 -1.0E-4|C -1.1511 0.0402 3.0E-4,2-3,3-1|H 1.7162 1.166 0.8883,1-1|H 1.7227 1.1802 -0.8768,1-1|H 3.2397 -0.411 0.0106,0-1|H 2.091 -1.1565 -0.8694,0-1|H -3.053 0.1033 -0.9229,3-1|H -2.7622 -1.3278 0.0792,3-1|H -3.0809 0.2381 0.8429,3-1',
  'but-3-en-1-ol|C4H8O|69389|3d|13|12|O 1.5281 0.9893 -0.0523|C 0.0641 -0.904 -0.3269|C 1.4313 -0.4164 0.1379,0-1,1-1|C -1.0516 -0.2225 0.4123,1-1|C -1.972 0.5536 -0.1709,3-2|H -0.0125 -1.9857 -0.1708,1-1|H -0.0358 -0.723 -1.4043,1-1|H 1.5868 -0.6275 1.2009,2-1|H 2.232 -0.903 -0.4279,2-1|H -1.1099 -0.3838 1.4856,3-1|H 1.4099 1.1652 -1.0014,0-1|H -2.7559 1.0143 0.4201,4-1|H -1.9606 0.7436 -1.2384,4-1',
  'but-3-en-2-ol|C4H8O|11716|3d|13|12|O -1.1018 1.2385 -0.0496|C -0.4517 0.0248 0.3184,0-1|C -1.3489 -1.1518 -0.0426,1-1|C 0.8543 -0.0422 -0.4148,1-1|C 2.0481 -0.0692 0.1885,3-2|H -0.2932 0.0475 1.4026,1-1|H -2.3037 -1.0804 0.49,2-1|H -1.5887 -1.1551 -1.1122,2-1|H -0.8804 -2.1073 0.2141,2-1|H 0.8229 -0.0582 -1.5016,3-1|H -1.9459 1.277 0.4319,0-1|H 2.9591 -0.1121 -0.3983,4-1|H 2.1387 -0.0496 1.2689,4-1',
  'but-3-en-2-one|C4H6O|6570|3d|11|10|O -0.5303 -1.3161 -0.0030|C -1.7479 0.7357 -0.0012|C -0.4872 -0.088 0.0066,0-2,1-1|C 0.799 0.659 -0.0037,2-1|C 1.9664 0.0094 0.0013,3-2|H -1.552 1.7654 0.3099,1-1|H -2.1718 0.7378 -1.0085,1-1|H -2.4632 0.3028 0.704,1-1|H 0.7687 1.7423 -0.0173,3-1|H 2.8973 0.5668 -0.0073,4-1|H 2.0324 -1.0728 0.0141,4-1',
  'but-3-enal|C4H6O|123248|3d|11|10|O -1.6659 -0.8325 0.0289|C -0.0108 0.9538 -0.0055|C 0.9898 -0.0693 0.4244,1-1|C -1.3869 0.3467 -0.1608,0-2,1-1|C 2.0738 -0.3988 -0.287,2-2|H 0.2602 1.4132 -0.962,1-1|H -0.0751 1.7456 0.7478,1-1|H 0.8313 -0.5565 1.3834,2-1|H -2.1722 1.0591 -0.4687,3-1|H 2.769 -1.1436 0.0848,4-1|H 2.286 0.063 -1.2449,4-1',
  'but-3-enamide|C4H7NO|541483|3d|13|12|O 1.0358 1.3336 -0.0256|N 2.062 -0.7041 0.2466|C -0.2305 -0.6601 -0.5263|C 0.9986 0.1062 -0.0811,0-2,1-1,2-1|C -1.3656 -0.3319 0.391,2-1|C -2.5003 0.2563 -0.0047,4-2|H -0.0519 -1.7403 -0.5074,2-1|H -0.4426 -0.3806 -1.5644,2-1|H -1.2598 -0.6047 1.4381,4-1|H 2.0167 -1.7166 0.195,1-1|H 2.9419 -0.3059 0.5579,1-1|H -3.2906 0.4615 0.7092,5-1|H -2.6603 0.5423 -1.0383,5-1',
  'but-3-enamidine|C4H8N2|4056230|3d|14|13|N 1.8178 -0.9518 0.3424|N 1.2717 1.331 0.0932|C -0.2719 -0.2961 -0.8019|C 1.0123 0.0715 -0.0852,0-1,1-2,2-1|C -1.3562 -0.445 0.2185,2-1|C -2.4736 0.2905 0.233,4-2|H -0.1356 -1.2451 -1.3319,2-1|H -0.5118 0.4675 -1.55,2-1|H -1.2309 -1.2111 0.9797,4-1|H 1.5747 -1.925 0.1907,0-1|H 2.6861 -0.7632 0.8316,0-1|H -3.2282 0.1283 0.9948,5-1|H -2.6545 1.0619 -0.5073,5-1|H 0.5285 1.9172 -0.3004,1-1',
  'but-3-ene-1,1-diol|C4H8O2|22388722|3d|14|13|O -1.6314 -0.8802 -0.5882|O -1.0681 1.363 -0.1611|C 0.2295 -0.3943 0.8646|C -1.1514 0.0491 0.374,0-1,1-1,2-1|C 1.258 -0.4452 -0.2324,2-1|C 2.3635 0.3076 -0.2569,4-2|H 0.1567 -1.3988 1.2987,2-1|H 0.5634 0.2868 1.657,2-1|H -1.8398 0.0586 1.2273,3-1|H 1.092 -1.1496 -1.0434,4-1|H -2.6022 -0.8292 -0.5756,0-1|H -1.9518 1.7605 -0.0818,1-1|H 3.0706 0.2183 -1.0744,5-1|H 2.5817 1.0216 0.5294,5-1',
  'but-3-ene-1,2,3-triol|C4H8O3|20449193|3d|15|14|O 0.1646 -1.9259 -0.2191|O 1.7885 1.3286 -0.0312|O -1.1935 0.0951 1.3393|C 0.3128 -0.5301 -0.4745,0-1|C 1.5733 -0.0484 0.2402,1-1,3-1|C -0.9248 0.1956 -0.0128,2-1,3-1|C -1.7208 0.8851 -0.842,5-2|H 0.4374 -0.3997 -1.5566,3-1|H 1.503 -0.1947 1.3242,4-1|H 2.4455 -0.6143 -0.1056,4-1|H 0.9539 -2.3742 -0.5681,0-1|H -2.6068 1.394 -0.4776,6-1|H -1.5039 0.9563 -1.9024,6-1|H 2.6012 1.5881 0.4355,1-1|H -2.0075 0.5942 1.5252,2-1',
  'but-3-ene-1,2-diol|C4H8O2|10338|3d|14|13|O -0.1803 -1.8953 -0.0147|O 1.6803 1.2559 -0.0737|C 0.0329 -0.5154 -0.3029,0-1|C 1.4398 -0.1265 0.1477,1-1,2-1|C -1.0244 0.2641 0.4254,2-1|C -1.9484 1.0174 -0.1819,4-2|H -0.0655 -0.3711 -1.3853,2-1|H 1.5855 -0.3369 1.2134,3-1|H 2.1952 -0.7081 -0.3923,3-1|H -1.0403 0.199 1.5107,4-1|H 0.4954 -2.4026 -0.4962,0-1|H 1.5602 1.4245 -1.0238,1-1|H -2.6898 1.5529 0.401,5-1|H -1.9822 1.1139 -1.2613,5-1',
  'but-3-ene-1,3-diol|C4H8O2|18353844|3d|14|13|O 1.8479 0.5532 0.7556|O -1.166 -1.2078 0.5259|C 0.3025 -0.0193 -1.0028|C 1.5844 -0.398 -0.2678,0-1,2-1|C -0.8975 -0.0037 -0.0955,1-1,2-1|C -1.6713 1.0755 0.0845,4-2|H 0.4354 0.9685 -1.4617,2-1|H 0.1256 -0.7324 -1.8163,2-1|H 1.5094 -1.3914 0.1868,3-1|H 2.4287 -0.3978 -0.9647,3-1|H -2.5358 1.045 0.7391,5-1|H -1.4568 2.0129 -0.4175,5-1|H 2.674 0.2821 1.1909,0-1|H -1.9589 -1.0946 1.0778,1-1',
  'but-3-enehydroxamic acid|C4H7NO2|11804686|3d|14|13|O -1.1357 -1.3983 0.4099|O -2.4203 0.9712 0.2256|N -1.1336 0.799 -0.3023,1-1|C 0.8089 -0.5571 -0.7323|C -0.5854 -0.4497 -0.1467,0-2,2-1,3-1|C 1.8051 -0.1942 0.3232,3-1|C 2.6611 0.829 0.2225,5-2|H 0.8942 0.0833 -1.6177,3-1|H 0.9707 -1.5894 -1.0609,3-1|H 1.8392 -0.8133 1.2163,5-1|H -0.7545 1.5608 -0.8528,2-1|H 3.3655 1.0365 1.0205,6-1|H 2.6743 1.4737 -0.6494,6-1|H -2.2006 1.3539 1.092,1-1',
  'but-3-enenitrile|C4H5N|8009|3d|10|9|N -2.2288 0.4684 -0.0075|C 0.0585 -0.8209 -0.1157|C 1.1584 0.0305 0.4394,1-1|C 2.229 0.4203 -0.2622,2-2|C -1.2171 -0.0984 -0.054,0-3,1-1|H -0.0066 -1.7431 0.4723,1-1|H 0.2678 -1.1151 -1.1506,1-1|H 1.0865 0.3307 1.4823,2-1|H 2.9973 1.0295 0.2013,3-1|H 2.3579 0.1425 -1.3024,3-1',
  'but-3-enimidate|C4H5NO|23378717|3d|11|10|O -1.8954 0.9564 -1.0E-4|N -1.3547 -1.2882 0|C 0.2647 0.5323 1.0E-4|C 1.4268 -0.3259 0,2-1|C -1.1221 -0.0147 1.0E-4,0-1,1-2,2-1|C 2.6806 0.14 0,3-2|H 0.4368 1.6075 3.0E-4,2-1|H 1.2717 -1.4002 -1.0E-4,3-1|H 3.5193 -0.5481 -2.0E-4,5-1|H 2.9002 1.2025 0,5-1|H -2.3699 -1.4375 -2.0E-4,1-1',
  'but-3-enoic acid|C4H6O2|32743|3d|12|11|O -2.1039 0.6921 -0.19|O -1.0373 -1.3076 0.0071|C 0.2119 0.7865 0.1911|C 1.4319 -0.0551 0.3986,2-1|C -1.0055 -0.0861 -0.0042,0-1,1-2,2-1|C 2.5029 -0.0298 -0.4026,3-2|H 0.3205 1.432 -0.6873,2-1|H 0.0558 1.4113 1.0768,2-1|H 1.45 -0.7091 1.267,3-1|H 3.3616 -0.6578 -0.1915,5-1|H 2.5432 0.6109 -1.2765,5-1|H -2.9152 0.155 -0.3152,0-1',
  'but-3-enylamine|C4H9N|443732|3d|14|13|N -2.4315 -0.1535 -0.1995|C -0.0396 -0.5159 0.1952|C -1.1536 0.5152 0.0191,0-1,1-1|C 1.2883 0.1522 0.4013,1-1|C 2.3364 0.0020 -0.4161,3-2|H -0.2471 -1.1484 1.0674,1-1|H -0.0051 -1.1803 -0.6777,1-1|H -1.2274 1.1555 0.9058,2-1|H -0.9406 1.1621 -0.8395,2-1|H 1.3979 0.7861 1.2774,3-1|H -3.1714 0.5445 -0.2629,0-1|H -2.6563 -0.7357 0.6062,0-1|H 3.2722 0.509 -0.2079,4-1|H 2.2816 -0.6229 -1.3007,4-1',
  'but-3-enylhydrazine|C4H10N2|20337519|3d|16|15|N -1.8217 0.45 0.1955|N -2.9341 -0.4314 0.0471,0-1|C -0.6123 -0.2747 -0.1785,0-1|C 0.6089 0.6365 -0.0606,2-1|C 1.8676 -0.0965 -0.4218,3-1|C 2.8916 -0.284 0.4183,4-2|H -0.6927 -0.6472 -1.2087,2-1|H -0.4771 -1.1443 0.4787,2-1|H 0.5039 1.4953 -0.7354,3-1|H 0.6767 1.0392 0.9581,3-1|H -1.9453 1.2472 -0.4281,0-1|H 1.9467 -0.485 -1.4338,4-1|H -2.884 -1.1598 0.7588,1-1|H -3.7909 0.0857 0.2406,1-1|H 3.7775 -0.8186 0.0935,5-1|H 2.8658 0.0877 1.4366,5-1',
  'but-3-enylideneamine|C4H7N|12815217|3d|12|11|N -2.28 0.1648 0.2116|C -0.0152 -0.7041 -0.0203|C 1.1246 0.1622 0.4094,1-1|C -1.1486 0.1995 -0.4079,0-2,1-1|C 2.3192 0.1776 -0.1927,2-2|H 0.2423 -1.319 -0.8887,1-1|H -0.3185 -1.3628 0.7992,1-1|H 0.9722 0.8025 1.2748,2-1|H -1.0002 0.8844 -1.2598,3-1|H 3.1103 0.8232 0.1729,4-1|H 2.5288 -0.4472 -1.0539,4-1|H -2.92 0.8463 -0.2111,0-1',
  'but-3-enylidenephosphine|C4H7P|20543339|3d|12|11|P -2.4363 -0.6399 -0.0874|C 0.1165 0.7092 -0.4658|C 1.2932 0.2353 0.3261,1-1|C -1.1252 0.3939 0.3261,0-2,1-1|C 2.1518 -0.6984 -0.0991,2-2|H 0.1749 1.7942 -0.5986,1-1|H 0.0687 0.2396 -1.4535,1-1|H 1.4649 0.6929 1.2974,2-1|H -1.2301 0.9017 1.3011,3-1|H 2.9925 -0.994 0.5191,4-1|H 2.0332 -1.1816 -1.0626,4-1|H -3.1865 -0.4147 1.1009,0-1',
  'but-3-yn-1-ol|C4H6O|13566|3d|11|10|O -1.6061 -0.9364 0.1961|C -0.1387 0.9711 0.2551|C -1.3649 0.3378 -0.388,0-1,1-1|C 1.0634 0.1484 0.0507,1-1|C 2.0463 -0.5209 -0.1139,3-3|H -0.3084 1.0821 1.3326,1-1|H 0.0187 1.9721 -0.1609,1-1|H -1.2207 0.2029 -1.4653,2-1|H -2.2456 0.967 -0.225,2-1|H -2.3959 -1.3032 -0.2367,0-1|H 2.9181 -1.1148 -0.2601,4-1',
  'but-3-yn-2-ol|C4H6O|16239|3d|11|10|O -1.1064 -1.2173 -0.182|C -0.5552 -0.0371 0.3933,0-1|C -1.2778 1.1779 -0.1701,1-1|C 0.8817 0.0169 0.0985,1-1|C 2.0577 0.0597 -0.1396,3-3|H -0.7199 -0.0836 1.4752,1-1|H -1.1756 1.2284 -1.2605,2-1|H -0.8901 2.1093 0.2552,2-1|H -2.3507 1.1157 0.0421,2-1|H -0.6886 -1.9807 0.2527,0-1|H 3.1008 0.0978 -0.3508,4-1',
  'but-3-yn-2-one oxime|C4H5NO|20215535|3d|11|10|O -0.5233 -1.7167 4.0E-4|N 0.7448 -1.1307 -2.0E-4,0-1|C 1.7421 1.1676 4.0E-4|C 0.6429 0.1567 -5.0E-4,1-2,2-1|C -0.7304 0.5817 -3.0E-4,3-1|C -1.876 0.9414 2.0E-4,4-3|H 1.6657 1.7929 0.8942,2-1|H 2.7124 0.6642 -0.0045,2-1|H 1.6604 1.8008 -0.8873,2-1|H -0.3012 -2.6632 6.0E-4,0-1|H -2.8922 1.2599 5.0E-4,5-1',
  'but-3-yn-2-one|C4H4O|15018|3d|9|8|O 1.084 -1.2032 -3.0E-4|C 1.3211 1.1921 -2.0E-4|C 0.5571 -0.0986 6.0E-4,0-2,1-1|C -0.8825 0.0103 1.0E-4,2-1|C -2.0797 0.0994 -2.0E-4,3-3|H 1.073 1.7725 0.8925,1-1|H 1.0809 1.7664 -0.899,1-1|H 2.3944 0.9813 0.0054,1-1|H -3.1416 0.1786 -5.0E-4,4-1',
  'but-3-ynal|C4H4O|142966|3d|9|8|O -1.5161 0.9478 -0.0061|C -0.1269 -1.044 -0.0065|C -1.4226 -0.2751 0.0106,0-2,1-1|C 1.0491 -0.1698 -0.0012,1-1|C 2.0165 0.5411 0.0032,3-3|H -0.1286 -1.6776 -0.8992,1-1|H -0.1182 -1.6971 0.8722,1-1|H -2.3321 -0.9005 0.0334,2-1|H 2.8745 1.172 0.0070,4-1',
  'but-3-ynamide|C4H5NO|20206342|3d|11|10|O -0.84 1.3232 -0.0089|N -2.2469 -0.494 0.0181|C 0.1201 -0.905 -0.019|C -1.0054 0.1065 -0.0024,0-2,1-1,2-1|C 1.4432 -0.2715 -0.0016,2-1|C 2.529 0.2408 0.0139,4-3|H 0.0142 -1.5233 -0.9177,2-1|H 0.0101 -1.5606 0.8524,2-1|H -2.3622 -1.5025 0.0217,1-1|H -3.0953 0.0622 0.0301,1-1|H 3.492 0.6953 0.0279,5-1',
  'but-3-yne-1,2-diol|C4H6O2|11029761|3d|12|11|O -0.5112 -1.5335 0.5066|O -1.4298 1.1133 0.5885|C -0.1303 -0.6012 -0.5012,0-1|C -1.2488 0.4249 -0.6408,1-1,2-1|C 1.1405 0.0383 -0.128,2-1|C 2.1796 0.5581 0.1748,4-3|H -0.0202 -1.148 -1.4438,2-1|H -1.0195 1.164 -1.4151,3-1|H -2.197 -0.062 -0.8912,3-1|H 0.1694 -2.2278 0.5377,0-1|H -1.6299 0.448 1.2691,1-1|H 3.1011 1.0193 0.4434,5-1',
  'but-3-ynenitrile|C4H3N|23270069|3d|8|7|N 2.1991 -0.5521 0|C 0.0122 0.9059 0|C -1.2177 0.1041 1.0E-4,1-1|C 1.2324 0.0898 0,0-3,1-1|C -2.2261 -0.5477 -1.0E-4,2-3|H 0.0168 1.5619 0.8781,1-1|H 0.0167 1.5617 -0.8782,1-1|H -3.1203 -1.126 -3.0E-4,4-1',
  'but-3-ynohydrazide|C4H6N2O|19800669|3d|13|12|O 0.3847 1.2783 -0.0166|N 1.7448 -0.6055 0.0065|N 2.9109 0.132 0.0181,1-1|C -0.631 -0.9187 -0.0194|C 0.5284 0.0579 -0.0106,0-2,1-1,3-1|C -1.9341 -0.2447 0.0019,3-1|C -3.0037 0.3007 0.0201,5-3|H -0.5491 -1.5427 -0.9168,3-1|H -0.5384 -1.575 0.8536,3-1|H 1.8167 -1.6182 0.0105,1-1|H 3.4382 -0.1614 0.8394,2-1|H 3.4577 -0.1665 -0.7885,2-1|H -3.9522 0.7846 0.0362,6-1',
  'but-3-ynoic acid|C4H4O2|137547|3d|10|9|O 2.2293 0.4646 0.0306|O 0.8113 -1.311 -0.0176|C -0.1089 0.9194 -0.0337|C 0.9961 -0.1008 -0.0010,0-1,1-2,2-1|C -1.424 0.276 -0.0021,2-1|C -2.5038 -0.2482 0.0238,4-3|H -0.0031 1.5128 -0.9476,2-1|H 0.0032 1.578 0.8338,2-1|H 2.9411 -0.2103 0.0434,0-1|H -3.4614 -0.7136 0.0467,5-1',
  'but-3-ynoxyphosphine|C4H7OP|20588488|3d|13|12|P 2.7466 -0.6716 0.1025|O 1.2507 -0.2453 -0.3534,0-1|C 0.6693 0.8427 0.3546,1-1|C -0.7264 1.1183 -0.1879,2-1|C -1.6088 -0.0472 -0.0239,3-1|C -2.3315 -0.9968 0.108,4-3|H 0.6091 0.6069 1.4261,2-1|H 1.282 1.7448 0.2272,2-1|H -0.6615 1.3615 -1.255,3-1|H -1.1557 1.9862 0.3242,3-1|H 2.4094 -1.3333 1.3073,0-1|H 2.8537 -1.8613 -0.6559,0-1|H -2.9722 -1.8393 0.2251,5-1',
  'but-3-ynylamine|C4H7N|10034574|3d|12|11|N 2.4771 3.0E-4 0.0090|C 1.1077 0.503 -0.0090,0-1|C 0.1001 -0.6449 -0.0051,1-1|C -1.2788 -0.1356 4.0E-4,2-1|C -2.4062 0.2772 0.0047,3-3|H 0.965 1.1304 -0.8969,1-1|H 0.9544 1.1437 0.8672,1-1|H 0.2504 -1.2798 -0.8867,2-1|H 0.257 -1.278 0.8767,2-1|H 3.1256 0.7843 -0.0506,0-1|H 2.643 -0.5716 -0.8182,0-1|H -3.4061 0.6435 0.0085,4-1',
  'buta-1,2,3-triene|C4H4|137747|3d|8|7|C -1.8985 0 0|C 1.8985 1.0E-4 0|C -0.6004 1.0E-4 0,0-2|C 0.6004 -2.0E-4 -1.0E-4,1-2,2-2|H -2.451 0.8868 0.2883,0-1|H -2.4509 -0.8868 -0.2884,0-1|H 2.4511 -0.8867 -0.2879,1-1|H 2.4507 0.8871 0.2881,1-1',
  'buta-1,2-dien-1-one|C4H4O|144878|3d|9|8|O 2.3531 -0.2405 0|C -2.3342 -0.5125 0|C -1.2473 0.5099 0,1-1|C 0.0266 0.2438 0,2-2|C 1.2018 -7.0E-4 0,0-2,3-2|H -2.9634 -0.389 -0.8867,1-1|H -2.963 -0.3895 0.8871,1-1|H -1.9364 -1.5323 -4.0E-4,1-1|H -1.556 1.5514 2.0E-4,2-1',
  'buta-1,2-diene|C4H6|11535|3d|10|9|C -1.8156 0.3958 0|C -0.6365 -0.5182 0,0-1|C 0.6061 -0.1313 0,1-2|C 1.846 0.2537 0,2-2|H -2.4296 0.2139 -0.8873,0-1|H -1.5165 1.4489 9.0E-4,0-1|H -2.4304 0.2128 0.8865,0-1|H -0.8434 -1.5844 -4.0E-4,1-1|H 2.0963 1.3081 -0.0012,3-1|H 2.6497 -0.4732 0.0012,3-1',
  'buta-1,2-dienylamine|C4H7N|23132061|3d|12|11|N -2.022 0.7243 0|C 2.1433 0.6957 0|C 1.2592 -0.506 0,1-1|C -1.3384 -0.4414 0,0-1|C -0.042 -0.4727 0,2-2,3-2|H 2.7835 0.6888 -0.8873,1-1|H 2.7847 0.6879 0.8865,1-1|H 1.5673 1.6268 9.0E-4,1-1|H 1.7495 -1.4752 -1.0E-4,2-1|H -1.947 -1.3363 -1.0E-4,3-1|H -3.0341 0.7094 6.0E-4,0-1|H -1.5295 1.6089 7.0E-4,0-1',
  'buta-1,3-dien-1-one|C4H4O|142796|3d|9|8|O 2.3319 -0.2512 0|C -1.1246 -0.393 0|C -0.0179 0.5296 0,1-1|C -2.4046 -0.0039 0,1-2|C 1.2152 0.1185 0,0-2,2-2|H -0.9011 -1.4567 1.0E-4,1-1|H -0.223 1.5951 0,2-1|H -3.2 -0.7416 0,3-1|H -2.6876 1.0435 -1.0E-4,3-1',
  'buta-1,3-dien-2-ol|C4H6O|143595|3d|11|10|O 1.4869 -0.9305 -0.1389|C 0.5099 0.0276 0.0492,0-1|C -0.8274 -0.4754 0.2885,1-1|C 0.7885 1.3381 0.0112,1-2|C -1.958 0.0403 -0.21,2-2|H -0.8982 -1.3663 0.9083,2-1|H 1.8032 1.6777 -0.1716,3-1|H 0.033 2.1012 0.1664,3-1|H -2.9134 -0.4201 0.0192,4-1|H -1.9642 0.9129 -0.854,4-1|H 1.0727 -1.8097 -0.1001,0-1',
  'buta-1,3-diene-1,1,3-triol|C4H6O3|21617577|3d|13|12|O 1.3961 -1.2698 -1.0E-4|O -2.435 0.7983 0|O -1.3097 -1.2882 0|C -0.0551 0.7003 0|C 1.2736 0.1078 1.0E-4,0-1,3-1|C -1.2524 0.0925 1.0E-4,1-1,2-1,3-2|C 2.3825 0.859 0,4-2|H -0.0672 1.7909 -1.0E-4,3-1|H 3.3706 0.4101 -2.0E-4,6-1|H 2.3384 1.9437 0,6-1|H 2.3409 -1.5008 -1.0E-4,0-1|H -3.1564 0.1469 3.0E-4,1-1|H -2.2501 -1.5337 -4.0E-4,2-1',
  'buta-1,3-diene-1,1,4,4-tetrol|C4H6O4|10486832|3d|14|13|O -2.8855 -0.9348 0.0175|O -2.1995 1.3376 -0.0123|O 2.9123 0.9061 0.0109|O 2.1841 -1.3327 -0.0156|C -0.5924 -0.4131 -0.0027|C 0.586 0.4267 0.0025,4-1|C -1.8687 -7.0E-4 -0.0063,0-1,1-1,4-2|C 1.8638 0.011 0.0060,2-1,3-1,5-2|H -0.4465 -1.4893 0.0108,4-1|H 0.4081 1.5005 0.0092,5-1|H -3.7235 -0.4423 0.0198,0-1|H -3.17 1.391 -0.0044,1-1|H 3.7206 0.3644 0.0026,2-1|H 1.39 -1.8828 -0.0679,3-1',
  'buta-1,3-diene-1,1-diol|C4H6O2|11593433|3d|12|11|O -2.1081 0.8748 0|O -1.2251 -1.3294 0|C 0.2402 0.5109 0|C -1.0141 0.0353 -1.0E-4,0-1,1-1,2-2|C 1.4357 -0.3022 0,2-1|C 2.6714 0.2106 0,4-2|H 0.383 1.5897 0,2-1|H 1.3265 -1.3828 -1.0E-4,4-1|H 3.5354 -0.4455 0,5-1|H 2.8509 1.2805 1.0E-4,5-1|H -2.8995 0.3105 1.0E-4,0-1|H -2.1871 -1.4679 1.0E-4,1-1',
  'buta-1,3-diene-1,4-dione|C4H2O2|15456777|3d|8|7|O 2.9142 0.1738 0|O -2.9142 -0.1737 0|C 0.5283 -0.4881 0|C -0.5283 0.4881 0,2-1|C 1.7806 -0.1396 0,0-2,2-2|C -1.7805 0.1396 0,1-2,3-2|H 0.2699 -1.5423 1.0E-4,2-1|H -0.2699 1.5421 -1.0E-4,3-1',
  'buta-1,3-diene-2,3-diol|C4H6O2|20401719|3d|12|11|O 1.3142 1.2543 -1.0E-4|O -1.3141 -1.2543 -2.0E-4|C 0.7284 -0.0010 0,0-1|C -0.7285 0.0010 2.0E-4,1-1,2-1|C 1.4852 -1.1094 1.0E-4,2-2|C -1.4852 1.1094 0,3-2|H 2.5689 -1.0444 0,4-1|H 1.059 -2.107 2.0E-4,4-1|H -2.5688 1.0445 -1.0E-4,5-1|H -1.0589 2.1069 1.0E-4,5-1|H 2.2804 1.142 -2.0E-4,0-1|H -2.2804 -1.142 -2.0E-4,1-1',
  'buta-1,3-diene|C4H6|7845|3d|10|9|C -0.6022 0.3972 0|C 0.6024 -0.3975 0,0-1|C -1.8315 -0.1305 0,0-2|C 1.8314 0.1308 0,1-2|H -0.4975 1.4789 1.0E-4,0-1|H 0.4979 -1.4792 1.0E-4,1-1|H -2.7035 0.5151 0,2-1|H -1.9975 -1.2027 0,2-1|H 2.7036 -0.5143 0,3-1|H 1.9969 1.203 0,3-1',
  'buta-1,3-dienylideneamine|C4H5N|22598904|3d|10|9|N -2.3298 -0.2502 0|C 1.1249 -0.393 0|C 0.017 0.5286 0,1-1|C 2.4044 -0.0028 0,1-2|C -1.2165 0.1175 0,0-2,2-2|H 0.9023 -1.457 -1.0E-4,1-1|H 0.2224 1.5941 0,2-1|H 3.2006 -0.7398 0,3-1|H 2.6865 1.0448 0,3-1|H -2.3888 -1.2746 0,0-1',
  'buta-1,3-diyn-1-ol|C4H2O|18386928|3d|7|6|O -2.5714 -1.0E-4 1.0E-4|C -0.0433 -2.0E-4 3.0E-4|C -1.2434 3.0E-4 -4.0E-4,0-1,1-3|C 1.329 -3.0E-4 4.0E-4,1-1|C 2.5292 3.0E-4 -4.0E-4,3-3|H -2.9119 0.5814 -0.7006,0-1|H 3.5942 7.0E-4 -0.0011,4-1',
  'buta-1,3-diyne-1,4-diol|C4H2O2|15852914|3d|8|7|O -3.2144 0 0.0016|O 3.2144 -1.0E-4 0.0011|C -0.686 -2.0E-4 -0.0012|C 0.6861 0 -7.0E-4,2-1|C -1.8863 1.0E-4 -7.0E-4,0-1,2-3|C 1.8863 2.0E-4 -1.0E-4,1-1,3-3|H -3.5535 -0.7597 0.5044,0-1|H 3.5552 0.5427 -0.7298,1-1',
  'buta-1,3-diyne|C4H2|9997|3d|6|5|C -0.6862 3.0E-4 2.0E-4|C 0.6862 2.0E-4 0,0-1|C -1.8864 -3.0E-4 -1.0E-4,0-3|C 1.8864 -2.0E-4 -1.0E-4,1-3|H -2.9514 -7.0E-4 -5.0E-4,2-1|H 2.9514 -7.0E-4 -1.0E-4,3-1',
  'buta-2,3-dien-1-ol|C4H6O|140447|3d|11|10|O -2.2078 0.4872 0.1941|C -1.2388 -0.263 -0.5239,0-1|C -0.0571 -0.4928 0.3588,1-1|C 1.1498 -0.0742 0.1094,2-2|C 2.354 0.3428 -0.1384,3-2|H -0.9691 0.2893 -1.4299,1-1|H -1.6807 -1.2219 -0.8118,1-1|H -0.2251 -1.0583 1.2712,2-1|H -2.9708 0.6076 -0.3966,0-1|H 2.5685 0.9054 -1.0394,4-1|H 3.1631 0.1351 0.5521,4-1',
  'buta-2,3-dien-2-ol|C4H6O|13698340|3d|11|10|O -1.0576 1.2669 0.0049|C -1.4136 -1.1363 0.0049|C -0.4746 0.018 -0.011,0-1,1-1|C 0.8244 -0.0442 -0.0033,2-2|C 2.1214 -0.1044 0.0045,3-2|H -1.9743 -1.1565 0.9447,1-1|H -0.8835 -2.0891 -0.0959,1-1|H -2.1279 -1.0582 -0.8208,1-1|H -0.3547 1.94 0.0019,0-1|H 2.629 -1.0615 0.0305,4-1|H 2.7158 0.8015 -0.0147,4-1',
  'buta-2,3-dienal|C4H4O|143035|3d|9|8|O -2.343 0.0309 -1.0E-4|C -0.0557 -0.564 0|C -1.1736 0.395 1.0E-4,0-2,1-1|C 1.1718 -0.1407 0,1-2|C 2.4005 0.2789 0,3-2|H -0.2852 -1.6227 -1.0E-4,1-1|H -0.8948 1.4623 1.0E-4,2-1|H 2.6211 1.3399 0,4-1|H 3.2242 -0.4253 0,4-1',
  'buta-2,3-dienamide|C4H5NO|19367354|3d|11|10|O 0.9277 1.3299 2.0E-4|N 2.1935 -0.5947 0|C 1.0105 0.1064 -3.0E-4,0-2,1-1|C -0.1775 -0.7794 2.0E-4,2-1|C -1.3773 -0.2793 1.0E-4,3-2|C -2.577 0.2172 -2.0E-4,4-2|H -0.0369 -1.8545 1.0E-4,3-1|H 2.2341 -1.6092 1.0E-4,1-1|H 3.0841 -0.1085 1.0E-4,1-1|H -2.7299 1.2901 -8.0E-4,5-1|H -3.4436 -0.4334 3.0E-4,5-1',
  'buta-2,3-diene-1,1,1-triol|C4H6O3|22595131|3d|13|12|O -1.6083 0.321 1.1835|O -0.5936 -1.4356 -0.0095|O -1.6182 0.335 -1.1731|C -0.9111 -0.0497 0,0-1,1-1,2-1|C 0.3651 0.7504 -6.0E-4,3-1|C 1.5783 0.2753 -3.0E-4,4-2|C 2.7878 -0.1964 1.0E-4,5-2|H 0.2557 1.8328 0.0016,4-1|H -2.4463 -0.1713 1.1774,0-1|H -1.4396 -1.9142 -0.0088,1-1|H -2.4562 -0.1574 -1.1659,2-1|H 2.9626 -1.2659 0.0027,6-1|H 3.6409 0.4718 -0.0013,6-1',
  'buta-2,3-diene-1,1-diol|C4H6O2|18795348|3d|12|11|O -1.721 -1.1711 -0.0403|O -1.7211 1.1711 -0.0403|C -0.9673 0 -0.3228,0-1,1-1|C 0.2406 -1.0E-4 0.5595,2-1|C 1.471 0 0.134,3-2|C 2.6979 0 -0.2901,4-2|H -0.68 1.0E-4 -1.381,2-1|H 0.0725 0 1.6334,3-1|H -2.232 -1.3828 -0.84,0-1|H -2.232 1.3828 -0.84,1-1|H 2.9146 0.0029 -1.3519,5-1|H 3.5242 -0.0027 0.411,5-1',
  'buta-2,3-dienenitrile oxide|C4H3NO|19870071|3d|9|8|O -2.953 0.5276 -2.0E-4|N -1.6312 0.0202 3.0E-4,0-1|C 0.7295 -0.8897 -1.0E-4|C 1.7239 -0.0551 -1.0E-4,2-2|C -0.5914 -0.3786 1.0E-4,1-3,2-1|C 2.7222 0.7755 0,3-2|H 0.8967 -1.96 -7.0E-4,2-1|H 2.5498 1.8454 2.0E-4,5-1|H 3.743 0.4115 0,5-1',
  'buta-2,3-dienenitrile|C4H3N|136789|3d|8|7|N 2.2062 0.4999 0|C -0.0189 -0.8002 0|C -1.1352 -0.1371 0,1-2|C -2.255 0.5205 0,2-2|C 1.2029 -0.0831 -1.0E-4,0-3,1-1|H -0.0117 -1.8835 4.0E-4,1-1|H -2.2586 1.6043 -2.0E-4,3-1|H -3.2031 -0.0044 0,3-1',
  'buta-2,3-dienoic acid|C4H4O2|637951|3d|10|9|O -2.1263 0.6393 -0.0016|O -0.9825 -1.3367 6.0E-4|C 0.1705 0.7671 0.0019|C -1.0052 -0.1173 2.0E-4,0-1,1-2,2-1|C 1.3712 0.2703 3.0E-4,2-2|C 2.5722 -0.2228 -0.0013,4-2|H 0.0222 1.8411 0.0031,2-1|H -2.9399 0.0912 -0.0027,0-1|H 2.7282 -1.2952 -0.0046,5-1|H 3.4371 0.4303 7.0E-4,5-1',
  'buta-2,3-dienylamine|C4H7N|10329243|3d|12|11|N 2.2578 -0.488 -0.205|C 1.2313 0.2497 0.5231,0-1|C 0.0365 0.5265 -0.3362,1-1|C -1.1641 0.0788 -0.1055,2-2|C -2.3615 -0.367 0.1236,3-2|H 1.6507 1.2062 0.8536,1-1|H 0.9505 -0.3095 1.4228,1-1|H 0.1877 1.1577 -1.208,2-1|H 1.9265 -1.4334 -0.3954,0-1|H 3.0787 -0.5959 0.3899,0-1|H -2.5622 -0.991 0.9866,4-1|H -3.1788 -0.1223 -0.5447,4-1',
  'butan-1-ol|C4H10O|263|3d|15|14|O -2.4187 0.3489 -0.0069|C -0.0245 0.3421 0.0194|C 1.236 -0.5181 0.0058,1-1|C -1.2861 -0.509 -0.0059,0-1,1-1|C 2.4934 0.3361 -0.0125,2-1|H -0.0362 0.9861 0.9077,1-1|H -0.0261 1.0212 -0.8425,1-1|H 1.2331 -1.1695 -0.8759,2-1|H 1.2529 -1.1673 0.8889,2-1|H -1.3272 -1.1426 -0.8975,3-1|H -1.3449 -1.1505 0.8787,3-1|H 2.5228 0.9724 -0.9027,4-1|H 2.5432 0.9795 0.8718,4-1|H 3.3838 -0.3002 -0.0202,4-1|H -2.3753 0.892 -0.8123,0-1',
  'butan-2-ol|C4H10O|6568|3d|15|14|O -0.5179 1.3557 -0.1521|C -0.4815 0.0201 0.3432,0-1|C 0.7346 -0.6996 -0.2436,1-1|C -1.7765 -0.6826 -0.0414,1-1|C 2.0412 0.0064 0.094,2-1|H -0.3948 0.0673 1.4346,1-1|H 0.773 -1.73 0.1282,2-1|H 0.6481 -0.7459 -1.3362,2-1|H -1.9132 -0.6865 -1.1284,3-1|H -1.7906 -1.7156 0.319,3-1|H -2.6384 -0.1552 0.3813,3-1|H 2.1726 0.0887 1.1775,4-1|H 2.0763 1.0124 -0.3355,4-1|H 2.8884 -0.5583 -0.3081,4-1|H -1.2869 1.7962 0.248,0-1',
  'butan-2-one|C4H8O|6569|3d|13|12|O 0.4529 -1.3146 0.0031|C -0.744 0.7849 0.0111|C 0.4991 -0.0855 0.0025,0-2,1-1|C -2.0264 -0.0269 -0.0093,1-1|C 1.8184 0.6421 -0.0073,2-1|H -0.7184 1.4081 0.9111,1-1|H -0.7106 1.4368 -0.8681,1-1|H -2.8973 0.6357 -0.0049,3-1|H -2.0909 -0.6824 0.8655,3-1|H -2.0793 -0.6561 -0.904,3-1|H 1.8991 1.266 0.8863,4-1|H 2.6388 -0.0811 -0.0085,4-1|H 1.8898 1.2589 -0.9065,4-1',
  'butane-1,1,1,2-tetrol|C4H10O4|19025997|3d|18|17|O 0.6512 1.5845 0.0679|O -1.273 -1.4493 -0.5331|O -1.9057 0.8115 -0.6201|O -1.1549 -0.1213 1.4102|C 0.3957 0.252 -0.3819,0-1|C 1.4601 -0.6742 0.2255,4-1|C -1.0478 -0.1461 -0.0077,1-1,2-1,3-1,4-1|C 2.8743 -0.2571 -0.1608,5-1|H 0.4909 0.2518 -1.4756,4-1|H 1.3955 -0.6614 1.32,5-1|H 1.2925 -1.7056 -0.1037,5-1|H 2.9838 -0.1971 -1.2482,7-1|H 3.595 -0.9925 0.2114,7-1|H 3.1419 0.7122 0.2708,7-1|H 1.4187 1.9221 -0.4236,0-1|H -2.1861 -1.6879 -0.3007,1-1|H -2.8148 0.5562 -0.3895,2-1|H -2.0692 -0.3721 1.6237,3-1',
  'butane-1,1,1,3-tetrol|C4H10O4|22363049|3d|18|17|O 1.581 -1.2779 -0.1031|O -2.1776 0.7737 -0.71|O -1.3855 0.1395 1.405|O -1.1509 -1.3069 -0.4156|C 0.188 0.7085 -0.3716|C 1.4222 0.0786 0.2951,0-1,4-1|C -1.1682 0.0597 -0.0010,1-1,2-1,3-1,4-1|C 2.6909 0.8247 -0.0988,5-1|H 0.3047 0.6464 -1.4622,4-1|H 0.1479 1.7746 -0.113,4-1|H 1.3078 0.1008 1.3844,5-1|H 2.8613 0.7664 -1.1796,7-1|H 2.6397 1.8782 0.1925,7-1|H 3.5667 0.3752 0.382,7-1|H 2.3506 -1.637 0.3705,0-1|H -3.025 0.3555 -0.483,1-1|H -2.2501 -0.2699 1.5764,2-1|H -2.0213 -1.6759 -0.1901,3-1',
  'butane-1,1,1,4-tetrol|C4H10O4|20293730|3d|18|17|O -1.5052 0.8371 1.1655|O -2.4742 -0.9646 0.0050|O -1.521 0.8218 -1.1815|O 3.5093 0.3477 -0.0020|C -0.0979 -0.7157 0.0166|C 1.1171 0.2172 0.0148,4-1|C -1.4503 0.0241 -0.0016,0-1,1-1,2-1,4-1|C 2.4222 -0.5675 -0.0168,3-1,5-1|H -0.0524 -1.3628 0.9023,4-1|H -0.0431 -1.3774 -0.8579,4-1|H 1.0846 0.8913 -0.8497,5-1|H 1.1071 0.8637 0.9007,5-1|H 2.5061 -1.221 0.8574,7-1|H 2.4909 -1.1753 -0.9246,7-1|H -2.3643 1.2912 1.1472,0-1|H -3.3209 -0.4873 0.0034,1-1|H -2.3816 1.2729 -1.1595,2-1|H 4.3261 -0.1796 -0.0228,3-1',
  'butane-1,1,1-triol|C4H10O3|18970792|3d|17|16|O 1.8804 1.0922 0.0084|O 1.0948 -0.7704 -1.1837|O 1.081 -0.7946 1.163|C -0.4632 0.6263 0.0193|C -1.588 -0.4156 0.0116,3-1|C 0.9515 0.0138 -0.0013,0-1,1-1,2-1,3-1|C -2.9566 0.2484 -0.0173,4-1|H -0.5686 1.2623 0.908,3-1|H -0.5781 1.2845 -0.8519,3-1|H -1.4932 -1.068 -0.8637,4-1|H -1.5195 -1.0519 0.901,4-1|H -3.1016 0.8861 0.8605,6-1|H -3.7456 -0.5101 -0.0204,6-1|H -3.0748 0.865 -0.9141,6-1|H 2.7673 0.6945 0.0054,0-1|H 1.9932 -1.1407 -1.1632,1-1|H 1.9781 -1.168 1.1433,2-1',
  'butane-1,1,2,2-tetrol|C4H10O4|18985134|3d|18|17|O 0.3259 -1.0487 1.3614|O -0.4601 -1.4754 -0.7962|O 2.0259 -0.1927 -0.7872|O 1.1838 1.5428 0.5321|C -0.18 -0.4548 0.1622,0-1,1-1|C -1.5149 0.2075 0.545,4-1|C 0.8559 0.5298 -0.4092,2-1,3-1,4-1|C -2.2365 0.8916 -0.6081,5-1|H -2.1948 -0.5496 0.9591,5-1|H -1.3552 0.9323 1.3533,5-1|H 0.4618 0.9959 -1.3192,6-1|H -2.4116 0.2023 -1.4394,7-1|H -1.6719 1.751 -0.9808,7-1|H -3.2102 1.2617 -0.2704,7-1|H -0.4195 -1.4011 1.8754,0-1|H -1.3146 -1.8823 -0.5763,1-1|H 2.465 0.3194 -1.4873,2-1|H 1.4779 2.3192 0.0264,3-1',
  'butane-1,1,2,3-tetrol|C4H10O4|17973539|3d|18|17|O -0.2145 1.6555 -0.2922|O -1.393 -0.8029 -1.179|O 1.6168 -1.4423 0.4415|O 2.3939 0.6999 -0.064|C 0.0143 0.4111 0.3717,0-1|C -1.222 -0.4871 0.2013,1-1,4-1|C 1.3023 -0.2089 -0.1906,2-1,3-1,4-1|C -2.4978 0.1746 0.7113,5-1|H 0.1555 0.6371 1.4351,4-1|H -1.0647 -1.4287 0.7393,5-1|H 1.1701 -0.3937 -1.2638,6-1|H -2.7533 1.0606 0.1204,7-1|H -2.402 0.464 1.7621,7-1|H -3.345 -0.5137 0.6181,7-1|H -0.372 1.4637 -1.2326,0-1|H -2.1626 -1.3929 -1.2522,1-1|H 2.1217 -1.9725 -0.1982,2-1|H 3.0252 0.4907 -0.7732,3-1',
  'butane-1,1,2,4-tetrol|C4H10O4|22227103|3d|18|17|O -1.0548 -1.69 -0.3399|O -1.2284 1.0001 -1.1733|O -2.4645 0.531 0.7592|O 3.2539 0.3442 -0.0973|C -0.365 -0.6472 0.3569,0-1|C 1.0547 -0.5916 -0.2122,4-1|C -1.1603 0.6551 0.2069,1-1,2-1,4-1|C 1.9645 0.3984 0.4998,3-1,5-1|H -0.3341 -0.942 1.4122,4-1|H 1.0307 -0.3695 -1.2873,5-1|H 1.5038 -1.593 -0.1612,5-1|H -0.6471 1.4604 0.7435,6-1|H 2.0596 0.1477 1.5609,7-1|H 1.5948 1.423 0.4048,7-1|H -1.9578 -1.7306 0.0189,0-1|H -1.3251 1.9662 -1.2219,1-1|H -2.7594 1.4249 1.0027,2-1|H 3.8151 0.9804 0.378,3-1',
  'butane-1,1,2-triol|C4H10O3|18985138|3d|17|16|O 0.2676 1.1736 0.8439|O -2.1595 0.6511 -0.4868|O -1.3444 -1.1664 0.7279|C 0.2394 0.3449 -0.3178,0-1|C 1.3833 -0.672 -0.2243,3-1|C -1.135 -0.33 -0.4068,1-1,2-1,3-1|C 2.7487 -0.0013 -0.136,4-1|H 0.3809 1.0049 -1.1809,3-1|H 1.2636 -1.3003 0.6663,4-1|H 1.3624 -1.332 -1.099,4-1|H -1.1713 -0.95 -1.3105,5-1|H 2.9238 0.6441 -1.0026,6-1|H 2.8385 0.6056 0.7703,6-1|H 3.5389 -0.7585 -0.1119,6-1|H 0.109 0.6055 1.6173,0-1|H -2.9158 0.2395 -0.9381,1-1|H -1.9724 -1.8586 0.4599,2-1',
  'butane-1,1,3-triol|C4H10O3|22673292|3d|17|16|O -1.5276 0.9059 -0.9606|O 2.3713 -0.7498 -0.4618|O 1.5392 0.9223 0.9449|C 0.028 -0.6723 -0.0277|C -1.2433 0.1487 0.2163,0-1,3-1|C 1.2977 0.1537 -0.2246,1-1,2-1,3-1|C -2.4653 -0.7084 0.5134,4-1|H -0.1086 -1.3121 -0.9095,3-1|H 0.1778 -1.3483 0.8247,3-1|H -1.0861 0.8525 1.041,4-1|H 1.1897 0.8207 -1.0871,5-1|H -2.6889 -1.3755 -0.3264,6-1|H -3.3507 -0.081 0.6625,6-1|H -2.3137 -1.3145 1.4117,6-1|H -2.3059 1.4583 -0.7743,0-1|H 3.0562 -0.2576 -0.9453,1-1|H 2.09 1.6786 0.6809,2-1',
  'butane-1,1,4,4-tetrol|C4H10O4|5247405|3d|18|17|O 2.9485 0.8943 -0.0705|O 2.1965 -1.318 -0.1399|O -2.917 -0.914 0.0926|O -2.2146 1.315 0.1238|C 0.5711 0.468 -0.209|C -0.5804 -0.4461 0.2189,4-1|C 1.9219 -0.0054 0.3314,0-1,1-1,4-1|C -1.9261 0.0062 -0.3473,2-1,3-1,5-1|H 0.3935 1.4988 0.1203,4-1|H 0.6106 0.4959 -1.3057,4-1|H -0.6349 -0.461 1.3153,5-1|H -0.3916 -1.4803 -0.0937,5-1|H 1.9005 -0.0269 1.4263,6-1|H -1.8933 0.0088 -1.4429,7-1|H 2.7408 1.2139 -0.9645,0-1|H 2.7958 -1.7339 0.5026,1-1|H -3.6528 -0.865 -0.5409,2-1|H -2.8364 1.715 -0.5075,3-1',
  'butane-1,1,4-triol|C4H10O3|11815830|3d|17|16|O 1.7284 1.3385 -0.2515|O 2.7152 -0.7707 -0.0475|O -3.3131 0.2975 0.0928|C 0.3356 -0.6165 -0.1275|C -0.9113 0.178 0.2579,3-1|C 1.6251 0.0535 0.3453,0-1,1-1,3-1|C -2.1799 -0.4802 -0.2696,2-1,4-1|H 0.279 -1.6331 0.281,3-1|H 0.3682 -0.7255 -1.2196,3-1|H -0.9769 0.2757 1.3486,4-1|H -0.8531 1.2015 -0.1319,4-1|H 1.6198 0.1545 1.4367,5-1|H -2.1584 -0.5718 -1.3603,6-1|H -2.3057 -1.4804 0.1563,6-1|H 2.309 1.8716 0.3175,0-1|H 3.4546 -0.5696 0.551,1-1|H -3.2045 1.1775 -0.3065,2-1',
  'butane-1,1-diol|C4H10O2|165788|3d|16|15|O -2.0886 -0.9064 0.0864|O -1.2979 1.2888 0.226|C 0.2672 -0.5334 0.137|C 1.4344 0.3616 -0.2821,2-1|C -1.0819 0.0035 -0.339,0-1,1-1,2-1|C 2.7667 -0.2142 0.1717,3-1|H 0.2568 -0.6197 1.2315,2-1|H 0.4106 -1.5502 -0.2494,2-1|H 1.4438 0.4722 -1.3726,3-1|H 1.3177 1.364 0.1452,3-1|H -1.0954 0.0756 -1.4326,4-1|H 2.802 -0.3095 1.2617,5-1|H 2.9362 -1.2033 -0.2658,5-1|H 3.5877 0.4396 -0.1389,5-1|H -2.8482 -0.7896 -0.5091,0-1|H -1.9298 1.7513 -0.3501,1-1',
  'butane-1,2,2,3-tetrol|C4H10O4|18403548|3d|18|17|O 0.2332 -0.2829 -1.4297|O 0.4597 -1.5351 0.5288|O -1.4323 1.5365 -0.0188|O 2.612 0.2697 -0.0057|C 0.2328 -0.2277 -0.0022,0-1,1-1|C -1.1663 0.2224 0.4684,2-1,4-1|C 1.3485 0.7204 0.4609,3-1,4-1|C -2.2876 -0.7033 -0.0016,5-1|H -1.1841 0.2586 1.5645,5-1|H 1.1957 1.7293 0.0647,6-1|H 1.3906 0.7602 1.5543,6-1|H -2.1449 -1.7274 0.3552,7-1|H -2.3607 -0.7159 -1.0944,7-1|H -3.2545 -0.3441 0.3682,7-1|H 1.1551 -0.2216 -1.7318,0-1|H 1.4202 -1.6803 0.5643,1-1|H -2.2987 1.809 0.3283,2-1|H 3.2781 0.9003 0.3172,3-1',
  'butane-1,2,2-triol|C4H10O3|19847229|3d|17|16|O 0.0118 -0.9233 1.1127|O -0.0154 -0.7621 -1.2205|O -2.4564 0.0156 -0.0036|C -0.0254 -0.027 0.0026,0-1,1-1|C 1.2451 0.8394 0.0517,3-1|C -1.2954 0.8307 0.0652,2-1,3-1|C 2.5358 0.0267 -0.0081,4-1|H 1.2554 1.4268 0.9778,4-1|H 1.2456 1.5416 -0.7908,4-1|H -1.3369 1.3908 1.0052,5-1|H -1.331 1.5294 -0.7773,5-1|H 2.5994 -0.553 -0.9342,6-1|H 2.6125 -0.6633 0.8378,6-1|H 3.4009 0.6968 0.0274,6-1|H -0.9009 -1.1948 1.3077,0-1|H -0.9315 -1.0138 -1.426,1-1|H -3.2256 0.6089 0.0401,2-1',
  'butane-1,2,3,4-tetrol|C4H10O4|8998|3d|18|17|O -0.8369 -1.1843 -0.8461|O 0.8002 1.1704 -0.8584|O -3.0665 -0.0057 0.3016|O 3.0757 0.0295 0.2935|C -0.6881 -0.3404 0.297,0-1|C 0.6948 0.3273 0.2907,1-1,4-1|C -1.8206 0.6837 0.2614,2-1,4-1|C 1.8415 -0.6804 0.2603,3-1,5-1|H -0.799 -0.9774 1.1827,4-1|H 0.7932 0.977 1.1685,5-1|H -1.7721 1.3726 1.1102,6-1|H -1.8104 1.2624 -0.6672,6-1|H 1.8043 -1.3654 1.1127,7-1|H 1.8421 -1.2616 -0.6665,7-1|H -0.2712 -1.9636 -0.7145,0-1|H 1.6806 1.5829 -0.8372,1-1|H -3.1004 -0.5 1.1384,2-1|H 3.1038 0.5282 1.1279,3-1',
  'butane-1,2,3-triol|C4H10O3|20497|3d|17|16|O -0.3112 -1.152 0.8404|O 1.3223 1.2027 0.6892|O -2.6569 -0.0431 -0.1544|C -0.2787 -0.3206 -0.3253,0-1|C 1.1107 0.3271 -0.417,1-1,3-1|C -1.4279 0.677 -0.1992,2-1,3-1|C 2.2416 -0.6912 -0.4336,4-1|H -0.4432 -0.9773 -1.1878,3-1|H 1.156 0.9351 -1.328,4-1|H -1.4512 1.3581 -1.0552,5-1|H -1.3535 1.2554 0.7272,5-1|H 2.1176 -1.4084 -1.2505,6-1|H 3.2061 -0.1872 -0.5608,6-1|H 2.3022 -1.2391 0.5128,6-1|H -1.187 -1.5736 0.8732,0-1|H 2.1891 1.6266 0.5678,1-1|H -3.369 0.6147 -0.0774,2-1',
  'butane-1,2,4-triol|C4H10O3|18302|3d|17|16|O -0.6624 -1.3925 -0.2679|O -2.9669 0.1654 0.1719|O 3.179 0.3191 -0.1292|C -0.5665 -0.0797 0.2845,0-1|C 0.7754 0.5334 -0.1318,3-1|C -1.7356 0.755 -0.2325,1-1,3-1|C 1.977 -0.3006 0.305,2-1,4-1|H -0.6275 -0.1841 1.373,3-1|H 0.8668 1.548 0.2752,4-1|H 0.8173 0.6405 -1.2239,4-1|H -1.6991 1.7733 0.1658,5-1|H -1.7399 0.8064 -1.3265,5-1|H 2.0116 -0.4032 1.3943,6-1|H 1.9447 -1.3028 -0.1327,6-1|H -0.6118 -1.3146 -1.2359,0-1|H -2.9801 -0.7443 -0.1718,1-1|H 3.2161 1.2025 0.2754,2-1',
  'butane-1,2-diol|C4H10O2|11429|3d|16|15|O 0.0162 1.3482 0.2382|O 2.4354 0.0159 -0.2142|C 0.0209 0.0134 -0.2675,0-1|C -1.24 -0.7032 0.2195,2-1|C 1.2812 -0.6925 0.2255,1-1,2-1|C -2.5137 0.0181 -0.2016,3-1|H 0.0256 0.0817 -1.3613,2-1|H -1.2341 -0.7647 1.3147,3-1|H -1.258 -1.7282 -0.1681,3-1|H 1.3164 -0.7098 1.3196,4-1|H 1.3386 -1.721 -0.1441,4-1|H -2.5749 1.017 0.2415,5-1|H -2.564 0.1195 -1.2903,5-1|H -3.3917 -0.5471 0.127,5-1|H 0.8324 1.7786 -0.069,0-1|H 2.4163 0.0294 -1.1863,1-1',
  'butane-1,3,3-triol|C4H10O3|19825862|3d|17|16|O 1.0262 -0.8187 1.1615|O 1.0507 -0.7896 -1.1801|O -2.8729 0.2826 -0.0017|C 0.9129 -0.0013 -6.0E-4,0-1,1-1|C -0.485 0.6333 -0.0070,3-1|C -1.62 -0.391 0.0043,2-1,4-1|C 1.9882 1.0846 0.0237,3-1|H -0.607 1.2722 -0.8913,4-1|H -0.6073 1.2857 0.8674,4-1|H -1.5757 -1.0172 0.9007,5-1|H -1.5753 -1.0352 -0.8794,5-1|H 2.989 0.6375 0.0271,6-1|H 1.9088 1.7027 0.9241,6-1|H 1.9252 1.7261 -0.8616,6-1|H 1.97 -0.9217 1.3688,0-1|H 1.9987 -0.8882 -1.3697,1-1|H -3.5642 -0.4011 0.0051,2-1',
  'butane-1,3-diol|C4H10O2|7896|3d|16|15|O 1.2637 -1.3081 0.2225|O -2.6897 0.2382 0.1788|C 1.0351 -0.015 -0.3309,0-1|C -0.3116 0.5298 0.148,2-1|C -1.4812 -0.3443 -0.2907,1-1,3-1|C 2.1837 0.8995 0.0722,2-1|H 1.0341 -0.1135 -1.4228,2-1|H -0.3232 0.5958 1.2438,3-1|H -0.4597 1.5516 -0.2226,3-1|H -1.5333 -0.4288 -1.3807,4-1|H -1.4148 -1.3498 0.1339,4-1|H 3.1385 0.4854 -0.2693,5-1|H 2.2509 0.986 1.1624,5-1|H 2.0647 1.9005 -0.3534,5-1|H 0.6725 -1.9336 -0.2291,0-1|H -2.7689 1.118 -0.2275,1-1',
  'butane-1,4-diol|C4H10O2|8064|3d|16|15|O -3.0455 0.2457 0.0038|O 3.0454 -0.2457 0.0091|C -0.6553 0.3895 -0.0089|C 0.6554 -0.3894 -0.0192,2-1|C -1.861 -0.5392 0.0101,0-1,2-1|C 1.8611 0.5391 0.0051,1-1,3-1|H -0.6966 1.0531 0.864,2-1|H -0.7135 1.0454 -0.8866,2-1|H 0.7085 -1.0334 -0.9058,3-1|H 0.6985 -1.0648 0.8445,3-1|H -1.8687 -1.1873 -0.8721,4-1|H -1.8605 -1.1622 0.9102,4-1|H 1.8613 1.1762 0.8952,5-1|H 1.8802 1.1811 -0.8808,5-1|H -3.7967 -0.3717 0.0161,0-1|H 3.0354 -0.7888 0.8156,1-1',
  'butane-2,2,3-triol|C4H10O3|18419762|3d|17|16|O 1.1317 -1.2872 -0.5394|O 0.6407 -0.1335 1.4347|O -1.352 1.3288 0.0232|C 0.6329 -0.0674 0.0094,0-1,1-1|C -0.824 0.0975 -0.4664,2-1,3-1|C 1.5106 1.0981 -0.4524,3-1|C -1.74 -1.0362 -0.0090,4-1|H -0.8444 0.1346 -1.5627,4-1|H 2.5506 0.944 -0.1417,5-1|H 1.5116 1.1839 -1.5441,5-1|H 1.1857 2.0476 -0.0149,5-1|H -1.8175 -1.0683 1.083,6-1|H -2.7564 -0.8772 -0.3861,6-1|H -1.3912 -2.009 -0.3674,6-1|H 2.102 -1.2372 -0.5591,0-1|H 1.5285 0.1119 1.7449,1-1|H -2.2535 1.4232 -0.329,2-1',
  'butane-2,2-diol|C4H10O2|11469045|3d|16|15|O 1.506 0.8572 0.4321|O 0.5108 -0.1565 -1.4226|C 0.4247 0.0365 -0.013,0-1,1-1|C -0.9105 0.6953 0.3728,2-1|C 0.6164 -1.3278 0.6424,2-1|C -2.1473 -0.1048 -0.0116,3-1|H -0.9775 1.6763 -0.1158,3-1|H -0.926 0.897 1.4512,3-1|H 1.6154 -1.7209 0.4181,4-1|H -0.1024 -2.0653 0.2718,4-1|H 0.5362 -1.2603 1.7325,4-1|H -2.1635 -0.325 -1.0833,5-1|H -2.2005 -1.0488 0.5385,5-1|H -3.0504 0.4665 0.227,5-1|H 1.2503 1.7867 0.3095,0-1|H 0.0864 0.6024 -1.8567,1-1',
  'butane-2,3-diol|C4H10O2|262|3d|16|15|O -0.7966 1.1912 -0.7589|O 0.8041 -1.195 -0.753|C -0.6885 0.3485 0.3866,0-1|C 0.6818 -0.3432 0.3844,1-1,2-1|C -1.8419 -0.648 0.3689,2-1|C 1.841 0.6465 0.3719,3-1|H -0.7706 0.9848 1.2753,2-1|H 0.7682 -0.9788 1.2728,3-1|H -1.8528 -1.2302 -0.5588,4-1|H -2.8007 -0.1198 0.4142,4-1|H -1.7858 -1.3355 1.2182,4-1|H 2.7958 0.1101 0.4002,5-1|H 1.8489 1.2443 -0.5459,5-1|H 1.7957 1.3211 1.232,5-1|H -1.6596 1.6371 -0.715,0-1|H 0.6877 -0.6457 -1.5471,1-1',
  'butanedihydroxamic acid|C4H8N2O4|264924|3d|18|17|O 2.5753 -1.3551 0.0531|O -2.5751 -1.3561 -0.0538|O 3.7792 1.0424 -0.2731|O -3.78 1.0437 0.2712|N 2.4264 0.9501 0.0804,2-1|N -2.4267 0.9493 -0.0796,3-1|C 0.463 -0.3131 0.606|C -0.4626 -0.3135 -0.6052,6-1|C 1.9293 -0.3233 0.2164,0-2,4-1,6-1|C -1.9287 -0.3243 -0.2154,1-2,5-1,7-1|H 0.2741 -1.1971 1.2273,6-1|H 0.2563 0.5556 1.2434,6-1|H -0.2566 0.5554 -1.2425,7-1|H -0.2732 -1.1974 -1.2264,7-1|H 1.8962 1.8132 0.1243,4-1|H -1.8899 1.8091 -0.081,5-1|H 3.7523 1.812 -0.8663,2-1|H -4.1783 1.1547 -0.6088,3-1',
  'butanehydroxamic acid|C4H9NO2|419176|3d|16|15|O 1.0772 -1.462 0.1976|O 2.6732 0.7212 0.2368|N 1.3401 0.8007 -0.1877,1-1|C -1.7456 0.1661 0.5165|C -0.7992 -0.1776 -0.6301,3-1|C -3.1764 0.3277 0.0295,3-1|C 0.6307 -0.3761 -0.1627,0-2,2-1,4-1|H -1.4196 1.0924 1.0041,3-1|H -1.7057 -0.6207 1.2792,3-1|H -1.1168 -1.106 -1.1198,4-1|H -0.8297 0.6069 -1.396,4-1|H -3.2509 1.1325 -0.7088,5-1|H -3.8365 0.573 0.8673,5-1|H -3.5407 -0.5963 -0.4309,5-1|H 1.0347 1.6826 -0.5831,2-1|H 2.5739 0.9897 1.166,1-1',
  'butoxy(dihydroxy)amine|C4H11NO3|16414181|3d|19|18|O -0.8642 -0.4536 -0.2862|O -3.134 -0.9319 0.0476|O -2.4487 1.2723 -0.3273|N -2.0884 0.0322 0.3333,0-1,1-1,2-1|C 1.5249 -0.2941 -0.2747|C 2.7441 0.3517 0.3773,4-1|C 0.2271 0.1943 0.3529,0-1,4-1|C 4.0394 -0.1709 -0.2229,5-1|H 1.5122 -0.0819 -1.3511,4-1|H 1.5809 -1.3864 -0.1855,4-1|H 2.742 0.1493 1.4548,5-1|H 2.7012 1.4398 0.2516,5-1|H 0.2176 -0.0424 1.4241,6-1|H 0.1455 1.2812 0.2295,6-1|H 4.0884 0.0417 -1.2956,7-1|H 4.8994 0.3059 0.2576,7-1|H 4.1286 -1.2529 -0.0824,7-1|H -3.3982 -1.1527 0.9565,1-1|H -2.466 1.8636 0.444,2-1',
  'butoxyhydrazine|C4H12N2O|23032317|3d|19|18|O -1.2196 0.3777 -0.1192|N -2.4125 -0.4552 -0.0894,0-1|N -3.5681 0.336 0.1524,1-1|C 1.1731 0.3662 -0.0288|C 2.4285 -0.4948 0.0788,3-1|C -0.0923 -0.4792 -6.0E-4,0-1,3-1|C 3.6908 0.3493 0.0068,4-1|H 1.142 1.0971 0.7889,3-1|H 1.1946 0.954 -0.9552,3-1|H 2.4452 -1.2328 -0.7315,4-1|H 2.419 -1.0505 1.0236,4-1|H -0.0821 -1.1934 -0.8333,5-1|H -0.1496 -1.035 0.9434,5-1|H 3.7215 1.0793 0.822,6-1|H 4.5775 -0.2873 0.0874,6-1|H 3.747 0.8913 -0.9426,6-1|H -2.4475 -0.7665 -1.0603,1-1|H -4.3913 -0.2643 0.1311,2-1|H -3.5179 0.7127 1.0978,2-1',
  'butoxyphosphine|C4H11OP|19362497|3d|17|16|P -3.2329 -0.1701 -0.0139|O -1.7536 0.4938 0.0023,0-1|C 0.6379 0.377 0.0202|C 1.8574 -0.5403 0.0074,2-1|C -0.6616 -0.4154 0.0046,1-1,2-1|C 3.1527 0.2551 -0.0205,3-1|H 0.6595 1.0255 0.905,2-1|H 0.6611 1.0507 -0.8457,2-1|H 1.8218 -1.1962 -0.8703,3-1|H 1.8483 -1.1844 0.8943,3-1|H -0.695 -1.0464 -0.8934,4-1|H -0.7076 -1.0597 0.8924,4-1|H 3.2355 0.9006 0.8598,5-1|H 4.0129 -0.4215 -0.0278,5-1|H 3.2078 0.8842 -0.9147,5-1|H -3.2812 -0.588 1.3373,0-1|H -3.9824 1.01 0.2037,0-1',
  'butoxyphosphinous acid|C4H11O2P|16689364|3d|18|17|P -2.5987 0.6147 0.0109|O -1.1962 -0.1989 -0.0097,0-1|O -3.5949 -0.6602 0.0071,0-1|C 1.1945 -0.3309 -0.0241|C 2.5027 0.4546 -0.0018,3-1|C -0.0157 0.5919 -0.0027,1-1,3-1|C 3.7083 -0.4712 0.0203,4-1|H 1.1504 -0.9704 -0.9147,3-1|H 1.1459 -1.0111 0.8357,3-1|H 2.5335 1.1029 0.8817,4-1|H 2.5622 1.104 -0.8829,4-1|H 0.0149 1.215 0.9009,5-1|H 0.0067 1.2454 -0.8848,5-1|H 3.7253 -1.114 -0.8656,6-1|H 4.6341 0.1124 0.0346,6-1|H 3.696 -1.1104 0.9089,6-1|H -2.6451 0.9057 1.395,0-1|H -4.5171 -0.374 0.1799,2-1',
  'butyl(dihydroxy)amine|C4H11NO2|19871364|3d|18|17|O -2.6932 0.7592 -0.0556|O -1.664 -1.3302 -0.2832|N -1.5865 -0.0566 0.4077,0-1,1-1|C 0.8578 -0.1744 0.2698|C 2.1134 0.4731 -0.3155,3-1|C -0.4002 0.5879 -0.143,2-1,3-1|C 3.3727 -0.259 0.1197,4-1|H 0.8129 -1.2165 -0.0695,3-1|H 0.9334 -0.1965 1.3645,3-1|H 2.178 1.519 0.0065,4-1|H 2.0566 0.4733 -1.4102,4-1|H -0.3346 1.6132 0.2421,5-1|H -0.4589 0.6548 -1.2374,5-1|H 3.3558 -1.3014 -0.2139,6-1|H 4.2576 0.2207 -0.31,6-1|H 3.4762 -0.2483 1.2094,6-1|H -3.1535 0.8977 0.7893,0-1|H -1.7696 -1.9204 0.482,1-1',
  'butyl(hydroperoxy)amine|C4H11NO2|20810566|3d|18|17|O -1.9036 -0.2698 0.4942|O -2.9956 -0.9829 -0.138,0-1|N -1.4289 0.7937 -0.3697,0-1|C 0.8749 -0.0344 -0.2503|C 2.292 0.2671 0.2387,3-1|C -0.0891 1.0905 0.1229,2-1,3-1|C 3.2504 -0.8641 -0.0979,4-1|H 0.8861 -0.1691 -1.3395,3-1|H 0.5423 -0.9841 0.187,3-1|H 2.2867 0.4205 1.3242,4-1|H 2.6542 1.1951 -0.2187,4-1|H -0.0992 1.2531 1.2078,5-1|H 0.2491 2.0255 -0.338,5-1|H 3.3024 -1.0253 -1.1794,6-1|H 4.2574 -0.6265 0.2591,6-1|H 2.9347 -1.7998 0.3745,6-1|H -2.0529 1.5501 -0.0906,2-1|H -2.435 -1.6362 -0.5893,1-1',
  'butyl(hydroperoxy)diazene|C4H10N2O2|20795033|3d|18|17|O -2.5215 -0.6762 -0.2321|O -3.8765 -0.3278 0.1455,0-1|N -0.4696 0.0673 -0.1974|N -1.6404 0.3471 0.1187,0-1,2-2|C 1.8683 0.7811 -0.285|C 2.39 -0.4942 0.3807,4-1|C 0.4573 1.1397 0.1679,2-1,4-1|C 3.7922 -0.837 -0.0984,5-1|H 2.5397 1.6167 -0.0539,4-1|H 1.8778 0.6516 -1.3745,4-1|H 1.7293 -1.3401 0.1605,5-1|H 2.4016 -0.3661 1.4694,5-1|H 0.4443 1.2984 1.2532,6-1|H 0.1555 2.0781 -0.3132,6-1|H 4.4944 -0.0302 0.1343,7-1|H 4.1479 -1.7486 0.392,7-1|H 3.8072 -1.0049 -1.18,7-1|H -4.1003 0.1105 -0.6926,1-1',
  'butyl(oxido)ammonium|C4H11NO|23455916|3d|17|16|O 2.3442 0.8838 0.254|N 2.0291 -0.2946 -0.3274,0-1|C -0.4229 0.0996 -0.2312|C 0.7279 -0.8187 0.1513,1-1,2-1|C -1.776 -0.4077 0.2713,2-1|C -2.9023 0.5376 -0.1181,4-1|H -0.452 0.2083 -1.3227,2-1|H -0.2463 1.1044 0.1717,2-1|H 0.831 -0.9343 1.2348,3-1|H 0.631 -1.8031 -0.3166,3-1|H -1.7517 -0.5106 1.3623,4-1|H -1.9771 -1.4015 -0.1451,4-1|H 1.9851 -0.2335 -1.3632,1-1|H 2.7428 -1.0237 -0.1357,1-1|H -2.9711 0.6387 -1.2059,5-1|H -2.7456 1.5325 0.3108,5-1|H -3.8603 0.1566 0.2491,5-1',
  'butyl-keto-oxido-phosphonium|C4H9O2P|18615418|3d|16|15|P 1.7737 0.1767 -0.5611|O 2.8715 -0.8824 0.0905,0-1|O 1.9472 1.2717 0.387,0-2|C -1.022 0.1757 -0.2872|C -2.2759 -0.4664 0.3083,3-1|C 0.2393 -0.5595 0.1619,0-1,3-1|C -3.5338 0.2841 -0.0994,4-1|H -1.0948 0.1686 -1.3824,3-1|H -0.973 1.2282 0.0204,3-1|H -2.2052 -0.4777 1.4023,4-1|H -2.3539 -1.5084 -0.0231,4-1|H 0.305 -0.5713 1.2563,5-1|H 0.1797 -1.604 -0.1662,5-1|H -3.6519 0.2893 -1.1877,6-1|H -4.4175 -0.1928 0.3359,6-1|H -3.502 1.3217 0.2481,6-1',
  'butylamine|C4H11N|8007|3d|16|15|N -2.4641 -0.3382 -0.0033|C -0.0131 -0.3523 -0.0048|C 1.2458 0.5157 -0.0114,1-1|C -1.2762 0.5071 0.0114,0-1,1-1|C 2.5076 -0.3323 0.0082,2-1|H -0.0143 -0.9999 -0.8908,1-1|H 2.0E-4 -1.0089 0.8744,1-1|H 1.2461 1.1782 0.862,2-1|H 1.2535 1.1536 -0.9029,2-1|H -1.2922 1.1408 0.9049,3-1|H -1.2958 1.1645 -0.8644,3-1|H 3.395 0.3084 0.0019,4-1|H 2.5464 -0.9574 0.9059,4-1|H 2.5544 -0.9861 -0.8685,4-1|H -3.2961 0.247 0.0602,0-1|H -2.4711 -0.9353 0.8227,0-1',
  'butylammonium|C4H11N|20738925|3d|16|15|N -2.4629 -0.3452 0.0147|C -0.0151 -0.3499 -0.027|C -1.2613 0.5233 -0.0020,0-1,1-1|C 1.2521 0.5043 0.0018,1-1|C 2.4872 -0.3325 0.0125,3-1|H -0.0211 -0.9786 -0.9268,1-1|H -0.0215 -1.0297 0.8351,1-1|H -1.3087 1.1452 0.8967,2-1|H -1.337 1.155 -0.892,2-1|H 1.2504 1.14 0.8946,3-1|H 1.2804 1.1652 -0.8717,3-1|H -2.5059 -0.9495 -0.8167,0-1|H -3.3248 0.2159 0.0302,0-1|H -2.4796 -0.9544 0.8436,0-1|H 2.5462 -1.2403 -0.5772,4-1|H 3.3992 0.0614 0.4469,4-1',
  'butyldiazene|C4H10N2|12605776|3d|16|15|N -1.4756 -0.4132 -0.2564|N -2.6805 -0.4255 0.0551,0-2|C 0.6489 0.7986 -0.2253|C 1.4351 -0.3871 0.3385,2-1|C -0.8082 0.798 0.2234,0-1,2-1|C 2.8803 -0.3708 -0.1353,3-1|H 1.1196 1.736 0.0941,2-1|H 0.6911 0.7737 -1.3214,2-1|H 0.9771 -1.3333 0.0293,3-1|H 1.4139 -0.3588 1.4341,3-1|H -0.8601 0.8511 1.3179,4-1|H -1.3066 1.6878 -0.1807,4-1|H 2.9362 -0.4326 -1.2268,5-1|H 3.3873 0.5454 0.1839,5-1|H 3.4254 -1.2234 0.2817,5-1|H -3.1467 -1.2751 -0.2819,1-1',
  'butylhydrazine|C4H12N2|77064|3d|18|17|N -1.8331 -0.5336 -4.0E-4|N -3.0315 0.2413 -0.0051,0-1|C 0.6143 -0.4007 -0.0048|C 1.819 0.5412 -0.0103,2-1|C -0.698 0.3813 0.0154,0-1,2-1|C 3.1293 -0.2296 0.0052,3-1|H 0.6528 -1.044 -0.8932,2-1|H 0.6667 -1.0583 0.8721,2-1|H 1.7809 1.2 0.865,3-1|H 1.7876 1.181 -0.8999,3-1|H -0.7293 1.0055 0.9176,4-1|H -0.7312 1.0498 -0.8548,4-1|H 3.9767 0.4631 0,5-1|H 3.2067 -0.854 0.9011,5-1|H 3.2141 -0.8769 -0.8735,5-1|H -1.8024 -1.1112 -0.8399,0-1|H -3.1221 0.7224 -0.8996,1-1|H -3.8303 -0.3891 0.0539,1-1',
  'butylideneamine|C4H9N|12299660|3d|14|13|N -1.9372 0.5912 -0.1753|C 1.3731 -0.5003 0.1503|C -0.0152 -0.8974 -0.3412,1-1|C 1.6657 0.9792 -0.0557,1-1|C -1.0865 -0.1727 0.4219,0-2,2-1|H 1.475 -0.7371 1.2161,1-1|H 2.1239 -1.0925 -0.3853,1-1|H -0.1649 -1.9705 -0.1814,2-1|H -0.1199 -0.6941 -1.4124,2-1|H 1.5561 1.2577 -1.1087,3-1|H 0.9981 1.6093 0.5399,3-1|H 2.6931 1.2039 0.2483,3-1|H -1.1338 -0.3203 1.5133,4-1|H -2.5839 0.9858 0.5166,0-1',
  'butylphosphine|C4H11P|2784062|3d|16|15|P 2.7628 0.3769 -0.0030|C -0.0457 0.3199 -0.0061|C -1.3355 -0.502 -0.0135,1-1|C 1.1841 -0.5858 0.0129,0-1,1-1|C -2.5658 0.3911 0.0098,2-1|H -0.0236 0.9691 -0.8909,1-1|H -0.0382 0.9795 0.8713,1-1|H -1.359 -1.1662 0.8583,2-1|H -1.3672 -1.1369 -0.9066,2-1|H 1.1711 -1.2189 0.9069,3-1|H 1.176 -1.2485 -0.8595,3-1|H -3.4758 -0.2171 0.0026,4-1|H -2.5811 1.0146 0.9094,4-1|H -2.5897 1.0487 -0.865,4-1|H 3.6312 -0.699 0.2983,0-1|H 2.6877 0.8667 1.3224,0-1',
  'butylphosphinous acid|C4H11OP|20529868|3d|17|16|P 2.0694 0.7253 -0.0059|O 3.2193 -0.4103 0.0060,0-1|C -0.7204 0.3961 -0.0056|C -1.9244 -0.5471 -0.0156,2-1|C 0.5916 -0.3861 0.0071,0-1,2-1|C -3.2355 0.2223 0.014,3-1|H -0.7631 1.0494 -0.8866,2-1|H -0.7751 1.0482 0.8757,2-1|H -1.8819 -1.2149 0.8527,3-1|H -1.896 -1.1776 -0.912,3-1|H 0.6387 -1.0336 0.8898,4-1|H 0.6389 -1.0322 -0.8771,4-1|H -3.3246 0.8788 -0.8573,5-1|H -4.0821 -0.4712 0.0049,5-1|H -3.3096 0.8369 0.9168,5-1|H 2.0672 1.052 1.371,0-1|H 4.0981 -0.0063 0.1694,1-1',
  'butylphosphonous acid|C4H11O2P|13783034|3d|18|17|P 1.7767 0.0894 0.5935|O 2.8394 -0.8941 -0.1236,0-1|O 1.9653 1.378 -0.3632,0-1|C -1.0166 0.1478 0.3013|C -2.2722 -0.4156 -0.3661,3-1|C 0.2362 -0.5844 -0.176,0-1,3-1|C -3.5288 0.279 0.1342,4-1|H -0.9384 1.2193 0.0769,3-1|H -1.1104 0.0583 1.3913,3-1|H -2.3521 -1.4899 -0.1627,4-1|H -2.2019 -0.2952 -1.4534,4-1|H 0.1576 -1.6451 0.0896,5-1|H 0.3155 -0.53 -1.2679,5-1|H -4.4135 -0.1383 -0.3568,6-1|H -3.6462 0.1476 1.2145,6-1|H -3.4955 1.3519 -0.0801,6-1|H 3.756 -0.5833 0.0361,1-1|H 2.842 1.7913 -0.2126,2-1',
  'butyraldehyde|C4H8O|261|3d|13|12|O 1.9015 -0.6791 -0.0023|C -0.9138 -0.4607 -0.0051|C -0.0353 0.7848 -0.0105,1-1|C -2.3904 -0.1013 0.0069,1-1|C 1.438 0.4562 0.011,0-2,2-1|H -0.6968 -1.0749 -0.8872,1-1|H -0.6849 -1.0768 0.8727,1-1|H -0.2273 1.3866 -0.9052,2-1|H -0.2454 1.4036 0.8687,2-1|H -2.6582 0.4863 -0.877,3-1|H -3.0017 -1.0092 0.0092,3-1|H -2.6451 0.4818 0.8977,3-1|H 2.109 1.3323 0.0337,4-1',
  'butyraldoxime|C4H9NO|8069|3d|15|14|O 2.5351 -0.5055 0.2727|N 1.47 -0.0278 -0.4947,0-1|C -1.9246 0.2682 0.2921|C -0.709 1.0209 -0.2396,2-1|C -1.9388 -1.1935 -0.1325,2-1|C 0.5674 0.4376 0.302,1-2,3-1|H -1.9476 0.3198 1.3872,2-1|H -2.8348 0.757 -0.0736,2-1|H -0.7572 2.0659 0.0847,3-1|H -0.6908 1.004 -1.3347,3-1|H -1.8984 -1.2856 -1.2226,4-1|H -2.8588 -1.6754 0.2135,4-1|H -1.0949 -1.7454 0.2926,4-1|H 0.6939 0.4354 1.3997,5-1|H 3.1429 -0.826 -0.415,0-1',
  'butyramide|C4H9NO|10927|3d|15|14|O 1.2764 -1.2556 0.0049|N 2.1038 0.8896 0.0036|C -1.4093 -0.4293 -0.0123|C -0.2841 0.6012 -0.0087,2-1|C -2.7753 0.2366 0.0122,2-1|C 1.0883 -0.0426 4.0E-4,0-2,1-1,3-1|H -1.331 -1.0647 -0.9025,2-1|H -1.3148 -1.09 0.8577,2-1|H -0.3658 1.2429 0.8769,3-1|H -0.3581 1.2409 -0.8962,3-1|H -2.8969 0.8498 0.9109,4-1|H -2.9145 0.8785 -0.8635,4-1|H -3.566 -0.52 0.0079,4-1|H 3.0766 0.6015 0.0097,1-1|H 1.9236 1.8885 -2.0E-4,1-1',
  'butyramidine|C4H10N2|18182|3d|16|15|N 1.7488 -1.1571 -0.1483|N 1.6115 1.1984 -0.1233|C -1.3569 -0.0062 -0.486|C -0.3165 -0.0454 0.6311,2-1|C -2.7863 -0.015 0.0363,2-1|C 1.0994 0.0252 0.0903,0-1,1-2,3-1|H -1.2114 -0.8644 -1.1532,2-1|H -1.2068 0.8907 -1.0991,2-1|H -0.4287 -0.9679 1.213,3-1|H -0.4744 0.7902 1.3234,3-1|H -2.9748 0.8555 0.6725,4-1|H -3.4953 0.0115 -0.797,4-1|H -2.9818 -0.9184 0.6223,4-1|H 2.6952 -1.1686 -0.5132,0-1|H 1.309 -2.0549 0.0236,0-1|H 0.9443 1.9381 0.1191,1-1',
  'butyric acid (hydroxyamino) ester|C4H9NO3|18424004|3d|17|16|O 1.1591 -0.7935 -0.3314|O 0.3131 1.3575 -0.1636|O 3.0339 -0.0636 0.864|N 2.4438 -0.1261 -0.4583,0-1,2-1|C -2.3223 0.3969 0.0848|C -1.1546 -0.5763 -0.0567,4-1|C -3.6433 -0.337 0.2478,4-1|C 0.1704 0.1421 -0.1866,0-1,1-2,5-1|H -2.3747 1.0483 -0.7959,4-1|H -2.1634 1.0494 0.9517,4-1|H -1.1045 -1.2249 0.8253,5-1|H -1.2978 -1.1964 -0.9487,5-1|H -3.6338 -0.9681 1.1422,6-1|H -3.8484 -0.9726 -0.6196,6-1|H -4.4653 0.3789 0.3461,6-1|H 3.0049 -0.8565 -0.8942,3-1|H 3.2786 0.8769 0.8846,2-1',
  'butyric acid amino ester|C4H9NO2|14420965|3d|16|15|O 1.5981 -0.8178 -0.0026|O 0.7587 1.3421 0.0074|N 2.8957 -0.1613 -8.0E-4,0-1|C -1.897 0.4048 -0.0201|C -0.7296 -0.5789 0.0012,3-1|C -3.2344 -0.3165 0.0118,3-1|C 0.6084 0.1275 0.0031,0-1,1-2,4-1|H -1.8425 1.0299 -0.9194,3-1|H -1.8321 1.0819 0.8402,3-1|H -0.7865 -1.2013 0.9013,4-1|H -0.7757 -1.2244 -0.8832,4-1|H -3.3448 -0.9764 -0.8546,5-1|H -4.0557 0.4067 -0.0053,5-1|H -3.3329 -0.9207 0.9193,5-1|H 3.3249 -0.5985 0.8133,2-1|H 3.3231 -0.5905 -0.8202,2-1',
  'butyric acid nitro ester|C4H7NO4|22014593|3d|16|15|O -0.8674 0.6749 0.0065|O 0.115 -1.4417 -0.0085|O -2.3664 -1.0402 -0.0072|O -3.0362 1.0824 -0.0112|N -2.1974 0.1799 -0.0065,0-1,2-1,3-2|C 2.7139 -0.3087 0.0167|C 1.4652 0.5716 0.0303,5-1|C 4.0012 0.5022 -0.0379,5-1|C 0.1721 -0.2204 0.0179,0-1,1-2,6-1|H 2.7255 -0.9452 0.9096,5-1|H 2.6814 -0.9833 -0.8475,5-1|H 1.4697 1.2205 -0.8532,6-1|H 1.4714 1.1987 0.9292,6-1|H 4.0374 1.1176 -0.9424,7-1|H 4.8695 -0.164 -0.0438,7-1|H 4.0836 1.1625 0.8313,7-1',
  'butyric acid|C4H8O2|264|3d|14|13|O 2.101 -0.8632 -0.0201|O 1.2626 1.2475 0.0156|C -1.3963 0.4139 -0.036|C -0.2741 -0.6148 0.0331,2-1|C -2.7795 -0.2191 0.0069,2-1|C 1.0864 0.0358 5.0E-4,0-1,1-2,3-1|H -1.3026 1.0038 -0.9561,2-1|H -1.3052 1.1203 0.7983,2-1|H -0.3524 -1.1927 0.9603,3-1|H -0.3466 -1.2984 -0.8199,3-1|H -2.9224 -0.7828 0.9343,4-1|H -2.9227 -0.9021 -0.8364,4-1|H -3.5528 0.5536 -0.045,4-1|H 2.9786 -0.425 -0.0289,0-1',
  'butyrohydrazide|C4H10N2O|77079|3d|17|16|O -0.7115 1.3832 -0.0094|N -1.6613 -0.7372 0.0089|N -2.9527 -0.2522 -0.0233,1-1|C 1.9372 0.3779 0.0259|C 0.7328 -0.5605 0.0207,3-1|C 3.2613 -0.371 -0.0362,3-1|C -0.6058 0.1596 0.0134,0-2,1-1,4-1|H 0.772 -1.205 -0.8661,4-1|H 0.7668 -1.2088 0.9047,4-1|H 1.9154 1.0 0.9287,3-1|H 1.8756 1.0633 -0.8281,3-1|H 3.3293 -0.9696 -0.95,5-1|H 3.3717 -1.0403 0.8229,5-1|H 4.0974 0.3351 -0.0282,5-1|H -1.5257 -1.7432 0.0232,1-1|H -3.4346 -0.6403 0.7865,2-1|H -3.4021 -0.662 -0.841,2-1',
  'butyronitrile|C4H7N|8008|3d|12|11|N 2.3876 -0.271 -0.0066|C -1.0885 -0.5069 0.0122|C -0.079 0.6392 0.0072,1-1|C -2.5186 0.0090 -0.0121,1-1|C 1.2986 0.1296 -7.0E-4,0-3,2-1|H -0.9444 -1.1307 0.903,1-1|H -0.926 -1.1554 -0.8576,1-1|H -0.2305 1.2724 0.889,2-1|H -0.238 1.2714 -0.8741,2-1|H -2.7254 0.6328 0.8633,3-1|H -2.7056 0.6048 -0.9112,3-1|H -3.2236 -0.8282 -0.0069,3-1',
  'carbamic acid (1-methyl-1-nitroso-ethyl) ester|C4H8N2O3|20975576|3d|17|16|O -0.4076 -0.4508 0.6354|O 1.0271 1.8716 0.3816|O -1.575 0.4495 -1.1372|N 1.4777 0.9776 -0.3433,1-2|N -2.629 -0.1831 0.8022|C 0.8994 -0.3802 -0.0135,0-1,3-1|C 0.8724 -1.2194 -1.2998,5-1|C 1.866 -1.0449 0.9805,5-1|C -1.531 -0.0204 -0.0059,0-1,2-2,4-1|H 0.3081 -0.7338 -2.1025,6-1|H 1.8832 -1.3918 -1.6885,6-1|H 0.4021 -2.1934 -1.1222,6-1|H 1.8932 -0.4914 1.9273,7-1|H 2.8891 -1.0998 0.5912,7-1|H 1.535 -2.0609 1.2263,7-1|H -3.5573 0.0843 0.4925,4-1|H -2.5458 -0.5757 1.7339,4-1',
  'carbamic acid (1-methyl-2-nitroso-ethyl) ester|C4H8N2O3|20975577|3d|17|16|O -0.7236 -0.0126 -0.6277|O -1.9828 -0.1238 1.2964|O 3.207 -0.8225 0.5032|N 2.1406 -0.921 -0.107,2-2|N -2.7173 -1.0591 -0.6715|C 0.2877 0.7094 0.0737,0-1|C 1.6394 0.4066 -0.5615,3-1,5-1|C -0.033 2.1962 -0.0125,5-1|C -1.818 -0.3733 0.1069,0-1,1-2,4-1|H 0.3171 0.4178 1.1324,5-1|H 1.5691 0.345 -1.6524,6-1|H 2.384 1.1652 -0.2949,6-1|H -0.0861 2.5242 -1.0566,7-1|H -1.0092 2.4123 0.4342,7-1|H 0.7216 2.7968 0.5049,7-1|H -3.5911 -1.4047 -0.2895,4-1|H -2.5356 -1.2411 -1.6528,4-1',
  'carbamic acid (2-amino-2-keto-ethyl) ester|C3H6N2O3|20823386|3d|14|13|O 0.5261 0.3899 -6.0E-4|O -1.9963 1.2961 0.0022|O 2.141 -1.2508 0.0018|N -2.8771 -0.83 -0.0031|N 2.7141 0.976 -0.0022|C -0.4878 -0.5927 0.0014,0-1|C -1.8411 0.0783 6.0E-4,1-2,3-1,5-1|C 1.821 -0.0668 -2.0E-4,0-1,2-2,4-1|H -0.4066 -1.2178 -0.8952,5-1|H -0.4064 -1.2146 0.9003,5-1|H -2.7197 -1.8329 -0.0046,3-1|H -3.8431 -0.5199 -0.0044,3-1|H 3.7155 0.8141 -0.0021,4-1|H 2.4 1.9406 -0.0038,4-1',
  'carbamic acid (2-hydroxy-1-methyl-ethyl) ester|C4H9NO3|11094587|3d|17|16|O 0.233 -0.5618 -0.1803|O -2.4339 -0.8562 0.5958|O 1.8903 1.0359 -0.1472|N 2.3541 -1.1797 0.2571|C -0.7323 0.4433 -0.4867,0-1|C -2.0916 -0.2282 -0.6352,1-1,4-1|C -0.7402 1.4748 0.6312,4-1|C 1.5208 -0.1282 -0.0347,0-1,2-2,3-1|H -0.4746 0.9162 -1.4423,4-1|H -2.8734 0.4947 -0.8865,5-1|H -2.0653 -1.0032 -1.4079,5-1|H 0.0621 2.211 0.535,6-1|H -1.6708 2.0536 0.6175,6-1|H -0.6403 1.0083 1.6176,6-1|H -1.7284 -1.4921 0.8047,1-1|H 2.0003 -2.1268 0.3401,3-1|H 3.3491 -1.0418 0.3989,3-1',
  'carbamic acid (2-hydroxy-1-methylol-ethyl) ester|C4H9NO4|22169205|3d|18|17|O -0.4097 -0.1154 0.5248|O 1.6779 -2.1777 0.0074|O 1.3463 2.0605 0.6034|O -1.8962 -0.0639 -1.2324|N -2.6179 -0.2033 0.9463|C 0.6811 -0.0333 -0.3954,0-1|C 1.8628 -0.7805 0.2086,1-1,5-1|C 1.0125 1.4358 -0.6317,2-1,5-1|C -1.6569 -0.122 -0.0309,0-1,3-2,4-1|H 0.4213 -0.5101 -1.3492,5-1|H 1.9491 -0.6016 1.2853,6-1|H 2.7999 -0.5023 -0.2842,6-1|H 0.1484 1.9655 -1.045,7-1|H 1.8567 1.5437 -1.3201,7-1|H 2.4468 -2.6263 0.3988,1-1|H 1.5486 2.9909 0.4062,2-1|H -3.6057 -0.2198 0.7159,4-1|H -2.3697 -0.2492 1.929,4-1',
  'carbamic acid (2-keto-1-methyl-ethyl) ester|C4H7NO3|17994637|3d|15|14|O 0.1968 -0.3264 -0.3191|O -2.2134 -1.3536 0.0446|O 1.8821 0.7358 0.8347|N 2.3212 -1.0721 -0.5163|C -0.7527 0.5773 0.221,0-1|C -0.8839 1.7656 -0.7132,4-1|C -2.0484 -0.185 0.3797,1-2,4-1|C 1.4984 -0.1415 0.0685,0-1,2-2,3-1|H -0.471 0.9072 1.2283,4-1|H -1.1697 1.4403 -1.7199,5-1|H 0.067 2.2997 -0.8075,5-1|H -1.6453 2.4661 -0.3559,5-1|H -2.8745 0.3852 0.8391,6-1|H 3.3198 -1.0808 -0.3382,3-1|H 1.9557 -1.7797 -1.1447,3-1',
  'carbamic acid (3-amino-3-keto-propyl) ester|C4H8N2O3|18448831|3d|17|16|O 0.7976 -0.0333 -0.3864|O -1.5751 -1.0427 0.8444|O 2.7093 0.7339 0.6415|N -3.3905 -0.2532 -0.3243|N 2.6972 -1.2423 -0.534|C -1.3565 1.0304 -0.4013|C 0.0853 1.107 0.0762,0-1,5-1|C -2.0853 -0.1965 0.116,1-2,3-1,5-1|C 2.1179 -0.1031 -0.0321,0-1,2-2,4-1|H -1.9029 1.9238 -0.0795,5-1|H -1.3785 0.986 -1.497,5-1|H 0.1178 1.1366 1.1719,6-1|H 0.5524 2.0156 -0.3206,6-1|H -3.7916 0.4588 -0.9263,3-1|H -3.9987 -1.0198 -0.0563,3-1|H 3.6749 -1.4555 -0.3673,4-1|H 2.1653 -1.906 -1.0868,4-1',
  'carbamic acid (3-hydroxy-2-keto-propyl) ester|C4H7NO4|22165516|3d|16|15|O -1.0305 0.3988 -0.0017|O 3.7651 -0.0606 0.0028|O 1.48 1.3454 0.0045|O -2.6031 -1.2825 0.0049|N -3.2327 0.929 -0.0049|C 0.0081 -0.5576 0.0029,0-1|C 1.3627 0.1208 4.0E-4,2-2,5-1|C 2.5638 -0.8025 -0.0089,1-1,6-1|C -2.3134 -0.0907 -1.0E-4,0-1,3-2,4-1|H -0.0607 -1.1752 0.9049,5-1|H -0.0603 -1.1824 -0.8943,5-1|H 2.534 -1.4153 -0.9141,7-1|H 2.5309 -1.4375 0.8808,7-1|H 4.4979 -0.6997 -0.0038,1-1|H -4.2296 0.7417 -0.0045,4-1|H -2.9432 1.9012 -0.0090,4-1',
  'carbamic acid (N\'-carbamoyloxyhydrazino) ester|C2H6N4O4|21424371|3d|16|15|O 1.7399 0.5686 -0.275|O -1.7399 -0.5687 -0.2752|O 3.0058 -1.2383 0.4178|O -3.0055 1.2382 0.4178|N 0.6188 -0.3533 -0.1521,0-1|N -0.6189 0.3533 -0.1521,1-1,4-1|N 3.964 0.7948 -0.0521|N -3.9642 -0.7945 -0.0521|C 2.9016 -0.0686 0.0614,0-1,2-2,6-1|C -2.9015 0.0686 0.0615,1-1,3-2,7-1|H 0.6917 -0.8575 -1.036,4-1|H -0.6917 0.8575 -1.0361,5-1|H 4.9109 0.4979 0.1582,6-1|H 3.8344 1.7559 -0.3497,6-1|H -4.911 -0.4972 0.1582,7-1|H -3.835 -1.7556 -0.3498,7-1',
  'carbamic acid (N\'-formylamidino) ester|C3H5N3O3|22213344|3d|14|13|O 1.111 0.7794 -0.0343|O 1.3053 -1.5323 0.0657|O -3.1006 -1.0705 -0.2195|N -0.7002 2.0992 -0.0348|N -0.9579 -0.2922 0.1004|N 3.1406 -0.1705 -0.071|C -0.261 0.8 0.021,0-1,3-1,4-2|C 1.7878 -0.4075 -0.0066,0-1,1-2,5-1|C -2.325 -0.2054 0.179,2-2,4-1|H -1.6832 2.3452 -0.0419,3-1|H -0.0386 2.8657 -0.0984,3-1|H 3.8111 -0.9316 -0.0619,5-1|H 3.5095 0.7727 -0.1293,5-1|H -2.7432 0.6879 0.6729,8-1',
  'carbamic acid (N-ethyl-N-nitroso-amidino) ester|C4H8N4O3|23620294|3d|19|18|O 1.1234 -0.4685 0.3054|O -2.3853 -1.9038 -0.121|O 2.701 1.0147 -0.5339|N -1.168 -0.1228 0.2615|N -1.2391 -1.4617 0.0077,1-2,3-1|N 0.3718 1.7057 0.6535|N 3.1831 -1.1964 -0.1889|C -2.3518 0.7525 0.3628,3-1|C -2.6945 1.327 -0.9983,7-1|C 0.1086 0.4554 0.4209,0-1,3-1,5-2|C 2.3508 -0.1022 -0.1696,0-1,2-2,6-1|H -3.2122 0.2021 0.7624,7-1|H -2.1683 1.5666 1.0741,7-1|H -1.8641 1.9151 -1.4025,8-1|H -2.9229 0.5338 -1.7179,8-1|H -3.5692 1.9807 -0.9252,8-1|H 1.38 1.8526 0.7473,5-1|H 4.1422 -1.125 -0.5118,6-1|H 2.8635 -2.1086 0.119,6-1',
  'carbamic acid (N-methyl-N-nitroso-amidino) ester|C3H6N4O3|23619115|3d|16|15|O 0.7803 0.4023 -0.3368|O 2.6096 -0.7011 0.5741|O -2.8565 1.4278 0.1875|N -1.4293 -0.2215 -0.0204|N -1.6715 1.1208 0.0224,2-2,3-1|N 0.3222 -1.8775 -0.2607|N 2.7461 1.4617 -0.1633|C -2.4809 -1.2455 0.1322,3-1|C -0.0985 -0.65 -0.2065,0-1,3-1,5-2|C 2.0786 0.283 0.0715,0-1,1-2,6-1|H -2.622 -1.4732 1.1935,7-1|H -2.221 -2.1709 -0.3923,7-1|H -3.4354 -0.9064 -0.2849,7-1|H 1.3315 -1.9078 -0.4256,5-1|H 3.7265 1.5699 0.074,6-1|H 2.2787 2.2594 -0.5808,6-1',
  'carbamic acid (carbamoyloxyamino) ester|C2H5N3O4|22486460|3d|14|13|O -0.8995 -0.6307 -0.0557|O 1.3044 -0.441 -0.8341|O -2.415 1.0772 -0.4187|O 1.7191 0.986 0.9369|N -0.0031 0.1952 -0.849,0-1,1-1|N -2.9668 -0.7822 0.8103|N 3.3053 -0.4943 0.1856|C -2.1112 -0.0102 0.0623,0-1,2-2,5-1|C 2.0668 0.0999 0.1624,1-1,3-2,6-1|H -0.2979 -0.0466 -1.795,4-1|H -3.916 -0.4817 1.005,5-1|H -2.676 -1.6765 1.1908,5-1|H 4.0099 -0.2207 0.8622,6-1|H 3.5533 -1.2249 -0.473,6-1',
  'carbamic acid (dichloromethyleneamino) ester|C2H2Cl2N2O2|20371407|3d|10|9|Cl -2.962 -1.0952 6.0E-4|Cl -2.0007 1.668 -1.0E-4|O 0.5367 0.491 -1.0E-4|O 1.9847 -1.307 -6.0E-4|N 2.7528 0.8583 3.0E-4|N -0.4441 -0.5098 0,2-1|C 1.7682 -0.0992 5.0E-4,2-1,3-2,4-1|C -1.6357 -0.0062 -6.0E-4,0-1,1-1,5-2|H 3.7353 0.6058 1.0E-4,4-1|H 2.528 1.8476 4.0E-4,4-1',
  'carbamic acid (isopropylideneamino) ester|C4H8N2O2|250603|3d|16|15|O 0.495 -0.4784 8.0E-4|O 1.9627 1.3037 -0.0013|N -0.4746 0.5327 1.0E-4,0-1|N 2.707 -0.8698 7.0E-4|C -1.6711 0.0298 8.0E-4,2-2|C -2.9356 0.8529 4.0E-4,4-1|C -1.8164 -1.4693 -0.0015,4-1|C 1.7329 0.0984 0,0-1,1-2,3-1|H -3.519 0.6205 -0.8942,5-1|H -3.5236 0.6147 0.8905,5-1|H -2.6899 1.918 0.0045,5-1|H -1.358 -1.898 0.8945,6-1|H -1.36 -1.8949 -0.9,6-1|H -2.8763 -1.7409 -8.0E-4,6-1|H 3.6923 -0.6281 2.0E-4,3-1|H 2.4713 -1.8565 0.0016,3-1',
  'carbamic acid (propargylamino) ester|C4H6N2O2|19422444|3d|14|13|O 0.5409 0.0297 -0.6014|O 2.1089 0.5244 1.0248|N -0.2217 1.1089 0.0108,0-1|N 2.4527 -1.1473 -0.5113|C -1.5643 0.9675 -0.5329,2-1|C 1.7265 -0.1306 0.0601,0-1,1-2,3-1|C -2.2418 -0.1992 0.0413,4-1|C -2.8012 -1.1532 0.5085,6-3|H -2.135 1.8695 -0.2857,4-1|H -1.5389 0.9007 -1.627,4-1|H 0.2153 1.9202 -0.4277,2-1|H 3.3641 -1.4117 -0.1529,3-1|H 2.0998 -1.6651 -1.3091,3-1|H -3.2972 -1.9996 0.923,7-1',
  'carbamic acid 1,1-diaminopropyl ester|C4H11N3O2|20273814|3d|20|19|O 0.3398 0.548 -0.2727|O 2.0391 -0.8425 0.4284|N -0.8199 -0.9015 1.2932|N -0.5088 -1.6126 -0.9672|N 2.4466 1.3229 -0.2229|C -0.7078 -0.4495 -0.0958,0-1,2-1,3-1|C -2.0306 0.2385 -0.5122,5-1|C -2.3954 1.4571 0.334,6-1|C 1.6371 0.2396 0.0152,0-1,1-2,4-1|H -2.8645 -0.475 -0.4743,6-1|H -1.947 0.5795 -1.5531,6-1|H -1.5919 2.1998 0.3372,7-1|H -2.6186 1.1799 1.3685,7-1|H -3.2906 1.9369 -0.0756,7-1|H 0.0272 -1.4075 1.5474,2-1|H -0.8593 -0.0942 1.9134,2-1|H -0.4128 -1.2995 -1.9323,3-1|H 0.3701 -2.0668 -0.7247,3-1|H 3.4476 1.2796 -0.064,4-1|H 2.0684 2.1999 -0.5647,4-1',
  'carbamic acid 1,1-dihydroxyethyl ester|C3H7NO4|19868759|3d|15|14|O 0.2253 0.749 -3.0E-4|O -1.1826 -0.7733 -1.174|O -1.1826 -0.7728 1.1744|O 1.4415 -1.2068 1.0E-4|N 2.4691 0.8488 2.0E-4|C -1.0308 0.0276 0,0-1,1-1,2-1|C -2.1162 1.11 -1.0E-4,5-1|C 1.3765 0.0175 -3.0E-4,0-1,3-2,4-1|H -2.0333 1.7473 0.8868,6-1|H -2.0335 1.747 -0.8873,6-1|H -3.1138 0.6579 1.0E-4,6-1|H -0.5182 -1.4804 -1.1219,1-1|H -0.5182 -1.48 1.1225,2-1|H 3.4139 0.4796 7.0E-4,4-1|H 2.3652 1.858 3.0E-4,4-1',
  'carbamic acid 1,1-dihydroxypropyl ester|C4H9NO4|19868754|3d|18|17|O 0.3298 0.5662 0.2812|O -0.7848 -0.861 -1.271|O -0.5004 -1.5754 0.9466|O 1.9973 -0.8538 -0.4277|N 2.4499 1.3043 0.2215|C -2.0258 0.2041 0.5013|C -0.6876 -0.4459 0.0939,0-1,1-1,2-1,5-1|C -2.3981 1.425 -0.3324,5-1|C 1.6196 0.2366 -0.0134,0-1,3-2,4-1|H -2.8302 -0.5371 0.4148,5-1|H -1.9816 0.4989 1.5574,5-1|H -1.6487 2.2167 -0.237,7-1|H -2.4962 1.1681 -1.3916,7-1|H -3.3577 1.8299 0.0048,7-1|H 0.0394 -1.33 -1.4826,1-1|H 0.3163 -2.0151 0.6572,2-1|H 3.4492 1.2427 0.058,4-1|H 2.0896 2.188 0.5655,4-1',
  'carbamic acid 1,2-diaminoethyl ester|C3H9N3O2|21569875|3d|17|16|O -0.2372 -0.2889 0.4293|O -1.8388 0.6078 -0.962|N 0.7903 1.8863 0.4169|N 2.2037 -1.4639 -0.4131|N -2.3604 -1.0053 0.59|C 0.7967 0.5381 -0.1508,0-1,2-1|C 2.1482 -0.1176 0.1538,3-1,5-1|C -1.5023 -0.1565 -0.0642,0-1,1-2,4-1|H 0.6567 0.5954 -1.238,5-1|H 2.9714 0.4797 -0.2544,6-1|H 2.2931 -0.2042 1.237,6-1|H -0.09 2.3438 0.1846,2-1|H 1.5254 2.4441 -0.016,2-1|H 3.1259 -1.8631 -0.2432,3-1|H 2.0961 -1.4131 -1.4253,3-1|H -3.3466 -1.0438 0.3553,4-1|H -2.0348 -1.6201 1.3283,4-1',
  'carbamic acid 1,2-diaminopropyl ester|C4H11N3O2|20317189|3d|20|19|O -0.4649 0.2967 -0.3121|O -2.2746 -0.615 0.7824|N 1.8617 1.3148 0.992|N 0.465 -1.9228 -0.2744|N -2.5206 1.1015 -0.7265|C 1.87 0.017 0.3078,2-1|C 0.4543 -0.6004 0.3549,0-1,3-1,5-1|C 2.3998 0.2228 -1.1133,5-1|C -1.7906 0.1854 -0.0107,0-1,1-2,4-1|H 2.5662 -0.6404 0.8438,5-1|H 0.1518 -0.712 1.404,6-1|H 1.7319 0.8529 -1.7109,7-1|H 2.5274 -0.7303 -1.6358,7-1|H 3.3837 0.7061 -1.095,7-1|H 2.8082 1.6915 1.0253,2-1|H 1.5686 1.189 1.9601,2-1|H 0.6589 -1.8321 -1.2698,3-1|H 1.2182 -2.4866 0.117,3-1|H -3.5286 1.1645 -0.6315,4-1|H -2.0744 1.7438 -1.3727,4-1',
  'carbamic acid 1-aminoethyl ester|C3H8N2O2|22180934|3d|15|14|O 0.047 0.6057 0.191|O 1.3825 -1.0678 -0.6595|N -2.2549 0.9113 -0.3578|N 2.2758 0.7456 0.4334|C -1.1562 -0.0475 -0.2648,0-1,2-1|C -1.5341 -1.144 0.7253,4-1|C 1.2399 -0.0033 -0.0677,0-1,1-2,3-1|H -0.9876 -0.4765 -1.2595,4-1|H -1.674 -0.7339 1.7323,5-1|H -0.74 -1.8938 0.803,5-1|H -2.4542 -1.6563 0.4253,5-1|H -3.0902 0.4442 -0.7084,2-1|H -2.0169 1.6267 -1.0433,2-1|H 3.24 0.4463 0.3351,3-1|H 2.1088 1.6211 0.9179,3-1',
  'carbamic acid 1-aminopropyl ester|C4H10N2O2|22180935|3d|18|17|O 0.2391 -0.2777 -0.4346|O 1.8481 0.5818 0.9711|N -0.7629 1.9103 -0.4075|N 2.3517 -1.0237 -0.5951|C -0.7842 0.5587 0.1497,0-1,2-1|C -2.1459 -0.0816 -0.1493,4-1|C -2.2499 -1.4991 0.4011,5-1|C 1.504 -0.1687 0.0646,0-1,1-2,3-1|H -0.6463 0.6075 1.2367,4-1|H -2.3089 -0.1308 -1.2336,5-1|H -2.9507 0.5287 0.2781,5-1|H -3.248 -1.9049 0.2075,6-1|H -2.0828 -1.5116 1.4828,6-1|H -1.521 -2.1667 -0.0687,6-1|H 0.1537 2.3249 -0.2455,2-1|H -0.8776 1.8615 -1.419,2-1|H 3.3363 -1.0794 -0.3574,3-1|H 2.0194 -1.6266 -1.3403,3-1',
  'carbamic acid 1-chloroethyl ester|C3H6ClNO2|22014546|3d|13|12|Cl -2.4593 -1.0163 -0.3463|O 0.0456 -0.5544 0.2286|O 1.4665 0.9923 -0.7176|N 2.2651 -0.8144 0.457|C -1.1115 0.1494 -0.253,0-1,1-1|C -1.4755 1.274 0.7023,4-1|C 1.2691 -0.0306 -0.0708,1-1,2-2,3-1|H -0.9433 0.5242 -1.2681,4-1|H -1.6295 0.8947 1.7187,5-1|H -0.6645 2.0071 0.7643,5-1|H -2.3819 1.7962 0.38,5-1|H 3.2441 -0.5785 0.3343,3-1|H 2.0527 -1.6534 0.9862,3-1',
  'carbamic acid 1-hydroxyethyl ester|C3H7NO3|15817995|3d|14|13|O -0.0295 0.677 0.0461|O 1.3578 -1.1803 0.5558|O -1.3503 -1.1523 -0.4114|N -2.2556 0.8352 0.3068|C 1.154 -0.0637 -0.3019,0-1,1-1|C 2.3406 0.8714 -0.1423,4-1|C -1.2169 0.0128 -0.0531,0-1,2-2,3-1|H 1.0894 -0.4018 -1.3431,4-1|H 2.4201 1.2211 0.8933,5-1|H 3.2773 0.3617 -0.3886,5-1|H 2.2314 1.7552 -0.7788,5-1|H 0.8592 -1.9256 0.1803,1-1|H -2.0945 1.7939 0.5968,3-1|H -3.2163 0.5095 0.2939,3-1',
  'carbamic acid 1-hydroxypropyl ester|C4H9NO3|198170|3d|17|16|O -0.2028 -0.455 0.2394|O 0.5116 1.7961 0.406|O -1.9298 0.7694 -0.6651|N -2.3056 -1.2267 0.4119|C 2.1468 0.0693 0.2355|C 0.7541 0.5282 -0.1963,0-1,1-1,4-1|C 2.5368 -1.2698 -0.3711,4-1|C -1.511 -0.2115 -0.0601,0-1,2-2,3-1|H 2.1827 -0.0159 1.3289,4-1|H 2.8865 0.8306 -0.0393,4-1|H 0.714 0.6269 -1.2882,5-1|H 2.5138 -1.2251 -1.4646,6-1|H 1.8637 -2.0685 -0.0445,6-1|H 3.552 -1.5409 -0.0643,6-1|H -0.1287 2.2635 -0.1569,1-1|H -3.3113 -1.2155 0.2799,3-1|H -1.9113 -2.0195 0.9069,3-1',
  'carbamic acid 1-methoxyethyl ester|C4H9NO3|23617543|3d|17|16|O -2.1002 0.0928 0.1349|O 0.2431 0.3177 0.4255|O 1.8162 -0.6091 -0.9788|N 2.3861 0.9692 0.5911|C -0.8156 -0.4673 -0.1615,0-1,1-1|C -0.7845 -1.8624 0.4484,4-1|C -2.248 1.4061 -0.3887,0-1|C 1.5028 0.1531 -0.071,1-1,2-2,3-1|H -0.6979 -0.523 -1.2509,4-1|H 0.1611 -2.3731 0.2443,5-1|H -0.8973 -1.8074 1.5372,5-1|H -1.6084 -2.4729 0.0652,5-1|H -3.2698 1.7404 -0.1894,6-1|H -2.0853 1.4107 -1.4708,6-1|H -1.558 2.0996 0.1007,6-1|H 3.3726 0.9818 0.3551,3-1|H 2.0794 1.5848 1.3369,3-1',
  'carbamic acid 2-(methylamino)ethyl ester|C4H10N2O2|20666177|3d|18|17|O 0.858 0.5234 0.0056|O 2.3345 -1.2429 -0.0079|N -2.6819 -0.4794 0.0077|N 3.0772 0.9331 -0.0072|C -1.5312 0.4115 0.0202,2-1|C -0.2359 -0.3844 0.0102,0-1,4-1|C -3.9271 0.2765 -0.0248,2-1|C 2.1065 -0.0378 -0.0036,0-1,1-2,3-1|H -1.5493 1.0618 0.9038,4-1|H -1.5453 1.0736 -0.8549,4-1|H -0.1866 -1.0162 -0.8852,5-1|H -0.1751 -1.0215 0.9011,5-1|H -2.6665 -1.0719 0.8373,2-1|H -3.9923 0.8947 -0.926,6-1|H -4.0318 0.916 0.8577,6-1|H -4.7736 -0.417 -0.0403,6-1|H 4.0632 0.6946 -0.0139,3-1|H 2.8383 1.919 -0.0033,3-1',
  'carbamic acid 2-aminoethyl ester|C3H8N2O2|14549035|3d|15|14|O 0.3253 0.547 0.0010|O 1.7098 -1.2922 9.0E-4|N -3.2611 -0.2742 -0.0078|N 2.5625 0.8431 -0.0041|C -0.8135 -0.3038 0.0047,0-1|C -2.0666 0.5571 0.0059,2-1,4-1|C 1.5436 -0.0771 -6.0E-4,0-1,1-2,3-1|H -0.7915 -0.9407 -0.8881,4-1|H -0.7901 -0.9397 0.8981,4-1|H -2.0738 1.2024 0.8915,5-1|H -2.0634 1.2241 -0.8638,5-1|H -3.2712 -0.8487 -0.8496,2-1|H -4.0871 0.3206 -0.0581,2-1|H 2.3742 1.8399 -0.0052,3-1|H 3.5351 0.5546 -0.0057,3-1',
  'carbamic acid 2-carbamoyloxyethyl ester|C4H8N2O4|95257|3d|18|17|O 1.7447 0.5083 -7.0E-4|O -1.7446 -0.5083 -7.0E-4|O 3.2139 -1.264 0.0050|O -3.2139 1.2639 0.0051|N 3.9647 0.9093 -0.0121|N -3.9647 -0.9094 -0.0121|C 0.6467 -0.396 0.0097,0-1|C -0.6467 0.396 0.0096,1-1,6-1|C 2.9904 -0.0581 -0.0019,0-1,2-2,4-1|C -2.9904 0.0581 -0.0019,1-1,3-2,5-1|H 0.6859 -1.0451 -0.8736,6-1|H 0.6924 -1.0343 0.9003,6-1|H -0.6859 1.045 -0.8737,7-1|H -0.6925 1.0345 0.9002,7-1|H 3.7294 1.8961 -0.0177,4-1|H 4.9497 0.667 -0.0144,4-1|H -3.7293 -1.8961 -0.0177,5-1|H -4.9498 -0.6672 -0.0144,5-1',
  'carbamic acid 2-chloroethyl ester|C3H6ClNO2|16456|3d|13|12|Cl 2.7487 -0.8709 -0.5459|O -0.13 -0.2557 0.2805|O -1.9065 1.0109 -0.4539|N -2.1789 -1.1762 0.2013|C 0.7457 0.8597 0.0815,1-1|C 2.1622 0.4737 0.4658,0-1,4-1|C -1.4412 -0.0414 -0.0292,1-1,2-2,3-1|H 0.4143 1.6922 0.7128,4-1|H 0.7072 1.1726 -0.9688,4-1|H 2.8475 1.3163 0.3406,5-1|H 2.2027 0.1282 1.5029,5-1|H -1.7478 -2.0242 0.5538,3-1|H -3.1778 -1.2018 0.0262,3-1',
  'carbamic acid 2-hydroxyethyl ester|C3H7NO3|21492|3d|14|13|O -0.3207 0.5516 -0.0012|O 3.2162 -0.2848 0.0093|O -1.6971 -1.2937 -0.0012|N -2.5582 0.8383 0.0048|C 0.8222 -0.2953 -0.0055,0-1|C 2.0733 0.5619 -0.0069,1-1,4-1|C -1.5357 -0.078 6.0E-4,0-1,2-2,3-1|H 0.8117 -0.9414 0.8808,4-1|H 0.811 -0.9394 -0.8931,4-1|H 2.1037 1.2266 0.8627,5-1|H 2.1131 1.1919 -0.9012,5-1|H 3.1806 -0.8094 0.8272,1-1|H -2.3739 1.8358 0.0062,3-1|H -3.5296 0.546 0.0067,3-1',
  'carbamic acid 2-hydroxypropyl ester|C4H9NO3|243575|3d|17|16|O 0.565 -0.3822 0.2264|O -1.9565 -1.2526 -0.5345|O 2.1043 1.2219 -0.3714|N 2.7588 -0.9036 0.2128|C -1.8183 -0.1298 0.3351,1-1|C -0.4909 0.552 0.029,0-1,4-1|C -2.9921 0.8118 0.1127,4-1|C 1.8297 0.0824 -0.01,0-1,2-2,3-1|H -1.8152 -0.5111 1.3621,4-1|H -0.4707 0.8821 -1.0168,5-1|H -0.3472 1.416 0.688,5-1|H -3.9379 0.3011 0.3232,6-1|H -2.9223 1.6928 0.7579,6-1|H -3.0393 1.1419 -0.9309,6-1|H -2.7993 -1.6876 -0.3195,1-1|H 2.4819 -1.8327 0.5115,3-1|H 3.7507 -0.7335 0.0854,3-1',
  'carbamic acid 2-ketoethyl ester|C3H5NO3|22168978|3d|12|11|O 0.0934 -0.3106 -0.0010|O 1.9131 1.0996 0.0016|O -2.5909 -0.7842 0.0023|N 2.1634 -1.1861 -7.0E-4|C -0.7827 0.8221 -4.0E-4,0-1|C 1.4278 -0.0268 0,0-1,1-2,3-1|C -2.224 0.3861 -0.0018,2-2,4-1|H -0.6119 1.4243 -0.8988,4-1|H -0.613 1.423 0.899,4-1|H -2.9621 1.2063 -0.0053,6-1|H 3.1776 -1.1683 1.0E-4,3-1|H 1.7153 -2.0962 -0.0019,3-1',
  'carbamic acid 2-methoxyethyl ester|C4H9NO3|15375|3d|17|16|O -2.6458 -0.4601 -0.0137|O 0.8508 0.5312 -1.0E-4|O 2.3071 -1.2518 0.0035|N 3.0737 0.9159 -0.0038|C -1.5413 0.4362 0.0030,0-1|C -0.2537 -0.3652 0.0039,1-1,4-1|C -3.883 0.238 0.0071,0-1|C 2.0924 -0.0443 2.0E-4,1-1,2-2,3-1|H -1.5742 1.0908 -0.8764,4-1|H -1.5841 1.074 0.8943,4-1|H -0.2166 -1.0113 -0.8816,5-1|H -0.2151 -1.007 0.8925,5-1|H -3.9718 0.8344 0.9203,6-1|H -4.6931 -0.4961 -0.01,6-1|H -3.9758 0.8808 -0.8737,6-1|H 2.8456 1.9044 -0.0065,3-1|H 4.0569 0.6666 -0.0043,3-1',
  'carbamic acid 3-aminopropyl ester|C4H10N2O2|21935143|3d|18|17|O 0.8746 0.5247 0.0034|O 2.3478 -1.2443 -0.0041|N -3.9633 0.2905 -0.0136|N 3.0952 0.9302 -0.0054|C -1.5182 0.4169 0.0131|C -0.2208 -0.3803 0.0072,0-1,4-1|C -2.7378 -0.499 0.0016,2-1,4-1|C 2.1225 -0.0388 -0.0022,0-1,1-2,3-1|H -1.5336 1.0866 -0.8566,4-1|H -1.5359 1.071 0.8945,4-1|H -0.1735 -1.013 -0.8871,5-1|H -0.167 -1.0153 0.8993,5-1|H -2.7338 -1.1469 0.885,6-1|H -2.7178 -1.1425 -0.8844,6-1|H -4.0069 0.8734 0.8214,2-1|H -4.7678 -0.3333 0.0312,2-1|H 4.0807 0.6896 -0.0096,3-1|H 2.8582 1.9166 -0.0036,3-1',
  'carbamic acid 3-hydroxypropyl ester|C4H9NO3|11040682|3d|17|16|O -0.8737 0.5303 -0.0031|O 3.9212 0.2934 0.0109|O -2.3364 -1.2475 0.0028|N -3.0963 0.9226 0.0060|C 1.5316 0.4131 -0.0129|C 0.2272 -0.3686 -0.0077,0-1,4-1|C 2.7443 -0.5028 0.0020,1-1,4-1|C -2.1179 -0.0406 0.0020,0-1,2-2,3-1|H 1.5637 1.0931 0.8479,4-1|H 1.5692 1.0742 -0.8881,4-1|H 0.1786 -1.0035 0.8851,5-1|H 0.1722 -1.0047 -0.8991,5-1|H 2.7458 -1.1349 0.8956,6-1|H 2.7625 -1.1416 -0.8867,6-1|H 4.6782 -0.3168 0.0203,1-1|H -2.8653 1.9104 0.0051,3-1|H -4.0803 0.6763 0.0101,3-1',
  'carbamic acid 3-ketopropyl ester|C4H7NO3|18444540|3d|15|14|O 0.3954 -0.0345 0.4051|O -1.9899 -1.2016 -0.6448|O 2.2245 0.78 -0.7309|N 2.3493 -1.1594 0.4981|C -0.3847 1.0612 -0.0555,0-1|C -1.7976 0.9396 0.4897,4-1|C -2.4973 -0.3249 0.0462,1-2,5-1|C 1.7002 -0.0604 -0.0078,0-1,2-2,3-1|H -0.4032 1.0585 -1.1519,4-1|H 0.0607 1.9999 0.2932,4-1|H -1.7794 0.9203 1.5848,5-1|H -2.4032 1.7908 0.1636,5-1|H -3.537 -0.4279 0.402,6-1|H 3.3267 -1.337 0.2923,3-1|H 1.8715 -1.8277 1.0931,3-1',
  'carbamic acid [(E)-(2-amino-2-keto-ethylidene)amino] ester|C3H5N3O3|20342054|3d|14|13|O 1.1665 -0.6229 -0.2863|O -2.6545 1.0879 -0.5956|O 2.2775 1.199 0.5951|N 0.0259 0.1229 0.0396,0-1|N -3.1323 -0.7351 0.7704|N 3.4128 -0.6177 -0.2347|C -1.0116 -0.5558 -0.3024,3-2|C -2.36 0.033 -0.059,1-2,4-1,6-1|C 2.2758 0.0887 0.0729,0-1,2-2,5-1|H -0.9958 -1.5544 -0.7704,6-1|H -2.7999 -1.6072 1.1697,4-1|H -4.0752 -0.4526 1.0166,4-1|H 4.3357 -0.2447 -0.0392,5-1|H 3.3648 -1.5342 -0.667,5-1',
  'carbamic acid [(E)-carbamoyloxyazo] ester|C2H4N4O4|21930546|3d|14|13|O 1.611 -0.624 0|O -1.6108 0.6236 -2.0E-4|O 2.9019 1.2902 6.0E-4|O -2.9026 -1.2901 4.0E-4|N 3.8509 -0.8019 -6.0E-4|N -3.8505 0.8027 -6.0E-4|N 0.5505 0.2893 2.0E-4,0-1|N -0.5505 -0.29 4.0E-4,1-1,6-2|C 2.7884 0.0684 -3.0E-4,0-1,2-2,4-1|C -2.7884 -0.0683 1.0E-4,1-1,3-2,5-1|H 4.8084 -0.4667 -4.0E-4,4-1|H 3.7111 -1.8068 -9.0E-4,4-1|H -4.8081 0.4681 -7.0E-4,5-1|H -3.7102 1.8075 -0.0011,5-1',
  'carbamic acid [(E)-prop-1-enyl] ester|C4H7NO2|18781678|3d|14|13|O 0.372 0.6651 0.1388|O 1.5322 -1.3352 -0.0397|N 2.6199 0.6839 -0.1163|C -1.9725 0.4398 -0.1711|C -3.2572 -0.3101 -0.0567,3-1|C -0.7971 -0.0348 0.2507,0-1,3-2|C 1.5026 -0.1087 -0.0057,0-1,1-2,2-1|H -2.013 1.4191 -0.6404,3-1|H -3.6875 -0.4663 -1.0507,4-1|H -3.1256 -1.2887 0.4157,4-1|H -3.9718 0.2639 0.5411,4-1|H -0.706 -0.9935 0.7422,5-1|H 3.5439 0.2814 -0.2318,2-1|H 2.5548 1.6959 -0.0862,2-1',
  'carbamic acid [formyl(methyl)amino] ester|C3H6N2O3|19097265|3d|14|13|O -0.5777 0.3792 -0.7615|O 2.7376 -0.7411 0.0413|O -1.2672 -0.6174 1.2027|N 0.721 0.3729 -0.2223,0-1|N -2.7505 -0.1338 -0.4855|C 1.0452 1.5654 0.5324,3-1|C 1.5947 -0.6611 -0.3944,1-2,3-1|C -1.503 -0.1641 0.0874,0-1,2-2,4-1|H 0.9261 2.4343 -0.121,5-1|H 2.0721 1.529 0.905,5-1|H 0.3578 1.6555 1.3778,5-1|H 1.1544 -1.47 -1.0005,6-1|H -3.564 -0.4959 5.0E-4,4-1|H -2.8972 0.2516 -1.4123,4-1',
  'carbamic acid acetonyl ester|C4H7NO3|21610771|3d|15|14|O -0.5553 -0.3954 0.0018|O 1.97 -1.3128 -0.0060|O -2.1478 1.2672 -0.0048|N -2.7512 -0.9515 0.0056|C 0.4719 0.5733 -0.0032,0-1|C 1.8326 -0.0904 -0.0010,1-2,4-1|C 3.0237 0.8306 0.0072,5-1|C -1.8439 0.079 4.0E-4,0-1,2-2,3-1|H 0.396 1.1898 -0.9055,4-1|H 0.3966 1.1975 0.8938,4-1|H 3.0011 1.4508 0.9067,6-1|H 3.9453 0.2419 0.0070,6-1|H 3.0064 1.4598 -0.886,6-1|H -3.7503 -0.7759 0.0053,3-1|H -2.4503 -1.9203 0.0098,3-1',
  'carbamic acid allyl ester|C4H7NO2|16454|3d|14|13|O 0.247 -0.4611 -0.1231|O 1.8077 1.2159 0.105|N 2.4272 -0.9984 0.1115|C -0.7884 0.5071 -0.2138,0-1|C -2.0923 -0.1995 -0.384,3-1|C 1.5166 0.0264 0.0368,0-1,1-2,2-1|C -3.1179 -0.0904 0.4676,4-2|H -0.7889 1.1299 0.6887,3-1|H -0.6153 1.1483 -1.0859,3-1|H -2.2062 -0.8348 -1.2584,4-1|H -4.0416 -0.6289 0.2863,6-1|H -3.0567 0.5317 1.3536,6-1|H 2.137 -1.9686 0.0499,2-1|H 3.4182 -0.8172 0.2306,2-1',
  'carbamic acid amidino ester|C2H5N3O2|21846204|3d|12|11|O -5.0E-4 -0.6961 4.0E-4|O 1.3168 1.2146 0|N -2.2525 -0.881 -1.0E-4|N 2.2331 -0.8839 -5.0E-4|N -1.2837 1.2709 -3.0E-4|C -1.1908 -0.0211 1.0E-4,0-1,2-1,4-2|C 1.1775 -0.0035 4.0E-4,0-1,1-2,3-1|H -3.2083 -0.5417 -0.0010,2-1|H -2.1154 -1.8859 -6.0E-4,2-1|H 3.1935 -0.5571 -0.0011,3-1|H 2.0842 -1.8873 -7.0E-4,3-1|H -2.2761 1.5309 -6.0E-4,4-1',
  'carbamic acid amino ester|CH4N2O2|160542|3d|9|8|O -0.6197 0.7649 0|O 0.4005 -1.31 0|N 1.6226 0.6336 0|N -1.8543 -0.0045 0,0-1|C 0.4509 -0.084 1.0E-4,0-1,1-2,2-1|H 1.6211 1.648 0,2-1|H 2.5254 0.171 1.0E-4,2-1|H -2.3194 0.3889 -0.8168,3-1|H -2.3194 0.389 0.8167,3-1',
  'carbamic acid carbamoyl ester|C2H4N2O3|17787065|3d|11|10|O 0 -0.7021 -3.0E-4|O 1.2932 1.2201 4.0E-4|O -1.2932 1.2201 -3.0E-4|N 2.2374 -0.8689 -1.0E-4|N -2.2374 -0.8689 6.0E-4|C 1.1724 -2.0E-4 2.0E-4,0-1,1-2,3-1|C -1.1724 -2.0E-4 -4.0E-4,0-1,2-2,4-1|H 3.1941 -0.5316 1.0E-4,3-1|H 2.0995 -1.8739 -4.0E-4,3-1|H -3.1942 -0.5317 0.0010,4-1|H -2.0994 -1.8739 0.0010,4-1',
  'carbamic acid carbamoyloxymethyl ester|C3H6N2O4|22731909|3d|15|14|O 0.9285 0.4976 -0.6619|O -1.0377 -0.848 -0.3405|O 1.9887 -1.2131 0.4562|O -1.7817 1.3227 -0.1502|N 2.6869 0.968 0.6551|N -2.7981 -0.4006 0.9818|C 2.0E-4 -0.4328 -1.2447,0-1,1-1|C 1.8732 -0.0261 0.1712,0-1,2-2,4-1|C -1.8599 0.1321 0.133,1-1,3-2,5-1|H -0.4547 0.0424 -2.1212,6-1|H 0.5265 -1.3256 -1.6009,6-1|H 3.4491 0.7636 1.2927,4-1|H 2.5511 1.9378 0.3904,4-1|H -3.4961 0.1826 1.431,5-1|H -2.8223 -1.3939 1.1862,5-1',
  'carbamic acid cyanomethyl ester|C3H4N2O2|22001134|3d|11|10|O 0.2243 0.411 0|O 1.9104 -1.1565 0|N 2.3645 1.0975 0|N -3.1754 0.3595 0|C -0.7497 -0.6387 0,0-1|C 1.528 0.0088 0,0-1,1-2,2-1|C -2.1022 -0.0815 0,3-3,4-1|H -0.607 -1.2604 0.8913,4-1|H -0.607 -1.2605 -0.8912,4-1|H 3.3731 0.9889 -1.0E-4,2-1|H 1.9998 2.0441 -1.0E-4,2-1',
  'carbamic acid formamido ester|C2H4N2O3|20474794|3d|11|10|O -0.0924 -0.3958 0.011|O -1.8083 1.1423 -0.0152|O 2.6274 -0.713 -0.0223|N 0.7838 0.7034 0.0058,0-1|N -2.221 -1.1195 0.0046|C -1.404 -0.0158 -0.0010,0-1,1-2,4-1|C 2.1145 0.3984 0.0172,2-2,3-1|H 0.3886 1.6369 0.0306,3-1|H -3.2313 -1.029 -0.0030,4-1|H -1.8395 -2.0594 0.016,4-1|H 2.7256 1.3149 0.0552,6-1',
  'carbamic acid formylazo ester|C2H3N3O3|23196194|3d|11|10|O -0.8103 -0.6793 1.0E-4|O -1.9652 1.3193 0|O 3.6275 -0.0385 -6.0E-4|N -3.057 -0.702 -4.0E-4|N 0.3109 0.1591 4.0E-4,0-1|N 1.371 -0.4944 6.0E-4,4-2|C -1.9368 0.0928 -1.0E-4,0-1,1-2,3-1|C 2.4598 0.3431 0,2-2,5-1|H -3.989 -0.3015 -6.0E-4,3-1|H -2.987 -1.7141 -5.0E-4,3-1|H 2.2562 1.4303 1.0E-4,7-1',
  'carbamic acid glyceryl ester|C4H9NO4|18510015|3d|18|17|O -1.042 -0.391 -0.2243|O 1.496 -1.279 0.6363|O 3.7468 0.0814 -0.2421|O -2.5678 1.2311 0.3588|N -3.2445 -0.8688 -0.2888|C 1.3606 -0.1646 -0.2487,1-1|C 0.0252 0.518 0.0248,0-1,5-1|C 2.5298 0.7789 0.0014,2-1,5-1|C -2.3041 0.0939 -0.0173,0-1,3-2,4-1|H 1.3932 -0.5726 -1.2644,5-1|H -0.086 1.3943 -0.6246,6-1|H -0.0275 0.8355 1.0735,6-1|H 2.5475 1.1205 1.0418,7-1|H 2.4842 1.6469 -0.6636,7-1|H 1.463 -0.9442 1.5488,1-1|H 4.4719 0.7078 -0.0764,2-1|H -4.2365 -0.6818 -0.1884,4-1|H -2.9764 -1.7971 -0.5979,4-1',
  'carbamic acid guanidino ester|C2H6N4O2|20470532|3d|14|13|O -0.484 0.4794 2.0E-4|O -1.9787 -1.28 -2.0E-4|N 0.4712 -0.5482 -1.0E-4,0-1|N 2.8575 -0.7497 1.0E-4|N 1.8778 1.3155 -3.0E-4|N -2.6899 0.9047 1.0E-4|C 1.6767 -0.0433 2.0E-4,2-2,3-1,4-1|C -1.7306 -0.0784 -1.0E-4,0-1,1-2,5-1|H 2.8613 -1.7639 6.0E-4,3-1|H 3.7559 -0.2794 0.0011,3-1|H 1.0969 1.9626 -2.0E-4,4-1|H 2.8111 1.7124 7.0E-4,4-1|H -3.6787 0.678 1.0E-4,5-1|H -2.4392 1.8876 3.0E-4,5-1',
  'carbamic acid isopropyl ester|C4H9NO2|15628|3d|16|15|O -0.0123 0.7067 0.0973|O 1.4402 -0.9499 0.7645|N 2.1146 0.7334 -0.6492|C -1.1581 -0.1234 0.2605,0-1|C -2.41 0.7401 0.2326,3-1|C -1.1726 -1.1781 -0.8355,3-1|C 1.1982 0.0712 0.1297,0-1,1-2,2-1|H -1.1071 -0.6105 1.2423,3-1|H -3.3133 0.1394 0.3762,4-1|H -2.3664 1.5001 1.0202,4-1|H -2.4925 1.2777 -0.7184,4-1|H -2.0999 -1.7597 -0.8041,5-1|H -0.3436 -1.8862 -0.7462,5-1|H -1.0894 -0.7147 -1.8252,5-1|H 1.8658 1.5756 -1.1569,2-1|H 3.0684 0.4003 -0.7418,2-1',
  'carbamic acid methoxymethyl ester|C3H7NO3|20067181|3d|14|13|O -1.7772 0.5141 0.2|O 0.2204 -0.5184 -0.6376|O 1.3023 1.2078 0.4355|N 2.2593 -0.873 0.2375|C -0.9063 0.3327 -0.9148,0-1,1-1|C -2.3561 -0.7092 0.634,0-1|C 1.2577 0.0461 0.0453,1-1,2-2,3-1|H -1.4644 -0.1104 -1.7473,4-1|H -0.5618 1.317 -1.2517,4-1|H -3.0481 -0.4893 1.4516,5-1|H -1.587 -1.3914 1.0078,5-1|H -2.9167 -1.1803 -0.1792,5-1|H 3.113 -0.6294 0.7283,3-1|H 2.1763 -1.8243 -0.1051,3-1',
  'carbamic acid methyl ester|C2H5NO2|11722|3d|10|9|O -0.648 0.6991 0|O 0.4759 -1.3101 0|N 1.5996 0.696 0|C -1.897 -0.0013 0,0-1|C 0.4695 -0.0837 0,0-1,1-2,2-1|H -2.7016 0.7389 0,3-1|H -1.9858 -0.6168 0.9002,3-1|H -1.9859 -0.6167 -0.9003,3-1|H 1.5429 1.7088 0,2-1|H 2.5263 0.2832 -1.0E-4,2-1',
  'carbamic acid methylaminomethyl ester|C3H8N2O2|20505015|3d|15|14|O -0.3381 0.5677 -0.0020|O -1.6818 -1.3016 0.0022|N 2.0491 0.5501 0.0070|N -2.5715 0.8187 -0.0016|C 0.837 -0.2655 -1.0E-4,0-1,2-1|C 3.2422 -0.2855 -0.0050,2-1|C -1.5369 -0.0838 -5.0E-4,0-1,1-2,3-1|H 0.8137 -0.8892 -0.9014,4-1|H 0.8074 -0.9057 0.8898,4-1|H 2.0527 1.1323 0.8438,2-1|H 3.2824 -0.9054 -0.9065,5-1|H 3.2886 -0.9322 0.8772,5-1|H 4.1326 0.3508 -0.0033,5-1|H -3.539 0.5134 -5.0E-4,3-1|H -2.4006 1.8186 -0.0035,3-1',
  'carbamic acid methylol ester|C2H5NO3|22762257|3d|11|10|O 0.2528 -0.5065 0.0095|O 2.5894 -0.2647 -0.0132|O -1.2399 1.246 -0.0059|N -1.9525 -0.9402 -0.0033|C 1.3455 0.4212 0.0132,0-1,1-1|C -0.9953 0.0442 -2.0E-4,0-1,2-2,3-1|H 1.2931 1.0469 -0.8836,4-1|H 1.3058 1.053 0.9073,4-1|H -2.9416 -0.7153 -0.0106,3-1|H -1.7 -1.9227 0.0015,3-1|H 2.8135 -0.4858 0.9066,1-1',
  'carbamic acid nitroso ester|CH2N2O3|22435414|3d|8|7|O -0.2558 -0.5879 0|O 1.1369 1.2648 0|O -2.5003 -0.2273 0|N 1.9718 -0.8722 0|N -1.306 0.3717 0,0-1,2-2|C 0.9533 0.0509 0,0-1,1-2,3-1|H 2.9448 -0.5852 1.0E-4,3-1|H 1.7817 -1.8687 1.0E-4,3-1',
  'carbamic acid propargyl ester|C4H5NO2|28031|3d|12|11|O 0.2291 0.4098 0|O 1.9186 -1.1539 0|N 2.3676 1.1011 0|C -0.7426 -0.6421 0,0-1|C 1.5336 0.0105 0,0-1,1-2,2-1|C -2.0971 -0.0887 1.0E-4,3-1|C -3.2092 0.3634 -1.0E-4,5-3|H -0.5978 -1.2638 -0.891,3-1|H -0.5978 -1.2638 0.8911,3-1|H 2.0007 2.0469 0,2-1|H 3.3765 0.9949 0,2-1|H -4.1956 0.7646 -2.0E-4,6-1',
  'carbamic acid propyl ester|C4H9NO2|12306|3d|16|15|O 0.3366 -0.5482 8.0E-4|O 1.7164 1.2947 8.0E-4|N 2.5753 -0.8382 -0.0036|C -2.0569 -0.5634 0.0051|C -0.804 0.2989 0.0040,0-1,3-1|C -3.3211 0.2771 -0.0066,3-1|C 1.5537 0.0791 -5.0E-4,0-1,1-2,2-1|H -2.0456 -1.23 -0.8656,3-1|H -2.0525 -1.2176 0.8851,3-1|H -0.7877 0.9355 -0.8886,4-1|H -0.7851 0.934 0.8975,4-1|H -3.3637 0.9095 -0.8991,5-1|H -4.2054 -0.3679 -0.0051,5-1|H -3.3706 0.9234 0.8755,5-1|H 2.3898 -1.8356 -0.0046,2-1|H 3.547 -0.547 -0.0049,2-1',
  'carbamic acid ureido ester|C2H5N3O3|145754|3d|13|12|O -0.5403 -0.5042 -6.0E-4|O 2.0509 -1.2708 0.0011|O -1.9904 1.287 6.0E-4|N 0.4988 0.4427 0,0-1|N 2.7384 0.9185 -1.0E-4|N -2.757 -0.8806 -4.0E-4|C 1.7746 -0.0719 -9.0E-4,1-2,3-1,4-1|C -1.775 0.0793 3.0E-4,0-1,2-2,5-1|H 0.2577 1.4273 -9.0E-4,3-1|H 2.4884 1.9016 -0.0014,4-1|H 3.727 0.6911 6.0E-4,4-1|H -2.5297 -1.8693 -0.0012,5-1|H -3.7401 -0.6307 -4.0E-4,5-1',
  'carbamic acid vinyl ester|C3H5NO2|27492|3d|11|10|O 0.1855 -0.6808 0.1996|O -0.9898 1.3068 -0.019|N -2.0307 -0.7319 -0.1817|C -0.9376 0.0807 0.0022,0-1,1-2,2-1|C 1.3448 0.048 0.388,0-1|C 2.4277 -0.0228 -0.3891,4-2|H 1.2866 0.686 1.2601,4-1|H -1.9471 -1.7427 -0.1602,2-1|H -2.9544 -0.3458 -0.3452,2-1|H 3.3034 0.5776 -0.1705,5-1|H 2.4542 -0.6788 -1.2518,5-1',
  'carbamic acid|CH3NO2|277|3d|7|6|O 0.2895 -1.2791 1.0E-4|O -1.2405 0.401 1.0E-4|N 1.0247 0.8489 1.0E-4|C -0.0737 0.0292 -2.0E-4,0-1,1-2,2-1|H 1.9662 0.4713 1.0E-4,2-1|H 0.9305 1.859 3.0E-4,2-1|H -0.4898 -1.875 2.0E-4,0-1',
  'carbamimidoyl chloride|CH3ClN2|428293|3d|7|6|Cl 1.5796 0.0596 0|N -0.7723 1.1744 0|N -0.6718 -1.204 0|C -0.1354 -0.0299 0,0-1,1-1,2-2|H -1.7846 1.2356 0,1-1|H -0.2532 2.0457 -2.0E-4,1-1|H 0.074 -1.9086 1.0E-4,2-1',
  'carbamoperoxoic acid allyl ester|C4H7NO3|18388391|3d|15|14|O -0.2703 -0.0993 -0.3905|O 0.899 0.7204 -0.0929,0-1|O 1.9019 -1.3557 -0.0579|N 3.1008 0.5661 0.3327|C -1.3907 0.7129 -0.0698,0-1|C -2.6378 -0.0585 -0.3482,4-1|C -3.5579 -0.3511 0.5775,5-2|C 1.955 -0.1349 0.0491,1-1,2-2,3-1|H -1.3285 1.014 0.9822,4-1|H -1.374 1.6136 -0.6933,4-1|H -2.8007 -0.3942 -1.369,5-1|H -4.4455 -0.9142 0.3108,6-1|H -3.4445 -0.038 1.6095,6-1|H 3.9881 0.0945 0.4719,3-1|H 3.0957 1.5775 0.4119,3-1',
  'carbamoperoxoic acid carbamoyl ester|C2H4N2O4|22493208|3d|12|11|O -0.5066 -0.5251 0.2163|O 0.5065 0.5251 0.2161,0-1|O -1.8748 1.2884 -0.1797|O 1.8749 -1.2884 -0.1798|N -2.7189 -0.844 -0.0255|N 2.7187 0.8441 -0.0255|C -1.7081 0.085 -0.0111,0-1,2-2,4-1|C 1.7082 -0.085 -0.0108,1-1,3-2,5-1|H -3.6839 -0.5725 -0.1812,4-1|H -2.5322 -1.8305 0.1191,4-1|H 3.6837 0.5728 -0.1813,5-1|H 2.5318 1.8307 0.1189,5-1',
  'carbamoperoxoic acid methyl ester|C2H5NO3|18624222|3d|11|10|O -1.2851 0.4118 0.1694|O -0.2443 -0.6091 0.1245,0-1|O 1.0867 1.2642 -0.0662|N 1.9834 -0.8522 -0.0527|C -2.4881 -0.262 -0.1718,0-1|C 0.9473 0.0473 -0.0031,1-1,2-2,3-1|H -3.3087 0.4596 -0.1534,4-1|H -2.6943 -1.0533 0.5546,4-1|H -2.4091 -0.685 -1.1776,4-1|H 2.9457 -0.545 -0.1467,3-1|H 1.8189 -1.8517 0.0030,3-1',
  'carbamoperoxoic acid vinyl ester|C3H5NO3|19103135|3d|12|11|O 0.3099 0.6531 -0.136|O -0.7855 -0.3051 -0.2256,0-1|O 1.5302 -1.2947 0.0572|N 2.543 0.7684 0.103|C 1.4603 -0.0711 0.0111,0-1,2-2,3-1|C -1.9144 0.3845 0.0797,1-1|C -3.1435 -0.1352 0.1107,5-2|H -1.755 1.4302 0.3076,5-1|H 3.4839 0.4066 0.2166,3-1|H 2.4355 1.7762 0.0601,3-1|H -3.9979 0.4821 0.3644,6-1|H -3.3136 -1.1818 -0.1161,6-1',
  'carbamoperoxoic acid|CH3NO3|22345099|3d|8|7|O 0.6008 -0.7971 2.0E-4|O 1.8192 -0.0033 -1.0E-4,0-1|O -0.3409 1.3068 1.0E-4|N -1.6373 -0.591 0|C -0.4419 0.0846 -2.0E-4,0-1,2-2,3-1|H -2.5233 -0.097 2.0E-4,3-1|H -1.6715 -1.605 2.0E-4,3-1|H 1.9904 -0.0825 0.9541,1-1',
  'carbamoyl chloride|CH2ClNO|68048|3d|6|5|Cl 1.6154 -0.069 -1.0E-4|O -0.8344 -1.0706 -2.0E-4|N -0.6554 1.2057 -1.0E-4|C -0.1256 -0.0661 4.0E-4,0-1,1-2,2-1|H -1.658 1.3599 -5.0E-4,2-1|H -0.059 2.0263 -4.0E-4,2-1',
  'carbamoyl cyanide|C2H2N2O|78077|3d|7|6|O 1.1326 1.1429 -2.0E-4|N 1.202 -1.1638 -2.0E-4|N -2.032 -0.0372 -3.0E-4|C 0.5696 0.0553 3.0E-4,0-2,1-1|C -0.8723 0.0029 3.0E-4,2-3,3-1|H 0.6918 -2.0416 -2.0E-4,1-1|H 2.2148 -1.2266 -6.0E-4,1-1',
  'carbamoyl isocyanate|C2H2N2O2|22227748|3d|8|7|O -0.8439 -1.3241 1.0E-4|O 2.3434 -0.2048 0|N -2.0854 0.5858 0|N 0.2003 0.76 1.0E-4|C -0.8841 -0.0927 -1.0E-4,0-2,2-1,3-1|C 1.2696 0.2758 0,1-2,3-2|H -2.1191 1.5997 0,2-1|H -2.9709 0.091 1.0E-4,2-1',
  'carbamoyl(isocyanato)carbamic acid|C3H3N3O4|20346522|3d|13|12|O -0.7973 -2.0368 -0.4961|O -2.5326 -0.269 0.1127|O 1.1789 -1.6684 0.5007|O 3.0219 0.5652 -0.1201|N -0.2232 0.1684 0.0137|N -1.8261 1.897 0.0299|N 0.7495 1.1588 -0.0477,4-1|C -1.5967 0.5309 0.0574,1-2,4-1,5-1|C 0.1437 -1.1999 0.033,0-1,2-2,4-1|C 1.8819 0.854 -0.0836,3-2,6-2|H -1.0604 2.5608 -0.0162,5-1|H -2.7676 2.2737 0.0553,5-1|H -1.563 -1.5924 -0.9136,0-1',
  'carbamoyl(oxido)ammonium|CH4N2O2|22178895|3d|9|8|O 1.7377 -0.0828 -0.4278|O -0.9122 1.1922 -0.1217|N 0.8605 -0.0632 0.6009,0-1|N -1.1901 -1.105 -0.1295|C -0.4959 0.0589 0.0782,1-2,2-1,3-1|H 0.9145 -0.9162 1.1898,2-1|H 1.0325 0.722 1.2575,2-1|H -0.7769 -2.0109 0.0649,3-1|H -2.1399 -1.0966 -0.4857,3-1',
  'carbamoylcarbamoperoxoic acid|C2H4N2O4|20088839|3d|12|11|O 1.8286 0.8532 3.0E-4|O -1.8792 -1.1985 3.0E-4|O 0.9491 -1.2724 -2.0E-4|O 3.0661 0.0894 1.0E-4,0-1|N -0.4101 0.6168 -2.0E-4|N -2.6883 0.9522 -1.0E-4|C -1.6713 0.0134 1.0E-4,1-2,4-1,5-1|C 0.8052 -0.054 -3.0E-4,0-1,2-2,4-1|H -0.3771 1.6322 -1.0E-4,4-1|H -2.4951 1.9481 -2.0E-4,5-1|H -3.6628 0.6704 0,5-1|H 3.2345 0.1722 -0.9542,3-1',
  'carbamoyliminomethylurea|C3H6N4O2|22716|3d|15|14|O -2.5412 -1.2972 -7.0E-4|O 2.4792 -1.2942 7.0E-4|N -1.1527 0.578 1.0E-4|N 1.1663 0.6291 -1.0E-4|N -3.4425 0.8168 6.0E-4|N 3.4509 0.7649 -7.0E-4|C 0.0726 -0.0506 5.0E-4,2-1,3-2|C -2.3862 -0.0773 -4.0E-4,0-2,2-1,4-1|C 2.3536 -0.0696 1.0E-4,1-2,3-1,5-1|H -1.1574 1.5939 -2.0E-4,2-1|H 0.0159 -1.1515 9.0E-4,6-1|H -3.2922 1.82 9.0E-4,4-1|H -4.4041 0.4934 8.0E-4,4-1|H 3.3469 1.7741 -0.0013,5-1|H 4.3955 0.395 -7.0E-4,5-1',
  'carbamoyliminourea|C2H4N4O2|31269|3d|12|11|O -2.0093 -1.2614 -0.0024|O 2.0091 1.2613 -0.0025|N -0.4313 0.4508 0.0019|N 0.4314 -0.4508 0.0020,2-2|N -2.6734 0.9182 3.0E-4|N 2.6735 -0.918 2.0E-4|C -1.7089 -0.0671 2.0E-4,0-2,2-1,4-1|C 1.7089 0.0671 3.0E-4,1-2,3-1,5-1|H -2.424 1.9015 0.0019,4-1|H -3.6617 0.6894 -0.0014,4-1|H 2.4242 -1.9014 0.0018,5-1|H 3.6617 -0.6891 -0.0015,5-1',
  'carbamoylurea|C2H5N3O2|7913|3d|12|11|O -1.4151 1.2205 2.0E-4|O 1.4149 1.2207 1.0E-4|N 0 -0.637 -4.0E-4|N -2.2871 -0.9054 3.0E-4|N 2.2872 -0.9053 4.0E-4|C -1.243 0.0032 -2.0E-4,0-2,2-1,3-1|C 1.2431 0.0032 -3.0E-4,1-2,2-1,4-1|H 0 -1.6528 -7.0E-4,2-1|H -2.1234 -1.9065 1.0E-4,3-1|H -3.253 -0.595 7.0E-4,3-1|H 2.1236 -1.9064 1.0E-4,4-1|H 3.253 -0.5949 8.0E-4,4-1',
  'carbethoxycarbamic acid|C4H7NO4|428026|3d|16|15|O -1.4455 0.4456 6.0E-4|O -0.2993 -1.5437 2.0E-4|O 3.0169 1.2479 -5.0E-4|O 2.578 -0.9714 -8.0E-4|N 0.8078 0.5146 8.0E-4|C -2.6829 -0.2749 -5.0E-4,0-1|C -3.8292 0.7138 -7.0E-4,5-1|C -0.3116 -0.3177 8.0E-4,0-1,1-2,4-1|C 2.1659 0.1858 0,2-1,3-2,4-1|H -2.7375 -0.9049 -0.8953,5-1|H -2.7385 -0.9059 0.8935,5-1|H -4.7925 0.196 -0.0015,6-1|H -3.7778 1.3636 0.8791,6-1|H -3.7767 1.3645 -0.8798,6-1|H 0.6053 1.5111 0.0011,4-1|H 3.9556 0.9631 -0.0012,2-1',
  'carbethoxyimino-methoxy-oxido-ammonium|C4H8N2O4|23278370|3d|18|17|O 1.6738 -0.4526 -0.131|O -2.6513 -0.9491 0.0393|O 0.6954 1.6046 -0.4265|O -1.4838 0.7343 1.1541|N -1.4845 -0.1233 0.2046,1-1,3-1|N -0.5164 -0.3662 -0.5884,4-2|C 2.939 0.1863 0.0721,0-1|C 3.9906 -0.8724 0.3271,6-1|C 0.6182 0.3815 -0.3745,0-1,2-2,5-1|C -3.7809 -0.143 -0.2768,1-1|H 3.2038 0.7635 -0.8207,6-1|H 2.8739 0.8587 0.9347,6-1|H 3.73 -1.4703 1.2067,7-1|H 4.0545 -1.5639 -0.5195,7-1|H 4.9723 -0.418 0.4871,7-1|H -4.615 -0.8042 -0.5264,9-1|H -3.5681 0.494 -1.141,9-1|H -4.0665 0.4682 0.5842,9-1',
  'carbomethoxy(methyl)carbamic acid|C4H7NO4|21444790|3d|16|15|O -1.3767 -0.799 2.0E-4|O 2.6894 -0.2705 -3.0E-4|O -1.6337 1.4695 -0.0010|O 1.007 -1.7648 -1.0E-4|N 0.5172 0.543 -3.0E-4|C 1.1342 1.87 0.0014,4-1|C -0.897 0.4844 -7.0E-4,0-1,2-2,4-1|C 1.3615 -0.5899 0,1-1,3-2,4-1|C -2.8019 -0.9426 9.0E-4,0-1|H 1.7658 1.9673 -0.8874,5-1|H 1.7655 1.9653 0.8908,5-1|H 0.3947 2.6741 0.0022,5-1|H -3.0351 -2.0107 0.0015,8-1|H -3.228 -0.4906 -0.8998,8-1|H -3.2272 -0.4896 0.9013,8-1|H 3.2557 -1.0715 -3.0E-4,1-1',
  'carbomethoxycarbamic acid|C3H5NO4|19783373|3d|13|12|O -1.8391 0.7785 2.0E-4|O 2.6895 0.9985 -5.0E-4|O -0.9591 -1.342 2.0E-4|O 1.968 -1.1456 -5.0E-4|N 0.4043 0.5563 7.0E-4|C -0.8131 -0.1246 7.0E-4,0-1,2-2,4-1|C -3.1591 0.2237 -9.0E-4,0-1|C 1.7086 0.0551 1.0E-4,1-1,3-2,4-1|H 0.3241 1.5698 8.0E-4,4-1|H -3.8749 1.05 -0.0014,6-1|H -3.3176 -0.3778 0.8993,6-1|H -3.3162 -0.3775 -0.9015,6-1|H 2.337 1.9136 -1.0E-4,1-1',
  'carbomethoxyimino-methoxy-oxido-ammonium|C3H6N2O4|23278318|3d|15|14|O -2.3168 -0.7624 0.1617|O 2.04 -0.7763 0.1696|O -1.0052 0.9989 0.9473|O 1.3228 1.2497 -0.6407|N -1.0686 -0.0483 0.215,0-1,2-1|N -0.1046 -0.5669 -0.4385,4-2|C -3.3302 0.0642 -0.3999,0-1|C 1.1004 0.0861 -0.3225,1-1,3-2,5-1|C 3.3624 -0.2449 0.3079,1-1|H -4.2255 -0.5449 -0.55,6-1|H -3.0095 0.4602 -1.3684,6-1|H -3.5764 0.8831 0.2824,6-1|H 4.0051 -1.0334 0.7084,8-1|H 3.3609 0.5962 1.0076,8-1|H 3.7504 0.0631 -0.6676,8-1',
  'carbon tetrachloride|CCl4|5943|3d|5|4|Cl 0.7071 1.2237 -1.0849|Cl 1.3068 -0.9165 0.7922|Cl -1.019 -1.1147 -0.9456|Cl -0.9949 0.8076 1.2378|C 0 -2.0E-4 4.0E-4,0-1,1-1,2-1,3-1',
  'carbonazidic acid|CHN3O2|10219375|3d|7|6|O 2.0697 -0.5589 6.0E-4|O 0.8138 1.325 0|N -0.1575 -0.8016 -4.0E-4|N -1.2878 -0.2781 -1.0E-4,2-2|N -2.3176 0.2132 4.0E-4,3-2|C 0.8792 0.1004 -4.0E-4,0-1,1-2,2-1|H 2.83 0.0611 0.0011,0-1',
  'carbonic acid (1-cyano-2-hydroxy-ethyl) ester|C4H5NO4|21468537|3d|14|13|O 0.6729 0.5303 0.3915|O -2.03 -1.8789 0.042|O 2.8759 0.679 0.5586|O 2.0124 -0.7897 -0.9538|N -2.4354 1.746 -0.1793|C -0.4972 -0.0325 -0.1943,0-1|C -0.8759 -1.2727 0.6064,1-1,5-1|C -1.5806 0.9613 -0.185,4-3,5-1|C 1.858 0.0571 -0.0861,0-1,2-1,3-2|H -0.3256 -0.3063 -1.2438,5-1|H -0.0604 -2.0038 0.6056,6-1|H -1.0876 -1.0183 1.6517,6-1|H -2.2341 -2.6616 0.5815,1-1|H 3.752 0.368 0.2455,2-1',
  'carbonic acid (1-hydroxy-1-methyl-ethyl) ester|C4H8O4|18330759|3d|16|15|O -0.2345 -0.7328 -0.0423|O 1.056 1.0265 0.9518|O -2.4356 -0.8701 -0.0555|O -1.5018 1.2 0.0878|C 1.0395 -0.0443 0.0091,0-1,1-1|C 1.378 0.5177 -1.3714,4-1|C 2.0843 -1.0836 0.4164,4-1|C -1.386 -0.0134 0.0042,0-1,2-1,3-2|H 0.6356 1.2589 -1.6877,5-1|H 1.383 -0.272 -2.1303,5-1|H 2.3512 1.0203 -1.3684,5-1|H 1.8475 -1.489 1.407,6-1|H 3.0838 -0.6406 0.4797,6-1|H 2.1054 -1.9265 -0.2824,6-1|H 0.717 1.8264 0.5162,1-1|H -3.2953 -0.3986 -0.0244,2-1',
  'carbonic acid (2-amino-2-keto-ethyl) ester|C3H5NO4|19069605|3d|13|12|O 0.5286 0.391 -5.0E-4|O -1.996 1.2911 0.0023|O 2.6739 0.9825 -0.0024|O 2.1689 -1.239 0.0018|N -2.8717 -0.837 -0.0032|C -0.483 -0.594 0.0014,0-1|C -1.8379 0.0738 6.0E-4,1-2,4-1,5-1|C 1.8172 -0.0684 0,0-1,2-1,3-2|H -0.4002 -1.2191 -0.8951,5-1|H -0.4 -1.2159 0.9001,5-1|H -2.7119 -1.8395 -0.0049,4-1|H -3.8384 -0.5292 -0.0043,4-1|H 3.6107 0.6914 -0.0024,2-1',
  'carbonic acid (2-hydroxy-1-methyl-ethyl) ester|C4H8O4|22006151|3d|16|15|O 0.2397 -0.188 0.5245|O -2.0756 -1.514 -0.3672|O 2.3462 -0.8538 0.6854|O 1.7596 0.4235 -1.1074|C -0.7962 0.5142 -0.1543,0-1|C -2.1175 -0.1856 0.1323,1-1,4-1|C -0.8231 1.9514 0.354,4-1|C 1.4669 -0.1478 -0.0673,0-1,2-1,3-2|H -0.6288 0.4956 -1.2386,4-1|H -2.3006 -0.2451 1.2107,5-1|H -2.9515 0.3393 -0.3444,5-1|H -0.9624 1.9809 1.4404,6-1|H 0.1267 2.455 0.1454,6-1|H -1.6273 2.5238 -0.1185,6-1|H -2.9339 -1.9232 -0.1639,1-1|H 3.2464 -0.8516 0.2956,2-1',
  'carbonic acid (dimethylamino)methyl ester|C4H9NO3|18336085|3d|17|16|O -0.5916 -0.3318 -0.3778|O -2.7279 -0.8743 -0.29|O -2.1072 1.1392 0.5693|N 1.8204 -0.151 -0.2969|C 0.5344 0.5439 -0.141,0-1,3-1|C 2.9273 0.8003 -0.1847,3-1|C 1.9661 -1.212 0.7009,3-1|C -1.8214 0.0859 0.0201,0-1,1-1,2-2|H 0.4491 0.9865 0.8601,4-1|H 0.4618 1.3475 -0.8834,4-1|H 2.851 1.5724 -0.9583,5-1|H 3.8867 0.2946 -0.3414,5-1|H 2.9526 1.2933 0.794,5-1|H 1.1802 -1.9666 0.587,6-1|H 1.9277 -0.825 1.7257,6-1|H 2.9192 -1.7363 0.567,6-1|H -3.6365 -0.6204 -0.0212,1-1',
  'carbonic acid (hydroxyamino) ester|CH3NO4|17821404|3d|9|8|O 0.1664 -0.7903 0.2416|O -2.0551 -0.5482 -0.3038|O 2.1478 0.0856 -0.6429|O -0.7718 1.2821 0.1038|N 1.3956 -0.0944 0.5825,0-1,2-1|C -0.8829 0.0653 0.0187,0-1,1-1,3-2|H 1.9255 -0.8372 1.0362,4-1|H -2.7763 0.0997 -0.454,1-1|H 2.355 1.0321 -0.565,2-1',
  'carbonic acid (hydroxyamino)methyl ester|C2H5NO4|18423987|3d|12|11|O 0.1093 0.3245 0.2373|O -2.4931 0.7168 -0.546|O 2.1694 1.1136 0.1409|O 1.8443 -1.0879 -0.346|N -2.1974 -0.321 0.4248,1-1|C -0.8379 -0.7513 0.1099,0-1,4-1|C 1.4054 0.0053 -0.0209,0-1,2-1,3-2|H -0.558 -1.5503 0.8052,5-1|H -0.7968 -1.1464 -0.9127,5-1|H -2.8605 -1.0444 0.1499,4-1|H -2.8221 1.4074 0.0538,1-1|H 3.1176 0.9336 -0.0345,2-1',
  'carbonic acid 1-aminoethyl ester|C3H7NO3|21613278|3d|14|13|O 0.0487 0.6053 -0.1932|O 2.2379 0.7564 -0.4378|O 1.4105 -1.0612 0.6559|N -2.2527 0.9043 0.3631|C -1.1509 -0.0502 0.2649,0-1,3-1|C -1.5292 -1.1504 -0.721,4-1|C 1.2358 -0.0042 0.0681,0-1,1-1,2-2|H -0.9818 -0.4781 1.2598,4-1|H -1.6614 -0.747 -1.7317,5-1|H -0.7385 -1.9048 -0.7887,5-1|H -2.4536 -1.6554 -0.4216,5-1|H -1.977 1.6672 0.9799,3-1|H -2.4192 1.3249 -0.5503,3-1|H 3.1188 0.3569 -0.2749,1-1',
  'carbonic acid 1-chloroethyl ester|C3H5ClO3|19763758|3d|12|11|Cl -2.4587 1.007 -0.3499|O 0.0469 0.5545 0.2285|O 2.2251 0.8247 0.4627|O 1.4957 -0.9838 -0.713|C -1.1064 -0.153 -0.255,0-1,1-1|C -1.4674 -1.2801 0.6986,4-1|C 1.2649 0.0307 -0.072,1-1,2-1,3-2|H -0.9348 -0.5269 -1.2699,4-1|H -1.6243 -0.9025 1.7153,5-1|H -0.6535 -2.01 0.7609,5-1|H -2.3713 -1.8054 0.3744,5-1|H 3.1266 0.4876 0.2732,2-1',
  'carbonic acid 1-hydroxyethyl ester|C3H6O4|18755294|3d|13|12|O -0.0388 -0.6122 -0.1635|O 1.4463 1.1272 -0.6882|O -2.2271 -0.8118 -0.3803|O -1.4202 1.0849 0.587|C 1.1493 0.0904 0.2448,0-1,1-1|C 2.3238 -0.8739 0.334,4-1|C -1.2332 -0.0046 0.0663,0-1,2-1,3-2|H 0.9968 0.5386 1.2347,4-1|H 2.5127 -1.3362 -0.6413,5-1|H 2.1142 -1.6794 1.0443,5-1|H 3.2377 -0.3513 0.6328,5-1|H 0.9292 1.9069 -0.4237,1-1|H -3.113 -0.4161 -0.2358,2-1',
  'carbonic acid 1-hydroxyethyl methyl ester|C4H8O4|22995019|3d|16|15|O 0.3702 0.5782 -0.1511|O 2.0067 -1.0343 -0.7467|O -1.8248 0.6928 -0.3135|O -0.8872 -1.1849 0.6393|C 1.5881 -0.0865 0.2284,0-1,1-1|C 2.6695 0.974 0.3445,4-1|C -0.7904 -0.0846 0.1129,0-1,2-1,3-2|C -3.1322 0.1453 -0.1138,2-1|H 1.4765 -0.5857 1.1988,4-1|H 2.8124 1.4864 -0.6137,5-1|H 3.6292 0.527 0.6226,5-1|H 2.3961 1.7332 1.0841,5-1|H 1.5384 -1.8648 -0.5566,1-1|H -3.8632 0.8626 -0.4963,7-1|H -3.3183 -0.0109 0.9531,7-1|H -3.2384 -0.793 -0.6665,7-1',
  'carbonic acid 1-hydroxypropyl ester|C4H8O4|19428938|3d|16|15|O -0.2411 -0.2955 0.4313|O 0.7329 1.8632 0.4158|O -2.3152 -1.0362 0.5848|O -1.8702 0.5826 -0.9547|C 2.1364 -0.0456 0.1486|C 0.7631 0.5558 -0.1497,0-1,1-1,4-1|C 2.2937 -1.4522 -0.4085,4-1|C -1.4995 -0.172 -0.0676,0-1,2-1,3-2|H 2.2946 -0.0783 1.2339,4-1|H 2.9196 0.6058 -0.2572,4-1|H 0.6303 0.6295 -1.2365,5-1|H 2.1387 -1.4631 -1.4921,6-1|H 1.5819 -2.1465 0.0488,6-1|H 3.3024 -1.8264 -0.2067,6-1|H 0.0669 2.3717 -0.0773,1-1|H -3.2392 -0.9843 0.2594,2-1',
  'carbonic acid 1-methoxyethyl ester|C4H8O4|22318165|3d|16|15|O 2.131 0.0727 -0.1093|O -0.2573 0.3323 -0.4153|O -2.3556 0.9958 -0.578|O -1.8665 -0.6178 0.9504|C 0.8255 -0.4608 0.1263,0-1,1-1|C 0.7645 -1.8764 -0.4344,4-1|C 2.2716 1.3977 0.3865,0-1|C -1.5132 0.1565 0.0738,1-1,2-1,3-2|H 0.697 -0.5199 1.2153,4-1|H 0.8769 -1.8548 -1.5243,5-1|H -0.1904 -2.3625 -0.2158,5-1|H 1.5785 -2.4896 -0.0349,5-1|H 3.3077 1.712 0.2339,6-1|H 2.0503 1.4345 1.4575,6-1|H 1.619 2.0856 -0.1589,6-1|H -3.2795 0.9066 -0.2607,2-1',
  'carbonic acid 2,2-dichloroethyl ester|C3H4Cl2O3|18968190|3d|12|11|Cl -2.3137 1.4539 -0.4486|Cl -2.3148 -1.4612 -0.4232|O 0.4233 -0.0027 -0.2826|O 2.4312 -0.0114 -1.2213|O 2.3106 0.0097 1.0535|C -0.4123 0.0078 0.868,2-1|C -1.8895 0.0043 0.4943,0-1,1-1,5-1|C 1.7653 -4.0E-4 -0.0402,2-1,3-1,4-2|H -0.1887 0.9005 1.4659,5-1|H -0.1888 -0.8741 1.4819,5-1|H -2.5053 0.0124 1.3982,6-1|H 3.4038 -0.0103 -1.0934,3-1',
  'carbonic acid 2-(methylamino)ethyl ester|C4H9NO3|23093490|3d|17|16|O -0.8652 0.532 -0.0063|O -3.0461 0.9268 0.0121|O -2.3485 -1.2418 0.0063|N 2.662 -0.4789 9.0E-4|C 1.5343 0.423 -0.0263,3-1|C 0.2366 -0.367 -0.0153,0-1,4-1|C 3.9276 0.2508 0.0245,3-1|C -2.1007 -0.045 0.0041,0-1,1-1,2-2|H 1.5591 1.0648 -0.9159,4-1|H 1.5475 1.0935 0.8422,4-1|H 0.1886 -1.0015 0.8786,5-1|H 0.174 -1.0047 -0.906,5-1|H 2.6404 -1.0879 -0.8166,3-1|H 4.0025 0.8831 0.9151,6-1|H 4.0477 0.872 -0.869,6-1|H 4.7573 -0.4621 0.055,6-1|H -3.9538 0.5547 0.0198,1-1',
  'carbonic acid 2-aminoethyl ester|C3H7NO3|17869418|3d|14|13|O -0.3303 0.553 -0.0020|O -2.5273 0.8455 0.0087|O -1.7292 -1.2882 -0.0020|N 3.2403 -0.2921 0.0163|C 2.0717 0.5563 -0.0123,3-1|C 0.8123 -0.2935 -0.0097,0-1,4-1|C -1.5375 -0.081 0.0011,0-1,1-1,2-2|H 0.7905 -0.9331 0.8817,5-1|H 0.7833 -0.9301 -0.9029,5-1|H 2.0869 1.2004 -0.8989,4-1|H 2.0711 1.2245 0.856,4-1|H 4.0814 0.2812 -0.03,3-1|H 3.2575 -0.8907 -0.8084,3-1|H -3.4166 0.4315 0.0113,1-1',
  'carbonic acid 2-aminoethyl semicarbazido ester|C4H10N4O4|21909466|3d|22|21|O -1.8988 0.4608 0.0893|O 0.2771 0.5268 0.4315|O -0.7792 -1.5316 0.3733|O 3.6645 -1.0133 -0.881|N -5.5206 0.0667 -0.4855|N 1.4819 -0.2554 0.6634,1-1|N 2.6072 0.5272 0.5038,5-1|N 4.6943 0.9665 -0.3434|C -3.1297 -0.2525 -0.0693,0-1|C -4.249 0.7499 -0.3009,4-1,8-1|C -0.7946 -0.3092 0.3062,0-1,1-1,2-2|C 3.6469 0.0642 -0.2873,3-2,6-1,7-1|H -3.0435 -0.9313 -0.9266,8-1|H -3.3246 -0.8393 0.8367,8-1|H -4.3127 1.4418 0.5466,9-1|H -4.0251 1.3601 -1.1831,9-1|H -6.2641 0.7562 -0.5875,4-1|H -5.7452 -0.4741 0.3487,4-1|H 1.4028 -0.4239 1.6666,5-1|H 2.6421 1.4284 0.968,6-1|H 4.6615 1.8505 0.1532,7-1|H 5.5295 0.7697 -0.8846,7-1',
  'carbonic acid 2-chloroethyl ester|C3H5ClO3|22631362|3d|12|11|Cl 2.7471 0.8621 0.5468|O -0.1269 0.2492 -0.2789|O -2.1384 1.1794 -0.2078|O -1.9357 -0.9909 0.4544|C 0.7375 -0.861 -0.0801,1-1|C 2.1557 -0.481 -0.464,0-1,4-1|C -1.4394 0.0422 0.0297,1-1,2-1,3-2|H 0.4062 -1.695 -0.7097,4-1|H 0.6999 -1.1759 0.9698,4-1|H 2.8377 -1.3262 -0.3373,5-1|H 2.1987 -0.137 -1.5015,5-1|H -3.0909 1.0743 0.0018,2-1',
  'carbonic acid 2-hydroxyethyl ester|C3H6O4|18349963|3d|13|12|O -0.3234 0.5515 -0.0013|O 3.2118 -0.2921 0.0093|O -2.5194 0.8484 0.0050|O -1.7258 -1.287 -0.0012|C 0.8178 -0.2977 -0.0055,0-1|C 2.0707 0.557 -0.0070,1-1,4-1|C -1.5316 -0.0803 6.0E-4,0-1,2-1,3-2|H 0.8087 -0.9441 0.8805,4-1|H 0.8051 -0.9419 -0.8931,4-1|H 2.0957 1.21 0.8717,5-1|H 2.106 1.1918 -0.8986,5-1|H 3.995 0.2843 0.0079,1-1|H -3.4096 0.4363 0.0065,2-1',
  'carbonic acid 2-hydroxyethyl methyl ester|C4H8O4|11615161|3d|16|15|O 0.1316 -0.511 0.0027|O 3.7024 0.208 -0.0112|O -2.0602 -0.7467 -0.0022|O -1.1807 1.3839 0.0023|C 1.3104 0.301 0.0054,0-1|C 2.5312 -0.5988 0.0066,1-1,4-1|C -1.0499 0.1673 0.0013,0-1,2-1,3-2|C -3.3847 -0.2037 -0.0050,2-1|H 1.3213 0.9454 -0.8819,4-1|H 1.319 0.9447 0.8934,4-1|H 2.5313 -1.253 -0.8716,5-1|H 2.5437 -1.2337 0.8987,5-1|H 4.4641 -0.3966 -0.0099,1-1|H -3.5503 0.3955 0.8954,7-1|H -4.0933 -1.0362 -0.0078,7-1|H -3.5456 0.3975 -0.905,7-1',
  'carbonic acid 2-hydroxypropyl ester|C4H8O4|23064804|3d|16|15|O 0.5675 -0.3833 0.2261|O -1.9557 -1.2481 -0.5357|O 2.719 -0.91 0.2167|O 2.1321 1.2114 -0.3708|C -1.8153 -0.1258 0.3342,1-1|C -0.4863 0.5532 0.0287,0-1,4-1|C -2.987 0.8184 0.1118,4-1|C 1.8257 0.0841 -0.0109,0-1,2-1,3-2|H -1.8134 -0.5074 1.3611,4-1|H -0.4651 0.8838 -1.0171,5-1|H -0.3409 1.4169 0.6878,5-1|H -3.0332 1.1489 -0.9318,6-1|H -3.9339 0.3097 0.3219,6-1|H -2.9155 1.6991 0.7572,6-1|H -2.7994 -1.6813 -0.3211,1-1|H 3.6416 -0.6168 0.0579,2-1',
  'carbonic acid 2-ketoethyl ester|C3H4O4|22925341|3d|11|10|O 0.0957 -0.3109 -0.0012|O 2.1217 -1.1894 -6.0E-4|O -2.59 -0.7743 0.0022|O 1.9416 1.0816 0.0015|C -0.7755 0.8247 -4.0E-4,0-1|C -2.2186 0.3945 -0.0017,2-2,4-1|C 1.4252 -0.0262 0,0-1,1-1,3-2|H -0.6024 1.4266 -0.8985,4-1|H -0.6034 1.4252 0.8989,4-1|H -2.9534 1.2177 -0.0051,5-1|H 3.0907 -1.0361 3.0E-4,1-1',
  'carbonic acid 2-ketoethyl methyl ester|C4H6O4|20662885|3d|14|13|O 0.3205 -0.2106 0.0015|O -1.7853 -0.8632 0.0011|O -1.3315 1.3968 -0.0014|O 2.9315 -0.9918 -0.0022|C 1.3211 0.8128 1.0E-4,0-1|C -0.9694 0.228 5.0E-4,0-1,1-1,2-2|C 2.7024 0.213 0.0013,3-2,4-1|C -3.1894 -0.5849 -9.0E-4,1-1|H 1.2215 1.4314 0.8981,4-1|H 1.2218 1.429 -0.8995,4-1|H -3.7248 -1.538 -3.0E-4,7-1|H -3.4639 -0.0284 -0.9022,7-1|H -3.466 -0.0261 0.8983,7-1|H 3.5304 0.9425 0.0041,6-1',
  'carbonic acid 2-methoxyethyl ester|C4H8O4|12953232|3d|16|15|O -2.6418 -0.4639 -0.0138|O 0.8535 0.5318 0|O 3.0347 0.9233 -0.0039|O 2.3341 -1.2444 0.0034|C -1.5385 0.4338 0.0030,0-1|C -0.2499 -0.3659 0.0039,1-1,4-1|C -3.88 0.2326 0.0071,0-1|C 2.0879 -0.0472 3.0E-4,1-1,2-1,3-2|H -1.5722 1.0884 -0.8763,4-1|H -1.5822 1.0714 0.8944,4-1|H -0.2118 -1.0121 -0.8816,5-1|H -0.2103 -1.008 0.8923,5-1|H -3.9695 0.8288 0.9204,6-1|H -4.689 -0.5026 -0.0102,6-1|H -3.9735 0.8754 -0.8736,6-1|H 3.9419 0.5501 -0.0040,2-1',
  'carbonic acid 3-azidopropyl ester|C4H7N3O3|44189400|3d|17|16|O -1.9287 0.5834 0.127|O -4.0925 0.1866 0.4023|O -2.7806 -1.508 -0.3703|N 2.2641 -0.1149 0.3885|N 3.4418 -0.4633 0.1884,3-2|N 4.5208 -0.7877 0.0104,4-2|C 0.3413 1.3244 -0.0603|C -0.6241 0.1602 -0.2465,0-1,6-1|C 1.7695 0.9747 -0.4543,3-1,6-1|C -2.9117 -0.3554 0.0147,0-1,1-1,2-2|H -0.0042 2.1804 -0.6529,6-1|H 0.3093 1.6523 0.9865,6-1|H -0.63 -0.1562 -1.2963,7-1|H -0.3298 -0.6882 0.3817,7-1|H 1.8049 0.6812 -1.5104,8-1|H 2.4035 1.8611 -0.3309,8-1|H -4.8299 -0.457 0.337,1-1',
  'carbonic acid 3-hydroxypropyl ester|C4H8O4|21885206|3d|16|15|O -0.8765 0.5309 -0.0031|O 3.9182 0.288 0.011|O -3.0574 0.9298 0.0061|O -2.3632 -1.24 0.0029|C 1.5287 0.4107 -0.013|C 0.2234 -0.3693 -0.0077,0-1,4-1|C 2.7403 -0.5066 0.0020,1-1,4-1|C -2.1135 -0.0436 0.0019,0-1,2-1,3-2|H 1.5617 1.0907 0.8479,4-1|H 1.5672 1.0718 -0.8883,4-1|H 0.1738 -1.0044 0.8849,5-1|H 0.1675 -1.0056 -0.8991,5-1|H 2.741 -1.1388 0.8956,6-1|H 2.7576 -1.1455 -0.8867,6-1|H 4.6744 -0.3231 0.0203,1-1|H -3.9657 0.5592 0.01,2-1',
  'carbonic acid [(E)-prop-1-enyl] ester|C4H6O3|13743134|3d|13|12|O 0.3722 0.6502 0.1355|O 2.5751 0.7142 -0.1098|O 1.5845 -1.3308 -0.0438|C -1.9734 0.4333 -0.1716|C -3.261 -0.311 -0.0536,3-1|C -0.7995 -0.0446 0.2507,0-1,3-2|C 1.5021 -0.1114 -0.0074,0-1,1-1,2-2|H -2.011 1.4128 -0.6407,3-1|H -3.9724 0.2671 0.544,4-1|H -3.6934 -0.4678 -1.0465,4-1|H -3.1325 -1.2892 0.4208,4-1|H -0.7058 -1.0051 0.7384,5-1|H 3.4125 0.2142 -0.2147,1-1',
  'carbonic acid [aminomethyl(ureido)amino] ester|C3H8N4O4|20401974|3d|19|18|O 1.3485 -0.0091 0.506|O -2.091 0.3004 -1.2455|O 2.4889 1.8816 0.4617|O 0.6268 1.7404 -0.8388|N 0.1861 -0.7213 -0.016,0-1|N -0.9559 -0.347 0.6787,4-1|N 1.6636 -2.5729 -0.5074|N -3.0933 0.4788 0.8122|C 0.4655 -2.144 0.2105,4-1,6-1|C -2.0415 0.1525 -0.0251,1-2,5-1,7-1|C 1.4022 1.2405 -0.0365,0-1,2-1,3-2|H 0.5998 -2.352 1.2793,8-1|H -0.3805 -2.7465 -0.141,8-1|H -0.9575 -0.4202 1.6908,5-1|H 1.7945 -3.5751 -0.3762,6-1|H 1.5217 -2.4322 -1.5066,6-1|H -3.033 0.3489 1.8165,7-1|H -3.9596 0.8579 0.4451,7-1|H 2.5751 2.79 0.1015,2-1',
  'carbonic acid acetamido ester|C3H5NO4|21667249|3d|13|12|O 0.5911 0.5177 -0.284|O -1.956 1.2787 0.2676|O 2.7568 0.8112 0.04|O 1.923 -1.2988 0.246|N -0.4942 -0.3721 -0.3222,0-1|C -1.7364 0.0961 0.0039,1-2,4-1|C -2.8446 -0.9246 0.0283,5-1|C 1.7603 -0.1084 0.0204,0-1,2-1,3-2|H -3.2598 -0.9772 1.0382,6-1|H -2.4798 -1.9156 -0.2549,6-1|H -3.6246 -0.6227 -0.6758,6-1|H -0.2791 -1.3478 -0.5001,4-1|H 3.624 0.407 0.2565,2-1',
  'carbonic acid acetonyl ester|C4H6O4|17855009|3d|14|13|O -0.5578 -0.3964 0.0019|O 1.9695 -1.3082 -0.0060|O -2.7111 -0.9582 0.0055|O -2.1756 1.256 -0.0048|C 0.4672 0.5745 -0.0032,0-1|C 1.8294 -0.0861 -0.0010,1-2,4-1|C 3.0185 0.8375 0.0071,5-1|C -1.8401 0.0808 5.0E-4,0-1,2-1,3-2|H 0.3898 1.191 -0.9054,4-1|H 0.3905 1.1988 0.8936,4-1|H 2.9945 1.4577 0.9065,6-1|H 3.9414 0.2509 0.0068,6-1|H 2.9997 1.4666 -0.8862,6-1|H -3.6438 -0.6542 0.0045,2-1',
  'carbonic acid allyl ester|C4H6O3|10953437|3d|13|12|O -0.2497 0.4618 -0.1214|O -2.3873 1.0053 0.111|O -1.8363 -1.2052 0.1052|C 0.7832 -0.5089 -0.215,0-1|C 2.0888 0.1947 -0.3839,3-1|C -1.5131 -0.0284 0.0371,0-1,1-1,2-2|C 3.1144 0.0807 0.467,4-2|H 0.7821 -1.1343 0.6857,3-1|H 0.6079 -1.1474 -1.0886,3-1|H 2.2041 0.8319 -1.2567,4-1|H 4.0395 0.6172 0.2868,6-1|H 3.0519 -0.5436 1.3514,6-1|H -3.3111 0.6962 0.2258,1-1',
  'carbonic acid allyl hydroxy ester|C4H6O4|18995551|3d|14|13|O 0.1965 0.4044 -0.1628|O -1.9594 0.8809 0.0030|O -1.3022 -1.3299 0.0761|O -3.2679 0.2662 0.1582,1-1|C 1.2744 -0.5199 -0.2042,0-1|C 2.5504 0.2381 -0.3644,4-1|C -1.0514 -0.1358 -0.0183,0-1,1-1,2-2|C 3.5595 0.196 0.5125,5-2|H 1.2803 -1.1184 0.7146,4-1|H 1.1495 -1.1905 -1.0623,4-1|H 2.6575 0.8548 -1.2529,5-1|H 4.4633 0.7693 0.3374,7-1|H 3.5043 -0.405 1.4134,7-1|H -3.341 0.4265 1.1147,3-1',
  'carbonic acid allyloxy ester|C4H6O4|21894529|3d|14|13|O 0.2675 0.1007 -0.3904|O -0.9014 -0.718 -0.0907,0-1|O -3.0654 -0.5805 0.3298|O -1.9294 1.356 -0.0537|C 1.3883 -0.7109 -0.0691,0-1|C 2.6351 0.0603 -0.3498,4-1|C 3.5558 0.3543 0.5748,5-2|C -1.9505 0.1381 0.0492,1-1,2-1,3-2|H 1.327 -1.0103 0.9834,4-1|H 1.3712 -1.6126 -0.6912,4-1|H 2.7971 0.3945 -1.3713,5-1|H 4.4432 0.9171 0.3065,6-1|H 3.4432 0.0427 1.6073,6-1|H -3.8531 -0.0065 0.4405,2-1',
  'carbonic acid amino (diaminoamino) ester|CH6N4O3|21464795|3d|14|13|O -0.37 -0.6906 -0.2156|O 1.8299 -0.7163 -0.3302|O 0.7992 1.1151 0.6344|N -1.551 0.0484 0.2085,0-1|N -1.8733 1.0585 -0.7405,3-1|N -2.6535 -0.8332 0.3851,3-1|N 3.0602 -0.0013 -0.0298,1-1|C 0.7584 0.0194 0.0881,0-1,1-1,2-2|H -2.7193 1.5387 -0.4372,4-1|H -2.1014 0.6167 -1.6299,4-1|H -2.8298 -1.3219 -0.4915,5-1|H -2.3964 -1.5508 1.0612,5-1|H 3.5606 -0.7081 0.5072,6-1|H 3.4923 0.0225 -0.9522,6-1',
  'carbonic acid amino chloro ester|CH2ClNO3|17958732|3d|8|7|Cl 2.5187 0.0668 2.0E-4|O -1.1456 -0.743 0|O 1.0547 -0.7479 -1.0E-4,0-1|O -0.0379 1.2862 -1.0E-4|N -2.3472 0.0764 2.0E-4,1-1|C -0.0426 0.0616 -2.0E-4,1-1,2-1,3-2|H -2.2137 0.6594 -0.8248,4-1|H -2.2134 0.6592 0.8253,4-1',
  'carbonic acid amino ester|CH3NO3|4192173|3d|8|7|O 0.6211 0.7569 2.0E-4|O -1.5837 0.658 -2.0E-4|O -0.4385 -1.308 0|N 1.8495 -0.0216 -2.0E-4,0-1|C -0.4484 -0.0852 2.0E-4,0-1,1-1,2-2|H 2.3179 0.3681 0.8165,3-1|H 2.3175 0.3686 -0.8169,3-1|H -2.3885 0.0969 -6.0E-4,1-1',
  'carbonic acid amino ethyl ester|C3H7NO3|12434492|3d|14|13|O -0.6823 0.4595 -7.0E-4|O 1.4891 0.8317 -4.0E-4|O 0.7345 -1.3559 -1.0E-4|N 2.8116 0.2268 0.0011,1-1|C -1.8116 -0.4204 4.0E-4,0-1|C -3.0803 0.4055 5.0E-4,4-1|C 0.5389 -0.1473 -9.0E-4,0-1,1-1,2-2|H -1.782 -1.0534 -0.8935,4-1|H -1.7811 -1.0523 0.8951,4-1|H -3.9652 -0.2369 0.0014,5-1|H -3.1156 1.0574 0.8797,5-1|H -3.1165 1.0564 -0.8793,5-1|H 3.2219 0.6768 0.818,3-1|H 3.2234 0.6762 -0.8155,3-1',
  'carbonic acid amino hydroxy ester|CH3NO4|21654927|3d|9|8|O 1.1519 0.7403 -1.0E-4|O -1.1303 0.758 -2.0E-4|O -2.2959 -0.1129 6.0E-4,1-1|O -0.0474 -1.2372 -3.0E-4|N 2.313 -0.1356 5.0E-4,0-1|C 0.0086 -0.0125 -5.0E-4,0-1,1-1,3-2|H 2.1516 -0.7117 -0.8244,4-1|H 2.1511 -0.7112 0.8257,4-1|H -2.9515 0.6048 5.0E-4,2-1',
  'carbonic acid amino isopropyl ester|C4H9NO3|45120464|3d|17|16|O 0.3781 0.5511 0.265|O -1.8212 0.6721 0.4386|O -0.8918 -1.0473 -0.8004|N -3.0896 0.0659 0.0658,1-1|C 1.5684 -0.0662 -0.2153,0-1|C 2.6343 0.9981 -0.4266,4-1|C 2.017 -1.1285 0.7768,4-1|C -0.7952 -0.0452 -0.1039,0-1,1-1,2-2|H 1.3926 -0.5381 -1.1905,4-1|H 3.5646 0.5629 -0.804,5-1|H 2.2847 1.7509 -1.1413,5-1|H 2.1844 -0.6913 1.7674,6-1|H 2.9413 -1.6136 0.4483,6-1|H 1.248 -1.8984 0.8993,6-1|H 2.8484 1.5279 0.5082,5-1|H -3.0349 0.0544 -0.9517,3-1|H -2.9807 -0.8905 0.4,3-1',
  'carbonic acid amino methyl ester|C2H5NO3|12434490|3d|11|10|O -1.1106 0.6885 -3.0E-4|O 1.0915 0.7546 -3.0E-4|O 0.0395 -1.3065 -3.0E-4|N 2.3169 -0.0286 9.0E-4,1-1|C -2.3515 -0.0256 9.0E-4,0-1|C 0.0142 -0.0825 -8.0E-4,0-1,1-1,2-2|H -3.1643 0.7055 0.0011,4-1|H -2.4328 -0.6417 0.9013,4-1|H -2.4341 -0.6423 -0.8991,4-1|H 2.7859 0.3598 0.8178,3-1|H 2.7871 0.3591 -0.8156,3-1',
  'carbonic acid amino semicarbazido ester|C2H6N4O4|19882945|3d|16|15|O -0.6779 -0.7246 0.1501|O -2.8169 -0.7351 -0.3741|O 2.6625 1.2725 -0.4998|O -1.8868 1.2281 0.4174|N 1.6318 -0.5905 0.4369|N 0.437 0.0667 0.6484,0-1,4-1|N 3.8079 -0.7053 -0.2848|N -4.0421 0.0448 -0.4495,1-1|C 2.688 0.0951 -0.1432,2-2,4-1,6-1|C -1.8034 0.0483 0.0987,0-1,1-1,3-2|H 1.7049 -1.5652 0.7083,4-1|H 0.2668 0.0141 1.653,5-1|H 3.8099 -1.6743 0.0153,6-1|H 4.6633 -0.3451 -0.6943,6-1|H -3.7653 0.829 -1.0385,7-1|H -4.1426 0.3857 0.5055,7-1',
  'carbonic acid aminomethyl ester|C2H5NO3|17874337|3d|11|10|O -0.2408 0.4941 -0.0215|O 1.9169 0.961 0.0067|O 1.3001 -1.2311 0.0144|N -2.6362 0.2477 0.0317|C -1.3475 -0.4269 -0.0332,0-1,3-1|C 1.0075 -0.0447 0.0019,0-1,1-1,2-2|H -1.3011 -1.0194 -0.9533,4-1|H -1.2589 -1.1033 0.824,4-1|H -2.6707 0.8201 0.8741,3-1|H -2.7131 0.8952 -0.7515,3-1|H 2.8374 0.6223 0.0225,1-1',
  'carbonic acid azido ester|CHN3O3|23336279|3d|8|7|O 0.178 -0.5237 6.0E-4|O 2.3345 -0.9975 -5.0E-4|O 1.7307 1.1974 -1.0E-4|N -0.7554 0.5199 -2.0E-4,0-1|N -1.9237 0.0938 -1.0E-4,3-2|N -2.9932 -0.3023 -1.0E-4,4-2|C 1.429 0.0125 5.0E-4,0-1,1-1,2-2|H 3.2565 -0.6627 -0.0013,1-1',
  'carbonic acid bis(chloromethyl) ester|C3H4Cl2O3|2756722|3d|12|11|Cl -3.6606 0.9154 -0.0146|Cl 3.6607 0.9153 0.0147|O -1.102 0.393 0.0084|O 1.102 0.393 -0.0090|O -1.0E-4 -1.6314 -1.0E-4|C -2.3592 -0.2888 0.0193,0-1,2-1|C 2.3592 -0.2887 -0.018,1-1,3-1|C 0 -0.4078 -6.0E-4,2-1,3-1,4-2|H -2.4582 -0.9227 -0.867,5-1|H -2.4631 -0.8792 0.9344,5-1|H 2.4576 -0.9212 0.8692,6-1|H 2.4637 -0.8806 -0.9322,6-1',
  'carbonic acid carbamoyl ester|C2H3NO4|17990947|3d|10|9|O 7.0E-4 -0.7012 3.0E-4|O 2.1979 -0.884 -1.0E-4|O -1.2826 1.2264 0|O 1.3218 1.2121 -2.0E-4|N -2.2375 -0.8584 -3.0E-4|C -1.1685 0.0053 2.0E-4,0-1,2-2,4-1|C 1.168 -1.0E-4 1.0E-4,0-1,1-1,3-2|H -3.1926 -0.5167 -6.0E-4,4-1|H -2.1042 -1.864 -4.0E-4,4-1|H 3.0683 -0.4316 -4.0E-4,1-1',
  'carbonic acid carbazoyl ester|C2H4N2O4|21113583|3d|12|11|O 0.4012 -0.6728 -4.0E-4|O -0.7554 1.3279 4.0E-4|O 2.5833 -0.9869 7.0E-4|O 1.8348 1.1582 -3.0E-4|N -1.8392 -0.7178 -2.0E-4|N -3.1052 -0.1672 1.0E-4,4-1|C -0.7278 0.101 1.0E-4,0-1,1-2,4-1|C 1.6083 -0.0425 -5.0E-4,0-1,2-1,3-2|H -1.7526 -1.7287 -6.0E-4,4-1|H -3.5904 -0.5423 0.8141,5-1|H -3.5905 -0.5419 -0.8139,5-1|H 3.4793 -0.5876 0.0013,2-1',
  'carbonic acid carbazoyl ethyl ester|C4H8N2O4|21553416|3d|18|17|O 1.8028 -0.4923 3.0E-4|O -0.3974 -0.5163 1.0E-4|O 0.7005 1.5259 6.0E-4|O -1.8688 1.2656 -9.0E-4|N -2.5975 -0.9311 0|N -3.932 -0.5846 5.0E-4,4-1|C 3.0589 0.1946 -1.0E-4,0-1|C 4.1783 -0.8246 -5.0E-4,6-1|C 0.6942 0.3026 7.0E-4,0-1,1-1,2-2|C -1.639 0.0602 -7.0E-4,1-1,3-2,4-1|H 3.1307 0.8236 -0.8945,6-1|H 3.1312 0.8236 0.8941,6-1|H 4.1092 -1.4732 0.879,7-1|H 4.1086 -1.4731 -0.8799,7-1|H 5.155 -0.3327 -8.0E-4,7-1|H -2.3496 -1.9149 6.0E-4,4-1|H -4.354 -1.0304 -0.813,5-1|H -4.3532 -1.0296 0.8149,5-1',
  'carbonic acid carbazoyl methyl ester|C3H6N2O4|21553449|3d|15|14|O 1.0E-4 -0.6116 -1.0E-4|O 2.1899 -0.8276 1.0E-4|O -1.2681 1.3201 -6.0E-4|O 1.3142 1.2988 7.0E-4|N -2.2321 -0.7841 0|N -3.5208 -0.294 5.0E-4,4-1|C -1.1712 0.0969 -6.0E-4,0-1,2-2,4-1|C 1.1745 0.0834 6.0E-4,0-1,1-1,3-2|C 3.5133 -0.2818 -5.0E-4,1-1|H -2.0929 -1.789 4.0E-4,4-1|H 4.2236 -1.1129 -9.0E-4,8-1|H 3.6757 0.3185 0.8998,8-1|H 3.6749 0.3187 -0.9007,8-1|H -3.9888 -0.6911 -0.8131,5-1|H -3.988 -0.6905 0.8149,5-1',
  'carbonic acid chloro 1-chloroethyl ester|C3H4Cl2O3|22029244|3d|12|11|Cl 2.8871 -1.0945 -0.3251|Cl -3.3368 -0.1546 0.0963|O 0.3941 -0.5291 0.2006|O -1.7892 -0.7237 0.3921,1-1|O -0.936 1.0955 -0.7478|C 1.5923 0.1301 -0.2413,0-1,2-1|C 1.9837 1.2202 0.7427,5-1|C -0.7952 0.0561 -0.1176,2-1,3-1,4-2|H 1.4652 0.5298 -1.2529,5-1|H 2.0962 0.8168 1.7554,6-1|H 1.2053 1.9883 0.7994,6-1|H 2.9202 1.7061 0.451,6-1',
  'carbonic acid chloro 2-chloroethyl ester|C3H4Cl2O3|22485024|3d|12|11|Cl 3.0966 1.1114 0.5521|Cl -3.3918 0.5777 0.0568|O 0.3269 0.1426 -0.2896|O -1.7685 0.847 -0.2579,1-1|O -1.3059 -1.3061 0.4441|C 1.3184 -0.8514 -0.0694,2-1|C 2.6834 -0.3057 -0.4463,0-1,5-1|C -0.959 -0.2154 0.0101,2-1,3-1,4-2|H 1.0974 -1.7269 -0.691,5-1|H 1.3092 -1.156 0.9841,5-1|H 3.462 -1.0598 -0.303,6-1|H 2.6942 0.0288 -1.4877,6-1',
  'carbonic acid chloro chloromethyl ester|C2H2Cl2O3|22988639|3d|9|8|Cl -3.3063 -0.4697 0.0165|Cl 3.054 -0.2895 0.0079|O -0.6954 -0.422 -0.0123|O 1.468 -0.8288 -0.0034,1-1|O 0.752 1.3686 0.0063|C -1.8076 0.4774 -0.0129,0-1,2-1|C 0.5353 0.164 -0.0021,2-1,3-1,4-2|H -1.7873 1.1111 0.8788,5-1|H -1.8044 1.0845 -0.9229,5-1',
  'carbonic acid chloro ester|CHClO3|17958731|3d|6|5|Cl 2.0543 -0.0177 2.0E-4|O 0.5678 0.7557 -3.0E-4,0-1|O -1.6355 0.656 3.0E-4|O -0.487 -1.3082 0|C -0.4996 -0.0858 -3.0E-4,1-1,2-1,3-2|H -2.4396 0.0941 8.0E-4,2-1',
  'carbonic acid chloro ethyl ester|C3H5ClO3|20220125|3d|12|11|Cl -3.0319 0.2371 6.0E-4|O 0.7231 0.4538 -4.0E-4|O -1.4594 0.815 -3.0E-4,0-1|O -0.69 -1.3645 -1.0E-4|C 1.8492 -0.4108 3.0E-4,1-1|C 3.1118 0.4243 3.0E-4,4-1|C -0.5028 -0.1549 -5.0E-4,1-1,2-1,3-2|H 1.8274 -1.0448 0.8938,4-1|H 1.828 -1.0455 -0.8927,4-1|H 3.1436 1.0755 -0.8796,5-1|H 3.1432 1.0762 0.8796,5-1|H 4.0014 -0.2119 8.0E-4,5-1',
  'carbonic acid chloro methyl ester|C2H3ClO3|21585157|3d|9|8|Cl -2.5302 -0.0258 5.0E-4|O 1.1535 0.6879 -2.0E-4|O -1.0472 0.7535 -2.0E-4,0-1|O 0.0016 -1.3061 -2.0E-4|C 2.3937 -0.0272 5.0E-4,1-1|C 0.0285 -0.0824 -4.0E-4,1-1,2-1,3-2|H 3.2072 0.7031 6.0E-4,4-1|H 2.4756 -0.6441 -0.8995,4-1|H 2.4749 -0.6435 0.901,4-1',
  'carbonic acid chloro methylamino ester|C2H4ClNO3|17958734|3d|11|10|Cl 3.009 0.1669 -0.0678|O -0.7217 0.5378 0.1001|O 1.4615 0.8023 0.0213,0-1|O 0.6138 -1.345 -0.0337|N -1.8213 -0.4167 0.1066,1-1|C -3.0084 0.3853 -0.1493,4-1|C 0.4671 -0.1305 0.0228,1-1,2-1,3-2|H -2.9776 0.8119 -1.1569,5-1|H -3.1094 1.1975 0.5781,5-1|H -3.8996 -0.2454 -0.0797,5-1|H -1.8297 -0.6946 1.0884,4-1',
  'carbonic acid chloro vinyl ester|C3H3ClO3|22002418|3d|10|9|Cl 2.9879 -0.0027 -0.2025|O -0.6829 0.6768 0.2171|O 1.5045 0.7577 -0.0332,0-1|O 0.4947 -1.3154 0.0665|C -1.8522 -0.0474 0.3513,1-1|C 0.4431 -0.0919 0.0795,1-1,2-1,3-2|C -2.8951 0.0228 -0.4787,4-2|H -1.8397 -0.6811 1.2284,4-1|H -3.7825 -0.5738 -0.3007,6-1|H -2.8767 0.6746 -1.3449,6-1',
  'carbonic acid chloromethyl ester|C2H3ClO3|17896095|3d|9|8|Cl 2.854 -0.2843 0.0174|O 0.2251 -0.4455 -0.0128|O -1.906 -1.0228 0.0027|O -1.4032 1.198 0.0102|C 1.2793 0.5261 -0.0195,0-1,1-1|C -1.0491 0.0284 0.0020,1-1,2-1,3-2|H 1.205 1.1663 0.8646,4-1|H 1.2256 1.1268 -0.9324,4-1|H -2.8428 -0.7316 0.0119,2-1',
  'carbonic acid chloromethyl methyl ester|C3H5ClO3|14787050|3d|12|11|Cl -3.272 0.4851 0.0156|O -0.6615 0.4154 -0.012|O 1.5095 0.7979 -0.0027|O 0.7749 -1.3872 0.0067|C -1.781 -0.4744 -0.0129,0-1,1-1|C 0.5629 -0.1821 -0.0016,1-1,2-1,3-2|C 2.8672 0.3453 0.0070,2-1|H -1.7666 -1.1083 0.8788,4-1|H -1.7827 -1.0819 -0.9228,4-1|H 3.5185 1.2234 0.0051,6-1|H 3.075 -0.248 -0.8885,6-1|H 3.0658 -0.2372 0.9117,6-1',
  'carbonic acid cyano ester|C2HNO3|21841983|3d|7|6|O -0.1095 0.7842 -4.0E-4|O 2.0896 0.5763 4.0E-4|O 0.8413 -1.3283 0|N -2.4051 -0.186 1.0E-4|C 0.9182 -0.1078 -3.0E-4,0-1,1-1,2-2|C -1.3345 0.2617 2.0E-4,0-1,3-3|H 2.8646 -0.0251 9.0E-4,1-1',
  'carbonic acid cyanomethyl ester|C3H3NO3|18508970|3d|10|9|O 0.2267 -0.4112 -1.0E-4|O 2.324 -1.1025 1.0E-4|O 1.9388 1.1428 0|N -3.1725 -0.3503 0|C -0.7438 0.6408 0,0-1|C 1.5249 -0.0072 -1.0E-4,0-1,1-1,2-2|C -2.098 0.0876 1.0E-4,3-3,4-1|H -0.5995 1.2626 -0.891,4-1|H -0.5993 1.2625 0.8911,4-1|H 3.275 -0.862 2.0E-4,1-1',
  'carbonic acid diamino ester|CH4N2O3|11355440|3d|10|9|O 1.1009 -0.7454 1.0E-4|O -1.101 -0.7454 2.0E-4|O 0 1.2876 2.0E-4|N 2.3051 0.0702 -4.0E-4,0-1|N -2.3051 0.0703 -4.0E-4,1-1|C 0 0.0626 4.0E-4,0-1,1-1,2-2|H 2.7852 -0.3051 0.8162,3-1|H 2.7846 -0.3053 -0.8172,3-1|H -2.7852 -0.305 0.8162,4-1|H -2.7846 -0.3053 -0.8172,4-1',
  'carbonic acid dichloro ester|CCl2O3|21885393|3d|6|5|Cl -2.5609 -0.0735 0|Cl 2.5608 -0.0734 0|O -1.0993 0.7458 0,0-1|O 1.0993 0.7458 0,1-1|O 0 -1.2845 0|C 0 -0.0602 0,2-1,3-1,4-2',
  'carbonic acid dichloromethyl ester|C2H2Cl2O3|19091659|3d|9|8|Cl -1.5381 1.4813 0.6591|Cl -2.4301 -1.119 -0.2897|O 0.0657 -0.5716 0.2524|O 2.247 -0.7487 0.5414|O 1.4812 0.9341 -0.7879|C -1.0975 0.0569 -0.3043,0-1,1-1,2-1|C 1.2716 -0.033 -0.071,2-1,3-1,4-2|H -0.9294 0.3584 -1.3434,5-1|H 3.1405 -0.3978 0.3394,3-1',
  'carbonic acid dimethyl ester|C3H6O3|12021|3d|12|11|O -1.1023 -0.698 2.0E-4|O 1.1023 -0.698 2.0E-4|O 1.0E-4 1.3264 2.0E-4|C 0 0.1028 5.0E-4,0-1,1-1,2-2|C -2.3611 -0.0166 -6.0E-4,0-1|C 2.361 -0.0166 -6.0E-4,1-1|H -2.4596 0.5978 0.8995,4-1|H -3.1547 -0.7684 -8.0E-4,4-1|H -2.4587 0.5975 -0.901,4-1|H 3.1547 -0.7685 -9.0E-4,5-1|H 2.4596 0.5978 0.8995,5-1|H 2.4587 0.5974 -0.9009,5-1',
  'carbonic acid ethoxy ester|C3H6O4|21930676|3d|13|12|O -0.7866 -0.227 -0.2091|O 0.3512 0.6813 -0.1278,0-1|O 2.5492 0.7079 0.088|O 1.5065 -1.3167 0.0541|C -1.9215 0.5601 0.1231,0-1|C -3.1593 -0.3095 0.0635,4-1|C 1.4605 -0.0961 0.0081,1-1,2-1,3-2|H -1.7977 0.9681 1.1321,4-1|H -2.0099 1.3883 -0.5882,4-1|H -3.283 -0.7362 -0.9374,5-1|H -3.0735 -1.1506 0.7594,5-1|H -4.0542 0.2667 0.3147,5-1|H 3.3783 0.1931 0.1872,2-1',
  'carbonic acid ethyl ester|C3H6O3|105349|3d|12|11|O -0.2588 -0.4802 -1.0E-4|O 1.9037 -0.9762 1.0E-4|O 1.3062 1.2222 0|C -1.3164 0.4668 1.0E-4,0-1|C -2.6385 -0.2706 0,3-1|C 1.0038 0.038 -1.0E-4,0-1,1-1,2-2|H -1.2471 1.0977 0.8934,3-1|H -1.2471 1.0981 -0.893,3-1|H -3.4775 0.4307 2.0E-4,4-1|H -2.7191 -0.9177 -0.8797,4-1|H -2.7191 -0.9181 0.8795,4-1|H 2.8275 -0.646 2.0E-4,1-1',
  'carbonic acid ethyl hydrazino ester|C3H8N2O3|23317319|3d|16|15|O -1.113 -0.4458 0.0341|O 1.0866 -0.5513 0.1129|O 0.0758 1.525 -0.0425|N 2.3284 0.2067 0.1099,1-1|N 3.4334 -0.645 -0.1626,3-1|C -2.3384 0.2893 -0.0491,0-1|C -3.4988 -0.6828 -0.0301,5-1|C 0.026 0.3037 0.0274,0-1,1-1,2-2|H -2.4134 0.972 0.8047,5-1|H -2.3551 0.8673 -0.9797,5-1|H -3.428 -1.384 -0.8682,6-1|H -3.4853 -1.2812 0.8869,6-1|H -4.4536 -0.1534 -0.0924,6-1|H 2.3801 0.4861 1.0899,3-1|H 3.448 -1.401 0.5204,4-1|H 4.2976 -0.1224 -0.0267,4-1',
  'carbonic acid ethyl hydroxy ester|C3H6O4|11007838|3d|13|12|O -0.6835 -0.4638 -3.0E-4|O 1.4861 -0.8552 -2.0E-4|O 0.7575 1.3345 -1.0E-4|O 2.7798 -0.1915 5.0E-4,1-1|C -1.8025 0.4289 1.0E-4,0-1|C -3.0806 -0.3824 2.0E-4,4-1|C 0.5431 0.1295 -3.0E-4,0-1,1-1,2-2|H -1.7651 1.0608 0.8945,4-1|H -1.7655 1.0612 -0.8939,4-1|H -3.9581 0.2702 6.0E-4,5-1|H -3.1241 -1.0331 -0.8794,5-1|H -3.1237 -1.0335 0.8796,5-1|H 2.9428 -0.2891 -0.9534,3-1',
  'carbonic acid ethyl methyl ester|C4H8O3|522046|3d|15|14|O 0.6803 -0.4537 5.0E-4|O -1.4999 -0.7798 3.0E-4|O -0.7093 1.3854 1.0E-4|C 1.8245 0.4065 -3.0E-4,0-1|C 3.0786 -0.4414 -3.0E-4,3-1|C -0.5283 0.1752 6.0E-4,0-1,1-1,2-2|C -2.8458 -0.2922 -7.0E-4,1-1|H 1.8052 1.039 -0.8949,3-1|H 1.8057 1.0398 0.8937,3-1|H 3.9746 0.1857 -9.0E-4,4-1|H 3.1034 -1.0929 0.8795,4-1|H 3.1029 -1.0936 -0.8795,4-1|H -3.0343 0.301 0.8992,6-1|H -3.5193 -1.1533 -8.0E-4,6-1|H -3.0332 0.3005 -0.9012,6-1',
  'carbonic acid ethyl methylamino ester|C4H9NO3|16036859|3d|17|16|O -1.0994 0.4439 -0.0161|O 1.1029 0.5177 -0.0485|O 0.0585 -1.5465 0.0212|N 2.3334 -0.2606 -0.0433,1-1|C -2.3369 -0.2748 0.0214,0-1|C -3.4822 0.715 0.011,4-1|C 0.028 -0.3229 -0.0116,0-1,1-1,2-2|C 3.3957 0.7281 0.066,3-1|H -2.4056 -0.9296 -0.8545,4-1|H -2.3796 -0.8809 0.9332,4-1|H -4.4457 0.1986 0.0391,5-1|H -3.417 1.3889 0.8716,5-1|H -3.4425 1.341 -0.8866,5-1|H 2.2635 -0.745 0.8527,3-1|H 4.3611 0.2215 0.1573,7-1|H 3.2622 1.3659 0.946,7-1|H 3.4313 1.3587 -0.8279,7-1',
  'carbonic acid ethyl semicarbazido ester|C4H9N3O4|21651548|3d|20|19|O -2.3983 -0.4802 0.0438|O -0.235 -0.5404 -0.3717|O -1.2998 1.5134 -0.307|O 3.1868 1.0354 0.8019|N 2.0913 -0.5304 -0.5236|N 0.9569 0.2442 -0.6559,1-1,4-1|N 4.2084 -0.947 0.2579|C -3.6269 0.2293 0.2341,0-1|C -4.732 -0.7656 0.5176,7-1|C -1.3064 0.292 -0.2218,0-1,1-1,2-2|C 3.1549 -0.0508 0.2247,3-2,4-1,6-1|H -3.5234 0.9184 1.0797,7-1|H -3.8642 0.798 -0.6719,7-1|H -4.8356 -1.4733 -0.3116,8-1|H -4.5003 -1.3548 1.4111,8-1|H -5.6877 -0.2561 0.6685,8-1|H 2.1152 -1.438 -0.9757,4-1|H 0.8427 0.3978 -1.6581,5-1|H 4.1635 -1.8381 -0.2247,6-1|H 5.0606 -0.7381 0.7673,6-1',
  'carbonic acid ethynyl ester|C3H2O3|22034155|3d|8|7|O -0.0983 -0.7914 -3.0E-4|O 2.0991 -0.564 4.0E-4|O 0.8335 1.3289 0|C 0.9213 0.1091 -3.0E-4,0-1,1-1,2-2|C -1.3247 -0.274 0,0-1|C -2.4309 0.1914 2.0E-4,4-3|H 2.8685 0.0446 8.0E-4,1-1|H -3.4124 0.6046 3.0E-4,5-1',
  'carbonic acid ethynyl hydroxy ester|C3H2O4|18981243|3d|9|8|O -1.6113 -0.7271 -1.0E-4|O 0.5918 -0.8144 6.0E-4|O -2.7317 0.1994 -0.0012,0-1|O -0.4312 1.2552 8.0E-4|C -0.4774 0.0316 9.0E-4,0-1,1-1,3-2|C 1.7898 -0.2338 3.0E-4,1-1|C 2.87 0.2891 -0.0013,5-3|H -2.9104 0.1393 -0.9554,2-1|H 3.8283 0.7535 -0.0028,6-1',
  'carbonic acid guanidino ester|C2H5N3O3|20273740|3d|13|12|O 0.4949 -0.4921 1.0E-4|O 2.6618 -0.9163 -2.0E-4|O 2.0073 1.2641 0|N -2.7788 0.8304 0|N -1.9882 -1.3143 1.0E-4|N -0.4631 0.5321 -1.0E-4,0-1|C -1.6672 0.0237 -1.0E-4,3-1,4-1,5-2|C 1.7332 0.0724 2.0E-4,0-1,1-1,2-2|H -2.6931 1.841 -5.0E-4,3-1|H -3.7155 0.442 -8.0E-4,3-1|H -1.2661 -2.0264 -4.0E-4,4-1|H -2.9527 -1.6275 -6.0E-4,4-1|H 3.5759 -0.5601 -5.0E-4,1-1',
  'carbonic acid hydrazino ester|CH4N2O3|20475205|3d|10|9|O 0.231 -0.5892 0.0908|O -1.9533 -0.8818 -0.04|O -1.1715 1.255 -0.0496|N 1.3042 0.392 0.131,0-1|N 2.5574 -0.2263 -0.1294,3-1|C -0.9679 0.0502 -0.0029,0-1,1-1,2-2|H 1.284 0.6515 1.1174,3-1|H 2.5703 -0.5519 -1.0947,4-1|H 3.2939 0.4744 -0.0579,4-1|H -2.8421 -0.4723 -0.1079,1-1',
  'carbonic acid hydrazino methyl ester|C2H6N2O3|17911949|3d|13|12|O 0.6674 -0.5664 0.1044|O -1.5262 -0.7534 0.0123|O -0.6101 1.3589 -0.0319|N 1.7972 0.3501 0.1191,0-1|N 3.0071 -0.3433 -0.1567,3-1|C -0.4971 0.141 0.0225,0-1,1-1,2-2|C -2.8383 -0.1869 -0.0698,1-1|H 1.8064 0.6208 1.1028,3-1|H -3.5627 -1.0056 -0.0692,6-1|H -2.9488 0.3792 -0.9996,6-1|H -3.0298 0.4521 0.7975,6-1|H 3.1191 -1.0996 0.5171,4-1|H 3.7933 0.2878 -0.0088,4-1',
  'carbonic acid hydroxy isopropyl ester|C4H8O4|10129940|3d|16|15|O -0.4291 -0.6966 0.1558|O 1.6976 -0.7483 -0.4464|O 0.9652 0.9857 0.8885|O 2.9537 -0.0292 -0.3089,1-1|C -1.5903 0.1256 0.2211,0-1|C -1.5347 1.1599 -0.8928,4-1|C -2.8301 -0.7499 0.1203,4-1|C 0.7677 -0.0472 0.2625,0-1,1-1,2-2|H -1.6133 0.631 1.1948,4-1|H -2.4665 1.7333 -0.9387,5-1|H -0.72 1.8774 -0.7579,5-1|H -1.377 0.6794 -1.865,5-1|H -3.746 -0.1551 0.1878,6-1|H -2.8368 -1.4951 0.9231,6-1|H -2.8402 -1.3054 -0.824,6-1|H 2.9047 0.4231 -1.1685,3-1',
  'carbonic acid hydroxy methyl ester|C2H4O4|19384807|3d|10|9|O -1.1156 0.6829 2.0E-4|O 1.0868 0.7805 1.0E-4|O 0.072 -1.2919 1.0E-4|O 2.2801 -0.0501 -3.0E-4,1-1|C -2.3439 -0.0522 -4.0E-4,0-1|C 0.0206 -0.0693 3.0E-4,0-1,1-1,2-2|H -3.1692 0.6648 1.0E-4,4-1|H -2.4156 -0.6706 0.8994,4-1|H -2.4154 -0.6694 -0.901,4-1|H 2.4541 0.0251 -0.9543,3-1',
  'carbonic acid hydroxy propyl ester|C4H8O4|22255867|3d|16|15|O -0.1245 -0.5257 0.0011|O 2.0705 -0.8151 -0.0020|O 1.2343 1.3356 0.0015|O 3.3296 -0.0882 -0.0023,1-1|C -2.5176 -0.5769 0.0047|C -1.2778 0.3042 0.0040,0-1,4-1|C -3.7942 0.2445 -0.0072,4-1|C 1.0798 0.1216 2.0E-4,0-1,1-1,2-2|H -2.4961 -1.2432 -0.866,4-1|H -2.5036 -1.2311 0.8847,4-1|H -1.2708 0.9411 -0.8884,5-1|H -1.2686 0.9395 0.8976,5-1|H -3.8537 0.89 0.875,6-1|H -3.8462 0.8762 -0.8996,6-1|H -4.6687 -0.4136 -0.0059,6-1|H 3.4979 -0.1789 0.9513,3-1',
  'carbonic acid hydroxy vinyl ester|C3H4O4|23213591|3d|11|10|O -0.6478 -0.6812 -0.2198|O 1.539 -0.7834 0.0509|O 0.5559 1.2976 -0.0699|O 2.729 0.0377 0.2053,1-1|C 0.4855 0.0751 -0.082,0-1,1-1,2-2|C -1.8085 0.0558 -0.3566,0-1|C -2.8532 -0.0016 0.4721,5-2|H -1.7877 0.6883 -1.2345,5-1|H -3.7337 0.6046 0.2922,6-1|H -2.8434 -0.6524 1.3392,6-1|H 2.7792 -0.04 1.1734,3-1',
  'carbonic acid isocyano ester|C2HNO3|20553536|3d|7|6|O 0.0626 0.8488 -1.0E-4|O -2.1948 0.4462 1.0E-4|O -0.7281 -1.289 0|N 1.358 0.2581 1.0E-4,0-1|C -0.9425 -0.0835 -1.0E-4,0-1,1-1,2-2|C 2.4448 -0.1806 1.0E-4,3-3|H -2.8858 -0.2501 3.0E-4,1-1',
  'carbonic acid isocyanomethyl ester|C3H3NO3|20807066|3d|10|9|O -0.4516 -0.9398 0.0698|O -2.3894 -0.078 0.6836|O -1.0402 1.1758 -0.6563|N 1.7713 -0.0528 0.0194|C 0.8002 -0.8731 -0.6356,0-1,3-1|C -1.2602 0.1485 -0.032,0-1,1-1,2-2|C 2.5698 0.6194 0.5511,3-3|H 1.1895 -1.8945 -0.6987,4-1|H 0.6387 -0.5196 -1.6605,4-1|H -3.0085 0.6817 0.6409,1-1',
  'carbonic acid isopropenyl ester|C4H6O3|17801004|3d|13|12|O 0.1015 0.0438 0.7764|O 2.3 -0.0158 0.6198|O 1.1143 -0.0367 -1.3195|C -1.1502 0.0608 0.1925,0-1|C -1.7837 -1.2713 -0.0502,3-1|C -1.7294 1.2249 -0.1214,3-2|C 1.1475 -0.0058 -0.0977,0-1,1-1,2-2|H -1.1712 -1.8683 -0.733,4-1|H -1.8819 -1.8186 0.8927,4-1|H -2.7821 -1.1771 -0.4896,4-1|H -1.2308 2.1682 0.0756,5-1|H -2.7116 1.2614 -0.5801,5-1|H 3.091 -0.0507 0.0406,1-1',
  'carbonic acid isopropoxy ester|C4H8O4|20094462|3d|16|15|O -0.4855 -0.5324 0.0747|O 0.5722 0.3488 0.5525,0-1|O 2.7467 0.7041 0.3973|O 1.864 -1.0325 -0.7828|C -1.6955 0.1914 0.2767,0-1|C -1.8723 1.1959 -0.8517,4-1|C -2.8578 -0.787 0.3519,4-1|C 1.7281 -0.0883 -0.0185,1-1,2-1,3-2|H -1.6431 0.7243 1.2349,4-1|H -1.8809 0.6922 -1.8247,5-1|H -2.8047 1.7578 -0.7402,5-1|H -1.0416 1.9091 -0.875,5-1|H -2.9366 -1.3721 -0.5709,6-1|H -3.8061 -0.2681 0.5209,6-1|H -2.7006 -1.5033 1.1654,6-1|H 3.6057 0.4291 0.0116,2-1',
  'carbonic acid isopropyl ester|C4H8O3|12953231|3d|15|14|O -0.0105 0.707 0.0959|O 2.0733 0.7448 -0.6525|O 1.4698 -0.9431 0.7534|C -1.1531 -0.1265 0.2647,0-1|C -2.4081 0.7325 0.2356,3-1|C -1.1658 -1.1858 -0.8268,3-1|C 1.1943 0.0712 0.1298,0-1,1-1,2-2|H -1.0979 -0.6094 1.2484,3-1|H -3.3088 0.1292 0.3835,4-1|H -2.3656 1.4961 1.0197,4-1|H -2.4945 1.2656 -0.7176,4-1|H -2.0916 -1.7697 -0.7921,5-1|H -0.3352 -1.8918 -0.7348,5-1|H -1.0844 -0.7267 -1.8185,5-1|H 2.9577 0.3204 -0.6587,1-1',
  'carbonic acid methoxy ester|C2H4O4|19018247|3d|10|9|O -1.2796 -0.4186 -0.1702|O -0.2428 0.6057 -0.1232,0-1|O 1.9435 0.8672 0.0515|O 1.12 -1.2562 0.0668|C -2.4856 0.2501 0.1714,0-1|C 0.9445 -0.0482 0.0037,1-1,2-1,3-2|H -3.3033 -0.4748 0.1514,4-1|H -2.6943 1.0417 -0.5541,4-1|H -2.4088 0.6717 1.1778,4-1|H 2.8239 0.4443 0.1429,2-1',
  'carbonic acid methoxy methyl ester|C3H6O4|21697285|3d|13|12|O 1.5168 -0.7492 0.0181|O -1.7713 0.3797 0.1519|O -0.6785 -0.5859 0.1408,1-1|O 0.5665 1.3494 -0.0415|C 2.8194 -0.1659 -0.0935,0-1|C -2.9301 -0.3591 -0.2079,1-1|C 0.4772 0.1311 0.032,0-1,2-1,3-2|H 3.5551 -0.9746 -0.093,4-1|H 3.0158 0.4883 0.7613,4-1|H 2.9069 0.388 -1.0331,4-1|H -3.7871 0.3191 -0.2152,5-1|H -3.111 -1.1528 0.5228,5-1|H -2.807 -0.7873 -1.2069,5-1',
  'carbonic acid methoxymethyl ester|C3H6O4|21291016|3d|13|12|O 1.7727 0.5236 -0.1897|O -0.2228 -0.5286 0.6266|O -2.2232 -0.88 -0.2396|O -1.3292 1.2064 -0.4286|C 0.8995 0.3213 0.9201,0-1,1-1|C 2.3566 -0.6907 -0.642,0-1|C -1.2536 0.0479 -0.0469,1-1,2-1,3-2|H 1.4575 -0.1324 1.747,4-1|H 0.5507 1.2994 1.2706,4-1|H 3.05 -0.4554 -1.454,5-1|H 1.5906 -1.3691 -1.0289,5-1|H 2.9166 -1.1731 0.1649,5-1|H -2.9927 -0.5108 -0.7231,2-1',
  'carbonic acid methyl (N\'-methylamidino) ester|C4H8N2O3|23037446|3d|17|16|O -0.0849 -0.8511 8.0E-4|O -2.2679 -0.5905 -1.0E-4|O -0.9626 1.3 0.0012|N 1.5723 0.785 2.0E-4|N 2.0383 -1.5698 -5.0E-4|C 1.231 -0.4603 3.0E-4,0-1,3-2,4-1|C -1.0806 0.0826 0.0011,0-1,1-1,2-2|C 2.9992 1.079 -0.0012,3-1|C -3.4448 0.225 -0.0017,1-1|H 3.4892 0.6854 -0.898,7-1|H 3.491 0.6856 0.8946,7-1|H 3.1386 2.1646 -0.0015,7-1|H -4.3159 -0.4356 -0.0028,8-1|H -3.4738 0.846 -0.9021,8-1|H -3.4761 0.8461 0.8985,8-1|H 3.0498 -1.503 -0.0012,4-1|H 1.6396 -2.5025 -7.0E-4,4-1',
  'carbonic acid methyl ester|C2H4O3|78579|3d|9|8|O -0.6501 0.6908 1.0E-4|O 1.558 0.7205 -1.0E-4|O 0.5166 -1.3056 0|C -1.8916 -0.0214 -1.0E-4,0-1|C 0.467 -0.0843 1.0E-4,0-1,1-1,2-2|H -1.9744 -0.6379 -0.9003,3-1|H -2.7036 0.7107 -1.0E-4,3-1|H -1.9747 -0.6381 0.8999,3-1|H 2.393 0.2055 -3.0E-4,1-1',
  'carbonic acid methyl methylol ester|C3H6O4|22892554|3d|13|12|O 0.6809 0.4749 0.0056|O -1.5035 0.7718 0.0011|O 3.029 0.4084 -0.0080|O -0.6839 -1.3827 -0.0023|C 1.8393 -0.3684 0.0061,0-1,2-1|C -0.5191 -0.1701 0.0012,0-1,1-1,3-2|C -2.8427 0.2661 -0.0035,1-1|H 1.8468 -0.9704 0.9203,4-1|H 1.8345 -1.0269 -0.8695,4-1|H -3.5278 1.1181 -0.0031,6-1|H -3.0248 -0.3315 0.8947,6-1|H -3.0203 -0.327 -0.9057,6-1|H 3.2211 0.6202 -0.9373,2-1',
  'carbonic acid methyl vinyl ester|C4H6O3|14122296|3d|13|12|O 1.5464 0.7097 -0.0331|O -0.6429 0.667 0.2317|O 0.506 -1.3422 0.0485|C 2.811 0.0614 -0.2069,0-1|C 0.4687 -0.1187 0.0822,0-1,1-1,2-2|C -1.8241 -0.0393 0.3534,1-1|C -2.8651 0.0621 -0.4759,5-2|H 3.5809 0.8336 -0.285,3-1|H 2.8104 -0.5286 -1.1284,3-1|H 3.0342 -0.571 0.6577,3-1|H -1.8231 -0.6876 1.22,5-1|H -3.7626 -0.5223 -0.3081,6-1|H -2.8351 0.7276 -1.3313,6-1',
  'carbonic acid methylcarbamoyl ester|C3H5NO4|23180189|3d|13|12|O -0.408 -0.6704 -0.0017|O 0.7373 1.3372 -4.0E-4|O -2.5881 -0.9983 0.0010|O -1.8531 1.1515 0.0012|N 1.8335 -0.6994 7.0E-4|C 3.1821 -0.1834 0.0013,4-1|C 0.7154 0.1106 -0.0017,0-1,1-2,4-1|C -1.619 -0.0478 -2.0E-4,0-1,2-1,3-2|H 1.7008 -1.7058 -0.0221,4-1|H 3.5621 -0.2186 -1.0227,5-1|H 3.7953 -0.8234 0.64,5-1|H 3.2082 0.8454 0.3685,5-1|H -3.4866 -0.6046 0.0026,2-1',
  'carbonic acid methylol ester|C2H4O4|19357252|3d|10|9|O 0.1387 -0.7957 0.1768|O 2.1463 0.2128 -0.5875|O -2.0028 -0.5773 -0.3153|O -0.819 1.3091 0.1628|C 1.413 -0.245 0.5382,0-1,1-1|C -0.8762 0.0961 0.0251,0-1,2-1,3-2|H 1.3141 0.5577 1.2784,4-1|H 1.9888 -1.0502 1.004,4-1|H 1.8649 1.1274 -0.7587,1-1|H -2.7671 0.0254 -0.4372,2-1',
  'carbonic acid nitroso ester|CHNO4|19379459|3d|7|6|O -0.2537 -0.585 -2.0E-4|O 1.9319 -0.8857 2.0E-4|O 1.1681 1.2558 0|O -2.497 -0.2155 0|N -1.2998 0.3783 1.0E-4,0-1,3-2|C 0.9505 0.0521 -2.0E-4,0-1,1-1,2-2|H 2.8252 -0.4803 3.0E-4,1-1',
  'carbonic acid prop-1-ynyl ester|C4H4O3|22631230|3d|11|10|O 0.5333 0.8471 4.0E-4|O 2.6963 0.3851 -0.0010|O 1.2341 -1.3604 3.0E-4|C -3.2891 -0.3005 -7.0E-4|C 1.4529 -0.1572 3.0E-4,0-1,1-1,2-2|C -1.8886 0.1202 2.0E-4,3-1|C -0.7388 0.4657 6.0E-4,0-1,5-3|H -3.7019 -0.2813 1.0124,3-1|H -3.8943 0.3624 -0.6264,3-1|H -3.3892 -1.3186 -0.3888,3-1|H 3.3957 -0.3029 -0.0015,1-1',
  'carbonic acid propargyl ester|C4H4O3|17801957|3d|11|10|O 0.2314 0.41 2.0E-4|O 2.3272 1.106 -1.0E-4|O 1.947 -1.1402 -1.0E-4|C -0.7368 -0.6442 -1.0E-4,0-1|C 1.5305 0.0089 1.0E-4,0-1,1-1,2-2|C -2.0929 -0.0948 0,3-1|C -3.2063 0.3541 -1.0E-4,5-3|H -0.5902 -1.2656 -0.891,3-1|H -0.5902 -1.2658 0.8908,3-1|H 3.2788 0.8676 -4.0E-4,1-1|H -4.194 0.7524 -2.0E-4,6-1',
  'carbonic acid propoxy ester|C4H8O4|20161039|3d|16|15|O -0.2105 -0.3018 0.2608|O 0.8815 0.6599 0.1672,0-1|O 3.0661 0.7941 -0.1295|O 2.117 -1.2763 -0.123|C -2.5894 -0.4916 0.0749|C -1.3916 0.4426 -0.0031,0-1,4-1|C -3.8915 0.2343 -0.2121,4-1|C 2.0184 -0.0612 -0.0352,1-1,2-1,3-2|H -2.4593 -1.3168 -0.6356,4-1|H -2.6314 -0.9537 1.0685,4-1|H -1.319 0.8883 -1.0017,5-1|H -1.4839 1.2452 0.7373,5-1|H -4.0594 1.0391 0.5106,6-1|H -3.8848 0.6697 -1.2164,6-1|H -4.7349 -0.4603 -0.1489,6-1|H 3.913 0.3213 -0.2765,2-1',
  'carbonic acid propyl ester|C4H8O3|37714|3d|15|14|O 0.3394 -0.5481 7.0E-4|O 2.5365 -0.8481 -0.0034|O 1.745 1.288 8.0E-4|C -2.0542 -0.5586 0.0050|C -0.7996 0.3012 0.0040,0-1,3-1|C -3.3167 0.2843 -0.0065,3-1|C 1.5496 0.0814 -6.0E-4,0-1,1-1,2-2|H -2.0443 -1.2252 -0.8657,3-1|H -2.051 -1.2129 0.885,3-1|H -0.782 0.9381 -0.8883,4-1|H -0.7793 0.9364 0.8975,4-1|H -3.3582 0.9169 -0.8989,5-1|H -4.2023 -0.3589 -0.0050,5-1|H -3.365 0.9306 0.8757,5-1|H 3.4271 -0.4368 -0.0043,1-1',
  'carbonic acid vinyl ester|C3H4O3|9833927|3d|10|9|O 0.2191 -0.5902 -0.1256|O -1.9641 -0.8552 0.0789|O -1.1671 1.2735 0.0498|C 1.3307 0.2174 -0.2156,0-1|C -0.971 0.0674 0.0042,0-1,1-1,2-2|C 2.5524 -0.1128 0.2083,3-2|H 1.1478 1.1613 -0.7118,3-1|H 3.3841 0.5711 0.0825,5-1|H 2.7386 -1.0681 0.6862,5-1|H -2.8461 -0.4362 0.1733,1-1',
  'carbonic acid vinyloxy ester|C3H4O4|22035184|3d|11|10|O -0.7819 0.3081 -0.226|O 0.3121 -0.651 -0.1348,0-1|O 2.5049 -0.7818 0.1017|O 1.5606 1.2901 0.0584|C -1.9119 -0.3799 0.0797,0-1|C 1.4565 0.0732 0.0112,1-1,2-1,3-2|C -3.1403 0.1413 0.1097,4-2|H -1.7538 -1.4255 0.309,4-1|H -3.9955 -0.4748 0.3638,6-1|H -3.3093 1.1877 -0.1183,6-1|H 3.3566 -0.3071 0.209,2-1',
  'carbonic acid|CH2O3|767|3d|6|5|O -0.6954 -1.1061 0|O -0.6949 1.1064 0|O 1.3055 -3.0E-4 1.0E-4|C 0.0847 0 -1.0E-4,0-1,1-1,2-2|H -0.1635 -1.9304 1.0E-4,0-1|H -0.1627 1.9305 1.0E-4,1-1',
  'carbonisocyanatidic acid|C2HNO3|18467801|3d|7|6|O -2.0423 -0.612 -2.0E-4|O -0.8746 1.3273 0|O 2.3389 0.209 -1.0E-4|N 0.1952 -0.7542 2.0E-4|C -0.8817 0.1004 1.0E-4,0-1,1-2,3-1|C 1.2646 -0.2704 0,2-2,3-2|H -2.8293 -0.0264 -3.0E-4,0-1',
  'carbonisocyanatidoylcarbamic acid|C3H2N2O4|20235817|3d|11|10|O 3.1017 0.9685 6.0E-4|O -0.4403 -1.2782 5.0E-4|O 2.3948 -1.1795 -4.0E-4|O -3.6204 -0.1823 1.0E-4|N 0.861 0.5948 0|N -1.4848 0.7986 -5.0E-4|C -0.3902 -0.0444 4.0E-4,1-2,4-1,5-1|C 2.1285 0.0164 -5.0E-4,0-1,2-2,4-1|C -2.5503 0.3061 -1.0E-4,3-2,5-2|H 0.8371 1.6111 0,4-1|H 3.9991 0.5723 8.0E-4,0-1',
  'carbonisocyanidic acid|C2HNO2|18791987|3d|6|5|O 1.2495 -1.1303 0|O 1.1036 1.1478 0|N -0.8792 -0.0086 0|C 0.5755 0.0456 1.0E-4,0-1,1-2,2-1|C -2.0493 -0.0545 0,2-3|H 2.2212 -0.9958 -1.0E-4,0-1',
  'carbonochloridic acid|CHClO2|164602|3d|5|4|Cl 1.6179 0.0629 0|O -0.6653 -1.1869 0|O -0.8331 1.0608 -1.0E-4|C -0.1194 0.0632 1.0E-4,0-1,1-1,2-2|H -1.6458 -1.1557 -1.0E-4,1-1',
  'carbonocyanidic acid|C2HNO2|9812747|3d|6|5|O -1.1209 -1.1831 1.0E-4|O -1.1955 1.1037 1.0E-4|N 2.0243 0.0016 0|C -0.5723 0.0537 -3.0E-4,0-1,1-2|C 0.8643 0.0241 0,2-3,3-1|H -2.1014 -1.1504 3.0E-4,0-1',
  'carbonocyanidoylcarbamic acid|C3H2N2O3|21426558|3d|10|9|O 2.5043 1.2541 0|O 2.1135 -0.9776 -0.0011|O -0.724 -1.608 2.0E-4|N 0.3251 0.491 0.0010|N -3.0884 0.7873 -0.0011|C 1.6817 0.1711 -1.0E-4,0-1,1-2,3-1|C -0.7606 -0.3843 0.0011,2-2,3-1|C -2.0516 0.2665 1.0E-4,4-3,6-1|H 0.1074 1.4847 0.0014,3-1|H 2.0179 2.1056 9.0E-4,0-1',
  'carbonoperoxoic acid|CH2O4|181880|3d|7|6|O -0.6025 -0.7889 3.0E-4|O 1.599 -0.6166 -3.0E-4|O -1.8153 0.0128 -3.0E-4,0-1|O 0.3796 1.3067 0|C 0.4392 0.086 4.0E-4,0-1,1-1,3-2|H 2.3838 -0.028 -8.0E-4,1-1|H -1.9889 -0.0689 -0.9538,2-1',
  'carbonyl dicyanide|C3N2O|517957|3d|6|5|O 0 1.6971 -2.0E-4|N 2.2479 -0.8344 -2.0E-4|N -2.2479 -0.8344 -2.0E-4|C -1.0E-4 0.4744 2.0E-4,0-2|C 1.2447 -0.2513 1.0E-4,1-3,3-1|C -1.2446 -0.2514 2.0E-4,2-3,3-1',
  'carbonyl diisocyanate|C3N2O3|10877077|3d|8|7|O 1.0E-4 -1.2107 0|O -3.2206 -0.3758 0|O 3.2206 -0.3759 0|N -1.1704 0.7729 0|N 1.1704 0.7729 0|C 0 0.0228 0,0-2,3-1,4-1|C -2.1931 0.1968 0,1-2,3-2|C 2.1931 0.1969 0,2-2,4-2',
  'carbon|C|5462310|2d|1|0|C 2.0 0',
  'carboxy(cyano)carbamic acid|C3H2N2O4|21491508|3d|11|10|O -2.2452 0.6894 0|O 2.3053 -0.3069 -5.0E-4|O -1.66 -1.4776 -2.0E-4|O 0.881 -2.0506 3.0E-4|N 0.0372 0.1564 1.0E-4|N 0.5968 2.6288 0|C -1.301 -0.3019 -1.0E-4,0-1,2-2,4-1|C 1.0437 -0.834 3.0E-4,1-1,3-2,4-1|C 0.3421 1.4965 2.0E-4,4-1,5-3|H -3.1551 0.3228 -1.0E-4,0-1|H 2.9914 -1.0082 -7.0E-4,1-1',
  'carboxy(diazenyl)carbamic acid|C2H3N3O4|21461025|3d|12|11|O 2.1437 -1.1171 0.0019|O -0.4538 2.064 -0.0026|O 1.954 1.1266 -0.0011|O -2.1966 0.6536 0.0025|N 0.0099 -0.2065 0.0016|N -0.3326 -1.5478 -0.0024,4-1|N -1.5472 -1.8074 -0.0015,5-2|C 1.4012 0.0308 3.0E-4,0-1,2-2,4-1|C -0.9785 0.8038 0.0014,1-1,3-2,4-1|H 3.1061 -0.9266 0.0014,0-1|H 0.5192 2.1428 -0.0043,1-1|H -1.7156 -2.8195 -0.0047,6-1',
  'carboxy(dimethylamino)carbamic acid|C4H8N2O4|18931043|3d|18|17|O -2.3989 -0.1665 0.0080|O -0.865 -2.1472 -0.0447|O -1.5144 1.9025 0.0599|O 1.3575 -1.8368 -0.0346|N 1.0034 0.9675 0.0363|N -0.0747 0.0433 0.0129,4-1|C 1.8837 0.8159 1.1867,4-1|C 1.7127 1.077 -1.2311,4-1|C -1.3379 0.6862 0.029,0-1,2-2,5-1|C 0.2336 -1.3418 -0.0223,1-1,3-2,5-1|H 1.3048 0.73 2.1133,6-1|H 2.5128 1.7068 1.2938,6-1|H 2.5499 -0.049 1.1131,6-1|H 1.0116 1.2652 -2.0519,7-1|H 2.2851 0.1749 -1.4707,7-1|H 2.4069 1.9243 -1.2085,7-1|H -3.2537 0.3146 0.0203,0-1|H -0.6201 -3.0969 -0.0693,1-1',
  'carboxy(ethyl)carbamic acid|C4H7NO4|21400149|3d|16|15|O 2.3136 -0.0212 0.2197|O -1.4112 1.6473 -0.2535|O 1.164 1.8577 -0.242|O -2.3418 -0.3536 0.1889|N -0.0015 -0.1449 0.1949|C 0.1787 -1.5586 0.5248,4-1|C 0.2777 -2.4113 -0.7232,5-1|C 1.1459 0.6622 0.0346,0-1,2-2,4-1|C -1.3254 0.3226 0.0558,1-1,3-2,4-1|H 1.0654 -1.7026 1.1506,5-1|H -0.6774 -1.8991 1.1191,5-1|H -0.6228 -2.3175 -1.3392,6-1|H 1.1333 -2.1161 -1.3393,6-1|H 0.3984 -3.4657 -0.456,6-1|H 3.0963 0.5585 0.103,0-1|H -0.5721 2.1374 -0.3479,1-1',
  'carboxy(ethynyl)carbamic acid|C4H3NO4|20200068|3d|12|11|O -2.3117 -0.2174 5.0E-4|O 2.3409 -0.253 7.0E-4|O -1.3637 1.8228 -1.0E-4|O 1.3763 1.7823 -2.0E-4|N 0.0010 -0.1169 -2.0E-4|C -1.2186 0.6047 -1.0E-4,0-1,2-2,4-1|C 1.247 0.5592 -2.0E-4,1-1,3-2,4-1|C -0.0245 -1.4909 -1.0E-4,4-1|C -0.0467 -2.6908 -3.0E-4,7-3|H -3.1493 0.2931 8.0E-4,0-1|H 2.1999 -1.22 9.0E-4,1-1|H -0.0661 -3.7555 -5.0E-4,8-1',
  'carboxy(methyl)carbamic acid|C3H5NO4|10441692|3d|13|12|O -1.2612 -1.4836 -1.0E-4|O 2.3203 0.5045 7.0E-4|O -2.3612 0.4799 4.0E-4|O 1.2909 -1.497 -5.0E-4|N -0.0033 0.464 3.0E-4|C 0.1038 1.9229 -9.0E-4,4-1|C -1.2896 -0.1183 1.0E-4,0-1,2-2,4-1|C 1.2003 -0.2723 0,1-1,3-2,4-1|H 0.6555 2.2413 0.8893,5-1|H -0.8792 2.4005 -0.0015,5-1|H 0.6558 2.2399 -0.8915,5-1|H -2.1647 -1.8657 -2.0E-4,0-1|H 3.1386 -0.0364 7.0E-4,1-1',
  'carboxy(oxido)ammonium|CH3NO3|18931499|3d|8|7|O -1.0982 -1.1493 0.0968|O 1.7323 -0.0814 0.4302|O -1.0082 1.1308 0.1597|N 0.868 0.05 -0.6,1-1|C -0.4939 0.0498 -0.0868,0-1,2-2,3-1|H 1.0181 0.9253 -1.1373,3-1|H 0.9617 -0.7085 -1.3022,3-1|H -0.5173 -1.8997 -0.1512,0-1',
  'carboxycarbamic acid|C2H3NO4|13267551|3d|10|9|O -2.2385 0.9039 2.0E-4|O 2.2384 0.9041 -6.0E-4|O -1.4309 -1.2141 -4.0E-4|O 1.431 -1.2141 3.0E-4|N 0 0.6322 2.0E-4|C -1.2285 -0.0060 -1.0E-4,0-1,2-2,4-1|C 1.2285 -0.0060 4.0E-4,1-1,3-2,4-1|H 0 1.6482 2.0E-4,4-1|H -3.1193 0.472 0,0-1|H 3.1192 0.4721 -9.0E-4,1-1',
  'carboxyiminocarbamic acid|C2H2N2O4|415805|3d|10|9|O 2.616 -0.9409 8.0E-4|O -2.6157 0.9412 9.0E-4|O 2.0364 1.2476 -4.0E-4|O -2.0366 -1.2476 -4.0E-4|N 0.4304 -0.4515 -1.0E-4|N -0.4304 0.4512 -3.0E-4,4-2|C 1.7025 0.0676 -2.0E-4,0-1,2-2,4-1|C -1.7026 -0.0676 -4.0E-4,1-1,3-2,5-1|H 3.5358 -0.6 0.0010,0-1|H -3.5356 0.6005 0.0013,1-1',
  'carboxyiminomethylenecarbamic acid|C3H2N2O4|22255985|3d|11|10|O 3.0497 0.0946 -0.3933|O -3.0502 0.0944 0.3919|O 1.374 1.2507 0.5968|O -1.3739 1.2509 -0.5962|N 1.1706 -1.0265 0.0958|N -1.1705 -1.0265 -0.0955|C 1.8037 0.1929 0.1476,0-1,2-2,4-1|C -1.8036 0.1931 -0.1472,1-1,3-2,5-1|C 1.0E-4 -1.0236 1.0E-4,4-2,5-2|H 3.5257 0.9522 -0.3701,0-1|H -3.5263 0.9517 0.3682,1-1',
  'carboxymethyl(oxido)ammonium|C2H5NO3|18413204|3d|11|10|O 2.6058 0.1892 0.0299|O -2.0289 0.8678 -0.0114|O -1.2215 -1.2608 0.018|N 1.379 -0.3744 -0.0546,0-1|C 0.2981 0.632 0.011,3-1|C -1.0325 -0.0537 0.0070,1-1,2-2,4-1|H 0.4211 1.2629 -0.8724,4-1|H 0.4469 1.1798 0.9448,4-1|H 1.2538 -0.9185 -0.9302,3-1|H 1.218 -1.0593 0.7089,3-1|H -2.9155 0.4479 -0.0146,1-1',
  'chloric acid chloro ester|Cl2O3|22642048|2d|5|4|Cl 2.866 0.25|Cl 4.5981 0.25|O 3.732 0.75,0-1,1-1|O 2.0 0.75,0-2|O 2.866 -0.75,0-2',
  'chloric acid ethyl ester|C2H5ClO3|21806692|2d|11|10|Cl 2.866 0.25|O 3.732 0.75,0-1|O 2.0 0.75,0-2|O 2.866 -0.75,0-2|C 4.5981 0.25,1-1|C 5.4641 0.75,4-1|H 4.1996 -0.2249,4-1|H 4.9966 -0.2249,4-1|H 5.7741 0.2131,5-1|H 6.001 1.06,5-1|H 5.1541 1.2869,5-1',
  'chloric acid methyl ester|CH3ClO3|18695386|2d|8|7|Cl 2.866 0.25|O 3.732 0.75,0-1|O 2.0 0.75,0-2|O 2.866 -0.75,0-2|C 4.5981 0.25,1-1|H 4.2881 -0.2869,4-1|H 5.135 -0.06,4-1|H 4.9081 0.7869,4-1',
  'chloric acid vinyl ester|C2H3ClO3|21280140|2d|9|8|Cl 2.866 0.25|O 3.732 0.75,0-1|O 2.0 0.75,0-2|O 2.866 -0.75,0-2|C 4.5981 0.25,1-1|C 5.4641 0.75,4-2|H 4.5981 -0.37,4-1|H 6.001 0.44,5-1|H 5.4641 1.37,5-1',
  'chloric acid|ClHO3|19654|2d|5|4|Cl 2.866 0.25|O 3.732 0.75,0-1|O 2.0 0.75,0-2|O 2.866 -0.75,0-2|H 4.269 0.44,1-1',
  'chloro(chloroiminomethylene)amine|CCl2N2|21948947|3d|5|4|Cl -1.8395 -0.9624 0|Cl 1.8395 -0.9623 0|N -1.173 0.6449 0,0-1|N 1.173 0.6449 0,1-1|C 0 0.6349 0,2-2,3-2',
  'chloro(chloromethoxy)methane|C2H4Cl2O|10967|3d|9|8|Cl 2.5916 0.4788 -0.0063|Cl -2.5915 0.4788 0.0064|O 1.0E-4 0.2136 -2.0E-4|C 1.1738 -0.5856 0.014,0-1,2-1|C -1.1739 -0.5856 -0.014,1-1,2-1|H 1.2159 -1.2255 -0.8725,3-1|H 1.2149 -1.1926 0.9234,3-1|H -1.2159 -1.2253 0.8727,4-1|H -1.2151 -1.1927 -0.9232,4-1',
  'chloro(diazo)methane|CHClN2|22156279|3d|5|4|Cl 1.8765 -0.4294 0|N -0.6805 0.1215 0|N -1.7326 -0.3188 0,1-2|C 0.5366 0.6267 0,0-1,1-2|H 0.6884 1.716 -0.0010,3-1',
  'chloro(difluoro)methane|CHClF2|6372|3d|5|4|Cl -1.5859 -1.0E-4 0.1002|F 0.7377 1.0895 0.1354|F 0.7378 -1.0895 0.1354|C 0.1104 0 -0.371,0-1,1-1,2-1|H 0.2036 0 -1.4602,3-1',
  'chloro(dihydroxy)amine|ClH2NO2|24843055|3d|6|5|Cl 1.6093 0.0067 -0.1102|O -0.7576 -1.1718 -0.1359|O -0.7714 1.1647 -0.1363|N -0.0803 4.0E-4 0.3825,0-1,1-1,2-1|H -1.0313 -1.5806 0.7022,1-1|H -1.3286 0.7363 -0.8076,2-1',
  'chloro(dimethoxy)methane|C3H7ClO2|11217240|3d|13|12|Cl 0.8741 1.7723 0.0392|O 0.6559 -0.8236 0.3148|O -1.3431 0.4282 0.1916|C -0.0173 0.2657 -0.3137,0-1,1-1,2-1|C 2.003 -0.9575 -0.118,1-1|C -2.1726 -0.6851 -0.1139,2-1|H -0.0458 0.1316 -1.4015,3-1|H 2.6559 -0.2365 0.3817,4-1|H 2.0865 -0.8694 -1.2061,4-1|H 2.346 -1.9565 0.1676,4-1|H -3.1799 -0.4725 0.2543,5-1|H -1.8076 -1.5892 0.3822,5-1|H -2.2234 -0.8418 -1.1958,5-1',
  'chloro(dimethyl)amine|C2H6ClN|123122|3d|10|9|Cl 1.624 4.0E-4 0.0997|N -0.0868 0 -0.3497,0-1|C -0.7691 1.2002 0.125,1-1|C -0.7682 -1.2006 0.125,1-1|H -0.7643 1.2711 1.2187,2-1|H -1.809 1.2176 -0.2194,2-1|H -0.2886 2.0984 -0.2784,2-1|H -1.8081 -1.2188 -0.2195,3-1|H -0.7634 -1.2715 1.2187,3-1|H -0.287 -2.0986 -0.2785,3-1',
  'chloro(dimethylamino)methanol|C3H8ClNO|21345410|3d|14|13|Cl -1.9542 -0.7984 -0.461|O -0.8425 1.2391 0.7523|N 0.6634 -0.3789 -0.2708|C -0.6041 0.3601 -0.34,0-1,1-1,2-1|C 1.768 0.4525 -0.7544,2-1|C 0.9693 -0.8744 1.0739,2-1|H -0.6569 0.949 -1.2617,3-1|H 1.5959 0.7586 -1.7924,4-1|H 2.707 -0.1125 -0.7501,4-1|H 1.9045 1.3536 -0.1455,4-1|H 0.164 -1.5125 1.4529,5-1|H 1.1348 -0.0638 1.7928,5-1|H 1.8714 -1.4965 1.0518,5-1|H -1.779 1.4952 0.7042,1-1',
  'chloro(ethyl)amine|C2H6ClN|12815210|3d|10|9|Cl 2.0804 0.1482 0.0154|N 0.4559 -0.5341 -0.0157,0-1|C -0.5729 0.4983 -0.0174,1-1|C -1.9635 -0.1124 0.0178,2-1|H -0.4542 1.1469 0.8584,2-1|H -0.4788 1.1247 -0.9121,2-1|H -2.1409 -0.7441 -0.8591,3-1|H -2.1038 -0.7243 0.9151,3-1|H -2.7229 0.6761 0.0246,3-1|H 0.3368 -1.1388 -0.8276,1-1',
  'chloro(fluoro)methane|CH2ClF|11643|3d|5|4|Cl 1.3779 0.2223 0|F -1.1823 0.3545 0|C -0.1956 -0.5767 0,0-1,1-1|H -0.2919 -1.1933 -0.8967,2-1|H -0.292 -1.1933 0.8966,2-1',
  'chloro(hydroperoxy)methane|CH3ClO2|15140991|3d|7|6|Cl 2.0236 -0.1363 0.0064|O -0.5531 -0.5231 -0.0071|O -1.8568 0.1196 0.0077,1-1|C 0.3863 0.5398 -0.0070,0-1,1-1|H 0.2606 1.1574 0.8871,3-1|H 0.2708 1.1484 -0.9086,3-1|H -2.0253 0.0251 -0.9455,2-1',
  'chloro(isocyanato)methane|C2H2ClNO|12591919|3d|7|6|Cl -2.5665 -0.116 -0.0145|O 2.2875 0.1952 -0.0118|N 0.0449 -0.5074 0.0131|C -0.9303 0.5824 0.0126,0-1,2-1|C 1.1644 -0.1543 7.0E-4,1-2,2-2|H -0.8314 1.2185 -0.8741,3-1|H -0.8513 1.1978 0.9156,3-1',
  'chloro(isocyano)methane|C2H2ClN|21024994|3d|6|5|Cl -1.8318 0.5298 0|N 0.6848 -0.1356 0|C -0.6041 -0.7446 0,0-1,1-1|C 1.7511 0.3504 0,1-3|H -0.7324 -1.3604 -0.894,2-1|H -0.7323 -1.3604 0.8941,2-1',
  'chloro(isopropyl)amine|C3H8ClN|33436|3d|13|12|Cl 2.1828 -0.0348 -0.1293|N 0.6194 -0.7144 0.3105,0-1|C -0.4862 0.0019 -0.324,1-1|C -0.5166 1.453 0.1477,2-1|C -1.7994 -0.7057 -0.0048,2-1|H -0.3561 -0.017 -1.4133,2-1|H -1.4031 1.9618 -0.2481,3-1|H -0.5619 1.5211 1.2408,3-1|H 0.3514 2.025 -0.1947,3-1|H -1.7801 -1.7445 -0.3529,4-1|H -2.6388 -0.2057 -0.5002,4-1|H -2.0019 -0.7134 1.0722,4-1|H 0.5006 -0.7078 1.3231,1-1',
  'chloro(isopropylidene)amine|C3H6ClN|93174|3d|11|10|Cl 2.0909 0.0473 0|N 0.5513 0.8423 -1.0E-4,0-1|C -0.4439 0.0082 1.0E-4,1-2|C -1.8331 0.6046 0,2-1|C -0.3653 -1.5024 0,2-1|H -2.3696 0.2695 -0.8919,3-1|H -2.3699 0.2691 0.8915,3-1|H -1.7886 1.6972 2.0E-4,3-1|H 0.1534 -1.8512 -0.897,4-1|H -1.3712 -1.9321 1.0E-4,4-1|H 0.1537 -1.8514 0.8967,4-1',
  'chloro(methoxy)amine|CH4ClNO|20800917|3d|8|7|Cl 2.0241 -0.1546 0.0979|O -0.593 -0.5028 -0.1145|N 0.4193 0.5425 -0.1037,0-1,1-1|C -1.8505 0.1149 0.1203,1-1|H -2.6186 -0.6634 0.1281,3-1|H -2.087 0.8265 -0.6776,3-1|H -1.8579 0.6185 1.0926,3-1|H 0.3307 0.8944 -1.0569,2-1',
  'chloro(methoxy)methane|C2H5ClO|7864|3d|9|8|Cl 2.0266 0.1771 0.0072|O -0.5634 0.462 -0.0096|C 0.4167 -0.566 -0.0067,0-1,1-1|C -1.8798 -0.073 0.0091,1-1|H 0.3217 -1.1879 0.8885,2-1|H 0.3316 -1.181 -0.9077,2-1|H -2.5899 0.7583 0.0023,3-1|H -2.0407 -0.6628 0.9168,3-1|H -2.055 -0.6901 -0.8774,3-1',
  'chloro(methyl)amine|CH4ClN|80260|3d|7|6|Cl -1.4104 0.2448 0|N 0.1462 -0.5857 0,0-1|C 1.2642 0.3409 0,1-1|H 2.2051 -0.2175 0.0187,2-1|H 1.244 0.9838 0.8859,2-1|H 1.2615 0.9701 -0.8959,2-1|H 0.2172 -1.1994 -0.8108,1-1',
  'chloro(methyl)carbamic acid|C2H4ClNO2|21500347|3d|10|9|Cl 1.6804 -1.1992 4.0E-4|O -1.1514 -1.3198 -5.0E-4|O -1.6002 0.8916 4.0E-4|N 0.6092 0.1639 -2.0E-4,0-1|C 1.23 1.4746 -3.0E-4,3-1|C -0.768 -0.0111 1.0E-4,1-1,2-2,3-1|H 1.8511 1.573 0.8945,4-1|H 0.4764 2.2664 -0.0011,4-1|H 1.8523 1.5723 -0.8945,4-1|H -2.1279 -1.4128 -5.0E-4,1-1',
  'chloro(nitro)methane|CH2ClNO2|74529|3d|7|6|Cl 1.9489 -0.0041 -0.4871|O -1.0448 -1.1128 -0.1783|O -1.0791 1.0896 -0.2042|N -0.5654 -7.0E-4 0.0775,1-1,2-2|C 0.7404 0.028 0.7921,0-1,3-1|H 0.8171 -0.8571 1.428,4-1|H 0.8084 0.9501 1.374,4-1',
  'chloro(nitroso)methane|CH2ClNO|20495326|3d|6|5|Cl -1.8915 -0.3566 0.0928|O 1.6355 -0.184 0.3278|N 0.7007 -0.1164 -0.4781,1-2|C -0.4446 0.6569 0.0575,0-1,2-1|H -0.2302 1.0153 1.068,3-1|H -0.6151 1.5032 -0.612,3-1',
  'chloro(propyl)amine|C3H8ClN|12815211|3d|13|12|Cl 2.6667 0.3575 -0.0179|N 1.1582 -0.5529 0.0082,0-1|C -1.2911 -0.5073 -0.0102|C -0.0090 0.3205 0.03,1-1,2-1|C -2.5248 0.3822 -0.01,2-1|H -1.3049 -1.1366 -0.9085,2-1|H -1.3345 -1.1784 0.8562,2-1|H 0.0018 0.9406 0.9345,3-1|H 0.0133 0.9922 -0.8367,3-1|H -2.5609 1.0026 0.8911,4-1|H -2.5328 1.0426 -0.883,4-1|H -3.4324 -0.2289 -0.0383,4-1|H 1.1329 -1.1801 0.8114,1-1',
  'chloro(trifluoro)methane|CClF3|6392|3d|5|4|Cl -1.6969 0 -1.0E-4|F 0.5468 -0.8087 -0.9674|F 0.5467 1.2423 -0.2166|F 0.5466 -0.4335 1.1841|C 0.0568 0 0,0-1,1-1,2-1,3-1',
  'chloro(vinyl)amine|C2H4ClN|22102155|3d|8|7|Cl -2.0093 0.2151 1.0E-4|N -0.4711 -0.5282 -1.0E-4,0-1|C 0.5914 0.3146 -2.0E-4,1-1|C 1.889 -0.0014 2.0E-4,2-2|H 0.332 1.3702 -7.0E-4,2-1|H -0.3128 -1.5298 4.0E-4,1-1|H 2.6463 0.7749 0,3-1|H 2.217 -1.0353 6.0E-4,3-1',
  'chloro(vinylidene)amine|C2H2ClN|23618925|3d|6|5|Cl 1.7882 0.4919 0|N 0.503 -0.6812 0,0-1|C -1.7356 0.3659 0|C -0.5555 -0.1766 -1.0E-4,1-2,2-2|H -1.847 1.4437 -0.0108,2-1|H -2.6262 -0.2512 0.0111,2-1',
  'chloro-(chloromethyl)-methyl-amine|C2H5Cl2N|24843085|3d|10|9|Cl 0.7792 -1.5985 -0.1277|Cl -2.1873 -0.0626 0.2051|N 0.4537 0.0952 0.2912,0-1|C -0.6862 0.6462 -0.4386,1-1,2-1|C 1.6406 0.9197 0.07,2-1|H -0.6356 0.4524 -1.5155,3-1|H -0.7762 1.7258 -0.2816,3-1|H 2.4874 0.5361 0.65,4-1|H 1.4692 1.9472 0.4094,4-1|H 1.9312 0.946 -0.9865,4-1',
  'chloro-[(E)-3-chloroallyloxy]amine|C3H5Cl2NO|6450506|3d|12|11|Cl -3.766 -0.5913 -0.0076|Cl 3.6966 -0.7086 -0.0451|O 1.1035 -0.205 0.1485|N 2.3656 0.4357 -0.1889,1-1,2-1|C 0.0875 0.7856 0.081,2-1|C -1.2223 0.155 0.4233,4-1|C -2.265 0.1287 -0.4111,0-1,5-2|H 0.0649 1.225 -0.9242,4-1|H 0.2907 1.5822 0.8072,4-1|H -1.308 -0.2937 1.4101,5-1|H -2.2629 0.5534 -1.406,6-1|H 2.4494 1.1155 0.5671,3-1',
  'chloro-[(E)-chloroazo]amine|Cl2HN3|21977419|3d|6|5|Cl -2.5805 0.3436 -0.0016|Cl 2.545 0.36 -9.0E-4|N -1.0694 -0.4535 9.0E-4,0-1|N 0.0654 0.2613 0.0027,2-1|N 1.0395 -0.5113 -0.0011,1-1,3-2|H -0.9951 -1.4644 -0.0032,2-1',
  'chloro-ethyl-methyl-amine|C3H8ClN|14143518|3d|13|12|Cl 0.562 1.6196 -0.1217|N 0.4605 -0.0895 0.3223,0-1|C -0.7127 -0.7301 -0.2648,1-1|C -1.9857 0.0132 0.1028,2-1|C 1.6759 -0.8132 -0.0385,1-1|H -0.633 -0.7892 -1.3577,2-1|H -0.7944 -1.7561 0.114,2-1|H -2.0564 0.1804 1.1832,3-1|H -2.0788 0.976 -0.4089,3-1|H -2.8555 -0.5846 -0.1918,3-1|H 1.8522 -0.8098 -1.1203,4-1|H 1.6244 -1.8535 0.3016,4-1|H 2.5474 -0.3648 0.4514,4-1',
  'chloro-methoxy-methyl-amine|C2H6ClNO|548183|3d|11|10|Cl 0.5618 1.6187 0.1362|O -0.7058 -0.7066 0.2746|N 0.4348 -0.0676 -0.3705,0-1,1-1|C 1.5837 -0.8564 0.0587,2-1|C -1.8744 0.0119 -0.0989,1-1|H 1.6971 -0.8593 1.1487,3-1|H 2.5053 -0.4631 -0.3834,3-1|H 1.4817 -1.8929 -0.2807,3-1|H -2.042 0.8632 0.5679,4-1|H -2.7274 -0.6636 0.0204,4-1|H -1.8537 0.33 -1.1477,4-1',
  'chloroacetylene|C2HCl|68975|3d|4|3|Cl -1.5692 0 0|C 0.1846 -1.0E-4 0,0-1|C 1.3846 0 0,1-3|H 2.4495 1.0E-4 0,2-1',
  'chloroamine|ClH2N|25423|3d|4|3|Cl -0.8805 0 0|N 0.8805 0 0,0-1|H 1.2357 -0.8068 -0.5112,1-1|H 1.2357 -0.0914 0.9507,1-1',
  'chlorocarbamic acid|CH2ClNO2|18676589|3d|7|6|Cl 2.1597 0.0304 0|O -1.6527 -0.6969 0|O -0.5808 1.2973 0|N 0.6047 -0.7035 0,0-1|C -0.5308 0.0727 1.0E-4,1-1,2-2,3-1|H 0.548 -1.7166 0,3-1|H -2.4687 -0.1524 -1.0E-4,1-1',
  'chlorocarbamoyl(methyl)carbamic acid|C3H5ClN2O3|21445929|3d|14|13|Cl 3.4635 0.0682 0.3094|O -1.5342 1.5533 0.2703|O 0.9329 1.3291 -0.5825|O -2.7977 -0.3035 0.1717|N -0.4652 -0.4939 -0.1067|N 1.8764 -0.5941 0.2577,0-1|C -0.5974 -1.9411 -0.2539,4-1|C 0.8049 0.1713 -0.1724,2-2,4-1,5-1|C -1.6833 0.2107 0.1063,1-1,3-2,4-1|H -0.5927 -2.3874 0.7452,6-1|H 0.2366 -2.3435 -0.8356,6-1|H -1.5361 -2.1985 -0.7528,6-1|H 1.7491 -1.5292 0.6292,5-1|H -2.3939 1.9997 0.4249,1-1',
  'chlorocarbonic acid 1-chloroethyl ester|C3H4Cl2O2|521305|3d|11|10|Cl -2.547 1.048 0.1418|Cl 2.5767 0.945 -0.348|O 0.0217 0.6191 -0.0309|O 1.2992 -1.2106 0.4773|C -1.1828 -0.0906 0.3055,0-1,2-1|C -1.3806 -1.2632 -0.6407,4-1|C 1.2128 -0.0476 0.0949,1-1,2-1,3-2|H -1.1468 -0.4113 1.3517,4-1|H -0.6503 -2.0609 -0.4855,5-1|H -2.3699 -1.7144 -0.5059,5-1|H -1.2835 -0.9465 -1.6855,5-1',
  'chlorocarbonic acid 1-hydroxyethyl ester|C3H5ClO3|21462604|3d|12|11|Cl 2.6077 -0.8148 -0.379|O 0.0322 -0.5876 -0.1447|O -1.5958 1.0264 -0.7632|O 1.232 1.2108 0.6042|C -1.1991 0.0687 0.2127,1-1,2-1|C -2.2744 -0.9949 0.3679,4-1|C 1.1975 0.0915 0.1021,0-1,1-1,3-2|H -1.0888 0.5769 1.1789,4-1|H -2.4237 -1.5284 -0.5775,5-1|H -1.9887 -1.7355 1.1214,5-1|H -3.2329 -0.5449 0.6444,5-1|H -1.1312 1.855 -0.5562,2-1',
  'chlorocarbonic acid 2-aminoethyl ester|C3H6ClNO2|17869419|3d|13|12|Cl -2.8774 0.9156 0.0087|O -0.3025 0.5118 -0.0031|O -1.5824 -1.3839 -0.0015|N 3.2972 -0.1987 0.0173|C 2.0976 0.6052 -0.0126,3-1|C 0.871 -0.2913 -0.0093,1-1,4-1|C -1.5035 -0.1588 5.0E-4,0-1,1-1,2-2|H 2.089 1.2484 -0.8999,4-1|H 2.0715 1.274 0.8549,4-1|H 0.8731 -0.9296 0.8831,5-1|H 0.8665 -0.929 -0.9021,5-1|H 4.1162 0.4058 -0.0294,3-1|H 3.3372 -0.7972 -0.8067,3-1',
  'chlorocarbonic acid 2-chloroethoxy ester|C3H4Cl2O3|19860242|3d|12|11|Cl 3.0319 -1.1384 -0.4981|Cl -3.3922 0.3725 -0.4111|O 0.4058 0.1421 0.3862|O -0.8568 0.7612 -0.0010,2-1|O -1.5761 -1.3877 0.3413|C 1.4166 1.0142 -0.1009,2-1|C 2.7847 0.4596 0.2508,0-1,5-1|C -1.8139 -0.2236 0.0328,1-1,3-1,4-2|H 1.2902 1.9995 0.3616,5-1|H 1.3111 1.1227 -1.1866,5-1|H 3.58 1.124 -0.0978,6-1|H 2.8812 0.3193 1.3313,6-1',
  'chlorocarbonic acid 2-chloroethyl ester|C3H4Cl2O2|12305|3d|11|10|Cl 2.7387 0.9579 0.559|Cl -2.4681 1.3058 -0.1852|O -0.1036 0.2102 -0.2655|O -1.7886 -1.1665 0.4399|C 0.8227 -0.8555 -0.1054,2-1|C 2.2145 -0.386 -0.4872,0-1,4-1|C -1.4156 -0.0659 0.0445,1-1,2-1,3-2|H 0.5332 -1.6876 -0.7575,4-1|H 0.8118 -1.2019 0.935,4-1|H 2.9433 -1.1952 -0.3902,5-1|H 2.2297 -0.0099 -1.5143,5-1',
  'chlorocarbonic acid 2-hydroxyethyl ester|C3H5ClO3|21701020|3d|12|11|Cl -2.8697 0.9182 0.0050|O -0.2959 0.5104 -0.0019|O 3.2687 -0.1984 0.0099|O -1.5785 -1.3835 -8.0E-4|C 0.8767 -0.2949 -0.0053,1-1|C 2.0962 0.6067 -0.0072,2-1,4-1|C -1.4976 -0.1586 2.0E-4,0-1,1-1,3-2|H 0.8923 -0.9401 0.8815,4-1|H 0.8889 -0.9393 -0.8927,4-1|H 2.0963 1.2608 0.8711,5-1|H 2.1076 1.2418 -0.8992,5-1|H 4.0295 0.4072 0.0083,2-1',
  'chlorocarbonic acid chloro ester|CCl2O2|13835969|3d|5|4|Cl -2.0185 0.578 0|Cl 2.1209 0.1566 0|O 0.5675 0.7842 -1.0E-4,1-1|O -0.2366 -1.3652 0|C -0.4332 -0.1536 0,0-1,2-1,3-2',
  'chlorocarbonic acid chlorocarbonyl ester|C2Cl2O3|15856549|3d|7|6|Cl 2.5653 1.0144 -2.0E-4|Cl -2.5653 1.0143 5.0E-4|O -1.0E-4 0.6419 -2.0E-4|O 1.2715 -1.2793 4.0E-4|O -1.2714 -1.2794 -3.0E-4|C 1.1827 -0.056 2.0E-4,0-1,2-1,3-2|C -1.1827 -0.056 -4.0E-4,1-1,2-1,4-2',
  'chlorocarbonic acid chloromethyl ester|C2H2Cl2O2|62754|3d|8|7|Cl 2.8624 0.4384 -0.0143|Cl -2.265 1.0754 -0.0035|O 0.2509 0.4336 0.0122|O -1.1962 -1.3375 -0.0088|C 1.3487 -0.4844 0.0145,0-1,2-1|C -1.0007 -0.1256 0,1-1,2-1,3-2|H 1.3188 -1.1179 -0.8769,4-1|H 1.3346 -1.0903 0.9252,4-1',
  'chlorocarbonic acid cyanato ester|C2ClNO3|21612808|3d|7|6|Cl -2.6613 1.1068 0.0647|O -0.1584 0.4665 -0.2098|O 0.8077 -0.6235 -0.2288,1-1|O -1.5765 -1.2965 0.1613|N 3.0037 0.4729 0.1987|C -1.3946 -0.0915 0.0138,0-1,1-1,3-2|C 1.9794 -0.0348 2.0E-4,2-1,4-3',
  'chlorocarbonic acid cyano ester|C2ClNO2|20294348|3d|6|5|Cl -2.4562 0.5561 -2.0E-4|O 0.1329 0.7721 1.0E-4|O -0.6618 -1.3788 0|N 2.4718 -0.0889 -1.0E-4|C -0.8678 -0.168 2.0E-4,0-1,1-1,2-2|C 1.3811 0.3076 0,1-1,3-3',
  'chlorocarbonic acid ethyl ester|C3H5ClO2|10928|3d|11|10|Cl 2.2696 -1.0188 1.0E-4|O -0.2785 -0.4608 -1.0E-4|O 1.1141 1.3538 0|C -1.4003 0.4094 1.0E-4,1-1|C -2.6671 -0.4193 0,3-1|C 0.9622 0.1357 -2.0E-4,0-1,1-1,2-2|H -1.3757 1.0431 0.8937,3-1|H -1.3758 1.0435 -0.8932,3-1|H -3.5534 0.2213 1.0E-4,4-1|H -2.7018 -1.0705 -0.8796,4-1|H -2.7019 -1.0708 0.8795,4-1',
  'chlorocarbonic acid hydroxy ester|CHClO3|17868900|3d|6|5|Cl -1.9884 0.5033 3.0E-4|O 0.5885 0.8327 -3.0E-4|O 1.8798 0.1636 4.0E-4,1-1|O -0.1094 -1.3495 0|C -0.3705 -0.15 -4.0E-4,0-1,1-1,3-2|H 2.0405 0.2556 -0.9544,2-1',
  'chlorocarbonic acid isocyanato ester|C2ClNO3|21612810|3d|7|6|Cl -2.6774 -1.0688 3.0E-4|O -0.1456 -0.49 -4.0E-4|O -1.5577 1.3198 1.0E-4|O 3.0038 -0.4135 1.0E-4|N 0.8413 0.5039 1.0E-4,1-1|C -1.3848 0.1042 -3.0E-4,0-1,1-1,2-2|C 1.9205 0.0444 1.0E-4,3-2,4-2',
  'chlorocarbonic acid methoxy ester|C2H3ClO3|15694991|3d|9|8|Cl 2.3158 -0.8927 0|O -1.3581 0.3795 0|O -0.2636 -0.5847 0,1-1|O 0.9454 1.3623 0|C -2.5458 -0.3999 0,1-1|C 0.9063 0.1354 0,0-1,2-1,3-2|H -2.5845 -1.0249 0.8968,4-1|H -2.5845 -1.0248 -0.8969,4-1|H -3.4052 0.2752 0,4-1',
  'chlorocarbonic acid methoxymethyl ester|C3H5ClO3|21418650|3d|12|11|Cl -2.5829 -0.9374 -0.1992|O 1.8429 0.4287 -0.2492|O -0.1958 -0.4274 0.6844|O -1.1729 1.2736 -0.4929|C 0.9802 0.3778 0.8854,1-1,2-1|C 2.3487 -0.853 -0.598,1-1|C -1.2201 0.1377 -0.0305,0-1,2-1,3-2|H 1.5258 -0.0346 1.7416,4-1|H 0.6958 1.4015 1.1541,4-1|H 3.0386 -0.7318 -1.4375,5-1|H 1.5382 -1.5177 -0.911,5-1|H 2.8958 -1.2929 0.2414,5-1',
  'chlorocarbonic acid methyl ester|C2H3ClO2|6586|3d|8|7|Cl 1.9593 0.6174 -1.0E-4|O -0.635 0.7393 1.0E-4|O 0.2317 -1.3776 0|C -1.9546 0.1824 -1.0E-4,1-1|C 0.3987 -0.1615 2.0E-4,0-1,1-1,2-2|H -2.1114 -0.4187 -0.9007,3-1|H -2.6714 1.0079 -1.0E-4,3-1|H -2.1116 -0.419 0.9002,3-1',
  'chlorocarbonic acid methylol ester|C2H3ClO3|18714304|3d|9|8|Cl 2.2787 -0.9881 -0.0017|O -0.2694 -0.4859 0.0048|O -2.6169 -0.398 -0.0063|O 1.0784 1.3619 -0.0030|C -1.4205 0.3686 0.0060,1-1,2-1|C 0.9498 0.1414 2.0E-4,0-1,1-1,3-2|H -1.4217 0.9709 0.9199,4-1|H -1.4108 1.0258 -0.8705,4-1|H -2.8118 -0.6087 -0.9352,2-1',
  'chlorocarbonic acid vinyl ester|C3H3ClO2|78808|3d|9|8|Cl -2.366 -0.7575 0.1701|O 0.2152 -0.649 -0.221|O -0.8363 1.3857 0.0355|C 1.4039 0.0073 -0.3791,1-1|C -0.8896 0.1598 -0.0107,0-1,1-1,2-2|C 2.4728 -0.1463 0.4053,3-2|H 1.3982 0.6712 -1.2335,3-1|H 3.3843 0.4072 0.2098,5-1|H 2.4525 -0.8239 1.2514,5-1',
  'chlorocarbonic acid vinyloxy ester|C3H3ClO3|22419105|3d|10|9|Cl 2.8619 -0.8315 -0.1054|O -0.8421 0.3067 0.2212|O 0.2858 -0.6148 0.1518,1-1|O 1.4103 1.3715 -0.0646|C -1.945 -0.4267 -0.0773,1-1|C 1.4203 0.1455 -0.0035,0-1,2-1,3-2|C -3.1912 0.0492 -0.1222,4-2|H -1.7483 -1.4699 -0.2872,4-1|H -4.0224 -0.6016 -0.3692,6-1|H -3.3988 1.0928 0.0864,6-1',
  'chlorocarbonyl(methyl)carbamic acid|C3H4ClNO3|20520088|3d|12|11|Cl 1.5552 1.7327 0.0081|O -2.3677 -0.4115 -0.0034|O -1.2725 1.5481 0.0020|O 2.2663 -0.7775 -0.0065|N -0.0441 -0.478 -0.0063|C -0.2278 -1.9326 0.0132,4-1|C -1.215 0.3232 -0.0034,1-1,2-2,4-1|C 1.3055 -0.0043 -0.0036,0-1,3-2,4-1|H -0.8031 -2.2279 -0.8704,5-1|H -0.7966 -2.2051 0.9083,5-1|H 0.7167 -2.4811 0.0169,5-1|H -3.1636 0.162 0,1-1',
  'chlorocarbonylcarbamic acid|C2H2ClNO3|20278191|3d|9|8|Cl 2.5902 -0.9305 1.0E-4|O -2.2243 -1.023 7.0E-4|O -1.5519 1.139 -1.0E-4|O 1.2544 1.349 5.0E-4|N 0.0049 -0.6023 -6.0E-4|C -1.2692 -0.0536 -5.0E-4,1-1,2-2,4-1|C 1.196 0.1214 -1.0E-4,0-1,3-2,4-1|H 0.0762 -1.6158 -6.0E-4,4-1|H -3.129 -0.6437 0.0014,1-1',
  'chlorocyanamide|CHClN2|13040223|3d|5|4|Cl 1.8332 -0.4763 0|N 0.559 0.6805 0,0-1|N -1.727 -0.3361 0|C -0.6653 0.1319 0,1-1,2-3|H 0.7771 1.5252 0.5438,1-1',
  'chlorodiazene|ClHN2|20778768|3d|4|3|Cl -1.3544 0.19 0|N 0.2301 -0.5268 0,0-1|N 1.1243 0.3367 0,1-2|H 2.0578 -0.0888 0,2-1',
  'chloroethane|C2H5Cl|6337|3d|8|7|Cl 1.4165 0.2652 0|C -0.126 -0.6165 0,0-1|C -1.2905 0.3513 0,1-1|H -0.1506 -1.2536 -0.8886,1-1|H -0.1506 -1.2536 0.8885,1-1|H -2.2374 -0.198 0,2-1|H -1.2732 0.9925 0.8874,2-1|H -1.2732 0.9925 -0.8874,2-1',
  'chloroethylene|C2H3Cl|6338|3d|6|5|Cl -1.4203 0.1932 0|C 0.158 -0.4694 0,0-1|C 1.2623 0.2762 0,1-2|H 0.1621 -1.5509 -1.0E-4,1-1|H 2.2396 -0.1941 0,2-1|H 1.2208 1.36 0,2-1',
  'chloroform|CHCl3|6212|3d|5|4|Cl -0.0962 -1.6789 0.1394|Cl -1.4059 0.9228 0.1394|Cl 1.5022 0.7561 0.1393|C -1.0E-4 0 -0.4181,0-1,1-1,2-1|H -1.0E-4 -1.0E-4 -1.5111,3-1',
  'chlorohydrazine|ClH3N2|18475078|3d|6|5|Cl -1.39 -0.24 0|N 0.163 0.5904 0,0-1|N 1.2269 -0.3504 0,1-1|H 0.2471 1.1863 0.8224,1-1|H 1.1343 -0.9564 0.814,2-1|H 1.1328 -0.9556 -0.8143,2-1',
  'chloroimino(keto)methane|CClNO|139629|3d|4|3|Cl -1.765 0.4689 0|O 1.6397 0.3684 0|N -0.4608 -0.6823 0,0-1|C 0.5861 -0.155 0,1-2,2-2',
  'chloromethanediol|CH3ClO2|18966055|3d|7|6|Cl 1.5904 0.0024 0.0977|O -0.7377 1.1711 0.1356|O -0.7331 -1.1732 0.1357|C -0.1196 -4.0E-4 -0.3689,0-1,1-1,2-1|H -0.176 -0.0028 -1.4614,3-1|H -1.486 1.3759 -0.4502,1-1|H -0.2255 -1.4359 0.9219,2-1',
  'chloromethanol|CH3ClO|11148285|3d|6|5|Cl -1.3869 0.2397 0|O 1.2157 0.3576 0|C 0.1712 -0.5973 0,0-1,1-1|H 0.239 -1.2179 0.8971,2-1|H 0.2389 -1.2179 -0.8971,2-1|H 2.0536 -0.1356 0,1-1',
  'chloromethanone|CClO|137656|2d|3|2|Cl 3.732 0.25|O 2.0 0.25|C 2.866 -0.25,0-1,1-2',
  'chloromethoxy(methoxy)methane|C3H7ClO2|19866778|3d|13|12|Cl 2.8304 0.5707 0.029|O 0.4268 -0.2657 0.5837|O -1.6912 -0.1452 -0.5278|C -0.788 -0.9342 0.2463,1-1,2-1|C 1.3454 -0.242 -0.4996,0-1,1-1|C -2.1233 1.0163 0.1684,2-1|H -1.2823 -1.224 1.1805,3-1|H -0.576 -1.8586 -0.3029,3-1|H 1.6085 -1.2586 -0.8065,4-1|H 0.9307 0.3158 -1.3443,4-1|H -2.843 1.5455 -0.4622,5-1|H -1.2807 1.6853 0.3665,5-1|H -2.6173 0.7424 1.1056,5-1',
  'chloromethoxyethane|C3H7ClO|18523|3d|12|11|Cl -2.5675 0.4232 -0.0072|O 0.0333 0.2461 0.011|C 1.2335 -0.5119 -0.0081,1-1|C 2.4147 0.4348 -0.0012,2-1|C -1.114 -0.5922 0.0055,0-1,1-1|H 1.2755 -1.1613 0.8735,2-1|H 1.2648 -1.1342 -0.9095,2-1|H 3.3586 -0.1173 -0.0154,3-1|H 2.3812 1.0997 -0.8706,3-1|H 2.3922 1.0731 0.8883,3-1|H -1.1302 -1.2191 -0.8911,4-1|H -1.1399 -1.2145 0.905,4-1',
  'chloromethoxyethylene|C3H5ClO|22186224|3d|10|9|Cl -2.5716 -0.3305 -0.0609|O 0.0222 -0.3082 0.1956|C -1.0482 0.582 -0.0965,0-1,1-1|C 1.2218 0.3188 0.1486,1-1|C 2.3758 -0.262 -0.1868,3-2|H -0.9389 1.0134 -1.0972,2-1|H -1.1202 1.3732 0.6573,2-1|H 1.189 1.3642 0.4267,3-1|H 3.2987 0.3069 -0.1936,4-1|H 2.4155 -1.3109 -0.4589,4-1',
  'chloromethoxymethanol|C2H5ClO2|19359895|3d|10|9|Cl -2.5062 -0.1354 -0.2021|O -0.0016 0.5791 -0.2496|O 2.032 -0.6409 -0.2152|C 1.3377 0.5155 0.2297,1-1,2-1|C -0.8618 -0.3183 0.4372,0-1,1-1|H 1.8715 1.3995 -0.1335,3-1|H 1.3569 0.5442 1.3246,3-1|H -0.8879 -0.0878 1.5064,4-1|H -0.547 -1.3539 0.2787,4-1|H 2.3926 -0.4383 -1.0951,2-1',
  'chloromethyl(dimethyl)amine|C3H8ClN|263074|3d|13|12|Cl 2.1655 0.0169 0.1377|N -0.4835 -7.0E-4 0.3111|C 0.6172 -0.7368 -0.3138,0-1,1-1|C -1.7562 -0.667 0.0225,1-1|C -0.543 1.3877 -0.1574,1-1|H 0.6544 -1.7684 0.0501,2-1|H 0.549 -0.7496 -1.4072,2-1|H -1.7455 -1.6955 0.4006,3-1|H -1.9742 -0.6967 -1.0514,3-1|H -2.583 -0.1574 0.5299,3-1|H -1.4189 1.8943 0.2654,4-1|H -0.6116 1.4522 -1.2496,4-1|H 0.3191 1.9741 0.1747,4-1',
  'chloromethyl(ethyl)amine|C3H8ClN|18417143|3d|13|12|Cl 2.5838 -0.4257 0.0132|N -0.0124 -0.2693 -0.0204|C -1.2505 0.4989 0.0139,1-1|C -2.4641 -0.4148 0.0026,2-1|C 1.1432 0.6109 -0.0093,0-1,1-1|H -1.2863 1.1145 0.9204,2-1|H -1.3062 1.1714 -0.8504,2-1|H 0.0117 -0.8501 -0.8577,1-1|H -2.4906 -1.0268 -0.9053,3-1|H -2.4616 -1.0857 0.8682,3-1|H -3.3841 0.1774 0.0371,3-1|H 1.1726 1.2362 0.8878,4-1|H 1.1912 1.241 -0.9025,4-1',
  'chloromethyl(methyl)amine|C2H6ClN|22114463|3d|10|9|Cl -2.0293 -0.1878 -0.0127|N 0.5569 -0.474 0.017|C -0.4337 0.5891 0.0116,0-1,1-1|C 1.9061 0.0726 -0.0159,1-1|H 0.4394 -1.0382 0.8577,1-1|H -0.3569 1.2139 -0.8831,2-1|H -0.3726 1.2148 0.9071,2-1|H 2.0738 0.659 -0.9251,3-1|H 2.6317 -0.7467 -0.0143,3-1|H 2.1059 0.7014 0.8581,3-1',
  'chloromethyl(methyl)carbamic acid|C3H6ClNO2|23328841|3d|13|12|Cl -2.3939 -0.5811 0.7036|O 2.0641 0.3288 0.4169|O 1.0238 -1.5806 -0.1801|N -0.1474 0.4403 -0.2299|C -1.4117 -0.1201 -0.6985,0-1,3-1|C -0.1069 1.8784 0,3-1|C 0.972 -0.3656 -0.012,1-1,2-2,3-1|H -1.9529 0.6112 -1.3057,4-1|H -1.2253 -1.0227 -1.2868,4-1|H -0.2975 2.3854 -0.9508,5-1|H 0.8489 2.2279 0.3945,5-1|H -0.8933 2.1439 0.7127,5-1|H 2.8362 -0.2591 0.5597,1-1',
  'chloromethylamine|CH4ClN|17790488|3d|7|6|Cl 1.3805 0.2528 0|N -1.2222 0.3656 0|C -0.1583 -0.6184 0,0-1,1-1|H -0.2046 -1.2433 -0.8954,2-1|H -0.2039 -1.2521 0.8897,2-1|H -2.1234 -0.108 0.0471,1-1|H -1.1551 0.9355 0.842,1-1',
  'chloromethylcarbamic acid|C2H4ClNO2|17868791|3d|10|9|Cl 2.8644 0.3295 0.0023|O -1.8976 1.0642 0.0012|O -1.4978 -1.1648 0.0017|N 0.2546 0.366 -0.0027|C 1.3471 -0.5787 -0.0016,0-1,3-1|C -1.0706 -0.0161 -9.0E-4,1-1,2-2,3-1|H 1.2869 -1.2042 0.8934,4-1|H 1.2903 -1.2021 -0.8981,4-1|H 0.4745 1.3569 -0.0038,3-1|H -2.8424 0.8003 0.0038,1-1',
  'chloromethylperoxyethane|C3H7ClO2|20652014|3d|13|12|Cl -3.1695 -0.2651 0.0973|O 0.6565 0.4103 -0.1575|O -0.5807 -0.3601 -0.1809,1-1|C 1.6871 -0.5412 0.0647,1-1|C 3.0199 0.1757 0.1041,3-1|C -1.6133 0.5804 0.0723,0-1,2-1|H 1.5088 -1.0545 1.0157,3-1|H 1.6815 -1.2787 -0.7451,3-1|H 3.2004 0.7063 -0.8367,4-1|H 3.03 0.9276 0.9002,4-1|H 3.8382 -0.5295 0.2743,4-1|H -1.4623 1.056 1.0457,5-1|H -1.6402 1.3343 -0.7196,5-1',
  'chloromethylurea|C2H5ClN2O|20339067|3d|11|10|Cl 2.8598 0.3372 0.0025|O -1.456 -1.188 0.0017|N 0.2581 0.3785 -0.0020|N -1.9367 1.0585 4.0E-4|C 1.3462 -0.5665 -0.0026,0-1,2-1|C -1.0714 -0.0197 1.0E-4,1-2,2-1,3-1|H 0.4765 1.3696 -0.0043,2-1|H 1.2849 -1.1942 0.8908,4-1|H 1.2879 -1.189 -0.8998,4-1|H -1.5968 2.0143 -9.0E-4,3-1|H -2.9423 0.9251 0.0020,3-1',
  'chlorosylmethane|CH3ClO|20591001|2d|6|5|Cl 2.866 -0.25|O 3.732 0.25,0-2|C 2.0 0.25,0-1|H 2.31 0.7869,2-1|H 1.4631 0.56,2-1|H 1.69 -0.2869,2-1',
  'chlorourea|CH3ClN2O|11829366|3d|8|7|Cl -2.1659 0.0138 0|O 0.5502 1.3061 1.0E-4|N -0.6066 -0.7092 1.0E-4,0-1|N 1.6878 -0.687 0|C 0.5344 0.0762 -1.0E-4,1-2,2-1,3-1|H -0.5468 -1.7221 0,2-1|H 1.6547 -1.7009 -1.0E-4,3-1|H 2.605 -0.2536 0,3-1',
  'chlorous acid chloro ester|Cl2O2|517862|2d|4|3|Cl 2.866 -0.25|Cl 4.5981 -0.25|O 3.732 0.25,0-1,1-1|O 2.0 0.25,0-2',
  'chlorous acid vinyl ester|C2H3ClO2|19917693|2d|8|7|Cl 4.5981 0.25|O 3.732 -0.25,0-1|O 5.4641 -0.25,0-2|C 2.866 0.25,1-1|C 2.0 -0.25,3-2|H 2.866 0.87,3-1|H 1.4631 0.06,4-1|H 2.0 -0.87,4-1',
  'chlorous acid|ClHO2|24453|2d|4|3|Cl 2.866 -0.25|O 3.732 0.25,0-1|O 2.0 0.25,0-2|H 4.269 -0.06,1-1',
  'chlorylhydrazine|ClH3N2O2|21475637|2d|8|7|Cl 4.269 0.06|O 5.135 -0.44,0-2|O 4.269 1.06,0-2|N 3.403 -0.44,0-1|N 2.5369 0.06,3-1|H 3.403 -1.06,3-1|H 2.0 -0.25,4-1|H 2.5369 0.68,4-1',
  'crotonic acid|C4H6O2|637090|3d|12|11|O 2.0046 0.9556 -2.0E-4|O 1.3674 -1.2284 -1.0E-4|C -1.3803 -0.3347 -1.0E-4|C -2.7807 0.1865 0,2-1|C -0.3006 0.4589 0,2-2|C 1.0896 -0.038 4.0E-4,0-1,1-2,4-1|H -1.2643 -1.415 -1.0E-4,2-1|H -2.818 1.2805 2.0E-4,3-1|H -3.3113 -0.1726 -0.8871,3-1|H -3.3113 -0.1729 0.887,3-1|H -0.4222 1.5387 2.0E-4,4-1|H 2.9229 0.6105 -6.0E-4,0-1',
  'cyanamide|CH2N2|9864|3d|5|4|N 1.2806 0 0|N -1.2203 0 0|C -0.0603 0 0,0-1,1-3|H 1.8253 0.3659 -0.7914,0-1|H 1.8254 -0.6399 0.5921,0-1',
  'cyanic acid (isopropylamino) ester|C4H8N2O|17887209|3d|15|14|O 0.8067 -0.2764 -0.6253|N -0.1648 0.5405 0.0905,0-1|N 3.0314 0.1816 0.3995|C -1.4544 0.0066 -0.2752,1-1|C -2.5632 0.9558 0.1602,3-1|C -1.6483 -1.3807 0.3242,3-1|C 1.9925 -0.0274 -0.0738,0-1,2-3|H -1.519 -0.0816 -1.3681,3-1|H -2.5715 1.0916 1.2477,4-1|H -2.443 1.9419 -0.3023,4-1|H -3.5442 0.569 -0.1366,4-1|H -1.5744 -1.3584 1.4175,5-1|H -0.9071 -2.0951 -0.05,5-1|H -2.6372 -1.7761 0.0668,5-1|H -0.0414 1.4414 -0.3742,1-1',
  'cyanic acid 1-cyanatovinyl ester|C4H2N2O2|22645759|3d|10|9|O 0.9901 -0.6067 0.7063|O -0.862 -0.1914 -0.832|N 2.1299 1.3281 -0.3786|N -1.893 1.645 0.5042|C -0.1061 -1.0482 -0.0334,0-1,1-1|C -0.4433 -2.343 0.0239,4-2|C 1.5941 0.428 0.1215,0-1,2-3|C -1.4097 0.7882 -0.1119,1-1,3-3|H -1.2884 -2.7274 -0.5371,5-1|H 0.12 -3.0421 0.6329,5-1',
  'cyanic acid 1-methoxyethyl ester|C4H7NO2|21445933|3d|14|13|O 1.825 0.0587 0.1791|O -0.4619 -0.2779 0.6661|N -2.7328 -0.4266 -0.3522|C 0.4761 0.3504 -0.212,0-1,1-1|C 0.309 1.8628 -0.1116,3-1|C 2.2587 -1.2123 -0.2873,0-1|C -1.6742 -0.3552 0.1179,1-1,2-3|H 0.3248 0.0338 -1.2542,3-1|H 0.4413 2.1961 0.9242,4-1|H -0.686 2.1843 -0.4342,4-1|H 1.0608 2.3778 -0.7186,4-1|H 3.2757 -1.3831 0.0758,5-1|H 2.2714 -1.234 -1.3811,5-1|H 1.6114 -2.0055 0.0987,5-1',
  'cyanic acid 2-cyanatoethyl ester|C4H4N2O2|19049750|3d|12|11|O 1.3441 0.2599 -0.3894|O -1.3441 0.2598 0.3895|N 3.7719 0.341 0.1677|N -3.7718 0.3411 -0.1678|C 0.739 -0.8994 0.1702,0-1|C -0.739 -0.8994 -0.1703,1-1,4-1|C 2.6409 0.2986 -0.089,0-1,2-3|C -2.6409 0.2985 0.089,1-1,3-3|H 1.2099 -1.8041 -0.2339,4-1|H 0.8617 -0.8817 1.261,4-1|H -1.2099 -1.8043 0.2335,5-1|H -0.8617 -0.8815 -1.2612,5-1',
  'cyanic acid 2-hydroxyethyl ester|C3H5NO2|20553985|3d|11|10|O -0.5783 0.6856 0.0085|O 2.8578 -0.4985 0.0039|N -2.7973 -0.4487 -0.0054|C 0.4746 -0.2708 0.0037,0-1|C 1.8047 0.4577 -0.0118,1-1,3-1|C -1.7615 0.0747 0.0011,0-1,2-3|H 0.415 -0.9107 0.8944,3-1|H 0.4014 -0.921 -0.8785,3-1|H 1.8994 1.1111 0.8619,4-1|H 1.8959 1.0797 -0.9084,4-1|H 3.6934 -0.0012 -0.0067,1-1',
  'cyanic acid 2-methoxyethyl ester|C4H7NO2|19899429|3d|14|13|O -2.2608 0.5456 0.0143|O 1.1601 -0.6818 0.0107|N 3.3931 0.4244 -0.0118|C -1.22 -0.4238 -0.0028,0-1|C 0.1193 0.2878 0.0073,1-1,3-1|C -3.5426 -0.0663 -0.0165,0-1|C 2.3509 -0.0859 -0.0012,1-1,2-3|H -1.3022 -1.0798 0.8723,3-1|H -1.3018 -1.0517 -0.8983,3-1|H 0.1897 0.9284 0.8967,4-1|H 0.1981 0.9353 -0.8764,4-1|H -4.3008 0.7212 0.0013,5-1|H -3.6834 -0.7064 0.8598,5-1|H -3.6672 -0.6499 -0.9338,5-1',
  'cyanic acid [(E)-aminomethyleneamino] ester|C2H3N3O|21956363|3d|9|8|O 0.5166 0.721 0|N -2.8362 -0.3547 0|N -0.4589 -0.2826 0,0-1|N 2.7156 -0.4487 0|C -1.6257 0.2733 0,1-1,2-2|C 1.6886 0.0917 0,0-1,3-3|H -1.7424 1.3713 -1.0E-4,4-1|H -3.7059 0.1675 5.0E-4,1-1|H -2.903 -1.3667 5.0E-4,1-1',
  'cyanic acid [(E)-cyanatoazo] ester|C2N4O2|21613267|3d|8|7|O 1.5448 -0.7707 0|O -1.5447 0.7705 1.0E-4|N 0.5761 0.236 -2.0E-4,0-1|N -0.576 -0.2364 -2.0E-4,1-1,2-2|N 3.7493 0.3882 2.0E-4|N -3.7496 -0.3878 2.0E-4|C 2.7197 -0.1472 0,0-1,4-3|C -2.7197 0.1473 -1.0E-4,1-1,5-3',
  'cyanic acid allyl ester|C4H5NO|21261584|3d|11|10|O -0.4994 0.6005 0.088|N -2.8189 -0.3129 0.0755|C 0.4344 -0.3943 -0.3073,0-1|C 1.7975 0.2132 -0.3397,2-1|C 2.824 -0.2146 0.4035,3-2|C -1.7375 0.1082 0.08,0-1,1-3|H 0.3961 -1.2408 0.3909,2-1|H 0.1917 -0.7608 -1.3132,2-1|H 1.9563 1.05 -1.0148,3-1|H 3.7923 0.2686 0.3323,4-1|H 2.7196 -1.0467 1.0911,4-1',
  'cyanic acid amino ester|CH2N2O|22401762|3d|6|5|O 0.666 0.6374 0|N 1.556 -0.5095 0,0-1|N -1.6525 -0.2728 0|C -0.5695 0.1449 1.0E-4,0-1,2-3|H 2.1302 -0.3035 -0.8165,1-1|H 2.1303 -0.3034 0.8164,1-1',
  'cyanic acid chloro ester|CClNO|22133432|3d|4|3|Cl -1.7614 -0.4932 0|O -0.5736 0.6867 2.0E-4,0-1|N 1.6983 -0.3313 2.0E-4|C 0.6368 0.1379 -4.0E-4,1-1,2-3',
  'cyanic acid cyanatomethyl ester|C3H2N2O2|19049710|3d|9|8|O -1.1691 0.7314 -4.0E-4|O 1.1692 0.7313 -6.0E-4|N -3.2329 -0.667 -9.0E-4|N 3.2329 -0.667 -7.0E-4|C 0 -0.0893 0.0039,0-1,1-1|C -2.2697 -0.0197 -6.0E-4,0-1,2-3|C 2.2697 -0.0197 -7.0E-4,1-1,3-3|H -1.0E-4 -0.7246 -0.8932,4-1|H 1.0E-4 -0.7148 0.9079,4-1',
  'cyanic acid cyano ester|C2N2O|12500122|3d|5|4|O 0 0.8879 0|N 2.0315 -0.5548 0|N -2.0315 -0.5548 0|C 1.0803 0.1109 0,0-1,1-3|C -1.0802 0.1107 1.0E-4,0-1,2-3',
  'cyanic acid ethyl ester|C3H5NO|533706|3d|10|9|O 0.0752 0.5797 0.0036|N -2.2795 -0.2397 -0.0034|C 0.9862 -0.5091 0.0054,0-1|C 2.4002 0.0313 -0.0056,2-1|C -1.1821 0.1378 -1.0E-4,0-1,1-3|H 0.8384 -1.1229 0.9028,2-1|H 0.8298 -1.1344 -0.8827,2-1|H 3.1301 -0.7831 -0.0042,3-1|H 2.5683 0.6545 -0.8902,3-1|H 2.5777 0.6659 0.8691,3-1',
  'cyanic acid isocyano ester|C2N2O|17977236|3d|5|4|O -0.0535 0.9291 0|N 1.1057 0.1048 1.0E-4,0-1|N -2.0246 -0.5943 0|C -1.1039 0.1121 0,0-1,2-3|C 2.0763 -0.5518 -1.0E-4,1-3',
  'cyanic acid isopropenyl ester|C4H5NO|23312458|3d|11|10|O 0.1817 -0.5869 -0.6812|N 2.2857 0.1275 0.426|C -0.9757 1.4739 -0.0648|C -0.9202 -0.0199 -0.0711,0-1,2-1|C -1.8634 -0.7987 0.4703,3-2|C 1.2919 -0.1959 -0.0792,0-1,1-3|H -0.2561 1.9005 0.641,2-1|H -0.7632 1.8686 -1.064,2-1|H -1.969 1.8365 0.222,2-1|H -1.7794 -1.88 0.4401,4-1|H -2.7363 -0.3747 0.9546,4-1',
  'cyanic acid isopropyl ester|C4H7NO|550695|3d|13|12|O 0.128 -0.7682 0.3079|N 2.4021 0.1365 -0.1581|C -0.8684 0.0262 -0.3284,0-1|C -2.2388 -0.5725 -0.0506,2-1|C -0.7632 1.4582 0.1737,2-1|C 1.3404 -0.2802 0.0556,0-1,1-3|H -0.7086 0.0051 -1.4153,2-1|H -3.032 -0.0012 -0.5422,3-1|H -2.2818 -1.6077 -0.4061,3-1|H -2.4416 -0.6012 1.0257,3-1|H -1.6128 2.0547 -0.1761,4-1|H 0.1421 1.9618 -0.1809,4-1|H -0.7474 1.4943 1.269,4-1',
  'cyanic acid methyl ester|C2H3NO|137201|3d|7|6|O -0.6644 -0.5997 0|N 1.675 0.2608 0|C -1.5948 0.4742 0,0-1|C 0.5842 -0.1353 1.0E-4,0-1,1-3|H -1.4809 1.0905 0.8989,2-1|H -2.6041 0.0521 -1.0E-4,2-1|H -1.4808 1.0906 -0.8988,2-1',
  'cyanic acid nitro ester|CN2O3|23167523|3d|6|5|O -0.0896 0.8616 1.0E-4|O 0.6745 -1.2889 1.0E-4|O 2.0817 0.4403 -3.0E-4|N 0.9691 -0.0896 0,0-1,1-1,2-2|N -2.3447 -0.205 -4.0E-4|C -1.291 0.2817 4.0E-4,0-1,4-3',
  'cyanic acid propyl ester|C4H7NO|544573|3d|13|12|O 0.5995 -0.6822 -0.0068|N 2.8176 0.4553 0.0046|C -1.7843 -0.4663 0.0095|C -0.454 0.2711 -0.0045,0-1,2-1|C -2.9615 0.4922 -0.0023,2-1|C 1.7828 -0.0701 -6.0E-4,0-1,1-3|H -1.8426 -1.137 -0.8561,2-1|H -1.8382 -1.1115 0.8947,2-1|H -0.3879 0.9006 -0.9015,3-1|H -0.3769 0.9123 0.8836,3-1|H -2.9481 1.1194 -0.8994,4-1|H -3.9039 -0.0644 0.0085,4-1|H -2.9437 1.1466 0.8751,4-1',
  'cyanic acid vinyl ester|C3H3NO|22178899|3d|8|7|O 0.0571 -0.6464 0|N -2.2362 0.3177 0|C 1.0114 0.3324 0,0-1|C 2.3286 0.1166 0,2-2|C -1.161 -0.1202 0,0-1,1-3|H 0.636 1.3494 0,2-1|H 3.0249 0.9477 0,3-1|H 2.7297 -0.8908 0,3-1',
  'cyanic acid|CHNO|540|3d|4|3|O 1.272 0 0|N -1.216 0 0|C -0.056 0 0,0-1,1-3|H 1.6107 0.8242 0.3884,0-1',
  'cyano(dimethylamino)cyanamide|C4H6N4|21517188|3d|14|13|N 0.9159 0.8078 -0.1016|N -0.1791 -0.011 -0.3844,0-1|N -0.1127 -2.4302 0.2751|N -2.4257 1.035 -0.01|C 1.2442 0.9193 1.3216,0-1|C 2.0884 0.4405 -0.8941,0-1|C -0.1456 -1.3095 -0.0263,1-1,2-3|C -1.3854 0.5481 -0.1804,1-1,3-3|H 0.3773 1.2499 1.9046,4-1|H 2.0245 1.6741 1.4715,4-1|H 1.6025 -0.0264 1.7438,4-1|H 1.8402 0.4109 -1.9614,5-1|H 2.5007 -0.5342 -0.6089,5-1|H 2.8781 1.1912 -0.7771,5-1',
  'cyano(ethyl)carbamic acid|C4H6N2O2|44149408|3d|14|13|O 0.0126 2.068 -0.327|O -1.9307 1.0027 0.1204|N 0.078 -0.1785 0.2187|N 2.5811 -0.0403 -0.0518|C -0.5479 -1.4468 0.5879,2-1|C -0.9145 -2.2612 -0.6355,4-1|C -0.7078 0.9622 0.0144,0-1,1-2,2-1|C 1.4292 -0.1061 0.073,2-1,3-3|H 0.1391 -2.009 1.2312,4-1|H -1.4522 -1.2414 1.1719,4-1|H -1.6126 -1.7155 -1.279,5-1|H -0.0278 -2.4984 -1.2326,5-1|H -1.3878 -3.2024 -0.3395,5-1|H -0.5638 2.8497 -0.4645,0-1',
  'cyano(ethyl)cyanamide|C4H5N3|12295251|3d|12|11|N -0.0695 0.074 -0.0635|N 0.4937 -2.37 0.0584|N 2.0073 1.4742 0.1148|C -1.3395 0.5821 -0.6206,0-1|C -2.3844 0.6577 0.4742,3-1|C 0.241 -1.2383 0.0033,0-1,1-3|C 1.0515 0.8203 0.0333,0-1,2-3|H -1.19 1.5774 -1.0555,3-1|H -1.6839 -0.0754 -1.4273,3-1|H -2.5773 -0.3295 0.9072,4-1|H -2.059 1.3195 1.2839,4-1|H -3.3274 1.0442 0.0753,4-1',
  'cyano(hydroxy)cyanamide|C2HN3O|23128833|3d|7|6|O -0.0082 1.762 -0.2161|N -2.0E-4 0.4532 0.3576,0-1|N 2.0779 -0.8512 -0.1521|N -2.0725 -0.8587 -0.1518|C 1.1119 -0.2508 0.081,1-1,2-3|C -1.1089 -0.2545 0.0814,1-1,3-3|H -0.5579 2.2798 0.3972,0-1',
  'cyano(methyl)carbamic acid|C3H4N2O2|17869003|3d|11|10|O 0.7136 1.6505 0.0014|O 2.1693 -0.0794 -8.0E-4|N -0.1238 -0.5053 0|N -2.4251 0.5251 -6.0E-4|C 0.0253 -1.9594 9.0E-4,2-1|C 1.0076 0.3194 -8.0E-4,0-1,1-2,2-1|C -1.3669 0.0489 -1.0E-4,2-1,3-3|H -0.4588 -2.364 -0.8932,4-1|H -0.4588 -2.363 0.8955,4-1|H 1.0778 -2.254 0.0011,4-1|H 1.5246 2.2024 0.0018,0-1',
  'cyanocarbamic acid|C2H2N2O2|18422861|3d|8|7|O -2.0813 -0.7283 5.0E-4|O -1.0928 1.3143 0|N 0.1707 -0.638 -4.0E-4|N 2.5506 0.1644 4.0E-4|C -0.9982 0.0927 -3.0E-4,0-1,1-2,2-1|C 1.4509 -0.2051 -2.0E-4,2-1,3-3|H 0.074 -1.6499 -3.0E-4,2-1|H -2.9223 -0.2234 0.0010,0-1',
  'cyanocyanamide|C2HN3|10443|3d|6|5|N 0 -0.8606 0|N -2.0781 0.5362 0|N 2.0781 0.5361 0|C -1.1111 -0.1058 0,0-1,1-3|C 1.1111 -0.1058 0,0-1,2-3|H -1.0E-4 -1.8282 0.3472,0-1',
  'cyanoformamidine|C2H3N3|18670666|3d|8|7|N 1.2787 -1.1443 0|N 1.003 1.2413 0|N -2.0121 -0.0865 1.0E-4|C 0.5832 0.0246 0,0-1,1-2|C -0.8527 -0.0351 -1.0E-4,2-3,3-1|H 0.8162 -2.0477 0,0-1|H 2.2931 -1.149 1.0E-4,0-1|H 0.2417 1.9282 0,1-1',
  'cyanoformic acid [(E)-carbonocyanidoyloxyazo] ester|C4N4O4|22627833|3d|12|11|O -1.6807 -0.399 7.0E-4|O 1.6808 0.3984 3.0E-4|O -2.729 1.6705 -2.0E-4|O 2.7294 -1.6707 0|N -0.506 0.3616 0.0014,0-1|N 0.506 -0.3621 0.0015,1-1,4-2|N -5.0006 -0.8452 -0.0022|N 5.0 0.8465 -0.0014|C -2.7454 0.4483 7.0E-4,0-1,2-2|C 2.7455 -0.4485 3.0E-4,1-1,3-2|C -3.9937 -0.2688 -2.0E-4,6-3,8-1|C 3.9937 0.269 -0.0010,7-3,9-1',
  'cyanoformic acid ethyl ester|C4H5NO2|69336|3d|12|11|O 0.6042 0.3802 9.0E-4|O -0.4976 -1.655 -3.0E-4|N -2.7167 0.9105 -5.0E-4|C 1.8625 -0.2772 -5.0E-4,0-1|C 2.9622 0.7631 -3.0E-4,3-1|C -0.4915 -0.4332 8.0E-4,0-1,1-2|C -1.7231 0.3115 0,2-3,5-1|H 1.9512 -0.9068 0.892,3-1|H 1.95 -0.9052 -0.8943,3-1|H 3.9481 0.2899 -0.0013,4-1|H 2.8804 1.4111 -0.8792,4-1|H 2.8814 1.4095 0.8799,4-1',
  'cyanoformic acid methyl ester|C3H3NO2|28660|3d|9|8|O -0.9209 0.7748 -7.0E-4|O -0.3911 -1.4779 2.0E-4|N 2.4132 0.4306 6.0E-4|C -2.3173 0.4606 8.0E-4,0-1|C -0.0828 -0.2955 -8.0E-4,0-1,1-2|C 1.2989 0.1073 -1.0E-4,2-3,4-1|H -2.8772 1.3997 7.0E-4,3-1|H -2.5776 -0.1035 0.9016,3-1|H -2.5793 -0.1047 -0.8986,3-1',
  'cyanoformimidic acid methyl ester|C3H4N2O|83385|3d|10|9|O -0.9847 0.7131 -0.2802|N -0.3149 -1.5391 -8.0E-4|N 2.3927 0.4762 0.1071|C -2.2986 0.4881 0.2456,0-1|C -0.0807 -0.2764 -0.0909,0-1,1-2|C 1.2862 0.1381 0.0192,2-3,4-1|H -2.8928 -0.07 -0.4834,3-1|H -2.768 1.4621 0.4081,3-1|H -2.2617 -0.0414 1.203,3-1|H -1.3149 -1.73 -0.1082,1-1',
  'cyanoformyl chloride|C2ClNO|18949013|3d|5|4|Cl -1.4601 1.2685 0|O -0.9469 -1.3393 0|N 2.0416 0.2199 0|C -0.53 -0.1885 -1.0E-4,0-1,1-2|C 0.8954 0.0394 0,2-3,3-1',
  'cyanogen azide|CN4|136583|3d|5|4|N -0.0565 -0.8474 1.0E-4|N -1.0598 -0.1099 -1.0E-4,0-2|N -1.9895 0.5525 1.0E-4,1-2|N 2.0412 0.5161 0|C 1.0645 -0.1113 -1.0E-4,0-1,3-3',
  'cyanogen bromide|CBrN|10476|3d|3|2|Br 1.6537 0 0|N -1.4068 0 0|C -0.2468 0 0,0-1,1-3',
  'cyanogen chloride|CClN|10477|3d|3|2|Cl -1.556 0 0|N 1.358 0 0|C 0.198 0 0,0-1,1-3',
  'cyanogen isocyanate|C2N2O|140920|3d|5|4|O -1.9731 -0.5648 0|N -0.083 0.8321 0|N 2.033 -0.5042 0|C -1.0228 0.1296 0,0-2,1-2|C 1.0459 0.1073 -1.0E-4,1-1,2-3',
  'cyanogen isocyanide|C2N2|18431933|3d|4|3|N -0.7245 0 0|N 1.8896 0 0|C 0.7295 0 0,0-1,1-3|C -1.8946 0 0,0-3',
  'cyanogen|C2N2|9999|3d|4|3|N 1.8461 0 0|N -1.8461 0 0|C 0.6861 0 0,0-3|C -0.6861 0 0,1-3,2-1',
  'cyanoiminocyanamide|C2N4|13040224|3d|6|5|N 0.3603 -0.508 0|N -0.3603 0.5079 0,0-2|N 2.7727 0.154 0|N -2.7727 -0.1539 0|C 1.652 -0.1476 0,0-1,2-3|C -1.6519 0.1476 0,1-1,3-3',
  'cyanomethyl(methyl)carbamic acid|C4H6N2O2|17993315|3d|14|13|O 1.0443 -1.6407 -0.3439|O 2.3862 -0.1231 0.6425|N 0.3424 0.556 -0.2572|N -2.7785 -0.4394 0.748|C -0.8935 0.2141 -0.9536,2-1|C 0.5071 1.955 0.1085,2-1|C 1.3349 -0.3718 0.059,0-1,1-2,2-1|C -1.943 -0.1502 -0.0034,3-3,4-1|H -0.7069 -0.6238 -1.6335,4-1|H -1.2003 1.0647 -1.5719,4-1|H 0.5148 2.5599 -0.803,5-1|H 1.4425 2.1206 0.6494,5-1|H -0.3286 2.2598 0.745,5-1|H 1.7588 -2.2702 -0.1082,0-1',
  'cyanomethyl(oxido)ammonium|C2H4N2O|20427514|3d|9|8|O -1.6428 -0.8704 0.1895|N -1.3278 0.3161 -0.3777,0-1|N 2.0316 -0.5048 -0.1038|C -0.1331 0.9295 0.2427,1-1|C 1.0721 0.1296 0.0493,2-3,3-1|H -0.045 1.9092 -0.2356,3-1|H -0.3822 1.0641 1.2994,3-1|H -1.1539 0.2386 -1.399,1-1|H -2.1033 1.0013 -0.2956,1-1',
  'cyanomethylcarbamic acid|C3H4N2O2|17974241|3d|11|10|O 2.3796 -0.3556 0.7695|O 1.3825 1.225 -0.5122|N 0.3547 -0.8217 -0.0906|N -2.7177 0.4655 0.6676|C -0.8632 -0.6144 -0.8392,2-1|C 1.3599 0.1138 0.0025,0-1,1-2,2-1|C -1.8959 -0.0126 0.0024,3-3,4-1|H -1.1877 -1.5913 -1.2102,4-1|H -0.6497 0.0261 -1.7011,4-1|H 0.4716 -1.7007 0.4045,2-1|H 3.1075 0.2973 0.8486,0-1',
  'cyanomethyliminourea|C3H4N4O|21987810|3d|12|11|O 1.8997 -1.3982 -0.0039|N -0.2417 0.0251 -0.0048|N 0.8275 0.6683 2.0E-4,1-2|N 3.1132 0.5299 0.0064|N -3.53 -0.6233 0.0061|C -1.4046 0.9113 -0.0053,1-1|C 1.9237 -0.167 8.0E-4,0-2,2-1,3-1|C -2.5878 0.054 5.0E-4,4-3,5-1|H -1.4026 1.5486 -0.8968,5-1|H -1.3991 1.5554 0.8813,5-1|H 3.1311 1.5442 0.01,3-1|H 4.0066 0.0493 0.0073,3-1',
  'cyanomethylurea|C3H5N3O|80065|3d|12|11|O 1.3513 1.2234 -0.5268|N 0.3496 -0.8303 -0.0925|N 2.4203 -0.339 0.7718|N -2.7176 0.463 0.6767|C -0.8691 -0.6155 -0.8383,1-1|C 1.3639 0.1127 0.0012,0-2,1-1,2-1|C -1.8984 -0.0144 0.0079,3-3,4-1|H -1.1974 -1.59 -1.2123,4-1|H -0.6558 0.0271 -1.6986,4-1|H 0.46 -1.7093 0.4041,1-1|H 2.4132 -1.2589 1.1994,2-1|H 3.238 0.2395 0.9327,2-1',
  'cyanourea|C2H3N3O|75161|3d|9|8|O -1.055 1.3225 0|N 0.1743 -0.6469 0|N -2.1261 -0.7117 -1.0E-4|N 2.5543 0.1564 -1.0E-4|C -1.0023 0.0935 1.0E-4,0-2,1-1,2-1|C 1.4548 -0.2138 1.0E-4,1-1,3-3|H 0.0795 -1.6588 2.0E-4,1-1|H -2.0577 -1.7238 -1.0E-4,2-1|H -3.0584 -0.3117 -2.0E-4,2-1',
  'diacetamide|C4H7NO2|12263|3d|14|13|O 1.4126 -1.2387 0.0021|O -1.4128 -1.2388 -0.0045|N -1.0E-4 0.6228 0.0038|C 1.2341 -0.0239 0.0049,0-2,2-1|C -1.2342 -0.024 -9.0E-4,1-2,2-1|C 2.381 0.9511 -0.0062,3-1|C -2.3805 0.9515 7.0E-4,4-1|H -2.0E-4 1.6402 0.0040,2-1|H 3.3262 0.4099 0.091,5-1|H 2.3822 1.5068 -0.948,5-1|H 2.2873 1.6495 0.8303,5-1|H -2.3264 1.5897 -0.8857,6-1|H -2.3386 1.5714 0.9008,6-1|H -3.3287 0.4071 -0.0116,6-1',
  'diamino(2-aminoethyl)amine|C2H10N4|21289743|3d|16|15|N -1.0044 -0.0033 -0.3191|N 2.6856 0.1693 0.1943|N -2.0039 0.9622 0.0193,0-1|N -1.3574 -1.2806 0.2187,0-1|C 0.2522 0.4134 0.2937,0-1|C 1.428 -0.261 -0.4069,1-1,4-1|H 0.2718 0.2188 1.3764,4-1|H 0.3859 1.4992 0.1757,4-1|H 1.4347 -0.0085 -1.4737,5-1|H 1.3684 -1.3511 -0.3243,5-1|H 2.7871 1.1785 0.0942,1-1|H 3.4636 -0.2474 -0.3154,1-1|H -1.8156 1.8302 -0.4817,2-1|H -2.9053 0.6356 -0.3267,2-1|H -2.3029 -1.5126 -0.0832,3-1|H -0.7584 -1.9978 -0.1882,3-1',
  'diamino(butyl)amine|C4H13N3|18702311|3d|20|19|N -1.5642 0.0467 0.3344|N -2.6391 -0.8659 0.0933,0-1|N -1.8638 1.3182 -0.2481,0-1|C 0.8843 0.1476 0.2904|C -0.37 -0.4788 -0.3164,0-1,3-1|C 2.1506 -0.4062 -0.3638,3-1|C 3.4022 0.2383 0.2102,5-1|H 0.9155 -0.0501 1.3696,3-1|H 0.8729 1.2368 0.1637,3-1|H -0.3913 -0.3369 -1.4066,4-1|H -0.2947 -1.5634 -0.1501,4-1|H 2.1202 -0.2278 -1.445,5-1|H 2.2034 -1.4909 -0.215,5-1|H 3.4797 0.0544 1.2865,6-1|H 4.2951 -0.1741 -0.27,6-1|H 3.3975 1.3206 0.0457,6-1|H -2.4795 -1.7208 0.6256,1-1|H -3.4985 -0.4658 0.4675,1-1|H -2.7767 1.624 0.0863,2-1|H -1.2019 2.0133 0.0947,2-1',
  'diamino(dimethylamino)amine|C2H10N4|23553853|3d|16|15|N 0.6714 -0.2687 0.3343|N -0.6638 0.282 0.2644,0-1|N -1.6536 -0.668 0.6405,1-1|N -1.0116 0.9356 -0.9561,1-1|C 1.022 -1.0903 -0.8248,0-1|C 1.6356 0.8094 0.5417,0-1|H 0.3088 -1.9096 -0.9677,4-1|H 1.9993 -1.5604 -0.6647,4-1|H 1.0802 -0.5147 -1.7558,4-1|H 1.3738 1.4032 1.4254,5-1|H 1.7136 1.4852 -0.3177,5-1|H 2.6314 0.3926 0.7316,5-1|H -1.768 -1.3472 -0.1101,2-1|H -2.5513 -0.194 0.7286,2-1|H -1.9504 1.3217 -0.8665,3-1|H -0.3955 1.7343 -1.0974,3-1',
  'diamino(ethyl)amine|C2H9N3|19855761|3d|14|13|N 0.4741 -0.0109 0.3488|N 1.6647 0.679 -0.0368,0-1|N 0.4975 -1.3488 -0.1526,0-1|C -0.6625 0.6781 -0.2615,0-1|C -1.9738 0.0025 0.1021,3-1|H -0.7047 1.7105 0.1101,3-1|H -0.575 0.7342 -1.3558,3-1|H -2.0931 -0.973 -0.3801,4-1|H -2.0709 -0.1284 1.1854,4-1|H -2.8122 0.6256 -0.2286,4-1|H 1.6839 1.5937 0.4134,1-1|H 2.4704 0.1745 0.3307,1-1|H 1.4082 -1.7586 0.0515,2-1|H -0.1734 -1.9149 0.366,2-1',
  'diamino(ethynyl)amine|C2H5N3|21350990|3d|10|9|N -0.5456 7.0E-4 0.1662|N -1.2311 1.1795 -0.0738,0-1|N -1.2188 -1.1851 -0.0735,0-1|C 0.9 0.0020 0.0419,0-1|C 2.0955 0.0030 -0.0608,3-3|H -1.3595 1.2787 -1.0801,1-1|H -2.1665 1.0904 0.3206,1-1|H -0.7405 -1.9477 0.4045,2-1|H -1.1727 -1.3932 -1.07,2-1|H 3.1566 0.0039 -0.1521,4-1',
  'diamino(methyl)amine|CH7N3|18466341|3d|11|10|N -3.0E-4 0.0207 0.3744|N -1.1814 0.6496 -0.1273,0-1|N 1.1609 0.6854 -0.1274,0-1|C 0.0208 -1.3557 -0.1197,0-1|H 0.9069 -1.8858 0.2503,3-1|H 0.0217 -1.4147 -1.216,3-1|H -0.8485 -1.9128 0.2504,3-1|H -1.9981 0.2413 0.3266,1-1|H -1.1732 1.6305 0.1491,1-1|H 1.1226 1.6656 0.149,2-1|H 1.9897 0.3025 0.3266,2-1',
  'diamino(propyl)amine|C3H11N3|18699425|3d|17|16|N 1.0178 -0.0022 -0.3193|N 1.3627 -1.2803 0.2225,0-1|N 2.0195 0.9595 0.0238,0-1|C -0.2405 0.4204 0.284,0-1|C -1.416 -0.269 -0.4042,3-1|C -2.7434 0.1716 0.1933,4-1|H -0.2636 0.2436 1.369,3-1|H -0.381 1.5024 0.1462,3-1|H -1.4134 -0.0371 -1.4764,4-1|H -1.345 -1.3586 -0.3094,4-1|H -2.7963 -0.0769 1.2581,5-1|H -2.8844 1.2517 0.0844,5-1|H -3.5728 -0.331 -0.3141,5-1|H 0.7702 -1.997 -0.1947,1-1|H 2.3126 -1.5118 -0.0656,1-1|H 2.921 0.63 -0.3189,2-1|H 1.8362 1.8286 -0.4771,2-1',
  'diamino(sec-butyl)amine|C4H13N3|17835307|3d|20|19|N 0.8586 0.2701 -0.3209|N 2.0747 -0.4798 -0.2928,0-1|N 1.0756 1.5782 0.2115,0-1|C -0.109 -0.4106 0.5396,0-1|C -1.4377 0.3591 0.6053,3-1|C -0.3365 -1.8232 0.0032,3-1|C -2.1256 0.5062 -0.746,4-1|H 0.27 -0.4964 1.5694,3-1|H -2.1212 -0.1786 1.276,4-1|H -1.3123 1.3479 1.0616,4-1|H 0.5158 -2.4822 0.2042,5-1|H -0.5238 -1.8384 -1.0767,5-1|H -1.201 -2.2865 0.4932,5-1|H -1.4991 1.0347 -1.4704,6-1|H -2.4059 -0.4628 -1.1688,6-1|H -3.0482 1.0846 -0.6269,6-1|H 2.008 -1.2558 -0.9508,1-1|H 2.8302 0.1046 -0.6491,1-1|H 1.9332 1.9581 -0.1876,2-1|H 0.3355 2.2005 -0.1117,2-1',
  'diamino-(2-amino-1-methyl-ethyl)amine|C3H12N4|19426530|3d|19|18|N 1.0913 -0.1719 0.3228|N -2.5839 -0.2688 -0.2315|N 2.1071 0.6734 -0.2196,0-1|N 1.3123 -1.5256 -0.0768,0-1|C -0.1934 0.2561 -0.2342,0-1|C -1.2953 -0.6761 0.2797,1-1,4-1|C -0.4381 1.7129 0.1595,4-1|H -0.1778 0.2029 -1.3344,4-1|H -1.1444 -1.7144 -0.0333,5-1|H -1.3289 -0.664 1.3759,5-1|H -1.4311 2.0499 -0.1577,6-1|H -0.3811 1.8514 1.2457,6-1|H 0.2678 2.4051 -0.3121,6-1|H -3.3014 -0.9201 0.0841,1-1|H -2.5859 -0.3126 -1.2496,1-1|H 2.1647 1.5277 0.3342,2-1|H 3.0127 0.2213 -0.0988,2-1|H 2.3089 -1.7303 -0.0145,3-1|H 0.8739 -2.1499 0.6001,3-1',
  'diamino-[2-(dimethylamino)ethyl]amine|C4H14N4|20647756|3d|22|21|N 1.8358 0.1974 0.2609|N -1.8548 0.2508 -0.2539|N -2.8782 0.6265 0.6724,1-1|N -2.1419 -1.0396 -0.8007,1-1|C 0.5815 0.2586 -0.4887,0-1|C -0.595 0.1637 0.4742,1-1,4-1|C 2.939 0.7182 -0.5456,0-1|C 2.1137 -1.1755 0.6813,0-1|H 0.5075 1.2238 -1.0088,4-1|H 0.5512 -0.5174 -1.2641,4-1|H -0.566 -0.742 1.0937,5-1|H -0.5063 1.01 1.1724,5-1|H 2.7618 1.7658 -0.8136,6-1|H 3.0833 0.1444 -1.4683,6-1|H 3.8755 0.6978 0.0231,6-1|H 1.3669 -1.5513 1.3864,7-1|H 3.0707 -1.2211 1.2146,7-1|H 2.1706 -1.8673 -0.1672,7-1|H -2.74 1.5981 0.9496,2-1|H -3.7778 0.6029 0.1938,2-1|H -3.0867 -1.0297 -1.1831,3-1|H -1.5286 -1.2162 -1.5953,3-1',
  'diamino-[2-(methylamino)ethyl]amine|C3H12N4|20647754|3d|19|18|N -1.533 -0.0415 -0.3338|N 2.0888 0.383 0.3457|N -2.6023 0.8749 -0.0818,0-1|N -1.8394 -1.317 0.2367,0-1|C -0.3347 0.4704 0.3193,0-1|C 0.9117 -0.1551 -0.2937,1-1,4-1|C 3.3089 -0.2147 -0.1924,1-1|H -0.3619 0.3189 1.4088,4-1|H -0.2584 1.5575 0.1649,4-1|H 0.9367 0.0595 -1.3696,5-1|H 0.8925 -1.2448 -0.1725,5-1|H 2.0492 0.2123 1.3503,1-1|H 3.4049 -0.0189 -1.2652,6-1|H 3.3354 -1.2955 -0.0198,6-1|H 4.1786 0.2279 0.3029,6-1|H -2.4394 1.7336 -0.6072,2-1|H -3.4649 0.483 -0.4575,2-1|H -2.7558 -1.6128 -0.0973,3-1|H -1.184 -2.0132 -0.1161,3-1',
  'diamino-[3-(methylamino)propyl]amine|C4H14N4|20647755|3d|22|21|N -2.153 0.0339 0.3157|N 2.7656 0.3405 0.3557|N -3.19 -0.9164 0.0547,0-1|N -2.4688 1.2831 -0.3056,0-1|C 0.3193 0.1876 0.3364|C -0.9196 -0.4676 -0.2779,0-1,4-1|C 1.6266 -0.309 -0.2836,1-1,4-1|C 4.0199 -0.1521 -0.1954,1-1|H 0.3291 -0.0083 1.4172,4-1|H 0.269 1.2771 0.2145,4-1|H -0.8234 -1.5468 -0.0879,5-1|H -0.9116 -0.353 -1.3717,5-1|H 1.6225 -0.0879 -1.3576,6-1|H 1.6923 -1.3972 -0.1631,6-1|H 2.7447 0.1595 1.3589,1-1|H 4.0897 0.0535 -1.2685,7-1|H 4.1383 -1.2277 -0.028,7-1|H 4.8569 0.3578 0.2917,7-1|H -3.0261 -1.7539 0.613,2-1|H -4.075 -0.5346 0.3859,2-1|H -3.3978 1.5732 -0.0027,3-1|H -1.8335 2.0026 0.0371,3-1',
  'diaminocarbamic acid|CH5N3O2|20096624|3d|11|10|O -1.3072 1.1607 0|O -1.3861 -1.0972 -1.0E-4|N 0.6672 -0.0095 1.0E-4|N 1.3988 -1.1785 0,2-1|N 1.3421 1.1935 -1.0E-4,2-1|C -0.7147 -0.069 1.0E-4,0-1,1-2,2-1|H 2.0117 -1.1421 -0.8134,3-1|H 2.0108 -1.1428 0.814,3-1|H 1.0297 1.718 -0.8161,4-1|H 1.0296 1.7183 0.8158,4-1|H -2.2858 1.0927 -1.0E-4,0-1',
  'diaminocyanamide|CH4N4|20346038|3d|9|8|N -0.5051 -0.0010 0.2872|N -1.1316 1.1556 -0.1269,0-1|N -1.1609 -1.1424 -0.1282,0-1|N 1.9724 -0.0078 -0.1053|C 0.8252 -0.0044 0.0732,0-1,3-3|H -1.2595 1.0747 -1.1355,1-1|H -2.0671 1.1372 0.277,1-1|H -0.8153 -1.9098 0.4482,2-1|H -2.1389 -1.0225 0.1325,2-1',
  'diaminoiminioazanide|H4N4|21585070|3d|8|7|N -1.0E-4 0.0484 2.0E-4|N -1.253 -0.674 -1.0E-4,0-1|N 1.253 -0.6741 -1.0E-4,0-1|N 1.0E-4 1.2997 -1.0E-4,0-2|H -1.9673 -0.1301 0.4784,1-1|H -1.1416 -1.5625 0.4826,1-1|H 1.9671 -0.13 -0.4787,2-1|H 1.1413 -1.5624 -0.4833,2-1',
  'diaminomethanediol|CH6N2O2|17885030|3d|11|10|O -0.8401 0.0996 -1.1557|O -0.8419 -0.0956 1.1548|N 0.849 1.1757 0.0962|N 0.8433 -1.1797 -0.0952|C -0.0103 1.0E-4 0,0-1,1-1,2-1,3-1|H 1.4031 1.2527 -0.7554,2-1|H 0.2726 2.0147 0.1377,2-1|H 0.255 -2.0055 -0.1963,3-1|H 1.3975 -1.1199 -0.9482,3-1|H -0.9495 1.0468 -1.3428,0-1|H -0.9427 0.8065 1.5021,1-1',
  'diaminomethanol|CH6N2O|19438253|3d|10|9|O -0.2836 1.3341 0.1174|N 1.3072 -0.4298 0.1121|N -1.0213 -0.9207 0.1117|C -0.0024 0.0164 -0.3413,0-1,1-1,2-1|H -0.0063 0.0455 -1.4353,3-1|H 2.0103 0.2483 -0.1781,1-1|H 1.3224 -0.435 1.131,1-1|H -0.8305 -1.8407 -0.2823,2-1|H -1.9278 -0.6341 -0.2546,2-1|H -0.2989 1.2906 1.0883,0-1',
  'diaminomethyl(dimethyl)amine|C3H11N3|10439104|3d|17|16|N -0.6859 -0.2627 0.3466|N 1.6723 -0.7896 0.415|N 0.9858 1.1707 -0.7624|C 0.6825 0.2885 0.3646,0-1,1-1,2-1|C -1.7078 0.7833 0.3917,0-1|C -0.9469 -1.1902 -0.7555,0-1|H 0.8026 0.8686 1.2877,3-1|H -2.6953 0.3398 0.5627,4-1|H -1.7587 1.3675 -0.5337,4-1|H -1.5281 1.4685 1.2277,4-1|H -1.9617 -1.5977 -0.6772,5-1|H -0.2749 -2.0542 -0.7261,5-1|H -0.8525 -0.7089 -1.7352,5-1|H 1.5095 -1.3527 1.2486,1-1|H 2.6021 -0.386 0.5196,1-1|H 0.4034 2.005 -0.7106,2-1|H 1.9479 1.4966 -0.6798,2-1',
  'diaminomethyl(methyl)amine|C2H9N3|20670441|3d|14|13|N 0.7661 -0.4707 0.3982|N -0.8122 1.3433 0.1254|N -1.5323 -0.9078 -0.0287|C -0.426 0.0040 -0.3066,0-1,1-1,2-1|C 2.0043 0.0311 -0.1884,0-1|H -0.2609 -0.0035 -1.3901,3-1|H 0.7822 -1.4895 0.3474,0-1|H 2.0613 1.1227 -0.1372,4-1|H 2.1113 -0.2856 -1.231,4-1|H 2.8566 -0.3665 0.3715,4-1|H -1.6452 1.6331 -0.3852,1-1|H -0.0806 2.0058 -0.1267,1-1|H -1.7315 -0.8897 0.9704,2-1|H -2.3731 -0.5653 -0.4916,2-1',
  'diaminomethyl(propyl)amine|C4H13N3|22967923|3d|20|19|N 0.3213 0.4481 0.3013|N 1.9598 -1.3312 0.2287|N 2.6198 0.9219 -0.0838|C -0.8814 -0.1369 -0.282,0-1|C -2.1558 0.3817 0.3735,3-1|C 1.5507 -0.0436 -0.3231,0-1,1-1,2-1|C -3.4146 -0.24 -0.2145,4-1|H -0.857 -1.2288 -0.1844,3-1|H -0.9195 0.0959 -1.3532,3-1|H -2.1309 0.1725 1.45,4-1|H -2.2127 1.4713 0.2618,4-1|H 1.4278 -0.1332 -1.4084,5-1|H 0.3557 0.2725 1.3042,0-1|H -3.4953 -0.0217 -1.284,6-1|H -3.4114 -1.3269 -0.0843,6-1|H -4.3036 0.16 0.2831,6-1|H 2.8252 -1.6271 -0.2208,1-1|H 1.2638 -2.038 -0.0027,1-1|H 2.3283 1.834 -0.4328,2-1|H 2.7469 1.0309 0.9213,2-1',
  'diaminomethylamine|CH7N3|10285776|3d|11|10|N -1.1117 0.8127 0.1177|N -0.1498 -1.3679 0.1174|N 1.261 0.554 0.1179|C 5.0E-4 0.0012 -0.353,0-1,1-1,2-1|H -0.0027 -0.0033 -1.4472,3-1|H -1.099 0.8383 1.1362,0-1|H -0.9806 1.7748 -0.1916,0-1|H 0.6539 -1.9159 -0.1861,1-1|H -0.1283 -1.3747 1.1361,1-1|H 1.2541 0.5816 1.1363,2-1|H 1.3405 1.5216 -0.1915,2-1',
  'diaminomethylenecarbamic acid|C2H5N3O2|15590749|3d|12|11|O 2.177 -0.8636 -0.3039|O 1.3766 1.1699 0.2801|N 0.0012 -0.7183 0.1965|N -2.4057 -0.6634 0.0806|N -1.1821 1.2163 -0.3241|C -1.1436 -0.1199 -0.0015,2-2,3-1,4-1|C 1.1767 -0.0211 0.0722,0-1,1-2,2-1|H -2.5404 -1.641 0.3145,3-1|H -3.2353 -0.1062 -0.0918,3-1|H -0.3493 1.7826 -0.4348,4-1|H -2.0681 1.687 -0.4752,4-1|H 3.0348 -0.3955 -0.3902,0-1',
  'diaminomethyleneurea|C2H6N4O|8859|3d|13|12|O 1.3523 -1.1737 -0.3354|N 0.0035 0.7098 -0.1894|N -2.3229 0.7636 -0.1179|N -1.3189 -1.2258 0.3659|N 2.2291 0.8181 0.342|C -1.1306 0.0906 0.0096,1-2,2-1,3-1|C 1.1874 0.0174 -0.0748,0-2,1-1,4-1|H -3.2121 0.3006 0.0348,2-1|H -2.3456 1.7453 -0.372,2-1|H -0.539 -1.8581 0.5077,3-1|H -2.2498 -1.6065 0.497,3-1|H 2.0909 1.8029 0.5423,4-1|H 3.1657 0.4468 0.4601,4-1',
  'diaminomethylurea|C2H8N4O|20753385|3d|15|14|O -1.4992 -1.0393 -0.6995|N -0.0181 0.5087 0.205|N 1.6585 -1.0401 0.7759|N 2.2111 0.9259 -0.4559|N -2.2848 0.7667 0.4825|C 1.2114 -0.1105 -0.2471,1-1,2-1,3-1|C -1.2789 -0.0114 -0.061,0-2,1-1,4-1|H 1.022 -0.6507 -1.1803,5-1|H 0.0526 1.344 0.7772,1-1|H 2.5493 -1.4471 0.4944,2-1|H 1.8414 -0.5254 1.636,2-1|H 1.889 1.5613 -1.1845,3-1|H 3.0689 0.5011 -0.8049,3-1|H -2.0812 1.6118 1.0054,4-1|H -3.2613 0.5147 0.3726,4-1',
  'diazene|H2N2|123195|3d|4|3|N 0.6218 0 0|N -0.6218 0 0,0-2|H 0.9975 0.9451 -0.1346,0-1|H -0.9975 -0.9451 0.1346,1-1',
  'diazenyl(dihydroxy)amine|H3N3O2|21693376|3d|8|7|O -0.4243 -1.4078 0.0065|O -1.6335 0.6881 0.0741|N -0.4153 9.0E-4 -0.0954,0-1,1-1|N 0.7328 0.7186 -0.0581,2-1|N 1.7404 2.0E-4 0.0729,3-2|H -1.3791 -1.5795 0.0499,0-1|H -2.0939 0.0904 0.6858,1-1|H 2.5998 0.56 0.0992,4-1',
  'diazenyl(dimethyl)amine|C2H7N3|15178355|3d|12|11|N 0.419 -0.0093 0.1389|N -0.7473 0.7057 0.0855,0-1|N -1.7615 0.011 -0.1047,1-2|C 0.4585 -1.4534 -0.0143,0-1|C 1.6313 0.746 -0.1055,0-1|H 1.4032 -1.8324 0.3869,3-1|H 0.3869 -1.7012 -1.0768,3-1|H -0.3573 -1.9219 0.5432,3-1|H 1.4922 1.7861 0.2042,4-1|H 1.8657 0.7063 -1.1727,4-1|H 2.4508 0.3116 0.4737,4-1|H -2.6103 0.5864 -0.1375,2-1',
  'diazenyl(methyl)diazene|CH4N4|15857755|3d|9|8|N 0.9994 0.4609 0|N 0.0174 -0.3063 1.0E-4,0-2|N -1.1479 0.4435 0,1-1|N -2.1298 -0.3203 0,2-2|C 2.2609 -0.2779 0,0-1|H 2.3487 -0.906 -0.8928,4-1|H 2.3487 -0.9062 0.8926,4-1|H 3.0944 0.4306 0,4-1|H -3.0125 0.2028 -1.0E-4,3-1',
  'diazenyl(methylene)amine|CH3N3|21214129|3d|7|6|N 0.5072 0.4598 0|N -0.5324 -0.4595 0,0-1|N -1.619 0.1463 0,1-2|C 1.6442 -0.1466 0,0-2|H 2.5761 0.4398 0,3-1|H 1.747 -1.2455 0,3-1|H -2.4119 -0.5048 0,2-1',
  'diazenyldiazene|H2N4|19878547|3d|6|5|N -0.5195 -0.4598 0|N 0.5184 0.4578 0,0-1|N -1.6041 0.1493 0,0-2|N 1.6051 -0.1474 0,1-2|H -2.3991 -0.4992 0,2-1|H 2.3978 0.5039 0,3-1',
  'diazenyliminioazanide|H2N4|20544661|3d|6|5|N -0.5367 -0.4035 0|N 0.5615 0.4493 0,0-1|N 1.6466 -0.1643 0,1-2|N -1.6714 0.1186 0,0-2|H -0.3873 -1.4126 -4.0E-4,0-1|H 2.4434 0.4823 0,2-1',
  'diazenylmethanol|CH4N2O|152172|3d|8|7|O 1.5095 -0.4769 -0.1207|N -0.7618 0.4699 -0.2719|N -1.3515 -0.549 0.134,1-2|C 0.6038 0.556 0.2586,0-1,1-1|H 0.5783 0.59 1.3539,3-1|H 1.0391 1.504 -0.0741,3-1|H 1.4322 -0.5725 -1.0851,0-1|H -2.3055 -0.6045 -0.2396,2-1',
  'diazenylmethyl(methylene)amine|C2H5N3|22969650|3d|10|9|N -1.187 0.4404 0.0010|N 1.2077 0.4397 -0.0020|N 2.2523 -0.2386 0.0033,1-2|C 0.0082 -0.4081 -0.0039,0-1,1-1|C -2.2812 -0.2335 0.0016,0-2|H 0.0129 -1.0427 -0.8997,3-1|H 0.0148 -1.0503 0.8865,3-1|H -3.2485 0.2925 0.0051,4-1|H -2.3164 -1.3362 -0.0015,4-1|H 3.087 0.3579 0.0045,2-1',
  'diazenylmethylamine|CH5N3|20826378|3d|9|8|N -1.8092 0.17 -0.0031|N 0.6096 0.4539 0.0036|N 1.7101 -0.1295 -0.0037,1-2|C -0.5105 -0.4944 0.0032,0-1,1-1|H -0.4503 -1.1388 0.8884,3-1|H -0.4485 -1.1364 -0.8833,3-1|H -1.8998 0.7343 0.8405,0-1|H -2.5476 -0.531 0.042,0-1|H 2.4889 0.5384 -0.0034,2-1',
  'diazocarbamoperoxoic acid|CHN3O3|20523404|3d|8|7|O 1.5837 -0.7309 0|O 2.7011 0.1997 0,0-1|O 0.4211 1.25 0|N -0.6485 -0.8195 0|N -1.7483 -0.2349 0,3-2|N -2.7494 0.3129 0,4-2|C 0.4404 0.0227 1.0E-4,0-1,2-2,3-1|H 2.8786 0.1427 0.9545,1-1',
  'diazoethane|C2H4N2|70695|3d|8|7|N -0.6324 -0.1204 0|N -1.705 0.2669 0,0-2|C 1.7286 0.418 0|C 0.6087 -0.5646 0,0-2,2-1|H 2.3454 0.2497 0.8868,2-1|H 2.3451 0.2501 -0.887,2-1|H 1.3612 1.4473 3.0E-4,2-1|H 0.8256 -1.6417 -3.0E-4,3-1',
  'diazomethane|CH2N2|9550|3d|5|4|N -0.059 1.0E-4 0|N -1.1992 -1.0E-4 0,0-2|C 1.2582 0 0,0-2|H 1.815 0.9177 0.2367,2-1|H 1.8147 -0.9179 -0.2369,2-1',
  'diazomethanone|CN2O|9942114|3d|4|3|O 1.7937 0 0|N -0.6357 0 0|N -1.7757 0 0,1-2|C 0.6177 -1.0E-4 0,0-2,1-2',
  'diazomethoxyethane|C3H6N2O|18987120|3d|12|11|O 0.5205 0.2004 0|N -1.7764 -0.0519 0|N -2.8185 0.411 0,1-2|C 1.7598 -0.4921 0,0-1|C 2.8883 0.5169 0,3-1|C -0.5737 -0.5842 0,0-1,1-2|H 1.8297 -1.1239 0.8929,3-1|H 1.8296 -1.1239 -0.8928,3-1|H 2.8254 1.1661 -0.8796,4-1|H 2.8253 1.1661 0.8796,4-1|H 3.8606 0.0161 -1.0E-4,4-1|H -0.3967 -1.6667 -3.0E-4,5-1',
  'diazomethyl(dimethyl)amine|C3H7N3|358305|3d|13|12|N -0.968 0.0129 0.0091|N 1.4283 -0.2733 0|N 2.4746 0.18 -0.0073,1-2|C -0.8511 1.4763 8.0E-4,0-1|C -2.3016 -0.6024 -0.0112,0-1|C 0.2178 -0.7934 0.0085,0-1,1-2|H -1.8454 1.9328 -0.0077,3-1|H -0.3106 1.7955 -0.8949,3-1|H -0.32 1.8058 0.8985,3-1|H -2.8992 -0.1961 0.8097,4-1|H -2.2267 -1.6869 0.1085,4-1|H -2.7845 -0.3775 -0.9661,4-1|H 0.0584 -1.8812 0.0109,5-1',
  'diazonioformate|CN2O2|23174722|3d|5|4|O 1.1346 -1.1376 -2.0E-4|O 1.1363 1.1368 -2.0E-4|N -0.8815 6.0E-4 4.0E-4|N -1.9691 3.0E-4 -3.0E-4,2-3|C 0.5796 0 4.0E-4,0-1,1-2,2-1',
  'dibromo(methyl)amine|CH3Br2N|139110|3d|7|6|Br 1.5222 -0.8172 0.1085|Br -1.5218 -0.8176 0.1085|N 0 0.1403 -0.3705,0-1,1-1|C -3.0E-4 1.4945 0.1535,2-1|H 0.8767 2.0489 -0.2003,3-1|H -3.0E-4 1.5211 1.2497,3-1|H -0.8776 2.0485 -0.2003,3-1',
  'dibromoamine|Br2HN|123345|3d|4|3|Br -1.5223 0.3527 0|Br 1.5224 0.3527 0|N 0 -0.7054 0,0-1,1-1|H 0 -1.3278 0.8068,2-1',
  'dibromomethane|CH2Br2|3024|3d|5|4|Br -1.6157 -0.354 0|Br 1.6157 -0.3539 0|C -1.0E-4 0.7079 0,0-1,1-1|H -1.0E-4 1.3284 0.8978,2-1|H -1.0E-4 1.3284 -0.8978,2-1',
  'dibromomethylamine|CH3Br2N|21923532|3d|7|6|Br -1.614 -0.8016 0.1202|Br 1.6139 -0.8023 0.12|N 7.0E-4 1.4654 0.1702|C -6.0E-4 0.1384 -0.4105,0-1,1-1,2-1|H 0.0027 0.1841 -1.5023,3-1|H -0.8546 1.9506 -0.0971,2-1|H -0.0247 1.3856 1.1857,2-1',
  'dibromomethylene(methyl)amine|C2H3Br2N|21772046|3d|8|7|Br 2.0882 0.7545 0|Br 0.2222 -1.8904 0|N -0.6454 0.8233 1.0E-4|C -2.006 0.3113 -1.0E-4,2-1|C 0.3409 0.0012 0,0-1,1-1,2-2|H -2.2166 -0.2792 0.8974,3-1|H -2.2164 -0.2793 -0.8975,3-1|H -2.7018 1.1566 -2.0E-4,3-1',
  'dicarbamoyliminioazanide|C2H4N4O2|19936171|3d|12|11|O -1.3553 -1.4474 2.0E-4|O 1.3553 -1.4474 2.0E-4|N 0 0.5091 -6.0E-4|N -2.5453 0.5355 5.0E-4|N 2.5454 0.5356 5.0E-4|N 0 1.7647 1.0E-4,2-2|C -1.4023 -0.225 -3.0E-4,0-2,2-1,3-1|C 1.4023 -0.225 -4.0E-4,1-2,2-1,4-1|H -2.5156 1.5499 4.0E-4,3-1|H -3.4633 0.1034 0.0011,3-1|H 2.5155 1.5499 4.0E-4,4-1|H 3.4633 0.1035 0.0011,4-1',
  'dicarbomethoxyiminioazanide|C4H6N2O4|18507807|3d|16|15|O 2.4712 0.5988 1.0E-4|O -2.4712 0.5989 -1.0E-4|O 1.375 -1.4469 3.0E-4|O -1.375 -1.4467 -3.0E-4|N 0 0.507 1.0E-4|N 1.0E-4 1.762 0,4-2|C 1.3923 -0.2266 4.0E-4,0-1,2-2,4-1|C -1.3923 -0.2265 -2.0E-4,1-1,3-2,4-1|C 3.7411 -0.06 -4.0E-4,0-1|C -3.7411 -0.0601 1.0E-4,1-1|H 4.5216 0.7054 -6.0E-4,8-1|H 3.8499 -0.6726 -0.9005,8-1|H 3.8503 -0.6728 0.8995,8-1|H -4.5217 0.7054 2.0E-4,9-1|H -3.8499 -0.6728 0.9002,9-1|H -3.8503 -0.6728 -0.8999,9-1',
  'dicarboxyiminioazanide|C2H2N2O4|21884679|3d|10|9|O 2.4795 0.5757 -6.0E-4|O -2.495 0.5695 -8.0E-4|O 1.417 -1.4563 3.0E-4|O -1.4149 -1.4486 4.0E-4|N 0.0050 0.4829 -4.0E-4|N 0.0096 1.7397 0.0012,4-2|C 1.4015 -0.2357 -2.0E-4,0-1,2-2,4-1|C -1.4027 -0.2272 0,1-1,3-2,4-1|H 3.3206 0.071 -4.0E-4,0-1|H -3.328 0.0514 -7.0E-4,1-1',
  'dichloro(1-methoxyvinyloxy)amine|C3H5Cl2NO2|18519148|3d|13|12|Cl 1.6331 -0.6756 1.5729|Cl 2.889 -1.0E-4 -0.9447|O -1.2504 -0.7632 -0.4305|O 0.4912 0.8829 -0.241|N 1.3554 -0.282 -0.1225,0-1,1-1,3-1|C -0.8484 0.5105 -0.0615,2-1,3-1|C -2.6147 -1.1179 -0.2401,2-1|C -1.6551 1.4454 0.4672,5-2|H -2.7445 -2.1483 -0.5844,6-1|H -3.2734 -0.4791 -0.8372,6-1|H -2.885 -1.0821 0.8202,6-1|H -1.2618 2.4231 0.7305,7-1|H -2.7093 1.2855 0.6567,7-1',
  'dichloro(difluoro)methane|CCl2F2|6391|3d|5|4|Cl -1.4594 -0.9208 -1.0E-4|Cl 1.4592 -0.921 -2.0E-4|F 2.0E-4 0.8843 1.0887|F 0 0.8847 -1.0884|C 0 0.0728 0,0-1,1-1,2-1,3-1',
  'dichloro(dimethoxy)methane|C3H6Cl2O2|21863392|3d|13|12|Cl 0.9649 1.4644 -1.0617|Cl -0.9654 1.4637 1.062|O -0.8662 -0.3919 -0.8457|O 0.8662 -0.3917 0.8456|C 0 0.3738 0,0-1,1-1,2-1,3-1|C -1.7645 -1.2593 -0.1657,2-1|C 1.765 -1.259 0.1656,3-1|H -2.2403 -1.9026 -0.9114,5-1|H -2.5524 -0.6937 0.3385,5-1|H -1.2368 -1.8963 0.5498,5-1|H 2.2409 -1.9021 0.9113,6-1|H 2.5527 -0.693 -0.3385,6-1|H 1.2376 -1.8961 -0.55,6-1',
  'dichloro(ethyl)amine|C2H5Cl2N|13181257|3d|10|9|Cl 0.4247 -1.6786 -0.1262|Cl 1.9484 0.7772 -0.0266|N 0.3931 0.0252 0.3308,0-1,1-1|C -0.7153 0.7381 -0.2917,2-1|C -2.0508 0.1382 0.1138,3-1|H -0.7015 1.7852 0.0345,3-1|H -0.6283 0.7378 -1.3854,3-1|H -2.2167 -0.8533 -0.3185,4-1|H -2.1417 0.0634 1.2029,4-1|H -2.8649 0.7805 -0.2399,4-1',
  'dichloro(fluoro)methane|CHCl2F|6370|3d|5|4|Cl 1.4581 -0.7426 0.1143|Cl -1.4581 -0.7424 0.1143|F 1.0E-4 1.3643 0.1586|C 0 0.1206 -0.3872,0-1,1-1,2-1|H -1.0E-4 0.2194 -1.4758,3-1',
  'dichloro(isocyanato)methane|C2HCl2NO|18924586|3d|7|6|Cl 1.7553 1.4537 -0.0527|Cl 1.753 -1.455 -0.0526|O -2.4946 2.0E-4 -0.3418|N -0.3534 5.0E-4 0.6274|C 0.7618 2.0E-4 -0.3217,0-1,1-1,3-1|C -1.4221 4.0E-4 0.1415,2-2,3-2|H 0.4513 4.0E-4 -1.3737,4-1',
  'dichloro(isocyano)methane|C2HCl2N|17970378|3d|6|5|Cl -1.2335 1.4586 -0.1956|Cl -1.2333 -1.4588 -0.1955|N 0.9032 1.0E-4 0.1042|C -0.4784 0 0.4612,0-1,1-1,2-1|C 2.0419 0 -0.1743,2-3|H -0.5892 0 1.549,3-1',
  'dichloro(isopropyl)amine|C3H7Cl2N|12279609|3d|13|12|Cl 1.5442 -1.4338 -0.0833|Cl 1.5174 1.4578 -0.0587|N 0.6037 1.0E-4 0.3241,0-1,1-1|C -0.7084 -0.0066 -0.3213,2-1|C -1.4898 1.249 0.0558,3-1|C -1.467 -1.2665 0.0835,3-1|H -0.5959 -0.0159 -1.4141,3-1|H -2.5211 1.1791 -0.3095,4-1|H -1.5395 1.3814 1.1428,4-1|H -1.0708 2.159 -0.3846,4-1|H -1.0352 -2.1793 -0.3386,5-1|H -2.5001 -1.2213 -0.2809,5-1|H -1.5133 -1.3774 1.1732,5-1',
  'dichloro(methoxy)methane|C2H4Cl2O|21004|3d|9|8|Cl -1.9079 0.782 0.068|Cl -0.3787 -1.6884 0.1299|O 0.6887 0.7091 0.2589|C -0.3708 0.0104 -0.3846,0-1,1-1,2-1|C 1.9686 0.187 -0.0721,2-1|H -0.2684 0.0635 -1.4733,3-1|H 2.72 0.9122 0.2536,4-1|H 2.0745 0.0487 -1.1528,4-1|H 2.166 -0.7492 0.4572,4-1',
  'dichloro(methyl)amine|CH3Cl2N|123255|3d|7|6|Cl 1.4461 0.7866 -0.1108|Cl -1.4457 0.7872 -0.1108|N -1.0E-4 -0.1078 0.3675,0-1,1-1|C -3.0E-4 -1.466 -0.1459,2-1|H 0.879 -2.0138 0.2102,3-1|H -3.0E-4 -1.4923 -1.2415,3-1|H -0.88 -2.0135 0.2101,3-1',
  'dichloro(nitro)methane|CHCl2NO2|165571|3d|7|6|Cl 1.3777 1.4739 -0.0424|Cl 1.379 -1.4732 -0.0445|O -1.6906 -0.0013 0.8119|O -0.9183 0.0014 -1.247|N -0.7699 -4.0E-4 -0.016,2-1,3-2|C 0.6221 -4.0E-4 0.5381,0-1,1-1,4-1|H 0.5708 -0.0013 1.6309,5-1',
  'dichloro(propyl)amine|C3H7Cl2N|15574164|3d|13|12|Cl 1.2387 -1.6252 -0.1997|Cl 2.3415 1.0461 -0.096|N 0.9655 0.032 0.3398,0-1,1-1|C -1.4648 -0.2764 0.3246|C -0.2923 0.5707 -0.1636,2-1,3-1|C -2.7886 0.2528 -0.205,3-1|H -1.3866 -1.3191 3.0E-4,3-1|H -1.4942 -0.2799 1.4212,3-1|H -0.4246 1.5976 0.1994,4-1|H -0.2886 0.6114 -1.2606,4-1|H -2.9586 1.2834 0.1229,5-1|H -2.8104 0.2318 -1.2993,5-1|H -3.6172 -0.3606 0.1629,5-1',
  'dichloroamine|Cl2HN|76939|3d|4|3|Cl -1.446 0.335 0|Cl 1.446 0.335 0|N 0 -0.6701 0,0-1,1-1|H 0 -1.2924 0.8069,2-1',
  'dichlorocarbamic acid|CHCl2NO2|19612406|3d|7|6|Cl -1.5327 -1.4551 1.0E-4|Cl -1.4653 1.4827 0|O 1.3774 1.1532 1.0E-4|O 1.4443 -1.1034 0|N -0.6024 -0.0057 -1.0E-4,0-1,1-1|C 0.7788 -0.0717 -1.0E-4,2-1,3-2,4-1|H 2.3557 1.0804 1.0E-4,2-1',
  'dichlorocyanamide|CCl2N2|21447446|3d|5|4|Cl 1.2366 1.4374 0.1471|Cl 1.2365 -1.4375 0.1471|N 0.432 1.0E-4 -0.3516,0-1,1-1|N -2.0218 0 0.1417|C -0.8833 1.0E-4 -0.0843,2-1,3-3',
  'dichloromethanediol|CH2Cl2O2|18006106|3d|7|6|Cl -1.4555 0.9288 -0.0010|Cl 1.4554 0.9291 0.0010|O 0.0014 -0.8862 -1.1707|O -0.0011 -0.8862 1.1707|C -1.0E-4 -0.0855 0,0-1,1-1,2-1,3-1|H 0.93 -0.9785 -1.4423,2-1|H -0.9298 -0.9788 1.4423,3-1',
  'dichloromethane|CH2Cl2|6344|3d|5|4|Cl -1.4577 -0.333 0|Cl 1.4577 -0.333 0|C 0 0.666 0,0-1,1-1|H 0 1.2951 0.8935,2-1|H 0 1.2951 -0.8935,2-1',
  'dichloromethanol|CH2Cl2O|169730|3d|6|5|Cl -1.4566 0.7559 0.1198|Cl 1.4587 0.7526 0.12|O -0.0024 -1.4057 0.1578|C 4.0E-4 -0.1028 -0.3976,0-1,1-1,2-1|H -0.0024 -0.1744 -1.4888,3-1|H 0.878 -1.7827 -0.0092,2-1',
  'dichloromethanone oxime|CHCl2NO|65582|3d|6|5|Cl 2.0466 0.4611 0|Cl -9.0E-4 -1.6286 1.0E-4|O -1.8328 0.236 -1.0E-4|N -0.5971 0.8871 1.0E-4,2-1|C 0.3842 0.0443 -1.0E-4,0-1,1-1,3-2|H -2.4496 0.9874 1.0E-4,2-1',
  'dichloromethoxyethane|C3H6Cl2O|12643245|3d|12|11|Cl -2.2199 -1.1207 -0.1465|Cl -1.2457 1.616 -0.2295|O 0.31 -0.4978 -0.0943|C 1.4078 0.3015 0.3197,2-1|C 2.6844 -0.2831 -0.246,3-1|C -0.9364 -0.016 0.3966,0-1,1-1,2-1|H 1.3258 1.3296 -0.0442,3-1|H 1.4616 0.3151 1.4141,3-1|H 3.5542 0.3043 0.0614,4-1|H 2.8187 -1.3157 0.0927,4-1|H 2.6448 -0.3097 -1.3401,4-1|H -0.9405 0.0051 1.4911,5-1',
  'dichloromethyl(dimethyl)amine|C3H7Cl2N|10290805|3d|13|12|Cl 1.8898 -0.9672 -0.3174|Cl 0.8974 1.6077 0.6542|N -0.7012 -0.3714 -0.2995|C 0.6098 0.2635 -0.4672,0-1,1-1,2-1|C -1.7995 0.5683 -0.5234,2-1|C -0.8962 -1.101 0.9532,2-1|H 0.6998 0.665 -1.4811,3-1|H -2.7499 0.0275 -0.5989,4-1|H -1.6725 1.0991 -1.4737,4-1|H -1.8996 1.308 0.2783,4-1|H -0.1961 -1.9343 1.0645,5-1|H -1.8938 -1.5561 0.9742,5-1|H -0.8097 -0.4532 1.8322,5-1',
  'dichloromethyl(methyl)amine|C2H5Cl2N|18693887|3d|10|9|Cl -0.7048 1.6682 -0.1193|Cl -1.7536 -1.0341 -0.0114|N 0.7652 -0.5149 -0.4013|C -0.3575 -3.0E-4 0.3687,0-1,1-1,2-1|C 2.0507 -0.1189 0.1633,2-1|H -0.1985 -0.045 1.4508,3-1|H 0.7183 -1.5339 -0.3974,2-1|H 2.175 0.9684 0.1639,4-1|H 2.8575 -0.5391 -0.4453,4-1|H 2.1716 -0.4938 1.1849,4-1',
  'dichloromethylamine|CH3Cl2N|330866|3d|7|6|Cl -1.4587 -0.7468 0.1289|Cl 1.4576 -0.7489 0.1287|N 0.0015 1.4113 0.1615|C -4.0E-4 0.0844 -0.4191,0-1,1-1,2-1|H 0.0023 0.1276 -1.5115,3-1|H -0.8541 1.8965 -0.1045,2-1|H -0.0226 1.3317 1.177,2-1',
  'dichloromethylcarbamic acid|C2H3Cl2NO2|17868761|3d|10|9|Cl -2.3713 1.1999 0.3205|Cl -1.6874 -1.4599 -0.6564|O 2.2538 0.6994 -0.649|O 1.599 -0.8396 0.8816|N 0.0487 0.4549 -0.275|C -1.1552 -0.0803 0.3152,0-1,1-1,4-1|C 1.3125 0.0255 0.0632,2-1,3-2,4-1|H -0.9677 -0.4147 1.3398,5-1|H -0.0449 1.1669 -0.9923,4-1|H 3.1622 0.4065 -0.4226,2-1',
  'dichloromethylene(methyl)amine|C2H3Cl2N|12647927|3d|8|7|Cl 1.9229 0.7482 0|Cl 0.3393 -1.7073 0|N -0.6547 0.7752 0|C -1.9819 0.1786 0,2-1|C 0.3744 0.0053 0,0-1,1-1,2-2|H -2.7297 0.978 0,3-1|H -2.1529 -0.4256 0.8969,3-1|H -2.1529 -0.4255 -0.8969,3-1',
  'dichloromethyleneamine|CHCl2N|20397145|3d|5|4|Cl -1.473 -0.7505 1.0E-4|Cl 1.4737 -0.7495 1.0E-4|N -7.0E-4 1.3938 2.0E-4|C 1.0E-4 0.1061 -4.0E-4,0-1,1-1,2-2|H 0.9697 1.7266 3.0E-4,2-1',
  'dichloromethylenecarbamic acid|C2HCl2NO2|20522191|3d|8|7|Cl -2.6002 0.804 -0.1886|Cl -1.1124 -1.5992 0.5584|O 1.9856 0.8094 0.7475|O 1.6169 -0.867 -0.7355|N -0.0186 0.7096 -0.2571|C 1.2116 0.1196 -0.1325,2-1,3-2,4-1|C -1.083 0.0235 0.0079,0-1,1-1,4-2|H 2.8774 0.411 0.8396,2-1',
  'dichloromethylurea|C2H4Cl2N2O|23083847|3d|11|10|Cl 2.3749 1.2048 -0.3207|Cl 1.6941 -1.4518 0.6663|O -1.5664 -0.8538 -0.8892|N -0.0443 0.4598 0.278|N -2.301 0.6951 0.6393|C 1.1603 -0.0769 -0.3104,0-1,1-1,3-1|C -1.3176 0.0229 -0.0634,2-2,3-1,4-1|H 0.9738 -0.4151 -1.3338,5-1|H 0.0512 1.1639 1.0027,3-1|H -2.0743 1.4164 1.3156,4-1|H -3.2835 0.4861 0.4979,4-1',
  'dicyanocyanamide|C3N4|14849309|3d|7|6|N 1.0E-4 -1.0E-4 -0.4866|N -1.775 -1.6105 0.2485|N -0.5077 2.3422 0.2485|N 2.2825 -0.7314 0.2486|C -0.9512 -0.8634 -0.0863,0-1,1-3|C -0.272 1.2554 -0.0864,0-1,2-3|C 1.2233 -0.3922 -0.0863,0-1,3-3',
  'dicyanoiminioazanide|C2N4|21528627|3d|6|5|N 0 0.3997 -0.0013|N 2.0E-4 1.6496 8.0E-4,0-2|N 2.2021 -0.7884 6.0E-4|N -2.2022 -0.7883 6.0E-4|C 1.1809 -0.2364 -3.0E-4,0-1,2-3|C -1.1811 -0.2363 -3.0E-4,0-1,3-3',
  'dicyanomethylenecyanamide|C4N4|14040994|3d|8|7|N -0.3394 1.0376 -3.0E-4|N 2.9695 0.6901 3.0E-4|N -0.4189 -2.4146 0|N -2.8227 0.7253 3.0E-4|C 0.4634 0.0263 -1.0E-4,0-2|C 1.8473 0.3946 0,1-3,4-1|C -0.0289 -1.3216 -1.0E-4,2-3,4-1|C -1.6703 0.8624 -1.0E-4,0-1,3-3',
  'diethoxyamine|C4H11NO2|18179246|3d|18|17|O -1.2637 -0.5563 -0.4477|O 1.0006 0.0416 -0.3254|N 0.0145 -0.9191 0.144,0-1,1-1|C -1.9525 0.2593 0.4889,0-1|C 2.2196 -0.233 0.3497,1-1|C -3.2914 0.6573 -0.0948,3-1|C 3.2728 0.7503 -0.1148,4-1|H -2.1096 -0.2961 1.4211,3-1|H -1.3671 1.1608 0.7053,3-1|H 2.0763 -0.1328 1.4321,4-1|H 2.5496 -1.2545 0.1261,4-1|H -3.1556 1.2047 -1.0334,5-1|H -3.8899 -0.2297 -0.3276,5-1|H -3.8506 1.2868 0.6029,5-1|H 3.4222 0.673 -1.1968,6-1|H 2.9574 1.7787 0.0901,6-1|H 4.2271 0.5673 0.387,6-1|H 0.2405 -1.7303 -0.4311,2-1',
  'diethoxyphosphine|C4H11O2P|10898349|3d|18|17|P -1.0E-4 -0.9713 -0.1294|O -1.2229 0.0876 -0.2463,0-1|O 1.2229 0.0875 -0.2463,0-1|C -2.4791 -0.3531 0.2489,1-1|C 2.4792 -0.3531 0.2489,2-1|C -3.4976 0.7512 0.0621,3-1|C 3.4976 0.7512 0.062,4-1|H -2.8127 -1.245 -0.2966,3-1|H -2.4061 -0.595 1.3168,3-1|H 2.4061 -0.595 1.3169,4-1|H 2.8128 -1.245 -0.2966,4-1|H -4.4795 0.4449 0.4337,5-1|H -3.1862 1.6571 0.5928,5-1|H -3.5881 1.0177 -0.9962,5-1|H 4.4796 0.4449 0.4336,6-1|H 3.588 1.0176 -0.9963,6-1|H 3.1863 1.657 0.5927,6-1|H -2.0E-4 -1.1263 1.278,0-1',
  'diethylamine|C4H11N|8021|3d|16|15|N -4.0E-4 -0.3186 -0.0065|C 1.2002 0.5076 -1.0E-4,0-1|C -1.1999 0.5073 4.0E-4,0-1|C 2.4556 -0.3483 0.0033,1-1|C -2.4555 -0.348 0.0030,2-1|H 1.2202 1.1597 -0.8814,1-1|H 1.2132 1.147 0.8903,1-1|H -1.2131 1.1462 0.8912,2-1|H -1.2199 1.1602 -0.8804,2-1|H -4.0E-4 -0.9224 -0.8282,0-1|H 2.4895 -0.9963 0.8856,3-1|H 2.5058 -0.9813 -0.8891,3-1|H 3.3469 0.2872 0.0166,3-1|H -2.5059 -0.9804 -0.8898,4-1|H -2.4899 -0.9967 0.8849,4-1|H -3.3465 0.2878 0.0167,4-1',
  'diethyldiazene|C4H10N2|13183|3d|16|15|N -0.5353 0.3206 -0.0066|N 0.5351 -0.3203 -0.0066,0-2|C -1.6958 -0.5682 -0.0063,0-1|C 1.696 0.5683 -0.0063,1-1|C -2.9592 0.2675 0.0129,2-1|C 2.9592 -0.2679 0.0129,3-1|H -1.6904 -1.2017 -0.9012,2-1|H -1.6766 -1.2206 0.8748,2-1|H 1.6906 1.2017 -0.9011,3-1|H 1.6768 1.2207 0.8748,3-1|H -3.8448 -0.3752 0.0133,4-1|H -2.9946 0.9027 0.9042,4-1|H -3.009 0.9214 -0.8642,4-1|H 3.845 0.3745 0.0131,5-1|H 2.9944 -0.9029 0.9044,5-1|H 3.0087 -0.9218 -0.8641,5-1',
  'diethylphosphine|C4H11P|82948|3d|16|15|P 0.0344 -0.9104 0.3487|C 1.133 0.4939 -0.1284,0-1|C -1.5003 -0.3875 -0.5056,0-1|C 2.6052 0.1471 0.0047,1-1|C -2.2723 0.657 0.2805,2-1|H 0.9375 0.7818 -1.1669,1-1|H 0.9014 1.3601 0.5002,1-1|H -1.279 -0.0111 -1.5098,2-1|H -2.1373 -1.2696 -0.6344,2-1|H 0.4812 -1.8321 -0.6277,0-1|H 2.8624 -0.1187 1.0359,3-1|H 2.8786 -0.6959 -0.6394,3-1|H 3.2221 1.0042 -0.2844,3-1|H -2.5466 0.291 1.2762,4-1|H -1.6928 1.5778 0.4069,4-1|H -3.1968 0.9156 -0.2462,4-1',
  'diethylphosphinic acid|C4H11O2P|4186629|3d|18|17|P -6.0E-4 -0.158 0.0027|O 0.0022 -0.2285 -1.6126,0-1|O 0.0011 -1.5008 0.6714,0-2|C -1.4281 0.837 0.3689,0-1|C 1.4266 0.8376 0.3695,0-1|C -2.7263 0.1059 0.0996,3-1|C 2.725 0.1069 0.1005,4-1|H -1.3952 1.127 1.4247,3-1|H -1.3956 1.7609 -0.2182,3-1|H 1.3937 1.761 -0.2184,4-1|H 1.3935 1.1285 1.425,4-1|H -3.5832 0.7394 0.3471,5-1|H -2.8019 -0.1795 -0.9539,5-1|H -2.7888 -0.8081 0.698,5-1|H 3.5823 0.7442 0.337,6-1|H 2.7924 -0.8014 0.7072,6-1|H 2.7932 -0.1889 -0.9508,6-1|H -0.7386 -0.676 -2.0742,1-1',
  'diethylphosphinous acid|C4H11OP|11217235|3d|17|16|P -2.0E-4 -0.1553 -0.535|O 0.0025 -1.5525 0.2809,0-1|C -1.4027 0.6705 0.3142,0-1|C 1.4015 0.6711 0.3141,0-1|C -2.7502 0.1824 -0.187,2-1|C 2.7492 0.1838 -0.1871,3-1|H -1.3367 0.5179 1.3971,2-1|H -1.3352 1.7499 0.1379,2-1|H 1.3337 1.7505 0.1382,3-1|H 1.3356 0.5183 1.3969,3-1|H -2.8661 0.355 -1.2627,4-1|H -2.8863 -0.8883 -1.0E-4,4-1|H -3.5576 0.7155 0.3259,4-1|H 2.8823 -0.8883 -0.0054,5-1|H 2.8668 0.3612 -1.2619,5-1|H 3.5566 0.7131 0.3295,5-1|H -0.7314 -2.1294 -0.0206,1-1',
  'diethynylamine|C4H3N|19596781|3d|8|7|N 0.0030 -0.844 0|C 1.2328 -0.0994 0,0-1|C -1.2335 -0.0989 0,0-1|C 2.2593 0.5221 0,1-3|C -2.2615 0.5203 0,2-3|H 0.0024 -1.8588 -0.0014,0-1|H 3.1702 1.0738 0,3-1|H -3.1737 1.0699 0,4-1',
  'diethynylphosphinic acid|C4H3O2P|19104460|3d|10|9|P -4.0E-4 0.546 0.0448|O 0.0039 1.4607 -1.2741,0-1|O 0.0020 1.2373 1.3699,0-2|C -1.4607 -0.4675 -0.0152,0-1|C 1.4584 -0.4699 -0.0149,0-1|C -2.4459 -1.1513 -0.0556,3-3|C 2.4427 -1.1551 -0.055,4-3|H -0.742 2.0768 -1.4364,1-1|H -3.3203 -1.7582 -0.0914,5-1|H 3.3162 -1.7632 -0.0905,6-1',
  'difluoroboranyl(difluoro)borane|B2F4|139653|2d|6|5|F 2.0 0.25|F 2.866 -1.25|F 4.5981 -0.25|F 3.732 1.25|B 2.866 -0.25,0-1,1-1|B 3.732 0.25,2-1,3-1,4-1',
  'difluoroboron|BF2|139622|2d|3|2|F 3.732 0.25|F 2.0 0.25|B 2.866 -0.25,0-1,1-1',
  'difluoromethane|CH2F2|6345|3d|5|4|F -1.089 -0.2682 0|F 1.089 -0.2682 0|C 0 0.5363 0,0-1,1-1|H 0 1.151 0.9024,2-1|H 0 1.151 -0.9024,2-1',
  'diformyliminioazanide|C2H2N2O2|18780151|3d|8|7|O -1.3801 1.2616 2.0E-4|O 1.3848 1.2567 3.0E-4|N -0.0013 -0.6712 -5.0E-4|N -0.0035 -1.9239 5.0E-4,2-2|C -1.392 0.0409 -2.0E-4,0-2,2-1|C 1.3921 0.036 -3.0E-4,1-2,2-1|H -2.3095 -0.5688 0,4-1|H 2.3072 -0.5771 -4.0E-4,5-1',
  'dihydroperoxyamine|H3NO4|20778773|3d|8|7|O -1.1681 -0.4572 0.3029|O 1.1681 -0.4572 0.3027|O -1.6361 0.8642 -0.0644,0-1|O 1.6361 0.8642 -0.0643,1-1|N 0 -0.814 -0.4768,0-1,1-1|H 0 -1.8287 -0.3857,4-1|H -1.1354 1.3381 0.6205,2-1|H 1.1355 1.338 0.6207,3-1',
  'dihydroperoxymethane|CH4O4|23317728|3d|9|8|O -1.1703 -0.536 -1.0E-4|O 1.1702 -0.5359 -1.0E-4|O -2.2841 0.3983 -6.0E-4,0-1|O 2.2842 0.3983 -7.0E-4,1-1|C -1.0E-4 0.2752 0.0015,0-1,1-1|H 0 0.9053 -0.895,4-1|H -1.0E-4 0.9026 0.8999,4-1|H -2.4663 0.3366 0.9527,2-1|H 2.4663 0.3368 0.9527,3-1',
  'dihydroxy(isopropyl)amine|C3H9NO2|20389544|3d|15|14|O 1.3483 -1.1742 -0.0525|O 1.3848 1.1634 -0.1583|N 0.6633 0.0283 0.3962,0-1,1-1|C -0.6062 0.0169 -0.2894,2-1|C -1.4287 1.2387 0.099,3-1|C -1.3614 -1.2732 0.0050,3-1|H -0.4498 0.0575 -1.377,3-1|H -1.6105 1.2717 1.1794,4-1|H -0.9376 2.1742 -0.1898,4-1|H -2.4043 1.2209 -0.3997,4-1|H -1.5 -1.4197 1.0825,5-1|H -0.8534 -2.1568 -0.3961,5-1|H -2.3569 -1.2472 -0.4527,5-1|H 1.6045 -1.5415 0.8104,0-1|H 1.6506 1.6007 0.6682,1-1',
  'dihydroxy(methyl)amine|CH5NO2|18763832|3d|9|8|O -1.1694 -0.6564 -0.145|O 1.1709 -0.6538 -0.1451|N 1.0E-4 -0.0162 0.4281,0-1,1-1|C -0.0015 1.3264 -0.138,2-1|H 0.8791 1.8822 0.2013,3-1|H -0.8834 1.88 0.2016,3-1|H -0.0018 1.3152 -1.2341,3-1|H -1.577 -1.0005 0.6676,0-1|H 0.7464 -1.4118 -0.5815,1-1',
  'dihydroxy(propoxy)amine|C3H9NO3|21902460|3d|16|15|O 0.3119 -0.4581 0.3217|O 2.5816 -0.8813 -0.0802|O 1.8441 1.3134 0.248|N 1.4978 0.0419 -0.3581,0-1,1-1,2-1|C -2.079 -0.3678 0.3929|C -0.8207 0.1362 -0.297,0-1,4-1|C -3.3357 0.2158 -0.2274,4-1|H -2.1133 -1.4627 0.342,4-1|H -2.0392 -0.1171 1.4597,4-1|H -0.843 -0.1356 -1.3597,5-1|H -0.7674 1.2285 -0.2123,5-1|H -3.3398 1.3079 -0.1523,6-1|H -3.4143 -0.0565 -1.2847,6-1|H -4.224 -0.1631 0.2875,6-1|H 2.8194 -1.1247 -0.9907,1-1|H 1.8158 1.8786 -0.5422,2-1',
  'dihydroxy(propyl)amine|C3H9NO2|20565201|3d|15|14|O 2.0648 -0.8903 -0.123|O 1.2293 1.292 -0.2509|N 1.0353 7.0E-4 0.3944,0-1,1-1|C -1.4031 0.3217 0.32|C -0.2038 -0.5045 -0.1287,2-1,3-1|C -2.7225 -0.2196 -0.2119,3-1|H -1.4486 0.3439 1.416,3-1|H -1.3023 1.3611 -0.0147,3-1|H -0.3481 -1.5346 0.2221,4-1|H -0.1815 -0.5492 -1.2261,4-1|H -2.7322 -0.2194 -1.3064,5-1|H -2.8925 -1.2443 0.1336,5-1|H -3.5552 0.3995 0.1363,5-1|H 2.524 -1.0995 0.708,0-1|H 1.401 1.8369 0.5357,1-1',
  'dihydroxy(sec-butyl)amine|C4H11NO2|18355657|3d|18|17|O -2.0482 -0.5108 -0.2987|O -1.112 1.5659 0.2379|N -0.8396 0.2855 -0.385,0-1,1-1|C 0.0945 -0.372 0.5288,2-1|C 1.433 0.3803 0.5979,3-1|C 0.3141 -1.8092 0.0584,3-1|C 2.1582 0.4602 -0.7394,4-1|H -0.3239 -0.4056 1.5446,3-1|H 1.282 1.3965 0.9822,4-1|H 2.0898 -0.1194 1.3213,4-1|H 0.5663 -1.8671 -1.0063,5-1|H -0.5769 -2.4269 0.2182,5-1|H 1.1277 -2.281 0.6211,5-1|H 2.4507 -0.5285 -1.1044,6-1|H 1.5493 0.9501 -1.5051,6-1|H 3.0763 1.0465 -0.6248,6-1|H -2.2179 -0.6466 -1.2463,0-1|H -0.9493 2.1506 -0.5214,1-1',
  'dihydroxy(trimethyl)phosphorane|C3H11O2P|19847201|2d|17|16|P 3.359 -0.0323|O 4.225 0.4677,0-1|O 2.3644 0.0722,0-1|C 2.9522 -0.9458,0-1|C 3.151 0.9458,0-1|C 4.1021 -0.7014,0-1|H 3.6872 -1.1622,5-1|H 4.5628 -1.1163,5-1|H 4.5169 -0.2407,5-1|H 3.7575 1.0748,4-1|H 3.0221 1.5523,4-1|H 2.5446 0.8169,4-1|H 2.3858 -0.6937,3-1|H 2.7 -1.5122,3-1|H 3.5186 -1.198,3-1|H 4.7619 0.1577,1-1|H 2.0 -0.4294,2-1',
  'dihydroxy-methyl-methylene-phosphorane|C2H7O2P|18339287|3d|12|11|P -0.0215 -0.0781 0|O -0.9149 -0.4007 1.2906,0-1|O -0.9147 -0.4001 -1.2908,0-1|C 0.289 1.6551 4.0E-4,0-1|C 1.5621 -0.7762 -1.0E-4,0-2|H -0.649 2.2181 0.0017,3-1|H 0.859 1.9542 0.8849,3-1|H 0.857 1.9549 -0.8853,3-1|H 2.0921 -0.9916 -0.9396,4-1|H 2.0784 -1.0227 0.9394,4-1|H -1.0595 -1.3338 1.5563,1-1|H -1.6533 0.1991 -1.5312,2-1',
  'dihydroxycarbamic acid|CH3NO4|20463496|3d|9|8|O -1.4181 -1.1857 0.0029|O -1.2913 1.2391 -0.0021|O 1.2974 1.1475 0.0037|O 1.366 -1.1126 -0.0015|N -0.6579 -0.0088 -6.0E-4,0-1,1-1|C 0.7039 -0.0795 -0.0025,2-1,3-2,4-1|H -2.1214 -0.9345 -0.6192,0-1|H -2.0062 1.0674 0.6336,1-1|H 2.2759 1.0787 0.0057,2-1',
  'dihydroxymethylurea|C2H6N2O3|19598971|3d|13|12|O -1.646 -1.0092 -0.7743|O -2.1754 0.9077 0.4624|O 1.4781 -1.058 0.6763|N 0.0117 0.5171 -0.2003|N 2.2807 0.7693 -0.461|C -1.2169 -0.1117 0.2377,0-1,1-1,3-1|C 1.2677 -0.0152 0.0591,2-2,3-1,4-1|H -1.0293 -0.6625 1.1662,5-1|H -0.0555 1.3653 -0.7536,3-1|H -2.1875 -1.6906 -0.3411,0-1|H -2.8107 0.5648 1.1135,1-1|H 2.0846 1.6267 -0.9663,4-1|H 3.2552 0.5095 -0.3515,4-1',
  'diisocyanatoamine|C2HN3O2|19781369|3d|8|7|O 3.0395 0.6795 -0.0532|O -3.0396 0.6794 -0.0533|N 0 -0.0355 0.3488|N 1.1146 -0.6692 -0.064,2-1|N -1.1145 -0.6691 -0.0639,2-1|C 2.0737 0.0074 -0.0572,0-2,3-2|C -2.0737 0.0075 -0.0572,1-2,4-2|H 0 0.9675 0.1519,2-1',
  'diisocyanatomethane|C3H2N2O2|114686|3d|9|8|O -3.2347 0.5504 0.0025|O 3.2346 0.5504 0.0027|N -1.2003 -0.6265 7.0E-4|N 1.2003 -0.6266 3.0E-4|C 1.0E-4 0.2264 -0.0093,2-1,3-1|C -2.2155 -0.037 0.0016,0-2,2-2|C 2.2155 -0.037 0.0015,1-2,3-2|H 0 0.8583 -0.9098,4-1|H 3.0E-4 0.8798 0.876,4-1',
  'diisocyanomethane|C3H2N2|15395781|3d|7|6|N 1.1818 0.1008 0|N -1.1818 0.1009 0|C 0 0.905 0,0-1,1-1|C 2.1535 -0.5534 0,0-3|C -2.1535 -0.5534 0,1-3|H 0 1.5457 0.8879,2-1|H 0 1.5457 -0.8879,2-1',
  'diisocyanomethylamine|C3H3N3|23589647|3d|9|8|N -2.0E-4 1.7733 0.2599|N 1.1796 -0.2588 -0.0911|N -1.1795 -0.2591 -0.0911|C -1.0E-4 0.4854 -0.4245,0-1,1-1,2-1|C 2.1437 -0.8704 0.1734,1-3|C -2.1436 -0.8705 0.1734,2-3|H -1.0E-4 0.6557 -1.5076,3-1|H -0.8159 2.3088 -0.0338,0-1|H 0.8153 2.309 -0.0339,0-1',
  'dimercaptoboron|BH2S2|18362160|2d|5|4|S 4.269 0.25|S 2.5369 0.25|B 3.403 -0.25,0-1,1-1|H 4.8059 -0.06,0-1|H 2.0 -0.06,1-1',
  'dimercaptophosphine|H3PS2|5245951|3d|6|5|S -1.5905 -0.4599 0|S 1.5905 -0.4599 0|P 0 0.9197 0,0-1,1-1|H -1.0E-4 1.2342 -1.3796,2-1|H -1.427 -0.9291 1.2455,0-1|H 1.1648 -1.2307 -1.0113,1-1',
  'dimercaptosilicon|H2S2Si|20221151|2d|5|4|S 4.269 0.25|S 2.5369 0.25|Si 3.403 -0.25,0-1,1-1|H 4.8059 -0.06,0-1|H 2.0 -0.06,1-1',
  'dimethoxy(methyl)amine|C3H9NO2|21645535|3d|15|14|O -0.8528 0.5864 0.4999|O 1.3295 -0.2691 0.3259|N 0.0106 -0.2787 -0.2938,0-1,1-1|C -0.4982 -1.6251 -0.0558,2-1|C -2.0556 0.783 -0.2311,0-1|C 2.0665 0.8035 -0.2452,1-1|H 0.201 -2.3655 -0.4614,3-1|H -1.4486 -1.7948 -0.5711,3-1|H -0.6313 -1.8369 1.0114,3-1|H -2.5288 1.6954 0.1442,4-1|H -2.7523 -0.0434 -0.0626,4-1|H -1.8694 0.9185 -1.3024,4-1|H 3.0708 0.7968 0.1874,5-1|H 1.5975 1.7652 -0.013,5-1|H 2.1563 0.677 -1.3292,5-1',
  'dimethoxy(methyl)phosphine|C3H9O2P|4187293|3d|15|14|P -0.0243 0.3191 -0.6106|O 0.7676 -0.8503 0.1882,0-1|O -1.3855 0.3265 0.2719,0-1|C 0.794 1.7776 0.1515,0-1|C 2.178 -0.8791 0.021,1-1|C -2.3297 -0.6937 -0.022,2-1|H 0.2165 2.6818 -0.0645,3-1|H 1.7983 1.9252 -0.2557,3-1|H 0.868 1.6775 1.2387,3-1|H 2.6658 -0.1278 0.6505,4-1|H 2.4783 -0.758 -1.0266,4-1|H 2.5319 -1.8605 0.3533,4-1|H -1.9182 -1.6886 0.1819,5-1|H -2.6727 -0.6297 -1.061,5-1|H -3.1975 -0.549 0.6288,5-1',
  'dimethoxyamine|C2H7NO2|533963|3d|12|11|O -1.1724 0.5119 -0.0052|O 1.1724 0.5119 -0.0052|N 0 -0.3154 0.2322,0-1,1-1|C -2.2929 -0.3542 -0.1109,0-1|C 2.2929 -0.3542 -0.1109,1-1|H 0 -0.864 -0.6289,2-1|H -2.4047 -0.959 0.7952,3-1|H -2.2039 -1.0001 -0.9906,3-1|H -3.19 0.2606 -0.2266,3-1|H 3.19 0.2606 -0.2266,4-1|H 2.2039 -1.0001 -0.9906,4-1|H 2.4048 -0.9589 0.7953,4-1',
  'dimethoxymethane|C3H8O2|8020|3d|13|12|O 1.0353 0.1609 -0.5918|O -1.0533 0.1991 0.5806|C -3.0E-4 0.9564 -0.0154,0-1,1-1|C 1.6987 -0.6418 0.3756,0-1|C -1.6804 -0.6746 -0.3489,1-1|H 0.4263 1.615 0.7492,2-1|H -0.4171 1.5959 -0.8012,2-1|H 2.1455 -0.014 1.1526,3-1|H 2.4984 -1.1922 -0.1276,3-1|H 1.0133 -1.3655 0.8257,3-1|H -0.9853 -1.4419 -0.7012,4-1|H -2.0796 -0.1102 -1.1973,4-1|H -2.5116 -1.1723 0.158,4-1',
  'dimethoxymethanol|C3H8O3|17936250|3d|14|13|O -1.0659 -0.1419 -0.5213|O 0.9008 0.5918 0.6508|O 0.6968 -1.6415 -0.1182|C 0.0032 -0.4891 0.3652,0-1,1-1,2-1|C -2.0956 0.5913 0.1294,0-1|C 1.5607 1.0894 -0.5059,1-1|H -0.4295 -0.7815 1.3298,3-1|H -2.8524 0.8546 -0.6143,4-1|H -1.6968 1.5129 0.5637,4-1|H -2.568 -0.0189 0.9051,4-1|H 2.2223 1.9035 -0.1973,5-1|H 0.8378 1.4863 -1.2244,5-1|H 2.1686 0.3091 -0.9729,5-1|H 0.5659 -2.3565 0.5274,2-1',
  'dimethoxymethyl(methyl)amine|C4H11NO2|17803561|3d|18|17|O -1.2589 -0.5531 0.5152|O 0.0835 1.0589 -0.6308|N 1.1075 -0.852 0.4834|C -0.0585 -0.3195 -0.2401,0-1,1-1,2-1|C 2.3361 -0.7171 -0.2896,2-1|C -2.4232 -0.5765 -0.301,0-1|C 0.2136 1.9593 0.4629,1-1|H -0.1402 -0.8899 -1.1742,3-1|H 0.9439 -1.8382 0.6843,2-1|H 2.5891 0.3309 -0.4762,4-1|H 2.2679 -1.2451 -1.2462,4-1|H 3.1662 -1.1543 0.2744,4-1|H -3.2929 -0.7198 0.3459,5-1|H -2.3766 -1.4086 -1.0099,5-1|H -2.5382 0.3706 -0.8364,5-1|H 0.2758 2.9741 0.0601,6-1|H 1.1252 1.7631 1.0339,6-1|H -0.6609 1.9032 1.1177,6-1',
  'dimethoxymethylamine|C3H9NO2|14871319|3d|15|14|O 1.0744 -0.4031 0.4456|O -0.7586 0.6912 -0.6426|N -0.9824 -1.5785 0.15|C -0.0851 -0.5519 -0.3846,0-1,1-1,2-1|C 2.017 0.5151 -0.0931,0-1|C -1.2652 1.3272 0.5246,1-1|H 0.2587 -0.9141 -1.3605,3-1|H -1.7444 -1.7314 -0.5091,2-1|H -0.4776 -2.4612 0.215,2-1|H 2.895 0.5228 0.5587,4-1|H 1.6085 1.5287 -0.1276,4-1|H 2.3313 0.2013 -1.0932,4-1|H -0.4719 1.5125 1.2542,5-1|H -2.061 0.7295 0.9785,5-1|H -1.6906 2.2899 0.2279,5-1',
  'dimethoxymethylene(isocyano)amine|C4H6N2O2|20735859|3d|14|13|O -1.6892 0.3677 1.0E-4|O -0.14 -1.3076 -2.0E-4|N 0.5762 0.9239 -1.0E-4|N 1.9362 0.3948 -2.0E-4,2-1|C -0.3656 0.0366 0,0-1,1-1,2-2|C -2.0657 1.754 1.0E-4,0-1|C -1.2891 -2.165 1.0E-4,1-1|C 3.0372 -0.0043 3.0E-4,3-3|H -3.1574 1.8082 0,5-1|H -1.6869 2.2456 -0.9007,5-1|H -1.6869 2.2454 0.9008,5-1|H -0.9338 -3.1993 1.0E-4,6-1|H -1.8863 -2.0068 -0.9032,6-1|H -1.8859 -2.0066 0.9036,6-1',
  'dimethoxymethyleneamine|C3H7NO2|6454437|3d|13|12|O -1.0874 0.6861 -0.0034|O 1.1192 0.642 -0.2461|N 0.0052 -1.4116 -0.073|C 0.0018 -0.1212 -0.1039,0-1,1-1,2-2|C -2.3847 0.0941 0.1539,0-1|C 2.3458 0.1106 0.2725,1-1|H -2.4195 -0.4911 1.0772,4-1|H -2.6167 -0.5339 -0.711,4-1|H -3.1212 0.8994 0.2158,4-1|H 2.1815 -0.4419 1.2032,5-1|H 3.0125 0.9509 0.4849,5-1|H 2.8163 -0.5262 -0.4816,5-1|H 0.9522 -1.7802 -0.1905,2-1',
  'dimethoxymethylenecarbamic acid|C4H7NO4|20522175|3d|16|15|O 1.8119 -0.6615 -3.0E-4|O 0.674 1.3099 0.0013|O -2.7628 -0.8938 0.0041|O -1.9193 1.2023 -0.0022|N -0.5367 -0.69 -0.0015|C 0.5906 -0.0523 -9.0E-4,0-1,1-1,4-2|C 1.8854 -2.0963 -1.0E-4,0-1|C 1.9854 1.89 0.0016,1-1|C -1.7283 -0.0083 -0.0020,2-1,3-2,4-1|H 2.9403 -2.382 4.0E-4,6-1|H 1.4095 -2.495 -0.9006,6-1|H 1.4086 -2.4948 0.8999,6-1|H 1.8689 2.9774 0.0022,7-1|H 2.532 1.6035 -0.902,7-1|H 2.5319 1.6025 0.905,7-1|H -3.6319 -0.4387 0.0061,2-1',
  'dimethoxymethylenecyanamide|C4H6N2O2|90604|3d|14|13|O 1.6589 0.431 -1.0E-4|O 0.1968 -1.3201 3.0E-4|N -0.6421 0.8678 -4.0E-4|N -2.9644 -0.0616 3.0E-4|C 0.3526 0.038 -5.0E-4,0-1,1-1,2-2|C 1.9213 1.8407 5.0E-4,0-1|C 1.362 -2.1605 0,1-1|C -1.8852 0.3648 0,2-1,3-3|H 1.5079 2.3029 0.9018,5-1|H 1.5082 2.3035 -0.9007,5-1|H 3.0054 1.9821 7.0E-4,5-1|H 1.9552 -1.9847 0.9021,6-1|H 1.9551 -1.9844 -0.9021,6-1|H 1.0259 -3.2008 -2.0E-4,6-1',
  'dimethoxymethyleneurea|C4H8N2O3|22179134|3d|17|16|O -1.8211 -0.6515 -0.0216|O -0.6511 1.298 0.13|O 1.8947 1.0895 -0.5206|N 0.5173 -0.7251 -0.0798|N 2.736 -0.7738 0.4882|C -0.5919 -0.0602 6.0E-4,0-1,1-1,3-2|C -1.8618 -2.0799 -0.1402,0-1|C -1.9324 1.9425 0.2111,1-1|C 1.7104 -0.0396 -0.0675,2-2,3-1,4-1|H -2.9106 -2.3886 -0.1418,6-1|H -1.3611 -2.5456 0.7138,6-1|H -1.4028 -2.3952 -1.082,6-1|H -1.7618 3.0186 0.301,7-1|H -2.4729 1.5986 1.0977,7-1|H -2.5089 1.7547 -0.6995,7-1|H 2.5809 -1.7098 0.8472,4-1|H 3.677 -0.4007 0.5539,4-1',
  'dimethoxymethylphosphine|C3H9O2P|17881191|3d|15|14|P -1.3041 1.8042 0.0913|O 1.0499 0.3366 0.523|O -0.6624 -0.8735 -0.6377|C -0.0842 0.4186 -0.3612,0-1,1-1,2-1|C 2.2113 -0.1709 -0.1219,1-1|C -1.2106 -1.5151 0.5066,2-1|H 0.2857 0.7723 -1.332,3-1|H -1.9684 1.8514 -1.1573,0-1|H -0.4308 2.8848 -0.1773,0-1|H 3.0132 -0.2368 0.6182,4-1|H 2.5311 0.5044 -0.9213,4-1|H 2.024 -1.171 -0.5237,4-1|H -1.5468 -2.5116 0.2067,5-1|H -2.0755 -0.9677 0.8902,5-1|H -0.4561 -1.6295 1.2903,5-1',
  'dimethoxymethylurea|C4H10N2O3|14573810|3d|19|18|O 1.6166 1.0694 0.1374|O 1.1687 -1.2227 0.4745|O -1.8751 -0.9035 -1.0469|N -0.5752 0.3124 0.4464|N -2.8627 0.2782 0.6572|C 0.7189 -0.0075 -0.1318,0-1,1-1,3-1|C -1.7723 -0.1682 -0.0664,2-2,3-1,4-1|C 1.1699 2.3029 -0.4108,0-1|C 2.4111 -1.661 -0.0596,1-1|H 0.6119 -0.1587 -1.2134,5-1|H -0.5962 0.8555 1.3036,3-1|H 1.9816 3.0293 -0.3116,7-1|H 0.3057 2.6913 0.1355,7-1|H 0.9331 2.1956 -1.474,7-1|H 3.2067 -0.9462 0.1697,8-1|H 2.3348 -1.808 -1.1413,8-1|H 2.6641 -2.6183 0.4042,8-1|H -2.7553 0.8862 1.462,4-1|H -3.8075 0.0106 0.4024,4-1',
  'dimethoxyphosphine|C2H7O2P|12601974|3d|12|11|P -1.0E-4 -0.6263 -0.262|O -1.2229 0.4298 -0.1222,0-1|O 1.2229 0.4297 -0.1222,0-1|C -2.479 -0.1166 0.2532,1-1|C 2.4792 -0.1166 0.2532,2-1|H -1.0E-4 -1.1134 1.0676,0-1|H -2.8331 -0.8435 -0.4866,3-1|H -3.205 0.7012 0.2964,3-1|H -2.4304 -0.5773 1.2464,3-1|H 2.8332 -0.8435 -0.4867,4-1|H 2.4306 -0.5772 1.2464,4-1|H 3.205 0.7013 0.2963,4-1',
  'dimethyl(2-nitroethyl)amine|C4H10N2O2|46835669|3d|18|17|O -2.4675 -1.0757 0.2292|O -2.371 0.9577 -0.6137|N 1.8074 -0.1173 0.2548|N -1.898 0.0137 0.0427,0-1,1-2|C 0.4757 -0.2305 -0.3391,2-1|C -0.5757 0.2104 0.6613,3-1,4-1|C 2.7435 -1.0208 -0.4131,2-1|C 2.2856 1.2625 0.1779,2-1|H 0.2726 -1.2806 -0.5938,4-1|H 0.4006 0.3266 -1.283,4-1|H -0.5023 1.2691 0.9286,5-1|H -0.5505 -0.3855 1.5804,5-1|H 2.4246 -2.0629 -0.2988,6-1|H 1.6341 1.946 0.7315,7-1|H 2.3624 1.6194 -0.8558,7-1|H 3.2763 1.3474 0.6394,7-1|H 3.7381 -0.9495 0.0412,6-1|H 2.8369 -0.802 -1.4831,6-1',
  'dimethyl(2-nitrovinyl)amine|C4H8N2O2|518458|3d|16|15|O -2.8397 -0.7561 -0.0283|O -1.9562 1.2585 0.0806|N 1.7716 0.0108 -0.0617|N -1.8737 0.0226 0.0033,0-1,1-2|C 2.7901 1.0514 -0.0156,2-1|C 2.2427 -1.3589 0.0951,2-1|C 0.4411 0.3153 -0.0192,2-1|C -0.5759 -0.5435 -0.0542,3-1,6-2|H 2.4411 1.9792 -0.4829,4-1|H 3.6927 0.7434 -0.5545,4-1|H 3.0619 1.2674 1.0229,4-1|H 1.8299 -2.0056 -0.6868,5-1|H 1.9551 -1.7562 1.0748,5-1|H 3.334 -1.4241 0.0218,5-1|H 0.3061 1.391 0.0308,6-1|H -0.5573 -1.6209 -0.1136,7-1',
  'dimethyl(2-oxidooxyethynyl)ammonium|C4H7NO2|20744654|3d|14|13|O 2.351 0.2062 -0.4379|O 2.7666 -0.3055 0.8341,0-1|N -1.6452 0.0349 -0.3061|C -2.1161 -1.3207 0.1216,2-1|C -2.2077 1.1382 0.5357,2-1|C -0.1735 0.0979 -0.3542,2-1|C 1.0249 0.1491 -0.3933,0-1,5-3|H -1.9673 0.1856 -1.2724,2-1|H -1.7743 -1.5093 1.1436,3-1|H -3.2083 -1.33 0.0707,3-1|H -1.7077 -2.0613 -0.5721,3-1|H -1.8679 1.0063 1.5673,4-1|H -1.8623 2.0925 0.1274,4-1|H -3.2982 1.0846 0.4774,4-1',
  'dimethyl(2-phosphinoethyl)phosphine|C4H12P2|548366|3d|18|17|P -1.2102 -0.0095 -0.609|P 3.1655 0.2008 0.3097|C 0.3881 0.4885 0.1406,0-1|C 1.5497 -0.3159 -0.4322,1-1,2-1|C -2.3381 1.1663 0.234,0-1|C -1.5551 -1.5302 0.3569,0-1|H 0.3422 0.385 1.2314,2-1|H 0.5428 1.5549 -0.0663,2-1|H 1.6155 -0.1853 -1.5187,3-1|H 1.4196 -1.3867 -0.2399,3-1|H -2.1606 2.1855 -0.1214,4-1|H -2.1982 1.1548 1.319,4-1|H -3.3808 0.9119 0.0222,4-1|H -2.5738 -1.8784 0.162,5-1|H -1.4554 -1.3609 1.4332,5-1|H -0.8683 -2.3327 0.0726,5-1|H 2.7683 0.1672 1.6675,1-1|H 3.0076 1.5981 0.1501,1-1',
  'dimethyl(methylaminomethyl)amine|C4H12N2|19385892|3d|18|17|N -1.0017 0.0116 0.3155|N 1.4003 -0.3317 0.2811|C 0.2925 0.5101 -0.1824,0-1,1-1|C -1.2998 -1.3272 -0.2025,0-1|C -2.0755 0.9351 -0.059,0-1|C 2.6842 0.2021 -0.1527,1-1|H 0.2884 0.5542 -1.2794,2-1|H 0.4463 1.529 0.1951,2-1|H 1.3801 -0.3707 1.2997,1-1|H -0.5658 -2.0627 0.1433,3-1|H -1.325 -1.3498 -1.2981,3-1|H -2.2717 -1.6728 0.1686,3-1|H -1.8923 1.9298 0.3627,4-1|H -3.0349 0.5962 0.348,4-1|H -2.1766 1.0341 -1.146,4-1|H 2.7475 0.241 -1.2449,5-1|H 3.4882 -0.4509 0.2006,5-1|H 2.8613 1.2036 0.2527,5-1',
  'dimethyl(methylaminooxy)amine|C3H10N2O|18463978|3d|16|15|O -0.2842 -0.2887 0.3187|N 0.9688 -0.0020 -0.3628,0-1|N -1.3862 0.4252 -0.3053,0-1|C 1.8547 -1.0996 0.013,1-1|C 1.4239 1.2586 0.2153,1-1|C -2.5771 -0.2935 0.121,2-1|H 1.4735 -2.044 -0.39,3-1|H 1.952 -1.2057 1.0998,3-1|H 2.8531 -0.9494 -0.4118,3-1|H 0.7843 2.0898 -0.0993,4-1|H 2.4331 1.4966 -0.1396,4-1|H 1.4447 1.2338 1.3111,4-1|H -1.35 1.3105 0.1989,2-1|H -2.5896 -1.3049 -0.2973,5-1|H -3.4691 0.2284 -0.2379,5-1|H -2.6384 -0.3593 1.2123,5-1',
  'dimethyl(methylazo)amine|C3H9N3|13030565|3d|15|14|N 0.9252 0.0228 0.1039|N -0.3491 0.5058 -0.0315,0-1|N -1.2377 -0.3594 0.0926,1-2|C 1.9854 1.0007 -0.0342,0-1|C 1.2501 -1.3826 -0.0683,0-1|C -2.5739 0.2128 -0.0624,2-1|H 1.6276 1.9861 0.2788,3-1|H 2.3012 1.0372 -1.0804,3-1|H 2.8278 0.7127 0.6007,3-1|H 0.5127 -2.0191 0.4276,4-1|H 2.2268 -1.5846 0.3814,4-1|H 1.2862 -1.608 -1.1375,4-1|H -3.321 -0.5778 0.0535,5-1|H -2.6989 0.6557 -1.0561,5-1|H -2.7655 0.9761 0.6991,5-1',
  'dimethyl(methylazomethyl)amine|C4H11N3|21044656|3d|18|17|N 1.5017 0.0341 0.3281|N -0.9587 0.1398 0.1709|N -1.9811 -0.4456 -0.2403,1-2|C 0.2736 -0.5739 -0.2127,0-1,1-1|C 1.7018 1.3824 -0.2065,0-1|C 2.6619 -0.8041 0.0202,0-1|C -3.1992 0.2673 0.1403,2-1|H 0.3305 -0.6368 -1.3083,3-1|H 0.1979 -1.6009 0.1694,3-1|H 0.8759 2.0439 0.0766,4-1|H 1.7888 1.3856 -1.2992,4-1|H 2.6109 1.8296 0.2115,4-1|H 2.5444 -1.8011 0.4592,5-1|H 3.5719 -0.3768 0.456,5-1|H 2.8164 -0.9179 -1.059,5-1|H -3.2149 1.2752 -0.2877,6-1|H -3.2898 0.3371 1.2295,6-1|H -4.0694 -0.2764 -0.2388,6-1',
  'dimethyl(methylene)silane|C3H8Si|138118|3d|12|11|Si 0 0.0132 0.3775|C -1.5478 -0.8619 -0.1246,0-1|C 1.5233 -0.904 -0.1245,0-1|C 0.0245 1.7527 -0.1284,0-2|H -2.4359 -0.3474 0.2552,1-1|H -1.5658 -1.8848 0.264,1-1|H -1.636 -0.9189 -1.214,1-1|H 2.4251 -0.4141 0.2555,2-1|H 1.61 -0.9633 -1.214,2-1|H 1.5133 -1.927 0.264,2-1|H 0.0426 2.5326 0.6222,3-1|H 0.0224 2.0095 -1.18,3-1',
  'dimethyl(methylphosphino)phosphine|C3H10P2|145198|3d|15|14|P -0.6519 -0.0804 0.6809|P 1.0512 0.8751 -0.5028,0-1|C -1.9929 0.9334 -0.0533,0-1|C -0.7855 -1.5797 -0.3675,0-1|C 2.379 -0.1484 0.2427,1-1|H 0.9217 0.1868 -1.7319,1-1|H -1.9364 1.9662 0.3043,2-1|H -2.9663 0.5329 0.2465,2-1|H -1.9633 0.9468 -1.1472,2-1|H -0.8486 -1.3507 -1.4357,3-1|H -1.6915 -2.1324 -0.0986,3-1|H 0.0627 -2.2517 -0.2081,3-1|H 3.3289 0.0707 -0.2547,4-1|H 2.1943 -1.2204 0.1334,4-1|H 2.5024 0.079 1.3059,4-1',
  'dimethyl(methylphosphinomethyl)phosphine|C4H12P2|16702394|3d|18|17|P 1.297 -0.0441 0.6095|P -1.8377 -0.2851 0.6884|C -0.3414 0.5383 -0.0501,0-1,1-1|C 1.5634 -1.5376 -0.425,0-1|C 2.4082 1.1324 -0.2584,0-1|C -3.0895 0.1962 -0.5645,1-1|H -0.3532 0.4149 -1.1381,2-1|H -0.4305 1.6104 0.1563,2-1|H -1.5902 -1.5952 0.2147,1-1|H 0.8676 -2.3319 -0.14,3-1|H 2.5801 -1.9171 -0.2858,3-1|H 1.4228 -1.3259 -1.4891,3-1|H 2.2769 2.143 0.1393,4-1|H 2.2076 1.1603 -1.3335,4-1|H 3.4538 0.8455 -0.1133,4-1|H -3.2816 1.2721 -0.524,5-1|H -4.0315 -0.3261 -0.3745,5-1|H -2.7586 -0.0594 -1.5752,5-1',
  'dimethyl(methylsilyl)silane|C3H12Si2|79109|3d|17|16|Si 0.8937 1.0E-4 -0.5685|Si -1.3895 -7.0E-4 -0.8863,0-1|C 1.364 1.535 0.3509,0-1|C 1.3662 -1.5339 0.3512,0-1|C -2.2343 -4.0E-4 0.7528,1-1|H 1.5364 4.0E-4 -1.907,0-1|H -1.7578 1.2084 -1.6657,1-1|H -1.757 -1.2103 -1.6649,1-1|H 1.0703 2.4355 -0.1977,2-1|H 0.8893 1.5733 1.3364,2-1|H 2.4467 1.5808 0.504,2-1|H 1.0737 -2.435 -0.1971,3-1|H 2.4491 -1.5783 0.5043,3-1|H 0.8917 -1.5726 1.3368,3-1|H -1.9692 -0.8841 1.3417,4-1|H -1.9698 0.8839 1.3412,4-1|H -3.3221 -9.0E-4 0.6318,4-1',
  'dimethyl(nitromethyl)amine|C3H8N2O2|143107|3d|15|14|O 1.4191 -0.7634 0.9831|O 1.9579 0.6822 -0.5891|N -1.061 -0.1072 0.2179|N 1.2119 -0.167 -0.0819,0-1,1-2|C -0.0742 -0.4743 -0.7978,2-1,3-1|C -2.3985 -0.5037 -0.2322,2-1|C -1.0551 1.3334 0.5,2-1|H -0.0524 -1.5469 -1.014,4-1|H -0.1252 0.1162 -1.7179,4-1|H -2.6932 0.0086 -1.1555,5-1|H -3.1465 -0.2874 0.5389,5-1|H -2.4379 -1.5843 -0.41,5-1|H -0.1319 1.664 0.9868,6-1|H -1.858 1.5846 1.2037,6-1|H -1.2048 1.9309 -0.407,6-1',
  'dimethyl(phosphino)phosphine|C2H8P2|20655089|3d|12|11|P -0.2124 -1.0E-4 -0.7221|P 1.8887 7.0E-4 0.1657,0-1|C -0.8375 -1.4044 0.2782,0-1|C -0.8388 1.4039 0.2782,0-1|H -0.382 -2.3447 -0.0478,2-1|H -1.9199 -1.4994 0.1463,2-1|H -0.6448 -1.2824 1.3486,2-1|H -0.3841 2.3444 -0.0479,3-1|H -0.6458 1.2821 1.3486,3-1|H -1.9213 1.4978 0.1464,3-1|H 2.4361 -1.0448 -0.6149,1-1|H 2.4353 1.0465 -0.6149,1-1',
  'dimethyl(phosphinomethyl)phosphine|C3H10P2|23414189|3d|15|14|P 0.5733 -0.0048 -0.6174|P -2.5334 -0.0184 -0.1038|C -0.8579 0.6248 0.3833,0-1,1-1|C 0.8953 -1.6049 0.2236,0-1|C 1.9227 1.0033 0.1142,0-1|H -0.6947 0.4155 1.4455,2-1|H -0.8946 1.7138 0.2706,2-1|H 0.0926 -2.3176 0.0139,3-1|H 0.9712 -1.4858 1.3085,3-1|H 1.8323 -2.0396 -0.1369,3-1|H 1.809 2.0537 -0.1693,4-1|H 2.895 0.6585 -0.2496,4-1|H 1.9258 0.9433 1.2067,4-1|H -2.3746 -1.3267 0.4113,1-1|H -3.2449 0.4821 1.0123,1-1',
  'dimethyl(silyl)silane|C2H10Si2|519252|3d|14|13|Si 0.1545 -1.0E-4 -0.48|Si -2.0619 -9.0E-4 0.1272,0-1|C 0.9528 1.5345 0.1764,0-1|C 0.9546 -1.5335 0.1764,0-1|H 0.2186 0 -1.9634,0-1|H -2.1622 -8.0E-4 1.6087,1-1|H -2.7186 -1.2155 -0.4188,1-1|H -2.7195 1.2132 -0.4191,1-1|H 0.9038 1.5759 1.2691,2-1|H 2.0088 1.5765 -0.1085,2-1|H 0.4699 2.4353 -0.2151,2-1|H 0.9056 -1.5749 1.2692,3-1|H 0.4726 -2.4349 -0.215,3-1|H 2.0106 -1.5744 -0.1085,3-1',
  'dimethyl(vinyl)amine|C4H9N|521812|3d|14|13|N 0.4524 0.0144 -0.0581|C 1.6746 0.8003 0.0119,0-1|C 0.6 -1.4306 0.0211,0-1|C -0.764 0.6011 0.0359,0-1|C -1.9631 0.0148 -0.0108,3-2|H 1.5288 1.8117 -0.3843,1-1|H 2.4731 0.3379 -0.5786,1-1|H 2.0131 0.8812 1.0501,1-1|H 0.064 -1.9243 -0.797,2-1|H 0.2204 -1.8088 0.9768,2-1|H 1.65 -1.7347 -0.0559,2-1|H -0.7214 1.6815 0.1383,3-1|H -2.8636 0.6153 0.066,4-1|H -2.0886 -1.0556 -0.1249,4-1',
  'dimethyl(vinyl)phosphine|C4H9P|23271249|3d|14|13|P 0.5305 -0.0026 -0.631|C 1.7799 1.0581 0.1897,0-1|C 0.8409 -1.599 0.2144,0-1|C -0.9814 0.5401 0.2602,0-1|C -2.1699 0.0034 -0.0333,3-2|H 2.7875 0.7643 -0.1196,1-1|H 1.7268 0.9845 1.2803,1-1|H 1.6365 2.1065 -0.0887,1-1|H 1.8165 -1.9984 -0.0791,2-1|H 0.082 -2.3372 -0.0616,2-1|H 0.8336 -1.493 1.3036,2-1|H -0.9382 1.333 1.0006,3-1|H -3.0621 0.345 0.4815,4-1|H -2.292 -0.7765 -0.7778,4-1',
  'dimethyl(vinyloxy)amine|C4H9NO|20651889|3d|15|14|O -0.2473 0.4209 -0.3452|N 0.9529 -0.0095 0.3622,0-1|C 1.9856 0.9424 -0.0417,1-1|C 1.2413 -1.3406 -0.1677,1-1|C -1.333 -0.1008 0.2844,0-1|C -2.5995 0.0878 -0.0921,4-2|H 1.7346 1.9442 0.3234,2-1|H 2.1038 0.9942 -1.1302,2-1|H 2.9504 0.672 0.4006,2-1|H 0.4981 -2.0765 0.1573,3-1|H 2.2065 -1.696 0.2112,3-1|H 1.2816 -1.3538 -1.2634,3-1|H -1.1277 -0.681 1.1754,4-1|H -3.4153 -0.3482 0.4736,5-1|H -2.8396 0.6787 -0.969,5-1',
  'dimethyl-(methyleneamino)amine|C3H8N2|74857|3d|13|12|N 0.3494 -0.0097 0.2246|N -0.7977 -0.3289 -0.4301,0-1|C 0.8841 1.326 -0.0712,0-1|C 1.4179 -0.9969 0.0472,0-1|C -1.8536 0.0096 0.2296,1-2|H 1.1866 1.4153 -1.1207,2-1|H 1.7456 1.5537 0.5661,2-1|H 0.1296 2.0944 0.1307,2-1|H 1.0631 -1.9923 0.3374,3-1|H 2.2771 -0.7675 0.6869,3-1|H 1.7552 -1.0469 -0.9943,3-1|H -2.8482 -0.1944 -0.1971,4-1|H -1.8303 0.5004 1.219,4-1',
  'dimethyl-[(E)-1-nitroethylideneamino]amine|C4H9N3O2|12503829|3d|18|17|O 2.7059 0.4064 0.4338|O 1.7807 -1.5181 -0.122|N -1.718 0.0902 -0.0017|N -0.4788 -0.4468 0.1268,2-1|N 1.7571 -0.296 0.0626,0-1,1-2|C -2.5665 -0.6183 -0.9638,2-1|C -2.4529 0.2337 1.261,2-1|C 0.4818 0.3641 -0.1727,3-2,4-1|C 0.4906 1.7849 -0.6241,7-1|H -3.5119 -0.0874 -1.1209,5-1|H -2.7848 -1.6412 -0.6366,5-1|H -2.0677 -0.6728 -1.9381,5-1|H -1.8634 0.8212 1.9737,6-1|H -2.6671 -0.7391 1.7177,6-1|H -3.3957 0.7702 1.1087,6-1|H 0.447 2.4394 0.251,8-1|H -0.3721 1.9904 -1.2632,8-1|H 1.3959 2.0098 -1.1948,8-1',
  'dimethylamine|C2H7N|674|3d|10|9|N 1.0E-4 -0.5504 0|C -1.2001 0.2752 0,0-1|C 1.2001 0.2752 0,0-1|H 0 -1.1423 0.8302,0-1|H -1.2506 0.9105 0.8903,1-1|H -2.0853 -0.3685 -0.0051,1-1|H -1.2467 0.906 -0.8936,1-1|H 2.0853 -0.3682 -0.0050,2-1|H 1.2506 0.9106 0.8903,2-1|H 1.2467 0.906 -0.8937,2-1',
  'dimethylamino(methoxy)methanol|C4H11NO2|12675972|3d|18|17|O 0.9965 -0.6508 -0.4404|O 0.7898 1.5294 0.458|N -1.1822 0.1511 0.273|C 0.2809 0.1907 0.4771,0-1,1-1,2-1|C -1.5804 0.6064 -1.0609,2-1|C -1.7055 -1.1957 0.5151,2-1|C 2.4009 -0.6311 -0.2218,0-1|H 0.4852 -0.1776 1.4899,3-1|H -2.669 0.5419 -1.1754,4-1|H -1.1228 0.0118 -1.8594,4-1|H -1.33 1.659 -1.2218,4-1|H -1.4505 -1.5334 1.5258,5-1|H -1.3209 -1.9295 -0.2021,5-1|H -2.7997 -1.1985 0.4543,5-1|H 2.8178 0.3514 -0.4612,6-1|H 2.8595 -1.3677 -0.8872,6-1|H 2.6364 -0.9028 0.8116,6-1|H 0.398 1.9938 -0.2967,1-1',
  'dimethylamino(methyl)carbamic acid|C4H10N2O2|18704616|3d|18|17|O 1.2683 -1.5577 -0.0966|O 2.3779 0.4052 0.0203|N -1.1114 -0.4031 -0.0371|N 0.047 0.3991 0.0135,2-1|C -1.9502 -0.0982 -1.1913,2-1|C -1.8666 -0.3981 1.2107,2-1|C -0.0724 1.8482 0.0987,3-1|C 1.3075 -0.1953 -0.0182,0-1,1-2,3-1|H -2.7451 -0.8458 -1.2912,4-1|H -1.3646 -0.1357 -2.1169,4-1|H -2.4209 0.8887 -1.1196,4-1|H -1.2155 -0.6406 2.0581,5-1|H -2.6479 -1.1658 1.184,5-1|H -2.3471 0.5657 1.4103,5-1|H -0.4148 2.235 -0.8655,6-1|H 0.8927 2.3086 0.3284,6-1|H -0.781 2.1269 0.8825,6-1|H 2.1686 -1.9466 -0.1164,0-1',
  'dimethylamino-(N\',N\'-dimethylhydrazino)amine|C4H14N4|44790253|3d|22|21|N 1.8018 0.0146 0.3211|N -1.7923 0.0024 -0.3205|N 0.5546 -0.3259 -0.3097,0-1|N -0.5531 0.271 0.3594,1-1,2-1|C 2.773 -1.0195 -0.0338,0-1|C 2.2539 1.3249 -0.1536,0-1|C -2.7408 1.0476 0.0622,1-1|C -2.2971 -1.3151 0.0749,1-1|H 0.5567 -0.0461 -1.29,2-1|H -0.5892 -0.0512 1.3257,3-1|H 2.9338 -1.0939 -1.1164,4-1|H 3.7388 -0.8151 0.442,4-1|H 2.4453 -1.9997 0.3325,4-1|H 3.2062 1.5899 0.3199,5-1|H 2.3954 1.3541 -1.2409,5-1|H 1.5425 2.1121 0.1214,5-1|H -3.6991 0.8985 -0.4481,6-1|H -2.9287 1.0723 1.1427,6-1|H -2.3734 2.0341 -0.2447,6-1|H -2.4685 -1.3945 1.1554,7-1|H -3.2439 -1.5254 -0.4356,7-1|H -1.6028 -2.1097 -0.2219,7-1',
  'dimethylamino-methyl-methylazo-amine|C4H12N4|19044884|3d|20|19|N -1.5773 -0.0299 -0.015|N -0.2607 -0.5119 -0.0294,0-1|N 0.7811 0.3751 -0.0023,1-1|N 1.903 -0.1689 0.0039,2-2|C -1.8595 0.8082 -1.1773,0-1|C -1.8879 0.6587 1.2351,0-1|C -0.0794 -1.9496 -0.0492,1-1|C 2.9806 0.8184 0.0342,3-1|H -1.6466 0.2644 -2.1047,4-1|H -1.2731 1.7343 -1.1797,4-1|H -2.9214 1.0765 -1.2056,4-1|H -1.7018 0.0018 2.0925,5-1|H -2.9491 0.9295 1.2692,5-1|H -1.2968 1.5721 1.3681,5-1|H 0.4414 -2.2598 0.8613,6-1|H 0.501 -2.2291 -0.9332,6-1|H -1.0481 -2.458 -0.0917,6-1|H 2.922 1.4365 0.9363,7-1|H 2.9459 1.4653 -0.8488,7-1|H 3.9445 0.3011 0.0387,7-1',
  'dimethylaminoazo(dimethyl)amine|C4H12N4|22505|3d|20|19|N 1.7148 -0.0105 0.0936|N -1.7257 0.0103 0.1332|N 0.4242 0.4431 0.0338,0-1|N -0.435 -0.4431 0.1962,1-1,2-2|C 2.7425 0.9938 -0.0912,0-1|C 2.062 -1.406 -0.1123,0-1|C -2.0518 1.4061 -0.1031,1-1|C -2.731 -0.9937 -0.1502,1-1|H 2.9992 1.0486 -1.1526,4-1|H 3.6251 0.7197 0.4934,4-1|H 2.3794 1.9671 0.2523,4-1|H 3.0664 -1.5895 0.2808,5-1|H 2.0441 -1.6195 -1.1845,5-1|H 1.3677 -2.0648 0.4159,5-1|H -1.9504 1.62 -1.1706,6-1|H -1.3967 2.0582 0.481,6-1|H -3.0828 1.5931 0.2114,6-1|H -3.6658 -0.7196 0.3465,7-1|H -2.4028 -1.9672 0.2262,7-1|H -2.884 -1.048 -1.2315,7-1',
  'dimethylaminocarbamic acid|C3H8N2O2|19939255|3d|15|14|O -2.2485 0.1908 0.834|O -1.4606 -0.2805 -1.2377|N 1.1356 -0.0424 -0.2076|N -0.0198 0.1284 0.5464,2-1|C 1.9305 1.1839 -0.1862,2-1|C 1.9086 -1.1685 0.3128,2-1|C -1.2459 -0.0117 -0.0616,0-1,1-2,3-1|H 1.3564 2.0202 -0.6016,4-1|H 2.8246 1.074 -0.81,4-1|H 2.2473 1.4568 0.8274,4-1|H 1.3183 -2.0911 0.2702,5-1|H 2.2236 -1.0121 1.3513,5-1|H 2.8024 -1.3369 -0.2981,5-1|H 0.0641 0.3523 1.5331,3-1|H -3.1327 0.095 0.4201,0-1',
  'dimethylaminomethanediol|C3H9NO2|5259295|3d|15|14|O 1.6829 0.7043 -0.4679|O 0.9287 -1.0937 0.8204|N -0.6756 0.2811 -0.3637|C 0.6777 -0.3037 -0.3422,0-1,1-1,2-1|C -0.9104 1.1705 0.7741,2-1|C -1.7033 -0.7585 -0.4207,2-1|H 0.7771 -0.9543 -1.2201,3-1|H -0.8599 0.6439 1.7337,4-1|H -1.8981 1.6389 0.6945,4-1|H -0.1822 1.9885 0.79,4-1|H -1.7048 -1.3944 0.4718,5-1|H -1.5591 -1.3967 -1.2995,5-1|H -2.6976 -0.309 -0.5221,5-1|H 2.4322 0.305 -0.9417,0-1|H 1.5384 -1.8041 0.5579,1-1',
  'dimethylaminomethanol|C3H9NO|84150|3d|14|13|O 1.949 0.0104 -0.1114|N -0.4497 1.0E-4 -0.3181|C 0.7358 -0.6374 0.2666,0-1,1-1|C -0.5813 1.385 0.1375,1-1|C -1.6538 -0.7582 0.0254,1-1|H 0.81 -1.6725 -0.0851,2-1|H 0.6841 -0.6503 1.362,2-1|H 0.2819 1.9834 -0.1735,3-1|H -0.6763 1.455 1.2272,3-1|H -1.4615 1.8557 -0.3149,3-1|H -1.5832 -1.7842 -0.3525,4-1|H -2.5371 -0.312 -0.4451,4-1|H -1.823 -0.7998 1.1076,4-1|H 2.6762 -0.4797 0.3089,0-1',
  'dimethylaminooxy(dimethyl)amine|C4H12N2O|20504556|3d|19|18|O -0.0026 0.0223 0.5587|N 1.1851 -0.1674 -0.2628,0-1|N -1.1916 0.175 -0.2684,0-1|C 2.1618 -0.776 0.6353,1-1|C 1.5937 1.1825 -0.6391,1-1|C -1.5545 -1.1867 -0.649,2-1|C -2.1921 0.7503 0.6253,2-1|H 1.8189 -1.7697 0.9434,3-1|H 2.3312 -0.1774 1.5378,3-1|H 3.1207 -0.912 0.1237,3-1|H 0.8672 1.6341 -1.323,4-1|H 2.5493 1.1552 -1.1746,4-1|H 1.7058 1.8432 0.2286,4-1|H -0.8181 -1.6113 -1.3396,5-1|H -2.5132 -1.1899 -1.1798,5-1|H -1.6405 -1.8546 0.2162,5-1|H -1.8827 1.7537 0.9373,6-1|H -2.3474 0.1445 1.5256,6-1|H -3.152 0.8568 0.1086,6-1',
  'dimethylaminourea|C3H9N3O|14799320|3d|16|15|O -1.4283 -0.3217 1.2408|N 1.1409 -0.0471 0.2002|N -0.0155 0.1463 -0.5478,1-1|N -2.2943 0.2141 -0.8171|C 1.9353 1.1796 0.2157,1-1|C 1.9132 -1.1568 -0.3545,1-1|C -1.2512 -0.0144 0.0627,0-2,2-1,3-1|H 1.3611 2.0028 0.6565,4-1|H 2.2512 1.4833 -0.7895,4-1|H 2.8298 1.0512 0.8352,4-1|H 2.8075 -1.3437 0.2502,5-1|H 2.2274 -0.9692 -1.3881,5-1|H 1.3229 -2.0803 -0.3394,5-1|H 0.0689 0.4 -1.5273,2-1|H -3.2607 0.1353 -0.5187,3-1|H -2.1273 0.4667 -1.7853,3-1',
  'dimethylboranyl(methyl)boron|C3H9B2|22667549|2d|14|13|C 2.0 0.75|C 2.866 -0.75|C 4.5981 0.25|B 2.866 0.25,0-1,1-1|B 3.732 0.75,2-1,3-1|H 2.31 1.2869,0-1|H 1.4631 1.06,0-1|H 1.69 0.2131,0-1|H 2.246 -0.75,1-1|H 2.866 -1.37,1-1|H 3.486 -0.75,1-1|H 4.2881 -0.2869,2-1|H 5.135 -0.06,2-1|H 4.9081 0.7869,2-1',
  'dimethylboranyl(methyl)silicon|C3H9BSi|21133553|2d|14|13|Si 3.732 0.75|C 2.0 0.75|C 2.866 -0.75|C 4.5981 0.25,0-1|B 2.866 0.25,0-1,1-1,2-1|H 2.31 1.2869,1-1|H 1.4631 1.06,1-1|H 1.69 0.2131,1-1|H 2.246 -0.75,2-1|H 2.866 -1.37,2-1|H 3.486 -0.75,2-1|H 4.2881 -0.2869,3-1|H 5.135 -0.06,3-1|H 4.9081 0.7869,3-1',
  'dimethylboranylboron|C2H6B2|18380881|2d|10|9|C 3.732 0.75|C 2.0 0.75|B 2.866 0.25,0-1,1-1|B 2.866 -0.75,2-1|H 4.042 0.2131,0-1|H 4.269 1.06,0-1|H 3.422 1.2869,0-1|H 2.31 1.2869,1-1|H 1.4631 1.06,1-1|H 1.69 0.2131,1-1',
  'dimethylboron|C2H6B|13022000|2d|9|8|C 3.732 0.25|C 2.0 0.25|B 2.866 -0.25,0-1,1-1|H 4.042 -0.2869,0-1|H 4.269 0.56,0-1|H 3.422 0.7869,0-1|H 2.31 0.7869,1-1|H 1.4631 0.56,1-1|H 1.69 -0.2869,1-1',
  'dimethylcarbamic acid|C3H7NO2|44946|3d|13|12|O 1.3344 -1.1653 2.0E-4|O 1.4193 1.0862 -2.0E-4|N -0.6517 0.0099 1.0E-4|C -1.4286 1.2406 2.0E-4,2-1|C -1.4156 -1.2334 -2.0E-4,2-1|C 0.7422 0.062 -1.0E-4,0-1,1-2,2-1|H -2.0591 1.2594 0.8938,3-1|H -2.0587 1.2597 -0.8938,3-1|H -0.7842 2.1234 5.0E-4,3-1|H -2.0468 -1.2549 -0.8934,4-1|H -2.0471 -1.2552 0.8928,4-1|H -0.7742 -2.1169 -3.0E-4,4-1|H 2.313 -1.0976 2.0E-4,0-1',
  'dimethylcarbamoperoxoic acid|C3H7NO3|19828823|3d|14|13|O 1.1565 0.7857 -6.0E-4|O 0.6773 -1.4529 6.0E-4|O 2.5064 0.2447 -3.0E-4,0-1|N -1.0471 0.1064 4.0E-4|C -1.4891 1.4976 4.0E-4,3-1|C -2.1008 -0.8984 -0.0010,3-1|C 0.2967 -0.2831 5.0E-4,0-1,1-2,3-1|H -2.0949 1.6709 -0.8938,4-1|H -0.6553 2.2021 0.0028,4-1|H -2.0988 1.6697 0.8923,4-1|H -2.7175 -0.7631 0.8922,5-1|H -1.6927 -1.9123 -9.0E-4,5-1|H -2.7158 -0.7625 -0.8952,5-1|H 2.6565 0.3507 -0.9554,2-1',
  'dimethylcarbamoylcarbamic acid|C4H8N2O3|22418529|3d|17|16|O 0.3693 1.6314 -0.0122|O -2.7412 -1.1695 0.0037|O -2.3435 1.0585 0.01|N 1.7712 -0.2226 -3.0E-4|N -0.5801 -0.4757 -0.0069|C 1.9136 -1.6764 -0.0038,3-1|C 3.0136 0.5382 0.0195,3-1|C 0.5104 0.4051 -0.015,0-2,3-1,4-1|C -1.9134 -0.089 0.0049,1-1,2-2,4-1|H 1.4289 -2.0865 -0.8947,5-1|H 1.4462 -2.0868 0.8961,5-1|H 2.9708 -1.9579 -0.0152,5-1|H 3.5753 0.2731 0.9198,6-1|H 2.818 1.6133 0.0241,6-1|H 3.5968 0.2848 -0.8704,6-1|H -0.4182 -1.4761 -0.0102,4-1|H -3.6858 -0.9051 0.0096,1-1',
  'dimethylcyanamide|C3H6N2|15112|3d|11|10|N 0.4448 1.0E-4 0.1466|N -2.0562 -1.0E-4 -0.0592|C 1.2557 -1.2305 -0.0616,0-1|C 1.2557 1.2304 -0.0616,0-1|C -0.9 1.0E-4 0.0359,0-1,1-3|H 1.4923 -1.3474 -1.1237,2-1|H 0.7003 -2.1117 0.2752,2-1|H 2.186 -1.179 0.5121,2-1|H 1.4924 1.3473 -1.1236,3-1|H 2.1861 1.1789 0.512,3-1|H 0.7003 2.1117 0.2751,3-1',
  'dimethyldiazene|C2H6N2|10421|3d|10|9|N -0.4338 0.4484 -2.0E-4|N 0.4337 -0.4482 -2.0E-4,0-2|C -1.7852 -0.109 2.0E-4,0-1|C 1.7853 0.1088 2.0E-4,1-1|H -1.9588 -0.7189 0.8931,2-1|H -1.9591 -0.7192 -0.8924,2-1|H -2.5128 0.7078 2.0E-4,2-1|H 1.9594 0.719 -0.8924,3-1|H 2.5128 -0.7082 1.0E-4,3-1|H 1.9591 0.7186 0.8931,3-1',
  'dimethylenesilane|C2H4Si|22992656|3d|7|6|Si 0 -0.6606 0|C -1.513 0.3303 0,0-2|C 1.513 0.3303 0,0-2|H -2.478 -0.1608 -2.0E-4,1-1|H -1.4582 1.4118 -9.0E-4,1-1|H 2.478 -0.1606 9.0E-4,2-1|H 1.4581 1.4118 -0.0024,2-1',
  'dimethyliminioazanide|C2H6N2|5255105|3d|10|9|N 4.0E-4 -0.0436 0|N -0.0077 -1.3027 0,0-2|C -1.28 0.679 0,0-1|C 1.2873 0.6674 0,0-1|H -1.7687 0.5172 0.9645,2-1|H -1.9003 0.2981 -0.8162,2-1|H -1.0886 1.7452 -0.1482,2-1|H 1.2831 1.3859 0.8238,3-1|H 1.3912 1.1848 -0.9571,3-1|H 2.1069 -0.0453 0.1334,3-1',
  'dimethylolcarbamic acid|C3H7NO4|19089539|3d|15|14|O -2.4321 -0.0071 0.5178|O 1.1008 2.1113 -0.5253|O 1.828 -0.8878 0.4917|O 0.161 -2.0835 -0.4456|N -0.1493 0.1901 -0.0103|C -1.5104 0.2611 -0.5274,0-1,4-1|C 0.4316 1.4227 0.5199,1-1,4-1|C 0.5705 -1.0068 -0.0208,2-1,3-2,4-1|H -1.6457 -0.4967 -1.3051,5-1|H -1.699 1.2532 -0.949,5-1|H -0.3634 2.0557 0.9272,6-1|H 1.1505 1.2056 1.3148,6-1|H -3.3233 0.048 0.1329,0-1|H 1.4622 2.9287 -0.1424,1-1|H 2.3124 -1.7405 0.4695,2-1',
  'dimethylphosphine|C2H7P|69607|3d|10|9|P -1.0E-4 -0.7893 0|C 1.4013 0.3946 0,0-1|C -1.4012 0.3947 0,0-1|H -1.0E-4 -1.1025 -1.38,0-1|H 1.295 1.1345 -0.7986,1-1|H 2.3442 -0.1377 -0.1542,1-1|H 1.4603 0.923 0.9559,1-1|H -2.3443 -0.1374 -0.1541,2-1|H -1.2949 1.1344 -0.7988,2-1|H -1.46 0.9233 0.9557,2-1',
  'dimethylphosphinic acid|C2H7O2P|76777|3d|12|11|P -1.0E-4 -0.1183 0.0342|O 0.0079 -0.0711 -1.5819,0-1|O 0.0087 -1.5061 0.6035,0-2|C -1.4355 0.8381 0.4669,0-1|C 1.419 0.8574 0.4774,0-1|H -1.5113 0.9449 1.5526,3-1|H -1.3853 1.8388 0.0284,3-1|H -2.3452 0.3507 0.1054,3-1|H 1.3587 1.8574 0.0387,4-1|H 1.4852 0.9651 1.5637,4-1|H 2.338 0.3824 0.1228,4-1|H -0.7382 -0.4756 -2.074,1-1',
  'dimethylphosphino(dimethyl)phosphine|C4H12P2|77247|3d|18|17|P -0.9308 0 -0.663|P 0.9308 -2.0E-4 0.6628,0-1|C -1.7706 1.4006 0.1742,0-1|C -1.7707 -1.4003 0.1744,0-1|C 1.7705 -1.4005 -0.1743,1-1|C 1.7709 1.4004 -0.1741,1-1|H -2.8049 1.4733 -0.1768,2-1|H -1.277 2.348 -0.0616,2-1|H -1.7981 1.2885 1.2625,2-1|H -1.7983 -1.2883 1.2626,3-1|H -1.2773 -2.3479 -0.0615,3-1|H -2.8049 -1.473 -0.1767,3-1|H 2.8046 -1.4735 0.1768,4-1|H 1.7982 -1.2885 -1.2625,4-1|H 1.2768 -2.348 0.0614,4-1|H 1.2774 2.3479 0.0619,5-1|H 1.7986 1.2884 -1.2623,5-1|H 2.8051 1.473 0.1771,5-1',
  'dimethylphosphinomethanol|C3H9OP|147543|3d|14|13|P -0.5292 -0.0017 -0.6313|O 2.2051 -0.0047 -0.0559|C 0.9593 0.5937 0.2946,0-1,1-1|C -1.8269 1.016 0.173,0-1|C -0.8084 -1.6032 0.2196,0-1|H 1.0595 1.669 0.1133,2-1|H 0.8108 0.4518 1.3701,2-1|H -2.8204 0.6851 -0.1434,3-1|H -1.7154 2.0671 -0.1092,3-1|H -1.7767 0.9491 1.2638,3-1|H -1.7572 -2.0434 -0.1012,4-1|H -0.838 -1.4868 1.307,4-1|H -0.0092 -2.3088 -0.0259,4-1|H 2.8877 0.4143 0.4956,1-1',
  'dimethylphosphinooxy(dimethyl)phosphine|C4H12OP2|636200|3d|19|18|P 1.4066 -0.3605 0.5188|P -1.3441 -0.2961 -0.5041|O 0.0031 0.3426 0.1255,0-1,1-1|C 1.8864 -1.0134 -1.1297,0-1|C 2.4655 1.139 0.5649,0-1|C -2.3738 1.2222 -0.6005,1-1|C -2.0436 -1.0338 1.0251,1-1|H 2.9335 -1.331 -1.115,3-1|H 1.7741 -0.2598 -1.9152,3-1|H 1.2824 -1.8851 -1.3978,3-1|H 2.2066 1.7588 1.4283,4-1|H 2.3452 1.7454 -0.3378,4-1|H 3.5195 0.8594 0.6523,4-1|H -1.9947 1.8868 -1.3822,5-1|H -2.3699 1.7721 0.3454,5-1|H -3.4089 0.9664 -0.8448,5-1|H -3.077 -1.3498 0.8537,6-1|H -2.0388 -0.3225 1.8565,6-1|H -1.4704 -1.9156 1.326,6-1',
  'dimethylphosphinooxymethanol|C3H9O2P|21932113|3d|15|14|P -1.0129 0.0046 0.6067|O 0.3738 -0.2841 -0.183,0-1|O 2.7032 -0.1461 -0.3485|C -2.0704 -1.2488 -0.2192,0-1|C -1.5592 1.5045 -0.3027,0-1|C 1.5655 0.1699 0.4467,1-1,2-1|H -1.7763 -2.2557 0.0909,3-1|H -1.9888 -1.1909 -1.3088,3-1|H -3.1195 -1.1029 0.0543,3-1|H -0.9242 2.3571 -0.045,4-1|H -2.5897 1.7572 -0.0364,4-1|H -1.5105 1.3587 -1.3859,4-1|H 1.5444 1.2602 0.5575,5-1|H 1.6953 -0.2914 1.4334,5-1|H 2.9633 -1.0559 -0.1255,2-1',
  'dimethylphosphinous acid|C2H7OP|10214377|3d|11|10|P 0 -0.087 -0.6258|O 0.0107 -1.453 0.2412,0-1|C -1.4074 0.7615 0.1925,0-1|C 1.3968 0.7784 0.1921,0-1|H -1.3042 0.7554 1.2817,2-1|H -2.3488 0.2662 -0.0628,2-1|H -1.4712 1.8018 -0.1398,2-1|H 2.3442 0.2946 -0.063,3-1|H 1.2938 0.7715 1.2814,3-1|H 1.448 1.8194 -0.1404,3-1|H -0.7504 -2.0217 -0.0036,1-1',
  'dimethylphosphoryl(dimethyl)phosphine|C4H12OP2|13700720|3d|19|18|P -0.8082 0.0256 0.0917|P 1.1359 0.0151 -0.7944,0-1|O -0.7621 0.2975 1.5691,0-2|C -1.5881 -1.5397 -0.2715,0-1|C -1.8027 1.2303 -0.7745,0-1|C 1.892 -1.4171 0.0612,1-1|C 1.9331 1.3884 0.1185,1-1|H -1.0563 -2.3634 0.2125,3-1|H -2.619 -1.5413 0.0944,3-1|H -1.6107 -1.7269 -1.349,3-1|H -2.8237 1.2317 -0.3823,4-1|H -1.3877 2.2346 -0.6507,4-1|H -1.8496 1.0047 -1.8438,4-1|H 1.4487 -2.352 -0.2928,5-1|H 1.7475 -1.3601 1.1439,5-1|H 2.9667 -1.4588 -0.1383,5-1|H 1.8473 1.2607 1.2012,6-1|H 1.4686 2.3417 -0.1493,6-1|H 2.9961 1.448 -0.1331,6-1',
  'dimethylphosphoryl(methoxy)methane|C4H11O2P|5220190|3d|18|17|P 0.9196 0.0034 0.1063|O -1.6175 0.2511 0.1666|O 1.0755 0.2434 1.5803,0-2|C -0.666 -0.6789 -0.3332,0-1,1-1|C 2.1226 -1.1447 -0.5354,0-1|C 1.1135 1.4839 -0.8657,0-1|C -2.9477 -0.1582 -0.1189,1-1|H -0.7624 -0.7774 -1.4191,3-1|H -0.8075 -1.6557 0.1402,3-1|H 3.1364 -0.7685 -0.372,4-1|H 2.0304 -2.114 -0.0376,4-1|H 1.9824 -1.2963 -1.6094,4-1|H 0.373 2.2351 -0.5772,5-1|H 2.1097 1.9103 -0.7184,5-1|H 0.9869 1.2702 -1.9308,5-1|H -3.6333 0.5897 0.2882,6-1|H -3.1615 -1.1222 0.3528,6-1|H -3.1043 -0.2243 -1.1999,6-1',
  'dimethylphosphorylformaldehyde|C3H7O2P|21359013|3d|13|12|P 0.4571 0.0076 -0.155|O 0.4515 0.0481 -1.6515,0-2|O -2.1178 -0.0093 -0.0542|C 1.1019 1.4486 0.6493,0-1|C 1.2206 -1.4162 0.572,0-1|C -1.1132 -0.0787 0.6394,0-1,2-2|H 2.1438 1.61 0.3579,3-1|H 0.5319 2.3395 0.3699,3-1|H 1.072 1.3508 1.7385,3-1|H 2.2704 -1.4774 0.2706,4-1|H 1.1902 -1.3782 1.665,4-1|H 0.723 -2.3348 0.2474,4-1|H -1.1528 -0.1899 1.7347,5-1',
  'dimethylphosphorylmethane|C3H9OP|69609|3d|14|13|P 0 -1.0E-4 -0.1169|O 1.0E-4 -3.0E-4 -1.6181,0-2|C 1.5862 -0.4143 0.5785,0-1|C -1.1521 -1.1664 0.5784,0-1|C -0.4342 1.581 0.5781,0-1|H 1.5479 -0.4043 1.6714,2-1|H 1.8973 -1.412 0.2564,2-1|H 2.3455 0.3037 0.2562,2-1|H -1.1244 -1.1381 1.6714,3-1|H -2.1716 -0.9369 0.2562,3-1|H -0.91 -2.183 0.2564,3-1|H 0.2743 2.3491 0.2559,4-1|H -1.4356 1.8796 0.2557,4-1|H -0.4239 1.5431 1.671,4-1',
  'dimethylphosphorylmethanol|C3H9O2P|79931|3d|15|14|P -0.4273 2.0E-4 0.1191|O -0.5323 0.0049 1.617,0-2|O 2.1324 0.0090 -0.0097|C 1.052 -0.7789 -0.4797,0-1,2-1|C -0.453 1.6364 -0.5854,0-1|C -1.7717 -0.8716 -0.6613,0-1|H 1.1604 -1.8007 -0.1064,3-1|H 1.0852 -0.797 -1.5721,3-1|H 0.3708 2.2399 -0.1943,4-1|H -0.3593 1.5932 -1.6742,4-1|H -1.392 2.1419 -0.3429,4-1|H -1.6688 -0.853 -1.75,5-1|H -1.7906 -1.9157 -0.3368,5-1|H -2.7292 -0.4123 -0.4001,5-1|H 2.0893 0.0095 0.9617,2-1',
  'dimethylphosphoryloxy(dimethyl)phosphine|C4H12O2P2|23418945|3d|20|19|P -1.2703 -0.0791 -0.0060|P 1.6184 0.0953 0.6201|O 0.2532 0.4317 -0.1773,0-1,1-1|O -1.4175 -1.5612 0.1777,0-2|C -1.9147 0.8899 1.3416,0-1|C -2.0608 0.5368 -1.4786,0-1|C 2.0317 -1.508 -0.1719,1-1|C 2.7599 1.1945 -0.3056,1-1|H -1.4013 0.645 2.2755,4-1|H -1.7872 1.9591 1.1492,4-1|H -2.9818 0.6925 1.4763,4-1|H -1.6306 0.0687 -2.3684,5-1|H -3.1319 0.3176 -1.4578,5-1|H -1.9348 1.6198 -1.5652,5-1|H 1.3532 -2.2924 0.1748,6-1|H 3.0516 -1.8082 0.0858,6-1|H 1.957 -1.45 -1.2619,6-1|H 2.5488 2.2424 -0.0728,7-1|H 2.6613 1.0599 -1.3869,7-1|H 3.7977 0.9883 -0.028,7-1',
  'dimethylphosphoryloxymethane|C3H9O2P|11701032|3d|15|14|P -0.4908 -0.0040 0.084|O 0.9701 0.0422 0.7755,0-1|O -1.6107 -0.046 1.0846,0-2|C -0.5635 1.4275 -0.973,0-1|C -0.467 -1.429 -0.9841,0-1|C 2.1619 0.0093 0.013,1-1|H -1.5441 1.4889 -1.4541,3-1|H -0.4103 2.3413 -0.3924,3-1|H 0.191 1.3875 -1.7628,3-1|H -0.2621 -2.3365 -0.4096,4-1|H -1.4374 -1.5469 -1.4748,4-1|H 0.2913 -1.3341 -1.766,4-1|H 2.168 0.8071 -0.7323,5-1|H 2.2719 -0.9625 -0.4737,5-1|H 3.0087 0.1576 0.6882,5-1',
  'dimethylsilane|C2H8Si|66185|3d|11|10|Si 0 -0.6914 0|C -1.5325 0.3457 0,0-1|C 1.5324 0.3457 0,0-1|H 0 -1.5697 1.1972,0-1|H 0 -1.5697 -1.1973,0-1|H -1.5735 0.9891 0.8842,1-1|H -1.5734 0.989 -0.8843,1-1|H -2.4302 -0.2799 1.0E-4,1-1|H 2.4302 -0.2798 0,2-1|H 1.5735 0.989 -0.8842,2-1|H 1.5734 0.9891 0.8843,2-1',
  'dimethylsilicon|C2H6Si|6327141|2d|9|8|Si 2.866 -0.25|C 3.732 0.25,0-1|C 2.0 0.25,0-1|H 4.042 -0.2869,1-1|H 4.269 0.56,1-1|H 3.422 0.7869,1-1|H 2.31 0.7869,2-1|H 1.4631 0.56,2-1|H 1.69 -0.2869,2-1',
  'dinitromethane|CH2N2O4|61172|3d|9|8|O 1.6276 1.11 -0.263|O -1.628 1.1098 -0.2629|O 1.6673 -1.0925 -0.2805|O -1.6667 -1.0927 -0.2807|N 1.1943 -0.0020 0.0645,0-1,2-2|N -1.1945 -0.0022 0.0646,1-1,3-2|C 0 -0.0305 0.9579,4-1,5-1|H -1.0E-4 0.8554 1.5967,6-1|H 1.0E-4 -0.9537 1.5414,6-1',
  'diphosphanylformic acid ethyl ester|C3H8O2P2|22095215|3d|15|14|P 1.9973 0.173 -0.884|P 2.709 -1.3911 0.6129,0-1|O -0.645 -0.244 -0.3408|O 0.3665 1.6371 0.5416|C -1.8876 0.129 0.2638,2-1|C -2.934 -0.9101 -0.0784,4-1|C 0.3937 0.6062 -0.1151,0-1,2-1,3-2|H -1.7624 0.1842 1.351,4-1|H -2.1995 1.108 -0.1167,4-1|H -3.0574 -0.9898 -1.1636,5-1|H -2.6272 -1.8984 0.28,5-1|H -3.8987 -0.6558 0.3691,5-1|H 2.758 1.2681 -0.4107,0-1|H 4.0941 -1.3236 0.3316,1-1|H 2.7691 -0.5616 1.7577,1-1',
  'diphosphinomethanone|CH4OP2|15783432|3d|8|7|P 1.5734 0.7491 -1.0E-4|P -1.5736 0.7488 -1.0E-4|O 2.0E-4 -1.3591 -1.0E-4|C 0 -0.1388 2.0E-4,0-1,1-1,2-2|H 1.2309 1.8174 -0.8623,0-1|H 2.3076 -0.0898 -0.8716,0-1|H -2.3081 -0.0903 0.8709,1-1|H -1.2317 1.8172 0.8624,1-1',
  'diphosphorosomethane|CH2O2P2|21452149|3d|7|6|P 1.5635 -0.6411 -9.0E-4|P -1.5636 -0.6412 -9.0E-4|O 2.5279 0.4561 -0.0107,0-2|O -2.5278 0.4562 -0.0108,1-2|C 0 0.37 0.0233,0-1,1-1|H 0 0.9953 0.9227,4-1|H -1.0E-4 1.0338 -0.8483,4-1',
  'disulfanylboron|BHS2|16051943|2d|4|3|S 2.866 -0.25|S 3.732 0.25,0-1|B 2.0 0.25,0-1|H 4.269 -0.06,1-1',
  'disulfanylphosphine|H3PS2|17921481|3d|6|5|S -0.0331 -0.9096 0|S -1.5502 0.4692 0,0-1|P 1.5833 0.4404 0,0-1|H 1.4493 0.9124 1.3272,2-1|H 2.6137 -0.4808 0.303,2-1|H -1.5944 0.7399 1.3127,1-1',
  'dithioxosilane|S2Si|83705|3d|3|2|S -1.5605 0.3731 0|S 1.5605 0.3731 0|Si 0 -0.7463 0,0-2,1-2',
  'divinylamine|C4H7N|14455012|3d|12|11|N 9.0E-4 0.2714 0|C 1.2069 -0.3489 0,0-1|C -1.2076 -0.3493 0,0-1|C 2.4184 0.2132 0,1-2|C -2.4187 0.2136 0,2-2|H 5.0E-4 1.2857 1.0E-4,0-1|H 1.1454 -1.4339 0,1-1|H -1.1457 -1.4342 -1.0E-4,2-1|H 3.3118 -0.4016 0,3-1|H 2.5398 1.291 0,3-1|H -3.3125 -0.4006 -1.0E-4,4-1|H -2.5392 1.2915 0,4-1',
  'divinylphosphine|C4H7P|14947583|3d|12|11|P -0.0014 -0.9205 -0.2765|C 1.3965 0.0237 0.4534,0-1|C -1.3962 0.0224 0.4532,0-1|C 2.4092 0.4364 -0.3151,1-2|C -2.4081 0.4379 -0.315,2-2|H -0.0010 -0.502 -1.629,0-1|H 1.4098 0.2652 1.5117,1-1|H -1.4106 0.2626 1.5119,2-1|H 3.2284 0.9981 0.122,3-1|H 2.4564 0.2339 -1.38,3-1|H -3.2269 0.9997 0.1229,4-1|H -2.4553 0.2375 -1.3803,4-1',
  'divinylphosphinic acid|C4H7O2P|14475771|3d|14|13|P 0.0020 -0.5774 -0.0997|O 0.0116 -1.9079 0.8433,0-1|O 0.0053 -0.9886 -1.5533,0-2|C 1.3346 0.3657 0.5399,0-1|C -1.3392 0.3532 0.5401,0-1|C 1.8721 1.3863 -0.1353,3-2|C -1.8863 1.3688 -0.135,4-2|H 1.7479 0.1249 1.5152,3-1|H -1.7503 0.1083 1.5153,4-1|H -0.7369 -2.5384 0.7745,1-1|H 2.6958 1.9529 0.2843,5-1|H 1.4996 1.6704 -1.1129,5-1|H -2.7152 1.9276 0.2846,6-1|H -1.5165 1.6564 -1.1127,6-1',
  'divinylphosphinous acid|C4H7OP|23039339|3d|13|12|P -4.0E-4 -0.2321 0.5947|O 0.0042 -1.6137 -0.2449,0-1|C 1.3966 0.618 -0.2408,0-1|C -1.3986 0.6168 -0.2411,0-1|C 2.6597 0.3067 0.0661,2-2|C -2.6614 0.3042 0.0659,3-2|H 1.2262 1.4113 -0.9625,2-1|H -1.2289 1.4099 -0.9632,3-1|H 3.4805 0.8272 -0.4169,4-1|H 2.9135 -0.4598 0.791,4-1|H -3.4827 0.8234 -0.4172,5-1|H -2.9142 -0.4625 0.7909,5-1|H -0.7297 -2.1968 0.0449,1-1',
  'ethane-1,1,1,2-tetrol|C2H6O4|22259953|3d|12|11|O 1.5139 0.846 -0.309|O 0.416 -0.3387 1.3957|O 0.4681 -1.2019 -0.7963|O -1.9862 -0.0389 -0.0046|C 0.4337 -0.0268 0.0072,0-1,1-1,2-1|C -0.8456 0.7603 -0.293,3-1,4-1|H -0.8978 1.6694 0.3162,5-1|H -0.8851 1.0456 -1.35,5-1|H 2.3311 0.361 -0.1044,0-1|H 1.2427 -0.814 1.5837,1-1|H 1.2966 -1.6616 -0.5796,2-1|H -2.7702 0.4983 -0.2106,3-1',
  'ethane-1,1,1-triol|C2H6O3|10953422|3d|11|10|O 0.0692 -1.1784 0.8146|O 0.0779 1.1739 0.8203|O 1.0991 -0.0016 -0.9443|C 0.0493 -2.0E-4 0.017,0-1,1-1,2-1|C -1.2956 0.0063 -0.7076,3-1|H -2.1267 0.0076 0.0066,4-1|H -1.3971 0.8944 -1.3413,4-1|H -1.4033 -0.878 -1.3455,4-1|H 0.9219 -1.181 1.2812,0-1|H 0.9306 1.1679 1.2869,1-1|H 0.7185 0.0020 -1.8381,2-1',
  'ethane-1,1,2,2-tetrol|C2H6O4|3016424|3d|12|11|O 1.3968 -1.1706 0.0789|O 1.3829 1.1721 0.082|O -1.397 -1.1703 -0.0789|O -1.3827 1.1721 -0.0821|C 0.6919 -0.0017 -0.3231,0-1,1-1|C -0.692 -0.0016 0.3233,2-1,3-1,4-1|H 0.5938 -0.0016 -1.4155,4-1|H -0.594 -0.0015 1.4156,5-1|H 2.0674 -1.3477 -0.6024,0-1|H 2.052 1.359 -0.5982,1-1|H -2.0678 -1.3473 0.6021,2-1|H -2.0519 1.3591 0.5979,3-1',
  'ethane-1,1,2-triol|C2H6O3|5247113|3d|11|10|O 1.6392 -0.7167 0.039|O 0.5379 1.3435 0.1553|O -1.9228 0.024 -0.1089|C 0.482 0.0157 -0.3444,0-1,1-1|C -0.7364 -0.6664 0.2591,2-1,3-1|H 0.3974 0.0471 -1.4367,3-1|H -0.6778 -0.6825 1.3531,4-1|H -0.8121 -1.7041 -0.0813,4-1|H 2.3297 -0.5214 -0.617,0-1|H 1.0576 1.866 -0.4789,1-1|H -1.8289 0.9442 0.1911,2-1',
  'ethane-1,1-diol|C2H6O2|151211|3d|10|9|O 0.8624 1.0553 -0.1222|O 0.4972 -1.2589 -0.1201|C 0.0367 1.0E-4 0.3513,0-1,1-1|C -1.3964 0.2035 -0.109,2-1|H 0.0764 -0.0015 1.4454,2-1|H -1.7805 1.1732 0.2224,3-1|H -1.4595 0.1803 -1.2028,3-1|H -2.0449 -0.5925 0.2703,3-1|H 0.5437 1.3208 -1.0011,0-1|H 1.1999 -1.5518 0.4846,1-1',
  'ethanedihydroxamic acid|C2H4N2O4|74315|3d|12|11|O -2.8352 0.6627 0.1948|O 2.8353 0.6626 -0.1948|O -1.0644 -1.0221 -1.0941|O 1.0644 -1.0221 1.0941|N -1.4723 0.6202 0.5158,0-1|N 1.4723 0.6202 -0.5158,1-1|C -0.7198 -0.2607 -0.2046,2-2,4-1|C 0.7198 -0.2607 0.2046,3-2,5-1,6-1|H -1.1348 1.2911 1.1964,4-1|H 1.1348 1.2912 -1.1964,5-1|H -3.1938 0.0853 0.8901,0-1|H 3.1939 0.0853 -0.89,1-1',
  'ethanediimidic acid dimethyl ester|C4H8N2O2|352747|3d|16|15|O -1.4327 0.3743 -0.7013|O 1.3008 0.6937 0.4807|N -1.1888 -1.0598 1.1562|N 1.269 -1.159 -0.9801|C -0.7299 -0.3769 0.1658,0-1,2-2|C 0.7123 -0.3246 -0.1727,1-1,3-2,4-1|C -2.6348 0.9755 -0.2048,0-1|C 2.7041 0.8768 0.2562,1-1|H -2.5182 1.3068 0.8321,6-1|H -3.462 0.2659 -0.2945,6-1|H -2.8548 1.8498 -0.8234,6-1|H 3.0272 1.7355 0.8516,7-1|H 2.8995 1.0991 -0.7973,7-1|H 3.2651 -0.0012 0.591,7-1|H -2.2079 -0.9783 1.2101,2-1|H 2.267 -0.9762 -1.0974,3-1',
  'ethanehydroxamic acid|C2H5NO2|1990|3d|10|9|O 1.9089 -0.0435 0.0031|O -0.4241 1.3276 4.0E-4|N 0.6744 -0.7068 -0.0029,0-1|C -0.4342 0.0984 -0.0036,1-2,2-1|C -1.725 -0.6756 0.0031,3-1|H -2.1539 -0.6449 1.0084,4-1|H -2.4215 -0.2189 -0.7057,4-1|H -1.572 -1.719 -0.2869,4-1|H 0.6883 -1.7169 0.0839,2-1|H 2.4228 -0.6366 0.5767,0-1',
  'ethane|C2H6|6324|3d|8|7|C -0.756 0 0|C 0.756 0 0,0-1|H -1.1404 0.6586 0.7845,0-1|H -1.1404 0.3501 -0.9626,0-1|H -1.1405 -1.0087 0.1781,0-1|H 1.1404 -0.3501 0.9626,1-1|H 1.1405 1.0087 -0.1781,1-1|H 1.1404 -0.6586 -0.7845,1-1',
  'ethanol|C2H6O|702|3d|9|8|O -1.1712 0.2997 0|C -0.0463 -0.5665 0,0-1|C 1.2175 0.2668 0,1-1|H -0.0958 -1.212 0.8819,1-1|H -0.0952 -1.1938 -0.8946,1-1|H 2.105 -0.372 -0.0177,2-1|H 1.2426 0.9307 -0.8704,2-1|H 1.2616 0.9052 0.8886,2-1|H -1.1291 0.8364 0.8099,0-1',
  'ethanone|C2H3O|137849|2d|6|5|O 3.732 0.25|C 2.0 0.25|C 2.866 -0.25,0-2,1-1|H 2.31 0.7869,1-1|H 1.4631 0.56,1-1|H 1.69 -0.2869,1-1',
  'ethene-1,1,2,2-tetrol|C2H4O4|4866759|3d|10|9|O 1.3803 -1.1803 0|O 1.3749 1.1955 2.0E-4|O -1.4032 1.1676 -1.0E-4|O -1.3618 -1.1899 1.0E-4|C 0.6758 0.0060 -3.0E-4,0-1,1-1|C -0.666 0.0010 1.0E-4,2-1,3-1,4-2|H 2.3245 -0.9497 1.0E-4,0-1|H 2.3202 0.9692 2.0E-4,1-1|H -0.7794 1.9146 -3.0E-4,2-1|H -2.3034 -0.9442 2.0E-4,3-1',
  'ethene-1,1,2-triol|C2H4O3|173032|3d|9|8|O 1.6527 -0.717 -1.0E-4|O 0.5373 1.3634 0|O -1.9358 -0.0018 -1.0E-4|C 0.4666 -0.0131 1.0E-4,0-1,1-1|C -0.7207 -0.6315 1.0E-4,2-1,3-2|H -0.8305 -1.7079 0,4-1|H 1.4425 -1.6669 0,0-1|H 1.4864 1.5782 -1.0E-4,1-1|H -2.6169 -0.697 0,2-1',
  'ethene-1,1-diol|C2H4O2|101752|3d|8|7|O -1.1887 0.6835 1.0E-4|O 1.1906 0.6804 1.0E-4|C 0 -0.0139 -3.0E-4,0-1,1-1|C -0.0018 -1.3499 1.0E-4,2-2|H 0.9265 -1.9111 2.0E-4,3-1|H -0.9317 -1.9086 2.0E-4,3-1|H -0.9624 1.6289 3.0E-4,0-1|H 0.9668 1.6263 3.0E-4,1-1',
  'ethene-1,2-dione|C2O2|314937|3d|4|3|O 1.776 0 0|O -1.776 1.0E-4 -1.0E-4|C 0.6 0 0,0-2|C -0.6 -1.0E-4 1.0E-4,1-2,2-2',
  'ethenol|C2H4O|11199|3d|7|6|O -1.2048 0.2045 0|C 0.0133 -0.4159 0,0-1|C 1.1915 0.2114 0,1-2|H -0.0776 -1.4934 0,1-1|H 2.1168 -0.3534 0,2-1|H 1.2484 1.2942 0,2-1|H -1.8807 -0.4957 0,0-1',
  'ethenone hydrazone|C2H4N2|20275424|3d|8|7|N -1.5494 0.4481 0|N -0.6346 -0.5406 0,0-1|C 0.4748 -0.1564 0,1-2|C 1.7092 0.2489 0,2-2|H -1.3277 1.1675 0.6884,0-1|H -2.4616 0.0647 0.241,0-1|H 2.0243 1.0561 0.6508,3-1|H 2.4412 -0.2133 -0.6517,3-1',
  'ethenone oxime|C2H3NO|17796807|3d|7|6|O -1.5562 0.4696 0|N -0.6235 -0.5698 0,0-1|C 1.7015 0.2677 0|C 0.4781 -0.1675 0,1-2,2-2|H 1.9083 1.3313 0.0166,2-1|H 2.5337 -0.426 -0.0169,2-1|H -2.3962 -0.0202 -1.0E-4,0-1',
  'ethoxy(dimethoxy)amine|C4H11NO3|17991474|3d|19|18|O 0.876 -0.3007 0.4054|O -1.373 -0.977 0.445|O -0.8349 1.3088 0.4058|N -0.4509 0.0030 -0.1115,0-1,1-1,2-1|C 1.8243 0.3131 -0.4563,0-1|C 3.2185 0.0164 0.0536,4-1|C -1.3223 -2.1327 -0.3795,1-1|C -1.9376 1.7691 -0.3626,2-1|H 1.7134 -0.0837 -1.4724,4-1|H 1.6715 1.3984 -0.479,4-1|H 3.3453 0.3963 1.0727,5-1|H 3.393 -1.0639 0.0928,5-1|H 3.9757 0.4729 -0.5899,5-1|H -2.0533 -2.8534 -0.0025,6-1|H -0.3314 -2.5966 -0.3417,6-1|H -1.5855 -1.8835 -1.4128,6-1|H -2.179 2.785 -0.0374,7-1|H -2.8183 1.1396 -0.2002,7-1|H -1.684 1.8005 -1.4276,7-1',
  'ethoxy(dimethyl)amine|C4H11NO|19767327|3d|17|16|O -0.264 0.3917 0.2771|N 0.9858 -0.0125 -0.3575,0-1|C -1.3307 -0.2338 -0.4254,0-1|C 1.955 0.9968 0.0593,1-1|C 1.2975 -1.3102 0.2345,1-1|C -2.6436 0.168 0.2121,2-1|H -1.3203 0.0872 -1.4739,2-1|H -1.2593 -1.3248 -0.3878,2-1|H 1.6772 1.9744 -0.3493,3-1|H 2.9503 0.7578 -0.3305,3-1|H 2.0212 1.0874 1.1497,3-1|H 0.6673 -2.1066 -0.1714,4-1|H 1.2001 -1.3074 1.3265,4-1|H 2.3268 -1.5986 -0.0098,4-1|H -2.6714 -0.1379 1.2632,5-1|H -2.764 1.2563 0.1941,5-1|H -3.4889 -0.2885 -0.3107,5-1',
  'ethoxy(dimethyl)phosphine|C4H11OP|22354332|3d|17|16|P -1.0281 -0.0078 -0.6055|O 0.3711 0.2769 0.1637,0-1|C 1.5479 -0.1919 -0.4789,1-1|C -2.0653 1.2604 0.2237,0-1|C -1.574 -1.4959 0.3229,0-1|C 2.7485 0.1582 0.3741,2-1|H 1.5056 -1.2808 -0.6084,2-1|H 1.6576 0.2796 -1.4638,2-1|H -1.7676 2.2625 -0.0985,3-1|H -1.9699 1.2107 1.3126,3-1|H -3.1189 1.1204 -0.035,3-1|H -0.9489 -2.3555 0.064,4-1|H -2.6097 -1.7429 0.0721,4-1|H -1.51 -1.3419 1.4043,4-1|H 2.8126 1.2411 0.5241,5-1|H 2.6619 -0.296 1.3668,5-1|H 3.6748 -0.1885 -0.0926,5-1',
  'ethoxy(ethyl)amine|C4H11NO|99453|3d|17|16|O 0.4092 -0.0672 -0.2466|N -0.6273 0.8497 0.2074,0-1|C -1.8533 0.3487 -0.3959,1-1|C 1.6423 0.3673 0.3102,0-1|C -2.3151 -0.9322 0.2678,2-1|C 2.7442 -0.5664 -0.1429,3-1|H -2.6335 1.1081 -0.2739,2-1|H -1.7264 0.1944 -1.4741,2-1|H 1.8688 1.3862 -0.0258,3-1|H 1.5797 0.3575 1.4048,3-1|H -0.3652 1.7027 -0.2883,1-1|H -1.5943 -1.7448 0.1289,4-1|H -2.4664 -0.7895 1.3433,4-1|H -3.2682 -1.2564 -0.163,4-1|H 3.7099 -0.2611 0.2696,5-1|H 2.5338 -1.5935 0.1734,5-1|H 2.8147 -0.5783 -1.2356,5-1',
  'ethoxy(ethyl)phosphinous acid|C4H11O2P|12911270|3d|18|17|P -0.6004 0.6091 -0.5672|O 0.6117 -0.2373 0.1001,0-1|O -0.4109 1.9876 0.2597,0-1|C -1.9902 -0.0977 0.4029,0-1|C 1.9144 0.0299 -0.4002,1-1|C -2.4365 -1.4488 -0.1266,3-1|C 2.912 -0.8428 0.3312,4-1|H -1.71 -0.1893 1.4582,3-1|H -2.8386 0.5943 0.3559,3-1|H 1.9625 -0.1926 -1.4737,4-1|H 2.1824 1.082 -0.2429,4-1|H -2.7653 -1.3834 -1.1696,5-1|H -1.6298 -2.1881 -0.0726,5-1|H -3.2763 -1.8266 0.4659,5-1|H 3.9282 -0.6641 -0.0315,6-1|H 2.8814 -0.6445 1.4078,6-1|H 2.67 -1.9021 0.1958,6-1|H 0.324 2.5171 -0.1163,2-1',
  'ethoxy(methoxy)methanol|C4H10O3|22347844|3d|17|16|O 0.5966 0.0438 0.6756|O -1.4455 -0.3215 -0.529|O -0.6862 1.8673 -0.1377|C 1.4374 -0.0679 -0.4654,0-1|C -0.7156 0.5286 0.3621,0-1,1-1,2-1|C 2.7922 -0.585 -0.0309,3-1|C -1.9789 -1.4653 0.1253,1-1|H 0.9979 -0.7631 -1.1887,3-1|H 1.5565 0.9114 -0.9411,3-1|H -1.2548 0.5747 1.3162,4-1|H 3.2467 0.0914 0.7006,5-1|H 2.6943 -1.5609 0.456,5-1|H 3.4661 -0.6836 -0.8865,5-1|H -2.485 -2.0832 -0.6211,6-1|H -2.7098 -1.1666 0.8828,6-1|H -1.1792 -2.0551 0.5833,6-1|H -1.1699 2.4276 0.4925,2-1',
  'ethoxy(methyl)amine|C3H9NO|14895678|3d|14|13|O -0.0121 -0.3226 0|N -1.1868 0.5384 0,0-1|C 1.1357 0.5153 0,0-1|C 2.3778 -0.35 0,2-1|C -2.3147 -0.381 0,1-1|H 1.1315 1.1515 -0.8929,2-1|H 1.1369 1.1521 0.8926,2-1|H 3.2826 0.2644 -0.0010,3-1|H 2.3942 -1.0014 0.8801,3-1|H 2.3933 -1.0027 -0.879,3-1|H -1.1283 0.9576 0.9289,1-1|H -3.2485 0.1832 0.0817,4-1|H -2.2649 -1.0791 0.8423,4-1|H -2.349 -0.9519 -0.9332,4-1',
  'ethoxy(methyl)phosphinous acid|C3H9O2P|13145048|3d|15|14|P -1.061 -0.1097 0.5973|O 0.3425 0.3987 -0.0374,0-1|O -1.3218 -1.3709 -0.3832,0-1|C 1.5064 -0.3118 0.3616,1-1|C 2.713 0.2947 -0.3225,3-1|C -2.1791 1.0989 -0.2158,0-1|H 1.6391 -0.2447 1.4488,3-1|H 1.4325 -1.3687 0.0771,3-1|H 3.6297 -0.2283 -0.0355,4-1|H 2.6045 0.2455 -1.411,4-1|H 2.8137 1.3532 -0.0603,4-1|H -2.0024 1.1449 -1.2947,5-1|H -2.0242 2.0991 0.1992,5-1|H -3.2243 0.8209 -0.0516,5-1|H -0.781 -2.1408 -0.1061,2-1',
  'ethoxy(methylene)amine|C3H7NO|13420688|3d|12|11|O -0.0361 -0.3391 0|N -1.1906 0.4557 0,0-1|C 1.0932 0.5213 0,0-1|C 2.3528 -0.3183 0,2-1|C -2.2194 -0.3196 0,1-2|H 1.0709 1.1576 -0.892,2-1|H 1.0709 1.1576 0.892,2-1|H 3.2446 0.3147 1.0E-4,3-1|H 2.3821 -0.9698 0.8796,3-1|H 2.3821 -0.9699 -0.8795,3-1|H -3.2318 0.1127 1.0E-4,4-1|H -2.1452 -1.4203 -1.0E-4,4-1',
  'ethoxy(oxido)ammonium|C2H7NO2|22987691|3d|12|11|O -0.0188 0.3325 -0.0197|O -2.2742 0.3351 0.0164|N -1.1932 -0.4769 -0.0122,0-1,1-1|C 1.1163 -0.5196 0.0116,0-1|C 2.37 0.3288 0.0039,3-1|H 1.0935 -1.1343 0.9184,3-1|H 1.11 -1.177 -0.865,3-1|H 2.4033 0.9596 -0.8905,4-1|H 2.386 1.0013 0.8681,4-1|H 3.2661 -0.2975 0.0276,4-1|H -1.1909 -1.0963 -0.8454,2-1|H -1.1682 -1.1191 0.803,2-1',
  'ethoxy-methoxy-methyl-amine|C4H11NO2|17980413|3d|18|17|O -0.7847 0.5018 0.2431|O 1.236 -0.6719 0.4959|N 0.553 0.3322 -0.3098,0-1,1-1|C -1.639 -0.4343 -0.4001,0-1|C -3.0402 -0.2841 0.1529,3-1|C 1.2401 1.5815 -0.0011,2-1|C 2.4348 -1.0252 -0.1809,1-1|H -1.6486 -0.2466 -1.4802,3-1|H -1.2845 -1.4558 -0.2189,3-1|H -3.0486 -0.4573 1.2341,4-1|H -3.4118 0.7332 -0.0092,4-1|H -3.7263 -0.9904 -0.3229,4-1|H 0.6798 2.4278 -0.4153,5-1|H 2.2316 1.6222 -0.4625,5-1|H 1.3449 1.7431 1.078,5-1|H 2.7482 -2.0073 0.1861,6-1|H 3.2349 -0.316 0.0499,6-1|H 2.2889 -1.1035 -1.264,6-1',
  'ethoxy-methoxy-methyl-phosphine|C4H11O2P|556519|3d|18|17|P 0.5947 0.3765 -0.6597|O -0.8538 0.4768 0.0638,0-1|O 1.1834 -0.8896 0.1668,0-1|C -1.8431 -0.4406 -0.382,1-1|C -3.1201 -0.2053 0.396,3-1|C 1.4432 1.7242 0.2574,0-1|C 2.5957 -1.0421 0.1578,2-1|H -2.0425 -0.2952 -1.4513,3-1|H -1.512 -1.474 -0.2193,3-1|H -3.9058 -0.8955 0.0765,4-1|H -2.948 -0.3386 1.4692,4-1|H -3.4737 0.8216 0.2558,4-1|H 0.9759 2.6851 0.0209,5-1|H 2.4971 1.7936 -0.0271,5-1|H 1.3815 1.5777 1.34,5-1|H 3.0708 -0.3626 0.8727,6-1|H 3.0249 -0.9106 -0.8426,6-1|H 2.8216 -2.0635 0.4809,6-1',
  'ethoxycarbamic acid|C3H7NO3|18516690|3d|14|13|O -0.8315 0.2595 1.0E-4|O 2.5354 -0.8092 0.0011|O 1.6885 1.2935 1.0E-4|N 0.3067 -0.5663 -9.0E-4,0-1|C -1.9868 -0.5678 -2.0E-4,0-1|C -3.2211 0.3087 6.0E-4,4-1|C 1.5089 0.0816 -7.0E-4,1-1,2-2,3-1|H -1.9881 -1.2032 -0.8936,4-1|H -1.9877 -1.2045 0.8923,4-1|H -3.2307 0.9603 0.8807,5-1|H -3.2312 0.9615 -0.8785,5-1|H -4.1313 -0.2975 4.0E-4,5-1|H 0.1833 -1.5726 -5.0E-4,3-1|H 3.408 -0.361 0.0022,1-1',
  'ethoxyethane|C4H10O|3283|3d|15|14|O 8.0E-4 -0.2762 0|C 1.1747 0.5222 0,0-1|C -1.1754 0.5226 0,0-1|C 2.3873 -0.384 0,1-1|C -2.3874 -0.3844 0,2-1|H 1.1905 1.159 -0.8916,1-1|H 1.1905 1.1588 0.8916,1-1|H -1.1909 1.159 0.8918,2-1|H -1.1908 1.159 -0.8918,2-1|H 3.3119 0.2 0,3-1|H 2.3814 -1.0362 0.8796,3-1|H 2.3815 -1.0362 -0.8796,3-1|H -3.3125 0.1989 1.0E-4,4-1|H -2.381 -1.0366 -0.8796,4-1|H -2.3811 -1.0366 0.8796,4-1',
  'ethoxymethanediol|C3H8O3|5231668|3d|14|13|O -0.3311 0.0121 -0.6853|O 1.5223 1.1742 0.2839|O 1.5045 -1.1849 0.2707|C -1.1554 -0.0081 0.4717,0-1|C 1.0668 0.0019 -0.3838,0-1,1-1,2-1|C -2.6072 0.0047 0.0429,3-1|H -0.9545 -0.9102 1.0595,3-1|H -0.957 0.8726 1.0912,3-1|H 1.5631 0.0197 -1.3597,4-1|H -3.2718 -0.0096 0.9113,5-1|H -2.8253 0.8964 -0.5541,5-1|H -2.8308 -0.8624 -0.5872,5-1|H 1.2333 1.1034 1.2088,1-1|H 2.1101 -1.6487 -0.3319,2-1',
  'ethoxymethanetriol|C3H8O4|17910730|3d|15|14|O -0.4771 -0.5593 -0.0461|O 1.7678 -1.1175 -0.0996|O 1.0803 0.8652 -1.1037|O 1.1188 0.6496 1.2275|C -1.4947 0.4299 0.0398,0-1|C 0.852 -0.0197 -0.0049,0-1,1-1,2-1,3-1|C -2.8471 -0.2482 -0.0129,4-1|H -1.4016 0.9834 0.9801,4-1|H -1.4093 1.1323 -0.7961,4-1|H -2.958 -0.8155 -0.943,6-1|H -2.9526 -0.9627 0.8101,6-1|H -3.6554 0.4856 0.0513,6-1|H 2.5226 -0.822 -0.6348,1-1|H 1.5615 0.368 -1.7852,2-1|H 1.8509 0.1686 1.6487,3-1',
  'ethoxymethanol|C3H8O2|3014623|3d|13|12|O 0.0433 -0.644 -0.2263|O -1.9221 0.6836 -0.1846|C 0.8874 0.3394 0.3569,0-1|C 2.2963 0.1517 -0.1642,2-1|C -1.3049 -0.5306 0.2182,0-1,1-1|H 0.5378 1.3432 0.0928,2-1|H 0.8782 0.2343 1.4475,2-1|H 2.9747 0.8934 0.2666,3-1|H 2.6672 -0.8495 0.079,3-1|H 2.3195 0.2432 -1.2551,3-1|H -1.3652 -0.6397 1.3071,4-1|H -1.8682 -1.3527 -0.2322,4-1|H -1.7744 1.3323 0.5243,1-1',
  'ethoxymethoxymethanol|C4H10O3|19047955|3d|17|16|O 0.7584 -0.3416 0.677|O -1.234 -0.7416 -0.5949|O -1.4066 1.474 0.2406|C 1.5928 -0.2076 -0.4659,0-1|C -0.3565 -1.1987 0.4342,0-1,1-1|C 2.7467 0.7125 -0.1287,3-1|C -2.1009 0.3029 -0.1624,1-1,2-1|H 1.9776 -1.1904 -0.7598,3-1|H 1.0247 0.2161 -1.301,3-1|H 0.0149 -2.1876 0.1429,4-1|H -0.9063 -1.3278 1.3733,4-1|H 2.3776 1.6968 0.1779,5-1|H 3.3252 0.3138 0.7112,5-1|H 3.4118 0.8369 -0.9878,5-1|H -2.7737 0.5573 -0.9873,6-1|H -2.7158 -0.0482 0.673,6-1|H -1.2291 1.9924 -0.5625,2-1',
  'ethoxymethoxymethylamine|C4H11NO2|23400789|3d|18|17|O 1.0351 -0.4269 -0.5424|O -1.1187 -0.5814 0.4956|N -2.8966 0.9585 0.1365|C 1.8384 0.0905 0.5098,0-1|C -0.0038 -1.2786 -0.0604,0-1,1-1|C 2.9118 0.9797 -0.0809,3-1|C -1.7662 0.2583 -0.4582,1-1,2-1|H 1.2163 0.6699 1.2009,3-1|H 2.3067 -0.7341 1.0586,3-1|H -0.3528 -1.8897 -0.9003,4-1|H 0.387 -1.9685 0.6962,4-1|H 3.5355 0.4171 -0.7833,5-1|H 2.4622 1.804 -0.6444,5-1|H 3.5505 1.3955 0.7034,5-1|H -2.1194 -0.35 -1.2981,6-1|H -1.0572 1.0026 -0.8348,6-1|H -3.579 0.2758 0.4631,2-1|H -3.3666 1.5115 -0.5791,2-1',
  'ethoxymethyl(methyl)amine|C4H11NO|21403030|3d|17|16|O 0.6214 -0.3286 -0.0037|N -1.7492 -0.5287 0.0033|C -0.6135 0.3908 -0.0018,0-1,1-1|C 1.7417 0.5465 0.0026,0-1|C 3.0114 -0.2779 2.0E-4,3-1|C -3.0118 0.1978 -6.0E-4,1-1|H -0.6504 1.0193 -0.8995,2-1|H -0.6468 1.0326 0.8868,2-1|H 1.716 1.1873 -0.8858,3-1|H 1.7135 1.1779 0.8977,3-1|H -1.6987 -1.1135 0.8368,1-1|H 3.047 -0.9337 0.8764,4-1|H 3.0497 -0.9244 -0.8828,4-1|H 3.8955 0.3656 0.0050,4-1|H -3.1094 0.8174 -0.8979,5-1|H -3.113 0.8323 0.886,5-1|H -3.8423 -0.5149 -0.0010,5-1',
  'ethoxymethylamine|C3H9NO|20095206|3d|14|13|O -0.0037 -0.2923 -0.0018|N 2.3754 -0.3557 0.0014|C -1.1677 0.5238 0.0012,0-1|C 1.1892 0.4893 -0.0011,0-1,1-1|C -2.3931 -0.365 3.0E-4,2-1|H -1.1726 1.1583 0.8944,2-1|H -1.1741 1.1625 -0.8891,2-1|H 1.2095 1.1277 -0.891,3-1|H 1.2076 1.1296 0.8874,3-1|H -2.3973 -1.0152 -0.8809,4-1|H -2.3956 -1.0194 0.8784,4-1|H -3.3092 0.2321 0.0026,4-1|H 2.3467 -0.9674 0.8161,1-1|H 2.3488 -0.9693 -0.8119,1-1',
  'ethoxymethylcarbamic acid|C4H9NO3|20474151|3d|17|16|O -1.2671 -0.1828 0.2222|O 2.991 -0.1916 0.7262|O 1.794 1.2767 -0.5194|N 0.9598 -0.8327 7.0E-4|C -2.5446 -0.0521 -0.3864,0-1|C -0.3112 -0.723 -0.6822,0-1,3-1|C -3.5145 0.5257 0.6222,4-1|C 1.8927 0.1798 0.0167,1-1,2-2,3-1|H -2.4748 0.6131 -1.2544,4-1|H -2.8985 -1.0344 -0.7188,4-1|H -0.6084 -1.7293 -0.9939,5-1|H -0.2025 -0.0708 -1.5552,5-1|H -3.5867 -0.1217 1.5024,6-1|H -3.1683 1.5033 0.9738,6-1|H -4.5107 0.6402 0.1856,6-1|H 1.1657 -1.6891 0.5056,3-1|H 3.6685 0.5176 0.7482,1-1',
  'ethoxymethylphosphine|C3H9OP|21095448|3d|14|13|P 2.7143 0.3659 -0.0070|O -0.0787 0.273 0.01|C -1.2654 -0.5093 -0.0072,1-1|C 1.0947 -0.5438 0.0058,0-1,1-1|C -2.4649 0.4141 -0.0017,2-1|H -1.2847 -1.1334 -0.9076,2-1|H -1.2943 -1.1575 0.8758,2-1|H 1.0831 -1.1841 0.8951,3-1|H 1.0767 -1.1873 -0.8811,3-1|H -2.4546 1.0544 0.8866,4-1|H -2.4447 1.0779 -0.8724,4-1|H -3.3978 -0.1565 -0.0146,4-1|H 3.5432 -0.7451 0.2781,0-1|H 2.6594 0.8408 1.3249,0-1',
  'ethoxymethylurea|C4H10N2O2|21871892|3d|18|17|O 1.2696 0.1854 0.225|O -1.7648 -1.2692 -0.5377|N -0.956 0.8416 0.0028|N -3.0289 0.1688 0.7307|C 0.3158 0.7297 -0.6791,0-1,2-1|C 2.5472 0.0522 -0.3827,0-1|C 3.5147 -0.5298 0.6258,5-1|C -1.8977 -0.1787 0.0152,1-2,2-1,3-1|H 0.6158 1.7361 -0.988,4-1|H 0.2068 0.0804 -1.5543,4-1|H 2.4763 -0.6115 -1.2517,5-1|H 2.9039 1.0341 -0.7132,5-1|H -1.153 1.6934 0.5187,2-1|H 3.5879 0.116 1.5071,6-1|H 3.1656 -1.507 0.9756,6-1|H 4.5108 -0.6463 0.1899,6-1|H -3.1188 1.0744 1.1788,3-1|H -3.8067 -0.4751 0.829,3-1',
  'ethoxyperoxyethane|C4H10O3|20264418|3d|17|16|O -1.0306 0.3645 0.6092|O 1.0306 0.3643 -0.6093|O -1.0E-4 1.1919 0,0-1,1-1|C -1.8648 -0.0437 -0.4639,0-1|C 1.8649 -0.0436 0.4639,1-1|C -2.9757 -0.9167 0.0798,3-1|C 2.9758 -0.9166 -0.0797,4-1|H -2.2885 0.8408 -0.9517,3-1|H -1.2825 -0.6102 -1.1982,3-1|H 2.2885 0.8411 0.9515,4-1|H 1.2826 -0.61 1.1983,4-1|H -2.5628 -1.7976 0.5825,5-1|H -3.5648 -0.372 0.825,5-1|H -3.641 -1.2478 -0.7226,5-1|H 2.5629 -1.7976 -0.5822,6-1|H 3.5648 -0.3721 -0.825,6-1|H 3.6411 -1.2475 0.7227,6-1',
  'ethoxyphosphine|C2H7OP|12056235|3d|11|10|P -1.9915 -0.0972 0|O -0.4675 0.4584 0,0-1|C 0.5558 -0.5256 0,1-1|C 1.9032 0.1644 0,2-1|H 0.4775 -1.1586 0.8931,2-1|H 0.4771 -1.1585 -0.8931,2-1|H 2.717 -0.5663 -2.0E-4,3-1|H 2.007 0.8084 -0.8796,3-1|H 2.0072 0.8081 0.8798,3-1|H -2.0585 -0.5019 1.3544,0-1|H -2.652 1.1354 0.2153,0-1',
  'ethoxyphosphinous acid|C2H7O2P|16689077|3d|12|11|P -1.3251 -0.6741 0.0014|O 0.0379 0.2055 0.0034,0-1|O -2.3814 0.5514 -0.0021,0-1|C 1.2539 -0.5272 -0.0027,1-1|C 2.4148 0.4444 0,3-1|H 1.319 -1.1663 0.887,3-1|H 1.3158 -1.1571 -0.8992,3-1|H 2.3716 1.0998 -0.8762,4-1|H 2.375 1.0908 0.8831,4-1|H 3.3703 -0.0877 -0.0046,4-1|H -1.3662 -0.983 -1.379,0-1|H -3.2899 0.2194 -0.1656,2-1',
  'ethoxyurea|C3H8N2O2|4280151|3d|15|14|O 0.8352 0.2535 -7.0E-4|O -1.6533 1.3033 7.0E-4|N -0.3028 -0.5736 3.0E-4,0-1|N -2.5816 -0.7951 1.0E-4|C 1.9909 -0.5732 7.0E-4,0-1|C 3.2247 0.304 -2.0E-4,4-1|C -1.5131 0.0811 -9.0E-4,1-2,2-1,3-1|H 1.9921 -1.208 0.8945,4-1|H 1.9926 -1.2103 -0.8914,4-1|H 4.1353 -0.3017 8.0E-4,5-1|H 3.2344 0.955 -0.8807,5-1|H 3.234 0.9574 0.8785,5-1|H -0.1787 -1.5798 -3.0E-4,2-1|H -3.5385 -0.4585 7.0E-4,3-1|H -2.4434 -1.8002 -9.0E-4,3-1',
  'ethyl(2-hydroperoxyethyl)amine|C4H11NO2|20701468|3d|18|17|O 2.3994 0.4968 -0.0074|O 3.5457 -0.3962 -0.0149,0-1|N -1.1845 -0.3349 0.0198|C 0.0077 0.4998 0.0191,2-1|C -2.3921 0.4796 -0.0137,2-1|C 1.2632 -0.3574 0.0103,0-1,3-1|C -3.6395 -0.3877 -0.0132,4-1|H 0.0259 1.1574 0.8975,3-1|H 0.0216 1.1544 -0.8615,3-1|H -2.4267 1.1476 0.8551,4-1|H -2.4019 1.1024 -0.916,4-1|H -1.1906 -0.9296 0.8479,2-1|H 1.2851 -0.9994 -0.8783,5-1|H 1.3042 -0.9903 0.9047,5-1|H -3.659 -1.0524 -0.8834,6-1|H -3.6928 -1.0044 0.8904,6-1|H -4.5363 0.2391 -0.0471,6-1|H 3.7363 -0.3217 0.9358,1-1',
  'ethyl(dihydroxy)amine|C2H7NO2|19596816|3d|12|11|O 1.6485 0.69 0.0554|O 0.5011 -1.3467 0.1652|N 0.4643 -0.0121 -0.4031,0-1,1-1|C -0.6412 0.6477 0.2802,2-1|C -1.9726 0.0211 -0.0977,3-1|H -0.5162 0.6164 1.3701,3-1|H -0.6656 1.7044 -0.0126,3-1|H -2.1268 0.0419 -1.182,4-1|H -2.0476 -1.0177 0.2401,4-1|H -2.7931 0.5788 0.366,4-1|H 2.0642 0.8784 -0.8029,0-1|H 0.5183 -1.8686 -0.6547,1-1',
  'ethyl(dimethoxy)amine|C4H11NO2|17980423|3d|18|17|O -1.3508 0.3446 0.4168|O 0.9322 0.9033 0.4233|N -0.0637 0.0362 -0.1931,0-1,1-1|C 0.2622 -1.3009 0.2909,2-1|C 1.5905 -1.7809 -0.2565,3-1|C -2.3569 -0.3068 -0.347,0-1|C 0.9865 2.1044 -0.3345,1-1|H 0.2841 -1.3325 1.3879,3-1|H -0.4861 -2.0302 -0.0367,3-1|H 1.5954 -1.77 -1.3519,4-1|H 2.4255 -1.1665 0.0956,4-1|H 1.7807 -2.8098 0.0668,4-1|H -3.2825 0.2664 -0.2353,5-1|H -2.5449 -1.3119 0.0415,5-1|H -2.1155 -0.3447 -1.4154,5-1|H 1.7573 2.7477 0.0992,6-1|H 0.03 2.6352 -0.2917,6-1|H 1.2575 1.8933 -1.3742,6-1',
  'ethyl(dimethoxy)phosphine|C4H11O2P|2784207|3d|18|17|P -0.0025 -0.1184 -0.6095|O 1.3238 -0.4256 0.2734,0-1|O -1.0437 -1.0708 0.1909,0-1|C -0.4742 1.4874 0.1497,0-1|C 0.6112 2.5384 6.0E-4,3-1|C 2.0084 -1.6343 -0.0239,1-1|C -2.423 -0.7767 0.0188,2-1|H -1.3917 1.8577 -0.3199,3-1|H -0.6817 1.3544 1.2176,3-1|H 1.5341 2.2482 0.5142,4-1|H 0.8529 2.7203 -1.0525,4-1|H 0.2765 3.4865 0.4345,4-1|H 2.3581 -1.6473 -1.0626,5-1|H 1.3791 -2.5089 0.1763,5-1|H 2.8856 -1.6951 0.6275,5-1|H -2.6843 -0.5929 -1.0301,6-1|H -2.7296 0.0674 0.6448,6-1|H -2.9925 -1.6507 0.3511,6-1',
  'ethyl(dimethyl)amine|C4H11N|11723|3d|16|15|N -0.4609 0 -0.3166|C 0.6905 -0.6831 0.2721,0-1|C 1.991 0 -0.1155,1-1|C -0.5221 1.3871 0.1427,0-1|C -1.6985 -0.704 0.0173,0-1|H 0.6157 -0.7395 1.3655,1-1|H 0.7283 -1.7131 -0.1036,1-1|H 2.0531 0.1677 -1.1962,2-1|H 2.1305 0.9557 0.3991,2-1|H 2.8374 -0.6365 0.1659,2-1|H 0.2967 1.9879 -0.2654,3-1|H -0.5125 1.466 1.236,3-1|H -1.4393 1.8676 -0.2187,3-1|H -2.5573 -0.2237 -0.4649,4-1|H -1.8806 -0.732 1.0978,4-1|H -1.6684 -1.7344 -0.3544,4-1',
  'ethyl(dimethyl)phosphine|C4H11P|535207|3d|16|15|P -0.5125 -1.0E-4 -0.619|C 0.9161 0.6398 0.3373,0-1|C 2.2269 2.0E-4 -0.0841,1-1|C -1.8684 0.9713 0.1447,0-1|C -0.7622 -1.6113 0.2212,0-1|H 0.9888 1.7212 0.1754,1-1|H 0.7625 0.489 1.4113,1-1|H 2.23 -1.0791 0.101,2-1|H 2.4299 0.1612 -1.1487,2-1|H 3.0561 0.436 0.4831,2-1|H -1.785 2.0259 -0.1341,3-1|H -1.8492 0.9053 1.2366,3-1|H -2.8398 0.6065 -0.2017,3-1|H -1.7014 -2.0668 -0.1069,4-1|H -0.8009 -1.5019 1.3091,4-1|H 0.0477 -2.3044 -0.0238,4-1',
  'ethyl(ethylaminooxy)amine|C4H12N2O|21251927|3d|19|18|O 0 -0.3242 -0.3865|N -1.1943 0.4759 -0.1793,0-1|N 1.1942 0.4759 -0.1793,0-1|C -2.2491 -0.4956 0.0666,1-1|C 2.2491 -0.4957 0.0666,2-1|C -3.5825 0.1819 0.306,3-1|C 3.5826 0.1819 0.3059,4-1|H -2.3403 -1.1819 -0.7838,3-1|H -1.999 -1.0955 0.9496,3-1|H 1.9989 -1.0955 0.9496,4-1|H 2.3403 -1.182 -0.7837,4-1|H -1.3212 0.8764 -1.1082,1-1|H 1.3212 0.8765 -1.1081,2-1|H -3.5373 0.8503 1.1724,5-1|H -3.8892 0.7714 -0.5646,5-1|H -4.3593 -0.5655 0.4973,5-1|H 3.8892 0.7712 -0.5648,6-1|H 3.5374 0.8505 1.1723,6-1|H 4.3592 -0.5655 0.4974,6-1',
  'ethyl(ethylazo)amine|C4H11N3|92367|3d|18|17|N 1.0757 0.5712 -0.253|N -1.0105 0.2231 -0.2233|N 0.0466 -0.0057 0.395,0-1,1-2|C 2.4032 0.4452 0.2713,0-1|C 3.0667 -0.8016 -0.2812,3-1|C -2.1653 -0.3809 0.4396,1-1|C -3.4165 -0.0513 -0.3484,5-1|H 2.9616 1.336 -0.0328,3-1|H 2.363 0.425 1.3653,3-1|H 2.5163 -1.7031 0.0085,4-1|H 3.1082 -0.7736 -1.3752,4-1|H 4.0894 -0.8888 0.0982,4-1|H -2.0453 -1.4692 0.4962,5-1|H -2.2646 0.0060 1.4607,5-1|H 0.8569 1.0687 -1.1105,0-1|H -4.2973 -0.4928 0.1274,6-1|H -3.5656 1.0319 -0.4105,6-1|H -3.3479 -0.4372 -1.3708,6-1',
  'ethyl(ethylidene)amine|C4H9N|136926|3d|14|13|N -0.0237 0.2884 0.0074|C 1.1814 -0.5357 0.0019,0-1|C 2.398 0.3669 -0.0044,1-1|C -1.1113 -0.3996 -0.0028,0-2|C -2.4444 0.2799 -0.0021,3-1|H 1.2135 -1.1755 0.8919,1-1|H 1.206 -1.1772 -0.8871,1-1|H 3.317 -0.227 -0.0080,2-1|H 2.4019 1.0121 -0.8893,2-1|H 2.41 1.0137 0.8793,2-1|H -1.1157 -1.5039 -0.0139,3-1|H -2.9955 -0.0225 -0.8963,4-1|H -3.0044 -0.0418 0.8795,4-1|H -2.3314 1.3667 0.0102,4-1',
  'ethyl(ethylphosphino)phosphine|C4H12P2|21095057|3d|18|17|P 0.8618 0.7482 -0.2506|P -0.8616 -0.7483 -0.2506,0-1|C 2.166 -0.4975 0.0843,0-1|C -2.1661 0.4976 0.0843,1-1|C 3.5497 0.122 0.1662,2-1|C -3.5498 -0.1219 0.1663,3-1|H 1.9562 -1.0237 1.0223,2-1|H 2.1736 -1.2456 -0.7166,2-1|H -1.9563 1.0237 1.0222,3-1|H -2.1736 1.2455 -0.7167,3-1|H 0.7333 1.2552 1.0643,0-1|H -0.7332 -1.2552 1.0643,1-1|H 3.8213 0.6241 -0.7689,4-1|H 3.6119 0.8583 0.9752,4-1|H 4.299 -0.6526 0.3602,4-1|H -3.8214 -0.624 -0.7689,5-1|H -3.612 -0.8582 0.9753,5-1|H -4.299 0.6527 0.3602,5-1',
  'ethyl(formyl)carbamic acid|C4H7NO3|21444662|3d|15|14|O -1.7766 1.287 0.3453|O -2.0229 -0.8905 -0.19|O 2.0795 1.3559 -0.057|N 0.1141 0.0674 -0.1753|C 0.8075 -1.1562 -0.5672,3-1|C 1.2127 -1.9574 0.6274,4-1|C -1.2786 0.0715 -0.0234,0-1,1-2,3-1|C 0.8643 1.2223 0.0404,2-2,3-1|H 0.1449 -1.7515 -1.2051,4-1|H 1.6925 -0.8954 -1.1583,4-1|H 1.8888 -1.3924 1.278,5-1|H 0.344 -2.2461 1.2288,5-1|H 1.7284 -2.8729 0.3207,5-1|H 0.2612 2.0937 0.3311,7-1|H -2.7521 1.2648 0.4461,0-1',
  'ethyl(hydroperoxy)amine|C2H7NO2|22449086|3d|12|11|O 1.1688 0.4796 0.1031|O 2.3715 -0.2922 -0.1394,0-1|N 0.0129 -0.3936 0.1648,0-1|C -1.1218 0.4878 -0.08,2-1|C -2.4314 -0.2816 -0.0486,3-1|H -1.1536 1.2864 0.6707,3-1|H -1.0172 0.9598 -1.0639,3-1|H -2.4463 -1.0678 -0.8108,4-1|H -2.592 -0.7488 0.9288,4-1|H -3.2714 0.393 -0.2428,4-1|H 0.0214 -0.6571 1.1497,2-1|H 2.3207 -0.2471 -1.109,1-1',
  'ethyl(hydroperoxy)phosphine|C2H7O2P|20612999|3d|12|11|P 0.112 -0.6293 0.1498|O 1.2954 0.4719 0.1488,0-1|O 2.558 -0.1574 -0.1821,1-1|C -1.3176 0.5228 -0.0394,0-1|C -2.6478 -0.2079 -0.0771,3-1|H -1.3203 1.2227 0.8033,3-1|H -1.1927 1.1115 -0.9545,3-1|H -2.6983 -0.9039 -0.9217,4-1|H -2.8179 -0.7796 0.8419,4-1|H -3.4687 0.5087 -0.1832,4-1|H 0.1939 -1.0423 -1.2012,0-1|H 2.4855 -0.0204 -1.1416,2-1',
  'ethyl(hydroxy)carbamic acid|C3H7NO3|17895447|3d|14|13|O 0.2448 -1.7886 0.0322|O -2.0335 -0.4457 -0.3546|O -1.0765 1.5385 0.1547|N 0.1728 -0.4002 0.201,0-1|C 1.4358 0.1878 0.5901,3-1|C 2.2284 0.5842 -0.6407,4-1|C -0.9718 0.3239 0.0172,1-1,2-2,3-1|H 1.2431 1.0819 1.193,4-1|H 1.9939 -0.528 1.2026,4-1|H 2.4434 -0.2863 -1.2693,5-1|H 1.6781 1.3081 -1.251,5-1|H 3.1809 1.0378 -0.3498,5-1|H 0.5046 -1.8402 -0.9033,0-1|H -2.8443 0.0911 -0.4844,1-1',
  'ethyl(iminomethylene)amine|C3H6N2|12973440|3d|11|10|N 0.0104 0.5263 -0.0052|N 2.2348 -0.2237 0.0047|C -0.9937 -0.5369 -0.0060,0-1|C -2.3743 0.0864 0.0067,2-1|C 1.1228 0.1479 -3.0E-4,0-2,1-2|H -0.8929 -1.1666 -0.8995,2-1|H -0.8828 -1.1794 0.8773,2-1|H -3.146 -0.6894 0.0060,3-1|H -2.5143 0.7095 0.8963,3-1|H -2.525 0.7218 -0.8723,3-1|H 2.2881 -1.2483 0.0084,1-1',
  'ethyl(isocyanato)amine|C3H6N2O|23352884|3d|12|11|O 2.6785 -0.5084 0.0971|N -0.4462 -0.1365 -0.1924|N 0.646 0.6577 -0.0851,1-1|C -1.7075 0.4603 0.173,1-1|C -2.83 -0.5451 0.0017,3-1|C 1.6591 0.0719 0.0056,0-2,2-2|H -1.6821 0.7973 1.2156,3-1|H -1.9084 1.3356 -0.455,3-1|H -2.8997 -0.8902 -1.0355,4-1|H -2.6844 -1.4197 0.645,4-1|H -3.7889 -0.089 0.2688,4-1|H -0.3165 -1.0353 0.2741,1-1',
  'ethyl(isocyanomethyl)amine|C4H8N2|20678807|3d|14|13|N -0.5216 -0.2248 0.0045|N 1.8381 0.0574 -3.0E-4|C -1.8101 0.4541 -0.0033,0-1|C -2.958 -0.5341 -6.0E-4,2-1|C 0.5768 0.7363 0.0017,0-1,1-1|C 2.8747 -0.4889 -0.0020,1-3|H -1.9027 1.1049 0.8743,2-1|H -1.896 1.0848 -0.896,2-1|H -0.4483 -0.8157 0.832,0-1|H 0.5329 1.3704 -0.8911,4-1|H 0.5353 1.3808 0.8873,4-1|H -2.921 -1.1864 -0.8796,3-1|H -2.9363 -1.1651 0.8944,3-1|H -3.9155 -0.0036 -0.015,3-1',
  'ethyl(ketomethyl)ammonium|C3H7NO|20784536|3d|12|11|O 2.4028 0.2318 -0.0062|N -0.1063 -0.5798 0.0074|C -1.0908 0.5273 0.0098,1-1|C -2.4894 -0.0495 -0.0107,2-1|C 1.2838 -0.1297 -2.0E-4,0-2,1-1|H -0.925 1.1224 0.914,2-1|H -0.9091 1.1412 -0.8787,2-1|H -0.2444 -1.1817 -0.8162,1-1|H -0.238 -1.18 0.8333,1-1|H -2.654 -0.6579 -0.9062,3-1|H -2.6712 -0.6788 0.8668,3-1|H -3.2307 0.7558 -0.0085,3-1',
  'ethyl(methanidyl)ammonium|C3H9N|23378722|3d|13|12|N 0.5551 0.4866 -0.0073|C -0.5234 -0.5292 -0.0063,0-1|C -1.8656 0.169 0.0065,1-1|C 1.8339 -0.1264 0.0070,0-1|H -0.4151 -1.1434 -0.9073,1-1|H -0.4059 -1.1529 0.8871,1-1|H 0.4552 1.1063 0.8092,0-1|H 0.4656 1.0938 -0.8342,0-1|H -1.9783 0.7949 0.8981,2-1|H -1.9889 0.8066 -0.8752,2-1|H -2.6752 -0.5675 0.0066,2-1|H 2.3324 -0.3587 -0.9263,3-1|H 2.3209 -0.3389 0.9511,3-1',
  'ethyl(methanidyl)oxonium|C3H8O|22980612|3d|12|11|O 0.5325 -0.4436 0|C -0.4947 0.5095 0,0-1|C -1.8524 -0.1658 0,1-1|C 1.8146 0.0999 0,0-1|H -0.4061 1.1426 0.8908,1-1|H -0.4075 1.1466 -0.8885,1-1|H -1.9838 -0.7908 -0.89,2-1|H -1.9735 -0.8077 0.8793,2-1|H -2.6508 0.5828 0.011,2-1|H 0.4234 -1.105 -0.7312,0-1|H 2.209 0.3288 0.9763,3-1|H 2.1883 0.3988 -0.9658,3-1',
  'ethyl(methoxy)amine|C3H9NO|14975831|3d|14|13|O 0.8844 -0.3518 -0.3244|N 0.0782 0.683 0.3084,0-1|C -1.2365 0.551 -0.3014,1-1|C -1.9497 -0.695 0.1955,2-1|C 2.2235 -0.1871 0.1219,0-1|H -1.8342 1.4286 -0.0313,2-1|H -1.165 0.5379 -1.3955,2-1|H -1.4216 -1.6087 -0.0962,3-1|H -2.0455 -0.6878 1.2866,3-1|H -2.958 -0.7438 -0.2283,3-1|H 0.5078 1.5296 -0.0669,1-1|H 2.28 -0.2537 1.2135,4-1|H 2.6329 0.7681 -0.2228,4-1|H 2.8271 -0.9935 -0.3041,4-1',
  'ethyl(methoxy)carbamic acid|C4H9NO3|20532492|3d|17|16|O -0.0916 -1.429 -0.5161|O 2.0241 0.2276 -0.5338|O 0.8701 1.8887 0.4748|N -0.1649 -0.1257 0.0125,0-1|C -1.4747 0.1984 0.5427,3-1|C -2.3626 0.8137 -0.5255,4-1|C 0.8943 0.7474 0.0243,1-1,2-2,3-1|C 0.3054 -2.321 0.521,0-1|H -1.9465 -0.6994 0.9533,4-1|H -1.3542 0.9209 1.3575,4-1|H -1.9185 1.7303 -0.9279,5-1|H -2.5093 0.1199 -1.3599,5-1|H -3.3437 1.0625 -0.1095,5-1|H 0.4131 -3.3184 0.0855,7-1|H -0.4506 -2.3731 1.3099,7-1|H 1.2709 -2.0265 0.9443,7-1|H 2.7666 0.8684 -0.5164,1-1',
  'ethyl(methoxy)diazene|C3H8N2O|19748529|3d|14|13|O 1.6747 0.5425 -0.0020|N -0.5028 0.3247 -0.0061|N 0.5671 -0.3132 -1.0E-4,0-1,1-2|C -1.6615 -0.5662 -0.0042,1-1|C -2.9265 0.2672 0.0073,3-1|C 2.849 -0.255 0.0051,0-1|H -1.6526 -1.2042 -0.8958,3-1|H -1.6434 -1.2141 0.8801,3-1|H -2.9655 0.9067 0.8954,4-1|H -2.9753 0.9164 -0.8732,4-1|H -3.8109 -0.3773 0.0086,4-1|H 3.7182 0.4079 0.0037,5-1|H 2.8864 -0.8854 -0.8889,5-1|H 2.8821 -0.8758 0.9058,5-1',
  'ethyl(methoxy)phosphine|C3H9OP|20662971|3d|14|13|P -0.0847 -0.6531 0.0063|O -1.2961 0.4255 0.0074,0-1|C 1.3238 0.5233 -0.0013,0-1|C 2.6674 -0.1835 -0.0039,2-1|C -2.6103 -0.1122 -0.0085,1-1|H 1.2516 1.1789 -0.8757,2-1|H 1.2614 1.1599 0.8882,2-1|H 2.7885 -0.8198 0.8799,3-1|H 2.7872 -0.8132 -0.8923,3-1|H 3.4795 0.5509 -0.0016,3-1|H -0.0744 -0.9727 -1.3724,0-1|H -3.3183 0.7223 -0.0050,4-1|H -2.8006 -0.7206 0.883,4-1|H -2.7868 -0.7011 -0.9158,4-1',
  'ethyl(methoxy)phosphinous acid|C3H9O2P|13349927|3d|15|14|P -0.0877 0.4018 -0.5709|O -0.8888 -0.6908 0.3209,0-1|O -0.6773 1.745 0.1133,0-1|C 1.5241 0.338 0.3067,0-1|C 2.3659 -0.8526 -0.1164,3-1|C -2.2362 -0.9414 -0.0536,1-1|H 2.0803 1.2559 0.0859,3-1|H 1.3667 0.3119 1.3907,3-1|H 1.8655 -1.8001 0.1118,4-1|H 2.5786 -0.8333 -1.191,4-1|H 3.3236 -0.844 0.4144,4-1|H -2.8607 -0.0516 0.0825,5-1|H -2.6271 -1.7281 0.599,5-1|H -2.3025 -1.2985 -1.0877,5-1|H -1.5794 1.9349 -0.2216,2-1',
  'ethyl(methoxymethyl)amine|C4H11NO|20760818|3d|17|16|O 1.7686 -0.505 -0.0039|N -0.6065 -0.3666 0.0018|C -1.7531 0.5318 -0.0018,1-1|C 0.6482 0.3823 -0.0017,0-1,1-1|C -3.059 -0.2447 0.0018,2-1|C 3.0018 0.2021 0.0038,0-1|H -1.7291 1.1859 0.8777,2-1|H -1.7294 1.1689 -0.8936,2-1|H -0.6382 -0.9626 0.8282,1-1|H 0.7026 1.0109 -0.8984,3-1|H 0.7071 1.0209 0.8879,3-1|H -3.1367 -0.8913 -0.8787,4-1|H -3.1446 -0.8713 0.8959,4-1|H -3.9093 0.4448 -0.0095,4-1|H 3.8166 -0.5268 -3.0E-4,5-1|H 3.0861 0.8155 0.9061,5-1|H 3.0894 0.8295 -0.8884,5-1',
  'ethyl(methyl)amine|C3H9N|12219|3d|13|12|N -0.5441 -0.4949 0.0027|C 0.5145 0.5057 0.0026,0-1|C 1.8866 -0.1468 -0.0026,1-1|C -1.857 0.136 -0.0027,0-1|H 0.4295 1.1438 -0.8849,1-1|H 0.4322 1.1491 0.8866,1-1|H -0.456 -1.087 0.8281,0-1|H 2.0326 -0.769 0.8868,2-1|H 2.021 -0.7773 -0.8879,2-1|H 2.6695 0.6184 -0.0111,2-1|H -2.009 0.7555 0.8872,3-1|H -2.632 -0.6367 -0.0108,3-1|H -1.9977 0.7518 -0.8969,3-1',
  'ethyl(methyl)boron|C3H8B|18731910|2d|12|11|C 2.866 -0.25|C 2.0 0.25,0-1|C 4.5981 -0.25|B 3.732 0.25,0-1,2-1|H 2.4675 -0.7249,0-1|H 3.2646 -0.7249,0-1|H 2.31 0.7869,1-1|H 1.4631 0.56,1-1|H 1.69 -0.2869,1-1|H 4.2881 -0.7869,2-1|H 5.135 -0.56,2-1|H 4.9081 0.2869,2-1',
  'ethyl(methyl)carbamic acid|C4H9NO2|14597067|3d|16|15|O 0.9184 -1.5812 -0.1906|O 2.0954 0.2662 0.3372|N -0.1703 0.4536 -0.1912|C -1.4215 -0.1884 -0.5807,2-1|C -2.2289 -0.6102 0.6295,3-1|C -0.2176 1.8975 -0.0144,2-1|C 1.0245 -0.2375 0.0102,0-1,1-2,2-1|H -1.9971 0.5023 -1.2069,3-1|H -1.2018 -1.0701 -1.1921,3-1|H -1.6666 -1.3103 1.256,4-1|H -2.4941 0.2518 1.2501,4-1|H -3.1557 -1.1011 0.3168,4-1|H -0.964 2.1412 0.7466,5-1|H -0.4971 2.3607 -0.9651,5-1|H 0.7509 2.2947 0.3002,5-1|H 1.7724 -2.0402 -0.0417,0-1',
  'ethyl(methyl)cyanamide|C4H8N2|15643287|3d|14|13|N 0.0157 -0.3885 -0.0263|N -2.1952 0.7985 -0.0152|C 1.2288 0.1904 0.6125,0-1|C 2.0049 1.0175 -0.3945,2-1|C 0.1188 -1.8677 -0.1562,0-1|C -1.173 0.2498 -0.0204,0-1,1-3|H 0.9309 0.8199 1.4596,2-1|H 1.8753 -0.5965 1.0174,2-1|H 2.3207 0.404 -1.2447,3-1|H 1.3959 1.8401 -0.7838,3-1|H 2.8985 1.4451 0.0705,3-1|H -0.6863 -2.2484 -0.7929,4-1|H 0.0405 -2.3377 0.829,4-1|H 1.0719 -2.1455 -0.6172,4-1',
  'ethyl(methyl)diazene|C3H8N2|526060|3d|13|12|N -0.0768 0.2617 0.0062|N -1.0955 -0.4585 -0.0038,0-2|C 1.1481 -0.5363 0.0027,0-1|C 2.3443 0.3933 -0.0040,2-1|C -2.3202 0.3398 -0.0011,1-1|H 1.1879 -1.1764 0.8919,2-1|H 1.1815 -1.1801 -0.8841,2-1|H 3.2762 -0.1802 -0.0063,3-1|H 2.3343 1.0373 -0.8895,3-1|H 2.3411 1.041 0.879,3-1|H -2.3745 0.9793 -0.8884,4-1|H -2.3808 0.9636 0.8969,4-1|H -3.1866 -0.3279 -0.0101,4-1',
  'ethyl(methyl)phosphine|C3H9P|20221924|3d|13|12|P -0.6336 0.7612 0|C 0.678 -0.5213 0,0-1|C 2.0728 0.0783 0,1-1|C -2.1171 -0.3181 0,0-1|H 0.5648 -1.1489 0.8908,1-1|H 0.5601 -1.172 -0.8731,1-1|H -0.606 1.0815 -1.378,0-1|H 2.2443 0.6941 -0.8897,2-1|H 2.2406 0.7057 0.8825,2-1|H 2.825 -0.7174 0.0068,2-1|H -2.2167 -0.838 0.9572,3-1|H -2.0622 -1.066 -0.7962,3-1|H -3.0187 0.2805 -0.1583,3-1',
  'ethyl(methyl)phosphinic acid|C3H9O2P|103893|3d|15|14|P 0.4602 -0.1194 -0.0319|O 0.5342 -0.0771 1.5827,0-1|O 0.497 -1.5041 -0.6077,0-2|C -1.0312 0.7786 -0.3951,0-1|C 1.8168 0.915 -0.5335,0-1|C -2.277 0.0070 -0.0145,3-1|H -1.0193 1.7412 0.127,3-1|H -1.0606 0.9965 -1.4681,3-1|H 1.8308 1.0275 -1.6212,4-1|H 1.7342 1.9107 -0.0887,4-1|H 2.7693 0.478 -0.2211,4-1|H -3.1756 0.5843 -0.2515,5-1|H -2.3252 -0.9436 -0.5545,5-1|H -2.2824 -0.2176 1.0564,5-1|H 1.3257 -0.4422 2.0329,1-1',
  'ethyl(methyl)phosphinous acid|C3H9OP|15510143|3d|14|13|P 0.5207 0.0905 -0.6044|O 0.6946 1.4535 0.2498,0-1|C -0.8913 -0.6403 0.3127,0-1|C -2.22 -0.0209 -0.0827,2-1|C 1.896 -0.8828 0.1246,0-1|H -0.9303 -1.7148 0.1016,2-1|H -0.7432 -0.5311 1.3927,2-1|H -2.2455 1.0518 0.1385,3-1|H -2.4217 -0.15 -1.1519,3-1|H -3.0363 -0.4959 0.4714,3-1|H 1.8642 -0.8684 1.2181,4-1|H 2.8597 -0.4741 -0.1932,4-1|H 1.8442 -1.9242 -0.2062,4-1|H 1.4854 1.9496 -0.0516,1-1',
  'ethyl(methyl)silicon|C3H8Si|15889388|2d|12|11|Si 2.866 -0.25|C 3.732 0.25,0-1|C 4.5981 -0.25,1-1|C 2.0 0.25,0-1|H 4.1306 0.7249,1-1|H 3.3335 0.7249,1-1|H 4.2881 -0.7869,2-1|H 5.135 -0.56,2-1|H 4.9081 0.2869,2-1|H 2.31 0.7869,3-1|H 1.4631 0.56,3-1|H 1.69 -0.2869,3-1',
  'ethyl(methylaminomethyl)amine|C4H12N2|21026729|3d|18|17|N 0.6098 0.3568 -0.0024|N -1.768 0.5207 -0.0013|C -0.6373 -0.4063 -0.0048,0-1,1-1|C 1.7669 -0.5282 6.0E-4,0-1|C 3.0639 0.2542 0.0031,3-1|C -3.0354 -0.1972 0.0047,1-1|H -0.6827 -1.0406 -0.8981,2-1|H -0.6813 -1.0467 0.8842,2-1|H 1.7459 -1.1698 0.8893,3-1|H 1.75 -1.18 -0.8811,3-1|H 0.6368 0.9565 -0.8263,0-1|H -1.7104 1.1103 0.8285,1-1|H 3.1483 0.8855 -0.8879,4-1|H 3.136 0.8982 0.8862,4-1|H 3.9193 -0.4288 0.0138,4-1|H -3.1404 -0.8225 -0.8877,5-1|H -3.8609 0.5212 0.0022,5-1|H -3.1377 -0.8246 0.8962,5-1',
  'ethyl(methylazo)amine|C3H9N3|147248|3d|15|14|N 0.5209 -0.579 0.2511|N -0.5451 0.0323 -0.2981,0-1|N -1.5583 -0.2137 0.3839,1-2|C 1.8094 -0.4418 -0.3605,0-1|C 2.5236 0.7759 0.1938,3-1|C -2.7505 0.4263 -0.1702,2-1|H 2.3783 -1.3488 -0.1334,3-1|H 1.6922 -0.376 -1.4472,3-1|H 1.9639 1.6929 -0.0191,4-1|H 2.6418 0.7023 1.2801,4-1|H 3.5179 0.8706 -0.2533,4-1|H 0.358 -1.1098 1.101,0-1|H -2.6383 1.5154 -0.191,5-1|H -3.614 0.1856 0.4568,5-1|H -2.9551 0.0655 -1.1837,5-1',
  'ethyl(methylene)amine|C3H7N|535674|3d|11|10|N -0.5841 0.4289 0.0050|C 0.5102 -0.5412 0.0034,0-1|C 1.8302 0.2019 -0.0038,1-1|C -1.7563 -0.0895 -0.0046,0-2|H 0.4582 -1.1771 0.895,1-1|H 0.4522 -1.1829 -0.8838,1-1|H 2.6675 -0.5026 -0.0047,2-1|H 1.9157 0.839 -0.8903,2-1|H 1.9222 0.8444 0.8781,2-1|H -2.6458 0.5592 -0.0043,3-1|H -1.9363 -1.1779 -0.0131,3-1',
  'ethyl(methyliminomethylene)amine|C4H8N2|12462583|3d|14|13|N 0.551 -0.7043 -0.0034|N -1.784 -0.4472 0.0029|C 1.31 0.5484 -0.0081,0-1|C 2.7909 0.2297 0.0074,2-1|C -2.2524 0.9404 0.0015,1-1|C -0.6155 -0.5669 -3.0E-4,0-2,1-2|H 1.0794 1.139 -0.9042,2-1|H 1.065 1.1559 0.873,2-1|H 3.3821 1.1505 0.0039,3-1|H 3.0578 -0.3468 0.8994,3-1|H 3.0728 -0.3631 -0.8692,3-1|H -1.9175 1.4772 -0.8939,4-1|H -1.9137 1.4802 0.8937,4-1|H -3.3471 0.9477 0.0038,4-1',
  'ethyl(methylol)carbamic acid|C4H9NO3|20253522|3d|17|16|O -1.2064 2.067 0.5109|O -1.7955 -0.9548 -0.5115|O -0.0991 -2.0881 0.4496|N 0.13 0.1961 0.019|C 1.4784 0.3239 0.5534,3-1|C -0.4867 1.4053 -0.5179,0-1,3-1|C 2.5214 0.0775 -0.5233,4-1|C -0.542 -1.0269 0.0197,1-1,2-2,3-1|H 1.5987 1.3174 0.9988,4-1|H 1.6118 -0.4155 1.351,4-1|H -1.1794 1.1617 -1.3285,5-1|H 0.2871 2.0736 -0.9089,5-1|H 2.4143 -0.9236 -0.9542,6-1|H 2.4278 0.8025 -1.3382,6-1|H 3.5285 0.1632 -0.1038,6-1|H -1.5921 2.8688 0.1189,0-1|H -2.2476 -1.8252 -0.4969,1-1',
  'ethyl(methylperoxymethyl)amine|C4H11NO2|21131100|3d|18|17|O 1.2146 0.4024 -0.1721|O 2.3608 -0.4966 -0.1008,0-1|N -1.1617 0.357 -0.0615|C -2.3353 -0.4914 0.0931,2-1|C 0.0663 -0.4312 -0.0088,0-1,2-1|C -3.6147 0.3261 0.0387,3-1|C 3.47 0.3338 0.2113,1-1|H -2.3665 -1.2404 -0.7068,3-1|H -2.298 -1.0251 1.0502,3-1|H -1.1425 1.0575 0.6788,2-1|H 0.0706 -1.1756 -0.8133,4-1|H 0.1485 -0.9454 0.9561,4-1|H -3.6458 1.0673 0.8443,5-1|H -3.706 0.854 -0.9165,5-1|H -4.4863 -0.3273 0.1479,5-1|H 4.3646 -0.2905 0.2778,6-1|H 3.3095 0.8285 1.1736,6-1|H 3.6144 1.0791 -0.5762,6-1',
  'ethyl(methylphosphino)phosphine|C3H10P2|21095172|3d|15|14|P -0.1248 -0.7209 -0.243|P 1.5569 0.8189 -0.1406,0-1|C -1.4728 0.4806 0.0817,0-1|C -2.8413 -0.1765 0.098,2-1|C 2.882 -0.4021 0.2038,1-1|H -1.3091 0.9842 1.0409,2-1|H -1.4732 1.2512 -0.6975,2-1|H -0.0279 -1.2627 1.0606,0-1|H -3.0675 -0.658 -0.8599,3-1|H -2.9111 -0.9375 0.8831,3-1|H -3.6172 0.5725 0.2876,3-1|H 1.3649 1.2758 1.1847,1-1|H 3.062 -1.0451 -0.6629,4-1|H 2.6445 -1.0333 1.0655,4-1|H 3.8154 0.1233 0.4279,4-1',
  'ethyl(nitroso)cyanamide|C3H5N3O|93203|3d|12|11|O -1.6441 -1.5365 -0.2984|N 0.0162 -0.0351 0.0378|N -0.5161 -1.421 0.1942,0-2,1-1|N 2.5431 -0.074 -0.1114|C -0.7345 1.0424 0.6344,1-1|C -1.0488 2.0991 -0.4071,4-1|C 1.3841 -0.0749 -0.0495,1-1,3-3|H -1.6746 0.6873 1.0725,4-1|H -0.1623 1.4934 1.4542,4-1|H -0.1326 2.5206 -0.8341,5-1|H -1.6379 1.678 -1.2288,5-1|H -1.6223 2.9169 0.0403,5-1',
  'ethyl(oxido)ammonium|C2H7NO|19390107|3d|11|10|O -1.3893 0.5749 -0.1537|N -0.724 -0.507 0.3092,0-1|C 0.6286 -0.6222 -0.2816,1-1|C 1.4846 0.5542 0.1262,2-1|H 1.0286 -1.5643 0.1037,2-1|H 0.4897 -0.6884 -1.3644,2-1|H -0.6219 -0.5046 1.3427,1-1|H -1.2275 -1.3895 0.0965,1-1|H 1.0867 1.4953 -0.2667,3-1|H 1.5364 0.6449 1.2161,3-1|H 2.5027 0.4332 -0.2563,3-1',
  'ethyl(phosphino)phosphine|C2H8P2|22091110|3d|12|11|P 0.4841 -0.9205 0|P 2.3575 0.3772 0,0-1|C -0.6963 0.4984 0,0-1|C -2.1453 0.045 0,2-1|H -0.5203 1.1333 0.8753,2-1|H -0.5277 1.1111 -0.8929,2-1|H -2.3759 -0.5623 -0.8822,3-1|H -2.3782 -0.5504 0.8898,3-1|H -2.8124 0.9132 -0.0067,3-1|H 0.4122 -1.2304 1.3788,0-1|H 2.1413 1.0449 1.2287,1-1|H 3.2614 -0.5746 0.5284,1-1',
  'ethyl(vinyl)amine|C4H9N|11240422|3d|14|13|N -0.0025 -0.2183 0.0157|C -1.2256 0.546 -0.0044,0-1|C -2.423 -0.3848 -0.0053,1-1|C 1.235 0.3403 0.0034,0-1|C 2.4161 -0.2831 -0.0093,3-2|H -1.274 1.1996 0.8739,1-1|H -1.2581 1.1797 -0.898,1-1|H -2.4115 -1.04 -0.883,2-1|H -2.4279 -1.0206 0.8865,2-1|H -3.354 0.1903 -0.0203,2-1|H -0.052 -1.2323 0.0191,0-1|H 1.2128 1.4258 4.0E-4,3-1|H 3.3394 0.2855 -0.0204,4-1|H 2.4822 -1.3657 -0.0089,4-1',
  'ethyl(vinyl)phosphinic acid|C4H9O2P|46214419|3d|16|15|P 0.0462 -0.3822 0.0842|O -0.4932 -1.5322 -0.9282,0-1|O -0.1813 -0.7593 1.5237,0-2|C -1.0083 0.995 -0.3853,0-1|C -2.4414 0.8045 0.0646,3-1|C 1.6018 0.0838 -0.541,0-1|C 2.4762 0.7904 0.1819,5-2|H -0.6153 1.9117 0.0681,3-1|H -0.9771 1.1294 -1.472,3-1|H -2.8668 -0.1067 -0.3666,4-1|H -2.5001 0.7172 1.1538,4-1|H -3.0578 1.6537 -0.2452,4-1|H 1.8879 -0.1991 -1.5499,5-1|H -0.0562 -2.4104 -0.9219,1-1|H 3.4388 1.0681 -0.2327,6-1|H 2.2443 1.1019 1.1941,6-1',
  'ethyl(vinyl)phosphinous acid|C4H9OP|18695027|3d|15|14|P 0.0102 0.1898 -0.5645|O 0.0148 1.5824 0.2578,0-1|C 1.3609 -0.6838 0.3182,0-1|C 2.7367 -0.2338 -0.1402,2-1|C -1.4403 -0.6014 0.2396,0-1|C -2.6823 -0.2531 -0.1109,4-2|H 1.2713 -0.5361 1.4003,2-1|H 1.2694 -1.7601 0.1324,2-1|H 2.8788 -0.4035 -1.2132,3-1|H 2.8992 0.8312 0.0579,3-1|H 3.5123 -0.794 0.3924,3-1|H -1.31 -1.3878 0.9766,4-1|H 0.7756 2.1398 -0.0118,1-1|H -3.5343 -0.7388 0.3537,5-1|H -2.8879 0.5101 -0.8541,5-1',
  'ethyl(vinylidene)amine|C4H7N|13758366|3d|12|11|N -0.0185 0.5322 -0.0050|C -1.0142 -0.5388 -0.0061,0-1|C -2.3996 0.0737 0.0069,1-1|C 1.0977 0.1643 -3.0E-4,0-2|C 2.3346 -0.2314 0.0046,3-2|H -0.9088 -1.1674 -0.8998,1-1|H -0.8985 -1.1806 0.877,1-1|H -3.1653 -0.7081 0.0059,2-1|H -2.5443 0.6954 0.8967,2-1|H -2.5553 0.7083 -0.8719,2-1|H 2.5752 -1.2875 0.0339,4-1|H 3.1441 0.4885 -0.0213,4-1',
  'ethyl(vinyloxy)amine|C4H9NO|20311802|3d|15|14|O 0.6099 0.4312 -0.1192|N -0.5721 -0.4174 -0.1189,0-1|C -1.6904 0.4999 0.0497,1-1|C -3.0139 -0.2366 0.071,2-1|C 1.7034 -0.3579 0.0359,0-1|C 2.9631 0.0809 0.0815,4-2|H -1.579 1.0457 0.9939,2-1|H -1.701 1.2391 -0.7601,2-1|H -3.1827 -0.775 -0.8677,3-1|H -3.0508 -0.961 0.8918,3-1|H -3.8391 0.4696 0.2076,3-1|H -0.5785 -0.7547 -1.0827,1-1|H 1.5025 -1.4181 0.1284,4-1|H 3.786 -0.6135 0.2091,5-1|H 3.1905 1.1373 -0.0077,5-1',
  'ethyl-(ethylideneamino)amine|C4H10N2|89342|3d|16|15|N 0.5569 0.3091 0.1019|N -0.6243 -0.339 0.1835,0-1|C 1.7212 -0.5306 -0.1236,0-1|C 3.0064 0.2723 -0.0155,2-1|C -1.634 0.4189 -0.0906,1-2|C -3.0262 -0.1307 -0.0558,4-1|H 1.7483 -1.3376 0.618,2-1|H 1.662 -0.9944 -1.1148,2-1|H 3.0378 1.072 -0.7631,3-1|H 3.1068 0.726 0.9763,3-1|H 3.8726 -0.3767 -0.1792,3-1|H 0.5352 1.0776 -0.5679,0-1|H -1.5363 1.4883 -0.3561,4-1|H -3.4815 -0.0017 -1.041,5-1|H -3.0239 -1.1899 0.2125,5-1|H -3.6103 0.433 0.6761,5-1',
  'ethyl-(methyleneamino)amine|C3H8N2|20742846|3d|13|12|N -0.0491 0.2506 0.1471|N -1.2228 -0.4234 0.0993,0-1|C 1.1408 -0.5254 -0.103,0-1|C 2.3693 0.3596 -0.0163,2-1|C -2.2382 0.3387 -0.1272,1-2|H 1.2266 -1.3342 0.6315,2-1|H 1.0957 -0.9828 -1.098,2-1|H 2.3386 1.1598 -0.7637,3-1|H 2.4594 0.8188 0.9741,3-1|H 3.2734 -0.2313 -0.1955,3-1|H -0.0666 1.0854 -0.4385,0-1|H -3.2437 -0.1067 -0.1894,4-1|H -2.1765 1.4332 -0.2636,4-1',
  'ethyl-[(E)-2-nitrovinyl]amine|C4H8N2O2|20474216|3d|16|15|O 2.0892 -1.2618 -0.0039|O 3.1634 0.6609 0.0088|N -1.4941 0.3441 -0.0121|N 2.1266 -0.0213 0.0013,0-1,1-2|C -2.6326 -0.5423 0.0133,2-1|C -3.9362 0.2379 0.0017,4-1|C -0.2058 -0.0873 -0.0083,2-1|C 0.8895 0.6699 -8.0E-4,3-1,6-2|H -2.6061 -1.2079 -0.8574,4-1|H -2.5976 -1.168 0.9127,4-1|H -1.6481 1.3475 -0.0103,2-1|H -4.0049 0.8986 0.8723,5-1|H -4.0126 0.8594 -0.8967,5-1|H -4.791 -0.445 0.0205,5-1|H -0.1812 -1.1724 -0.0096,6-1|H 0.9637 1.7466 0.0024,7-1',
  'ethyl-[ethyl(oxido)amino]-keto-ammonium|C4H10N2O2|521809|3d|18|17|O 0.376 -1.6954 -0.4037|O -0.3375 1.848 -0.3087|N 0.569 -0.4367 -0.3698,0-2|N -0.5574 0.4348 -0.3479,1-1,2-1|C 1.9349 0.0891 -0.3524,2-1|C -1.9212 -0.1049 -0.3657,3-1|C 2.3377 0.2225 1.0977,4-1|C -2.4015 -0.3574 1.0505,5-1|H 2.5764 -0.6364 -0.8643,4-1|H 2.0007 1.0314 -0.9001,4-1|H -2.5727 0.6191 -0.8679,5-1|H -1.9367 -1.0226 -0.961,5-1|H 1.6948 0.9243 1.6383,6-1|H 2.2831 -0.7413 1.6158,6-1|H 3.3677 0.5852 1.1712,6-1|H -1.7541 -1.0746 1.5654,7-1|H -2.4077 0.5667 1.6379,7-1|H -3.4185 -0.7612 1.0403,7-1',
  'ethyl-ethylimino-oxido-ammonium|C4H10N2O|519246|3d|17|16|O 0.566 -1.5781 -0.2089|N 0.507 -0.3658 0.1853,0-1|N -0.5252 0.3768 0.2509,1-2|C 1.7491 0.2865 0.6216,1-1|C -1.7493 -0.2974 -0.1898,2-1|C 2.3687 0.9191 -0.6026,3-1|C -2.9165 0.6589 -0.0563,4-1|H 1.5195 1.0296 1.3921,3-1|H 2.4047 -0.4763 1.0536,3-1|H -1.6618 -0.6092 -1.2375,4-1|H -1.9454 -1.1845 0.4244,4-1|H 2.5826 0.171 -1.3736,5-1|H 1.7056 1.6711 -1.0438,5-1|H 3.3098 1.4116 -0.3391,5-1|H -3.8452 0.1795 -0.38,6-1|H -3.0401 0.9825 0.9825,6-1|H -2.7602 1.5541 -0.6673,6-1',
  'ethyl-methoxy-methyl-amine|C4H11NO|17851028|3d|17|16|O -0.6927 0.6357 0.4758|N -0.0425 -0.4009 -0.3186,0-1|C 1.3239 -0.4551 0.1929,1-1|C 2.0623 0.8236 -0.1533,2-1|C -0.7693 -1.625 0.0057,1-1|C -1.8816 1.0218 -0.2025,0-1|H 1.3461 -0.6124 1.2787,2-1|H 1.8567 -1.294 -0.2709,2-1|H 2.0552 1.0073 -1.2332,3-1|H 1.6307 1.6971 0.3463,3-1|H 3.1079 0.748 0.1633,3-1|H -1.7623 -1.6347 -0.4547,4-1|H -0.883 -1.7721 1.0862,4-1|H -0.2441 -2.497 -0.4011,4-1|H -2.1616 2.0172 0.1553,5-1|H -2.7035 0.3408 0.0369,5-1|H -1.7347 1.0838 -1.2866,5-1',
  'ethyl-methoxy-methyl-phosphine|C4H11OP|20529873|3d|17|16|P 0.0831 0.3509 0.5859|O 0.8552 -0.7398 -0.3331,0-1|C -1.5341 0.374 -0.2853,0-1|C -2.4114 -0.8059 0.093,2-1|C 0.8227 1.879 -0.1138,0-1|C 2.1846 -1.0583 0.0533,1-1|H -2.0609 1.2989 -0.0254,2-1|H -1.3821 0.3851 -1.3703,2-1|H -1.9418 -1.7584 -0.1757,3-1|H -2.6196 -0.8236 1.1686,3-1|H -3.3702 -0.7458 -0.4324,3-1|H 1.8584 1.9963 0.2176,4-1|H 0.2646 2.7578 0.2227,4-1|H 0.8123 1.8671 -1.2079,4-1|H 2.544 -1.856 -0.6041,5-1|H 2.2239 -1.43 1.0837,5-1|H 2.8541 -0.2001 -0.0672,5-1',
  'ethyl-methyl-(methyleneamino)amine|C4H10N2|22121730|3d|16|15|N -0.1263 -0.4043 0.1993|N -0.755 0.5999 -0.4662,0-1|C 1.3105 -0.4807 -0.0792,0-1|C 1.9761 0.874 0.0941,2-1|C -0.7162 -1.7371 0.0171,0-1|C -1.689 1.1482 0.2349,1-2|H 1.7852 -1.1891 0.6103,2-1|H 1.4931 -0.836 -1.1012,2-1|H 1.6333 1.6005 -0.65,3-1|H 1.79 1.2848 1.0923,3-1|H 3.0601 0.773 -0.0257,3-1|H -1.774 -1.7298 0.3025,4-1|H -0.2215 -2.4762 0.6568,4-1|H -0.649 -2.0691 -1.025,4-1|H -2.2753 1.9754 -0.1951,5-1|H -1.9475 0.8404 1.2638,5-1',
  'ethyl-methyl-methylazo-amine|C4H11N3|22890431|3d|18|17|N 0.6421 -0.5516 0.2159|N -0.6732 -0.6336 -0.1566,0-1|N -1.3804 0.3039 0.2611,1-2|C 1.2599 0.6958 0.6317,0-1|C 1.4273 1.6478 -0.5345,3-1|C 1.4956 -1.625 -0.2516,0-1|C -2.7713 0.1628 -0.1659,2-1|H 0.6497 1.1543 1.4176,3-1|H 2.2328 0.4712 1.083,3-1|H 2.0524 1.2069 -1.318,4-1|H 0.4662 1.9118 -0.9868,4-1|H 1.9071 2.5732 -0.2007,4-1|H 2.2942 -1.7967 0.4755,5-1|H 1.9232 -1.3496 -1.2193,5-1|H 0.9121 -2.5447 -0.3562,5-1|H -3.2094 -0.7632 0.2212,6-1|H -2.8495 0.1695 -1.2582,6-1|H -3.355 1.0028 0.2217,6-1',
  'ethyl-methyl-methylene-phosphorane|C4H11P|22972247|3d|16|15|P 0.5072 0.0077 0.6245|C -0.8678 0.6122 -0.3393,0-1|C 0.7479 -1.5458 -0.2204,0-1|C -2.1845 -0.0048 0.0829,1-1|C 1.7972 0.9308 -0.1476,0-2|H 0.4652 0.059 2.0337,0-1|H -0.9348 1.6967 -0.1961,1-1|H -0.7109 0.4443 -1.4104,1-1|H 0.7612 -1.4358 -1.3089,2-1|H 1.6989 -1.992 0.0859,2-1|H -0.046 -2.2505 0.0425,2-1|H -2.1847 -1.0853 -0.0869,3-1|H -2.3646 0.1647 1.149,3-1|H -3.0134 0.4314 -0.4825,3-1|H 2.5192 1.4923 0.4632,4-1|H 1.9094 0.9683 -1.2417,4-1',
  'ethyl-methylene-oxido-phosphonium|C3H7OP|20743595|3d|12|11|P 0.5662 -0.0013 -0.5681|O 0.8466 -1.4262 0.2252,0-1|C -0.9217 0.5937 0.3479,0-1|C -2.1971 -0.0853 -0.1179,2-1|C 1.7059 0.9191 0.1129,0-2|H -0.7924 0.4358 1.4245,2-1|H -1.0272 1.6732 0.1896,2-1|H -2.3783 0.0883 -1.1844,3-1|H -2.1587 -1.1678 0.0461,3-1|H -3.0565 0.3066 0.4359,3-1|H 2.6975 0.5048 0.3494,4-1|H 1.5173 1.9787 0.3411,4-1',
  'ethyl-methylimino-oxido-ammonium|C3H8N2O|152160|3d|14|13|O -0.3117 -1.4445 -0.1616|N -0.051 -0.2445 0.1858,0-1|N -0.8481 0.7483 0.1961,1-2|C 1.3131 0.0714 0.6307,1-1|C 2.0985 0.4631 -0.5991,3-1|C -2.2008 0.4062 -0.2519,2-1|H 1.2783 0.8811 1.3667,3-1|H 1.734 -0.8191 1.108,3-1|H 2.1169 -0.3472 -1.3358,4-1|H 1.6679 1.3451 -1.0854,4-1|H 3.1328 0.6979 -0.3288,4-1|H -2.2 0.0455 -1.286,5-1|H -2.8231 1.3055 -0.2151,5-1|H -2.661 -0.3426 0.4016,5-1',
  'ethylamine|C2H7N|6341|3d|10|9|N 1.2133 -0.2902 0|C 0.0295 0.5602 0,0-1|C -1.2428 -0.27 0,1-1|H 0.0512 1.2078 0.8824,1-1|H 0.0511 1.2078 -0.8825,1-1|H -1.2991 -0.9094 -0.8874,2-1|H -1.2991 -0.9093 0.8875,2-1|H -2.1202 0.3846 0,2-1|H 1.1926 -0.9044 -0.8134,0-1|H 1.1926 -0.9044 0.8134,0-1',
  'ethylamino-methyl-(methylamino)amine|C4H13N3|20064793|3d|20|19|N -0.6109 -0.4045 0.2357|N 0.5376 0.1629 -0.4329,0-1|N -1.8376 0.0887 -0.3529,0-1|C 1.6889 0.0264 0.4528,1-1|C -0.5547 -1.8549 0.0268,0-1|C 2.9183 0.5926 -0.1721,3-1|C -2.1416 1.3888 0.2425,2-1|H 1.4995 0.5459 1.401,3-1|H 1.9015 -1.0203 0.6934,3-1|H 0.3737 1.1513 -0.6147,1-1|H 0.2724 -2.325 0.5681,4-1|H -0.4761 -2.1271 -1.0339,4-1|H -1.4633 -2.3269 0.4222,4-1|H -1.7069 0.1939 -1.3584,2-1|H 3.1665 0.0793 -1.1077,5-1|H 2.8031 1.6594 -0.3933,5-1|H 3.7757 0.4867 0.501,5-1|H -2.2394 1.3142 1.3313,6-1|H -3.1037 1.7393 -0.1451,6-1|H -1.3964 2.1539 0.0029,6-1',
  'ethylaminocarbamic acid|C3H8N2O2|22286981|3d|15|14|O 2.5336 -0.711 -0.2321|O 1.5528 1.3267 -0.0878|N -0.8429 0.0233 0.5487|N 0.3487 -0.6308 0.2904,2-1|C -1.8717 -0.4109 -0.3864,2-1|C -3.1898 0.2962 -0.1197,4-1|C 1.4693 0.1065 -0.0131,0-1,1-2,3-1|H -1.5601 -0.1931 -1.4152,4-1|H -2.0276 -1.4939 -0.3092,4-1|H -1.1179 -0.2198 1.4998,2-1|H -3.5589 0.0785 0.8882,5-1|H -3.0829 1.3817 -0.2186,5-1|H -3.9486 -0.035 -0.8358,5-1|H 0.3744 -1.6439 0.3453,3-1|H 3.3446 -0.204 -0.45,0-1',
  'ethylaminomethanediol|C3H9NO2|20314797|3d|15|14|O 2.0602 -0.9034 -0.0757|O 1.2942 1.2886 -0.2094|N -0.2801 -0.5199 -0.1387|C -1.3761 0.3396 0.2909,2-1|C 1.017 -0.011 0.3078,0-1,1-1,2-1|C -2.7151 -0.1939 -0.1751,3-1|H -1.3892 0.4201 1.3844,3-1|H -1.2531 1.3498 -0.1158,3-1|H -0.4155 -1.4592 0.2339,2-1|H 1.017 0.0453 1.4035,4-1|H -2.756 -0.261 -1.2675,5-1|H -2.9102 -1.1901 0.2361,5-1|H -3.5227 0.4689 0.1521,5-1|H 2.763 -0.8271 0.5918,0-1|H 1.857 1.7416 0.4411,1-1',
  'ethylaminomethanetriol|C3H9NO3|20286655|3d|16|15|O 1.0949 -0.834 -1.1267|O 1.1039 -0.704 1.2077|O 1.8235 1.0988 -0.0606|N -0.4725 0.5909 -0.0242|C -1.5317 -0.4088 0.0154,3-1|C 0.8849 0.0226 -0.0028,0-1,1-1,2-1,3-1|C -2.903 0.2344 -0.0089,4-1|H -1.4522 -1.0888 -0.8404,4-1|H -1.4509 -1.0113 0.9271,4-1|H -0.5732 1.1591 -0.8648,3-1|H -3.0428 0.9008 0.849,6-1|H -3.0511 0.8186 -0.9234,6-1|H -3.6831 -0.5328 0.0302,6-1|H 2.0074 -1.1616 -1.0604,0-1|H 2.0157 -1.0384 1.1707,1-1|H 2.7085 0.6976 -0.0439,2-1',
  'ethylaminomethanol|C3H9NO|14440968|3d|14|13|O 2.3846 0.3369 0.0011|N 0.0067 0.3241 4.0E-4|C -1.1814 -0.5185 0.0024,1-1|C -2.4311 0.3407 -0.0014,2-1|C 1.2212 -0.483 -0.0025,0-1,1-1|H -1.1927 -1.1611 -0.8856,2-1|H -1.1942 -1.165 0.8876,2-1|H 0.0052 0.9242 0.8245,1-1|H -2.4789 0.9779 0.8883,3-1|H -2.4674 0.9849 -0.8865,3-1|H -3.3246 -0.2919 -0.0093,3-1|H 1.2634 -1.1252 0.8838,4-1|H 1.2624 -1.1097 -0.8996,4-1|H 3.1533 -0.2587 -0.0030,0-1',
  'ethylaminourea|C3H9N3O|23318716|3d|16|15|O 1.5144 -1.3347 -0.0882|N -0.8562 -0.0169 0.5371|N 0.3396 0.6369 0.2929,1-1|N 2.5753 0.6965 -0.2237|C -1.8766 0.4299 -0.4014,1-1|C -3.1659 -0.3038 -0.1053,4-1|C 1.4695 -0.1078 -0.0114,0-2,2-1,3-1|H -2.0418 1.5103 -0.314,4-1|H -1.5691 0.216 -1.4318,4-1|H -1.1355 0.2187 1.4889,1-1|H -3.041 -1.3876 -0.2054,5-1|H -3.5234 -0.0928 0.9085,5-1|H -3.9472 0.0082 -0.8061,5-1|H 0.3682 1.6486 0.3679,2-1|H 2.5184 1.7071 -0.156,3-1|H 3.4789 0.2977 -0.4553,3-1',
  'ethylazomethanol|C3H8N2O|21452336|3d|14|13|O -2.3388 0.8861 0.2234|N 0.353 0.0358 -0.1696|N -0.5335 -0.7895 0.1297,1-2|C 1.6745 -0.41 0.2684,1-1|C 2.7054 0.6223 -0.1398,3-1|C -1.8607 -0.3448 -0.312,0-1,2-1|H 1.6928 -0.5335 1.3576,3-1|H 1.9232 -1.3747 -0.1896,3-1|H 2.7152 0.7568 -1.2266,4-1|H 2.4864 1.5945 0.3142,4-1|H 3.7057 0.3122 0.1772,4-1|H -1.8752 -0.2663 -1.4056,5-1|H -2.5817 -1.1206 -0.0345,5-1|H -3.225 1.034 -0.1488,0-1',
  'ethylborane|C2H7B|3868132|2d|10|9|C 3.403 0.56|C 4.269 0.06,0-1|B 2.5369 0.06,0-1|H 3.8015 1.035,0-1|H 3.0044 1.035,0-1|H 3.959 -0.4769,1-1|H 4.8059 -0.25,1-1|H 4.579 0.5969,1-1|H 2.0 0.37,2-1|H 2.5369 -0.56,2-1',
  'ethylboron|C2H5B|10947227|2d|8|7|C 2.866 -0.25|C 3.732 0.25,0-1|B 2.0 0.25,0-1|H 2.4675 -0.7249,0-1|H 3.2646 -0.7249,0-1|H 4.042 -0.2869,1-1|H 4.269 0.56,1-1|H 3.422 0.7869,1-1',
  'ethylcarbamic acid|C3H7NO2|3027946|3d|13|12|O 2.1005 0.3567 -1.0E-4|O 0.5509 -1.2967 0|N -0.0778 0.947 0|C -1.5038 0.7797 0,2-1|C -1.8906 -0.6849 0,3-1|C 0.8208 -0.1019 0,0-1,1-2,2-1|H -1.8983 1.2865 0.8861,3-1|H -1.8983 1.2865 -0.8861,3-1|H -1.5671 -1.2101 -0.9046,4-1|H -1.5671 -1.2102 0.9045,4-1|H -2.9859 -0.75 -1.0E-4,4-1|H 0.2932 1.8922 0,2-1|H 2.7513 -0.3773 -1.0E-4,0-1',
  'ethylcarbamoperoxoic acid|C3H7NO3|19962835|3d|14|13|O -1.5585 0.7317 0.2114|O -0.4861 -1.223 -0.3569|O -2.6964 -0.1734 0.2384,0-1|N 0.6539 0.7861 -0.1728|C 1.9665 0.2829 -0.5011,3-1|C 2.5871 -0.3866 0.7101,4-1|C -0.4665 -0.0175 -0.1292,0-1,1-2,3-1|H 1.8816 -0.4296 -1.328,4-1|H 2.5764 1.1304 -0.8278,4-1|H 2.6623 0.3129 1.5495,5-1|H 1.9925 -1.2434 1.0434,5-1|H 3.5935 -0.7443 0.472,5-1|H 0.5505 1.7731 0.0424,3-1|H -2.7044 -0.2952 1.2033,2-1',
  'ethylcyanamide|C3H6N2|12211110|3d|11|10|N -0.0457 -0.6515 0.3357|N 2.1838 0.4434 -0.1432|C -1.2406 -0.4288 -0.4286,0-1|C -2.0652 0.7033 0.1483,2-1|C 1.1676 -0.0664 0.0879,0-1,1-3|H -0.9925 -0.2093 -1.4732,2-1|H -1.8369 -1.3478 -0.4264,2-1|H -2.3475 0.4949 1.1857,3-1|H -1.5053 1.6444 0.1379,3-1|H -2.9812 0.8448 -0.4336,3-1|H -0.2124 -1.1158 1.2389,0-1',
  'ethyldiazene|C2H6N2|12713039|3d|10|9|N -0.5945 0.4462 0.0048|N -1.7117 -0.1033 -0.0047,0-2|C 0.4891 -0.5358 0.0036,0-1|C 1.8171 0.1929 -0.0038,2-1|H 0.4268 -1.1726 0.8939,2-1|H 0.4208 -1.1785 -0.8821,2-1|H 2.6467 -0.5207 -0.0045,3-1|H 1.9096 0.8288 -0.8905,3-1|H 1.9162 0.8345 0.8781,3-1|H -2.47 0.5879 -0.0037,1-1',
  'ethylene glycol|C2H6O2|174|3d|10|9|O -1.3915 -0.5796 -0.1488|O 1.3915 -0.5796 0.1488|C -0.6979 0.5796 0.2967,0-1|C 0.6979 0.5796 -0.2966,1-1,2-1|H -1.2604 1.4681 -0.0040,2-1|H -0.6563 0.5356 1.389,2-1|H 1.2579 1.4625 0.0237,3-1|H 0.6683 0.554 -1.3904,3-1|H -1.4455 -0.534 -1.1186,0-1|H 0.8773 -1.3546 -0.1355,1-1',
  'ethylhydrazine|C2H8N2|29062|3d|12|11|N 0.553 -0.513 -0.0061|N 1.8165 0.1507 0.0064,0-1|C -0.4952 0.4997 -0.0065,0-1|C -1.8743 -0.1374 0.0061,2-1|H -0.4048 1.1523 0.8712,2-1|H -0.4121 1.1304 -0.9003,2-1|H -2.0231 -0.7748 -0.8719,3-1|H -2.0197 -0.7494 0.9027,3-1|H -2.6488 0.6363 -0.0034,3-1|H 0.4709 -1.0975 0.8252,0-1|H 1.9509 0.6092 0.9073,1-1|H 2.5551 -0.5483 -0.063,1-1',
  'ethylidene(methyl)amine|C3H7N|144069|3d|11|10|N 0.5074 -0.4675 -6.0E-4|C -1.8806 -0.0711 8.0E-4|C -0.4558 0.3859 -9.0E-4,0-2,1-1|C 1.829 0.1528 7.0E-4,0-1|H -2.3792 0.3298 0.887,1-1|H -2.3789 0.3224 -0.8889,1-1|H -1.9434 -1.1619 0.0053,1-1|H -0.2835 1.4768 -0.0042,2-1|H 1.9235 0.9115 0.7855,3-1|H 2.0483 0.6042 -0.9724,3-1|H 2.5844 -0.6153 0.1927,3-1',
  'ethylidene(methyl)phosphine|C3H7P|10953418|3d|11|10|P 0.6611 0.792 0|C -2.1126 -0.0519 0|C -0.639 -0.3348 -1.0E-4,0-2,1-1|C 2.0904 -0.4053 0,0-1|H -2.5594 -0.5089 -0.887,1-1|H -2.5593 -0.5088 0.8872,1-1|H -2.3146 1.0218 0,1-1|H -0.3609 -1.4027 -1.0E-4,2-1|H 2.0686 -1.0432 -0.8884,3-1|H 2.0686 -1.0433 0.8884,3-1|H 3.0371 0.1428 0,3-1',
  'ethylidene(phosphino)phosphine|C2H6P2|21032967|3d|10|9|P -0.5498 -0.8724 0|P -2.2973 0.4202 0,0-1|C 2.1673 0.1198 -1.0E-4|C 0.6798 0.3324 1.0E-4,0-2,2-1|H 2.5915 0.5975 0.8873,2-1|H 2.4218 -0.9427 -6.0E-4,2-1|H 2.5914 0.5985 -0.8869,2-1|H 0.3634 1.3899 7.0E-4,3-1|H -1.9963 1.1718 -1.1606,1-1|H -3.1982 -0.4596 -0.6454,1-1',
  'ethylidene(vinyl)amine|C4H7N|13099158|3d|12|11|N 0.0091 0.3161 -5.0E-4|C 2.4295 0.2316 4.0E-4|C 1.0764 -0.4105 -3.0E-4,0-2,1-1|C -1.1641 -0.376 2.0E-4,0-1|C -2.3509 0.2388 1.0E-4,3-2|H 2.975 -0.095 0.8894,1-1|H 2.3475 1.3211 -0.0013,1-1|H 2.977 -0.0975 -0.8865,1-1|H 1.0606 -1.5163 6.0E-4,2-1|H -1.143 -1.4628 8.0E-4,3-1|H -3.2693 -0.3382 7.0E-4,4-1|H -2.4288 1.3207 -5.0E-4,4-1',
  'ethylidene-(ethylideneamino)amine|C4H8N2|68964|3d|14|13|N 0.588 0.371 0|N -0.5878 -0.3704 1.0E-4,0-1|C 3.0022 0.1484 0|C -3.0021 -0.1491 -1.0E-4|C 1.6149 -0.4114 0,0-2,2-1|C -1.6151 0.4115 1.0E-4,1-2,3-1|H 3.5284 -0.2111 0.8879,2-1|H 2.9848 1.2409 -2.0E-4,2-1|H 3.5284 -0.2112 -0.888,2-1|H -3.5282 0.2099 -0.8883,3-1|H -3.5287 0.2103 0.8876,3-1|H -2.9839 -1.2416 2.0E-4,3-1|H 1.5215 -1.5124 1.0E-4,4-1|H -1.5223 1.5126 0,5-1',
  'ethylidene-methanidyl-methyl-ammonium|C4H9N|18735596|3d|14|13|N -0.4318 0.0201 -0.0028|C 0.6813 0.6752 -0.015,0-2|C -0.6303 -1.4455 -0.0024,0-1|C 1.9917 -0.0427 0.0111,1-1|C -1.6109 0.7929 0.0091,0-1|H 0.6825 1.7768 0.0256,1-1|H -0.5955 -1.7955 -1.0376,2-1|H -1.5951 -1.6956 0.4503,2-1|H 0.1552 -1.9193 0.5924,2-1|H 2.3595 -0.0756 1.0406,3-1|H 2.7072 0.5318 -0.5854,3-1|H 1.9447 -1.0536 -0.3982,3-1|H -2.576 0.3003 0.0056,4-1|H -1.5599 1.8758 0.0113,4-1',
  'ethylideneamine|C2H5N|140746|3d|8|7|N 1.1824 -0.2422 0|C -1.2684 -0.1961 0|C 0.086 0.4383 0,0-2,1-1|H -1.1867 -1.2856 -1.0E-4,1-1|H -1.8136 0.133 -0.8882,1-1|H -1.8136 0.1329 0.8882,1-1|H 0.1246 1.5402 0,2-1|H 1.9821 0.4007 0,0-1',
  'ethylideneboron|C2H4B|18685495|2d|7|6|C 3.732 0.56|C 2.866 0.06,0-1|B 2.0 0.56,1-2|H 4.042 0.0231,0-1|H 4.269 0.87,0-1|H 3.422 1.0969,0-1|H 2.866 -0.56,1-1',
  'ethylidenecyanamide|C3H4N2|21412149|3d|9|8|N 0.0781 -0.5382 -1.0E-4|N -2.2992 0.2396 1.0E-4|C 2.4351 0.0311 2.0E-4|C 0.9808 0.3845 -2.0E-4,0-2,2-1|C -1.1948 -0.117 -1.0E-4,0-1,1-3|H 2.9034 0.4629 0.8884,2-1|H 2.5759 -1.0524 1.0E-4,2-1|H 2.9039 0.4631 -0.8876,2-1|H 0.7309 1.4615 -3.0E-4,3-1',
  'ethylidenephosphine|C2H5P|145446|3d|8|7|P -1.4986 0.2064 0|C 1.4115 0.2471 0|C 0.0871 -0.4536 0,0-2,1-1|H 1.2881 1.3326 0,1-1|H 1.9728 -0.0582 -0.8872,1-1|H 1.9728 -0.0582 0.8872,1-1|H 0.1261 -1.5561 0,2-1|H -2.1826 -1.0416 0,0-1',
  'ethylidyne(methyl)silane|C3H6Si|19795081|3d|10|9|Si 0.7185 0.7392 0|C 2.0246 -0.5631 0,0-1|C -2.0516 -0.3583 0|C -0.6915 0.1823 -1.0E-4,0-3,2-1|H 3.0238 -0.1163 1.0E-4,1-1|H 1.951 -1.2048 -0.8838,1-1|H 1.9509 -1.2049 0.8838,1-1|H -2.7919 0.4452 -0.066,2-1|H -2.2053 -1.03 -0.8503,2-1|H -2.2474 -0.9237 0.9166,2-1',
  'ethylidynephosphine|C2H3P|141910|3d|6|5|P 1.4783 1.0E-4 0|C -1.4706 1.0E-4 0|C -0.0077 -1.0E-4 0,0-3,1-1|H -1.8607 0.1132 1.0162,1-1|H -1.8608 -0.9365 -0.4101,1-1|H -1.8606 0.8236 -0.606,1-1',
  'ethylimino-methyl-oxido-ammonium|C3H8N2O|152014|3d|14|13|O 1.1909 1.2772 -0.0031|N 0.9299 0.0281 -1.0E-4,0-1|N -0.2181 -0.5224 0.0049,1-2|C -1.3203 0.4432 0.0066,2-1|C -2.636 -0.3075 -0.0065,3-1|C 2.0537 -0.9186 -0.0017,1-1|H -1.2789 1.0742 0.9025,3-1|H -1.2712 1.0884 -0.8787,3-1|H -3.4776 0.3919 -0.0052,4-1|H -2.7161 -0.9406 -0.8964,4-1|H -2.7255 -0.9552 0.8719,4-1|H 1.9856 -1.5386 -0.8992,5-1|H 1.9924 -1.5336 0.8998,5-1|H 2.9944 -0.3621 -0.0069,5-1',
  'ethyliminocarbamic acid|C3H6N2O2|19347720|3d|13|12|O 2.5036 -0.7623 0.0047|O 1.6012 1.3141 -0.0021|N -0.7172 0.1558 -0.0045|N 0.2696 -0.6073 -4.0E-4,2-2|C -1.9755 -0.5889 -0.0062,2-1|C -3.1305 0.3912 0.0079,4-1|C 1.4488 0.0973 6.0E-4,0-1,1-2,3-1|H -2.0428 -1.2202 -0.9001,4-1|H -2.0363 -1.2372 0.8759,4-1|H -3.0925 1.0277 0.8982,5-1|H -3.0996 1.0447 -0.8702,5-1|H -4.0863 -0.1415 0.0066,5-1|H 3.3616 -0.2868 0.0053,0-1',
  'ethyliminomethylurea|C4H9N3O|23187246|3d|17|16|O 2.3393 -1.2677 0.0033|N -1.4887 0.3964 -0.0057|N 0.8269 0.5092 -0.0018|N 3.0951 0.9027 0.0016|C -2.6146 -0.5336 -0.0057,1-1|C -3.9079 0.2551 0.0097,4-1|C -0.352 -0.201 -0.0026,1-2,2-1|C 2.102 -0.0611 0.0011,0-2,2-1,3-1|H -2.591 -1.1664 -0.9011,4-1|H -2.5799 -1.1821 0.8781,4-1|H -4.7694 -0.4196 0.0095,5-1|H -3.9685 0.89 0.8999,5-1|H -3.9802 0.9053 -0.8685,5-1|H -0.2249 -1.2965 -6.0E-4,6-1|H 0.7625 1.5229 -0.0036,2-1|H 2.8769 1.8933 -2.0E-4,3-1|H 4.0763 0.6454 0.0038,3-1',
  'ethylperoxyethane|C4H10O2|61175|3d|16|15|O -0.6084 -0.4016 0|O 0.6084 0.4019 0,0-1|C -1.6767 0.534 0,0-1|C 1.6766 -0.5341 0,1-1|C -2.9907 -0.2178 0,2-1|C 2.9907 0.2176 0,3-1|H -1.6059 1.1661 0.8917,2-1|H -1.6059 1.1661 -0.8918,2-1|H 1.6057 -1.1662 0.8917,3-1|H 1.6058 -1.1661 -0.8918,3-1|H -3.8371 0.4746 0,4-1|H -3.0642 -0.8659 -0.8795,4-1|H -3.0642 -0.8658 0.8797,4-1|H 3.8371 -0.4749 0,5-1|H 3.0644 0.8657 -0.8795,5-1|H 3.0643 0.8656 0.8797,5-1',
  'ethylperoxymethanol|C3H8O3|22967409|3d|14|13|O -0.5977 -0.388 -0.1682|O 0.6153 0.4209 -0.1626,0-1|O 2.9305 0.1738 0.0961|C -1.6583 0.5236 0.0779,0-1|C -2.9681 -0.2354 0.0895,3-1|C 1.6782 -0.4949 0.0672,1-1,2-1|H -1.4997 1.013 1.0449,3-1|H -1.6728 1.2852 -0.7092,3-1|H -3.1285 -0.7425 -0.8676,4-1|H -2.9575 -1.011 0.8625,4-1|H -3.8087 0.4386 0.2772,4-1|H 1.7061 -1.2251 -0.7474,5-1|H 1.5292 -1.0195 1.017,5-1|H 3.0596 0.5002 1.0028,2-1',
  'ethylperoxyperoxyethane|C4H10O4|22677114|3d|18|17|O 1.3869 -0.2718 -0.6119|O -1.387 -0.2715 0.6121|O 0.3734 0.7709 -0.6231,0-1|O -0.3733 0.7714 0.6228,1-1,2-1|C 2.4651 0.263 0.1402,0-1|C -2.4651 0.2629 -0.1403,1-1|C 3.5769 -0.7624 0.2058,4-1|C -3.5769 -0.7625 -0.2055,5-1|H 2.8271 1.1771 -0.3428,4-1|H 2.1322 0.5048 1.1551,4-1|H -2.8271 1.1772 0.3421,5-1|H -2.1322 0.5043 -1.1553,5-1|H 3.2222 -1.6864 0.6744,6-1|H 3.9179 -1.0266 -0.8007,6-1|H 4.4274 -0.3808 0.7776,6-1|H -3.2222 -1.6867 -0.6736,7-1|H -3.9179 -1.0262 0.8011,7-1|H -4.4274 -0.3812 -0.7775,7-1',
  'ethylphosphine|C2H7P|136382|3d|10|9|P 1.4762 0.2556 0|C -0.1531 -0.6116 0,0-1|C -1.3231 0.356 0,1-1|H -0.2101 -1.2568 -0.8829,1-1|H -0.2101 -1.2567 0.8828,1-1|H -1.3118 1.0002 0.886,2-1|H -1.3117 1.0002 -0.886,2-1|H -2.2683 -0.1967 0,2-1|H 1.2051 1.1657 1.0493,0-1|H 1.2052 1.1656 -1.0494,0-1',
  'ethylphosphinous acid|C2H7OP|20529870|3d|11|10|P 0.7128 -0.7136 0|O 1.9655 0.3082 0,0-1|C -0.6532 0.5278 0,0-1|C -2.0252 -0.1223 0,2-1|H -0.5578 1.1568 0.8918,2-1|H -0.5526 1.1803 -0.8738,2-1|H -2.1732 -0.7443 -0.8897,3-1|H -2.1693 -0.7555 0.8824,3-1|H -2.8059 0.6452 0.0068,3-1|H 0.6817 -1.0248 -1.3801,0-1|H 2.8022 -0.1758 -0.1676,1-1',
  'ethylphosphonous acid|C2H7O2P|13411864|3d|12|11|P 0.5728 -0.0223 -0.592|O 1.6992 0.8886 0.1249,0-1|O 0.8116 -1.388 0.2393,0-1|C -0.8983 0.5977 0.3344,0-1|C -2.1854 -0.0761 -0.1066,3-1|H -0.7546 0.4547 1.4111,3-1|H -0.9883 1.6759 0.1614,3-1|H -2.3775 0.084 -1.1733,4-1|H -2.1549 -1.1564 0.0724,4-1|H -3.0344 0.3319 0.4516,4-1|H 2.5971 0.5835 -0.126,1-1|H 1.6697 -1.7938 -0.0080,2-1',
  'ethylsilane|C2H8Si|137730|3d|11|10|Si 1.5134 0.2473 0|C -0.1544 -0.5898 0,0-1|C -1.359 0.3425 0,1-1|H -0.2177 -1.2422 -0.8784,1-1|H -0.2177 -1.2422 0.8784,1-1|H 2.5941 -0.771 0,0-1|H 1.6582 1.099 1.2079,0-1|H 1.6581 1.099 -1.2079,0-1|H -2.2863 -0.2397 0,2-1|H -1.3662 0.9866 0.8863,2-1|H -1.3662 0.9866 -0.8862,2-1',
  'ethylsilicon|C2H5Si|6327453|2d|8|7|Si 3.732 0.25|C 2.866 -0.25,0-1|C 2.0 0.25,1-1|H 2.4675 -0.7249,1-1|H 3.2646 -0.7249,1-1|H 2.31 0.7869,2-1|H 1.4631 0.56,2-1|H 1.69 -0.2869,2-1',
  'ethylurea|C3H8N2O|12254|3d|14|13|O 0.5156 1.292 1.0E-4|N -0.0749 -0.9576 1.0E-4|N 2.1359 -0.3342 -2.0E-4|C -1.5092 -0.7837 0,1-1|C -1.8904 0.6824 -1.0E-4,3-1|C 0.8229 0.1012 2.0E-4,0-2,1-1,2-1|H -1.9033 -1.2899 -0.8865,3-1|H -1.9036 -1.2898 0.8864,3-1|H 0.2921 -1.9041 2.0E-4,1-1|H -1.5716 1.2069 0.9066,4-1|H -1.5714 1.2069 -0.9067,4-1|H -2.986 0.7477 -2.0E-4,4-1|H 2.3702 -1.3212 -4.0E-4,2-1|H 2.9076 0.3244 -5.0E-4,2-1',
  'ethyne-1,2-diol|C2H2O2|9942115|3d|6|5|O 1.9282 -9.0E-4 0|O -1.9283 -9.0E-4 -2.0E-4|C 0.6001 9.0E-4 -3.0E-4,0-1|C -0.6 0.0010 4.0E-4,1-1,2-3|H 2.2671 -0.912 0.0014,0-1|H -2.2684 0.2662 -0.8708,1-1',
  'ethynol|C2H2O|123441|3d|5|4|O -1.2854 2.0E-4 -1.0E-4|C 0.0427 -5.0E-4 3.0E-4,0-1|C 1.2427 2.0E-4 -1.0E-4,1-3|H -1.6259 -0.908 -0.0652,0-1|H 2.3077 8.0E-4 -6.0E-4,2-1',
  'ethynoxy(dimethyl)amine|C4H7NO|21338110|3d|13|12|O 0.1342 -0.5919 0.5368|N -0.8319 0.0404 -0.3502,0-1|C -2.0587 -0.7368 -0.1835,1-1|C -1.0012 1.3912 0.1818,1-1|C 1.3371 -0.2198 0.103,0-1|C 2.4205 0.1169 -0.2879,4-3|H -1.9056 -1.7596 -0.5444,2-1|H -2.8703 -0.3046 -0.7785,2-1|H -2.3825 -0.7875 0.8625,2-1|H -0.1071 2.0031 0.0207,3-1|H -1.232 1.3924 1.2538,3-1|H -1.8172 1.903 -0.3412,3-1|H 3.3818 0.4161 -0.6351,5-1',
  'ethynoxy(methyl)amine|C3H5NO|20650862|3d|10|9|O -0.1024 -0.6373 0.0739|N -0.9759 0.5222 0.1268,0-1|C -2.3109 -0.0019 -0.1274,1-1|C 1.136 -0.1578 -0.0019,0-1|C 2.2532 0.2748 -0.0715,3-3|H -2.3845 -0.3957 -1.146,2-1|H -3.0463 0.8016 -0.0246,2-1|H -2.5726 -0.7951 0.5807,2-1|H -0.9201 0.769 1.1162,1-1|H 3.2446 0.659 -0.1332,4-1',
  'ethynoxyacetylene|C4H2O|21908414|3d|7|6|O 5.0E-4 0.9137 -4.0E-4|C 1.0703 0.1268 4.0E-4,0-1|C -1.0705 0.127 4.0E-4,0-1|C 2.0373 -0.5839 -2.0E-4,1-3|C -2.0376 -0.5837 -2.0E-4,2-3|H 2.8953 -1.2147 -9.0E-4,3-1|H -2.8956 -1.2145 -8.0E-4,4-1',
  'ethynoxyethane|C4H6O|61239|3d|11|10|O 0.0847 0.5877 0.0035|C 0.9874 -0.5081 0.0057,0-1|C 2.4055 0.0215 -0.0058,1-1|C -1.1723 0.1475 3.0E-4,0-1|C -2.3052 -0.2486 -0.0037,3-3|H 0.8363 -1.1205 0.9037,1-1|H 0.8274 -1.133 -0.8822,1-1|H 3.1292 -0.7984 -0.0042,2-1|H 2.5782 0.6429 -0.8908,2-1|H 2.588 0.6552 0.8684,2-1|H -3.3104 -0.6003 -0.0072,4-1',
  'ethynoxyethylene|C4H4O|141838|3d|9|8|O 0.0673 -0.6601 2.0E-4|C 1.009 0.3308 -2.0E-4,0-1|C 2.3289 0.132 2.0E-4,1-2|C -1.1511 -0.1378 -4.0E-4,0-1|C -2.2541 0.3351 3.0E-4,3-3|H 0.6246 1.3446 -0.0010,1-1|H 3.0145 0.9718 -2.0E-4,2-1|H 2.7428 -0.8702 9.0E-4,2-1|H -3.2327 0.7551 0.0010,4-1',
  'ethynoxyhydrazine|C2H4N2O|20655927|3d|9|8|O -0.0802 -0.6716 -0.0591|N -0.9872 0.4588 -0.1455,0-1|N -2.3233 0.0546 0.1316,1-1|C 1.1433 -0.1541 0.0064,0-1|C 2.2474 0.3124 0.0667,3-3|H -0.934 0.6736 -1.1422,1-1|H -2.386 -0.2271 1.1088,2-1|H -2.9402 0.8592 0.0295,2-1|H 3.227 0.7265 0.1203,4-1',
  'ethynyl(dimethyl)amine|C4H7N|12773240|3d|12|11|N 0.5411 0 -0.1769|C 1.2341 1.2451 0.078,0-1|C 1.2341 -1.2452 0.078,0-1|C -0.9071 0 -0.0442,0-1|C -2.1022 0 0.0651,3-3|H 1.2969 1.4381 1.154,1-1|H 0.7175 2.086 -0.3973,1-1|H 2.251 1.213 -0.327,1-1|H 2.251 -1.2131 -0.3269,2-1|H 0.7174 -2.086 -0.3973,2-1|H 1.2969 -1.4381 1.1541,2-1|H -3.1627 1.0E-4 0.1622,4-1',
  'ethynyl(dimethyl)phosphine|C4H7P|15209855|3d|12|11|P -0.6701 -1.0E-4 0.6929|C -1.3065 1.4015 -0.3069,0-1|C -1.3064 -1.4015 -0.3069,0-1|C 1.0696 2.0E-4 0.1419,0-1|C 2.2134 -1.0E-4 -0.221,3-3|H -2.3964 1.458 -0.2282,1-1|H -1.0478 1.3002 -1.3654,1-1|H -0.8943 2.348 0.0558,1-1|H -2.3963 -1.4582 -0.2282,2-1|H -0.8941 -2.348 0.0556,2-1|H -1.0478 -1.3002 -1.3654,2-1|H 3.2284 -2.0E-4 -0.5433,4-1',
  'ethynyl(methyl)amine|C3H5N|22945101|3d|9|8|N -0.7154 -0.5619 0|C -1.7529 0.4367 0,0-1|C 0.6627 -0.1205 0,0-1|C 1.8056 0.2456 0,2-3|H -1.6858 1.0689 0.891,1-1|H -2.7344 -0.0469 0,1-1|H -1.6857 1.0689 -0.891,1-1|H -0.9697 -1.5442 0.0015,0-1|H 2.8197 0.5706 1.0E-4,3-1',
  'ethynyl(methyl)boron|C3H4B|23381521|2d|8|7|C 2.0 -0.155|C 3.732 -0.155|C 4.5981 0.345,1-3|B 2.866 -0.655,0-1,1-1|H 2.31 0.3819,0-1|H 1.4631 0.155,0-1|H 1.69 -0.6919,0-1|H 5.135 0.655,2-1',
  'ethynyl(methyl)phosphine|C3H5P|16706848|3d|9|8|P -0.8678 -0.8669 0|C -1.8517 0.6826 0,0-1|C 0.8085 -0.1449 -1.0E-4,0-1|C 1.9109 0.3291 0,2-3|H -1.7532 1.2053 0.956,1-1|H -2.9102 0.4541 -0.1544,1-1|H -1.5319 1.3579 -0.7993,1-1|H -0.9798 -1.1552 -1.3808,0-1|H 2.8893 0.75 1.0E-4,3-1',
  'ethynyl(methyl)silicon|C3H4Si|10725290|2d|8|7|Si 4.269 0.655|C 5.135 0.155,0-1|C 3.403 0.155,0-1|C 2.5369 -0.345,2-3|H 4.825 -0.3819,1-1|H 5.672 -0.155,1-1|H 5.445 0.6919,1-1|H 2.0 -0.655,3-1',
  'ethynyl(methylene)amine|C3H3N|21361172|3d|7|6|N -0.7095 0.52 2.0E-4|C -1.5822 -0.4274 0,0-2|C 0.572 0.129 -4.0E-4,0-1|C 1.7197 -0.2216 2.0E-4,2-3|H -2.6555 -0.1803 5.0E-4,1-1|H -1.3205 -1.5004 -6.0E-4,1-1|H 2.7382 -0.5328 9.0E-4,3-1',
  'ethynyl(methylene)silicon|C3H3Si|10844330|2d|7|6|Si 3.403 0.655|C 2.5369 0.155,0-2|C 4.269 0.155,0-1|C 5.135 -0.345,2-3|H 2.0 0.465,1-1|H 2.5369 -0.465,1-1|H 5.672 -0.655,3-1',
  'ethynyl(oxido)ammonium|C2H3NO|20286232|3d|7|6|O -1.5826 0.4919 0|N -0.773 -0.5874 0,0-1|C 0.6072 -0.138 0,1-1|C 1.7484 0.2335 0,2-3|H -0.9237 -1.2028 -0.8222,1-1|H -0.9237 -1.203 0.8221,1-1|H 2.7609 0.5633 0,3-1',
  'ethynylamine|C2H3N|12979476|3d|6|5|N 1.3584 0 0|C -0.0792 0 0,0-1|C -1.2792 0 0,1-3|H 1.8927 0.8592 -0.0739,0-1|H 1.8926 -0.8591 0.0753,0-1|H -2.3442 0 -1.0E-4,2-1',
  'ethynylboron|C2HB|19096504|2d|4|3|C 2.866 -0.155|C 3.732 0.345,0-3|B 2.0 -0.655,0-1|H 4.269 0.655,1-1',
  'ethynylhydrazine|C2H4N2|20570193|3d|8|7|N -0.7316 -0.5379 0|N -1.7218 0.4251 0,0-1|C 0.6525 -0.1179 0,0-1|C 1.8009 0.2307 0,2-3|H -0.9911 -1.4581 -0.3417,0-1|H -1.4841 1.1553 0.6701,1-1|H -1.7473 0.8708 -0.9161,1-1|H 2.8199 0.5401 0,3-1',
  'ethynylphosphine|C2H3P|139353|3d|6|5|P 1.6166 1.0E-4 -1.0E-4|C -0.2083 -3.0E-4 1.0E-4,0-1|C -1.4083 2.0E-4 -1.0E-4,1-3|H 1.8157 -0.186 1.3884,0-1|H 1.8153 1.4003 0.0467,0-1|H -2.4733 5.0E-4 -3.0E-4,2-1',
  'ethynylsilane|C2H4Si|136821|3d|7|6|Si -1.6365 0 0|C 0.2183 0 -1.0E-4,0-1|C 1.4182 0 1.0E-4,1-3|H -2.1576 -1.1082 0.8401,0-1|H -2.1578 -0.1734 -1.3796,0-1|H -2.1577 1.2815 0.5397,0-1|H 2.4833 -1.0E-4 2.0E-4,2-1',
  'ethynylsilicon|C2HSi|6327130|2d|4|3|Si 2.0 -0.655|C 2.866 -0.155,0-1|C 3.732 0.345,1-3|H 4.269 0.655,2-1',
  'ethynylurea|C3H4N2O|18791945|3d|10|9|O -1.0559 1.3236 0|N 0.1658 -0.6504 1.0E-4|N -2.1347 -0.7063 -1.0E-4|C -1.0077 0.0945 1.0E-4,0-2,1-1,2-1|C 1.4473 -0.2213 1.0E-4,1-1|C 2.5853 0.1599 -1.0E-4,4-3|H 0.0668 -1.662 0,1-1|H -2.0702 -1.7186 -2.0E-4,2-1|H -3.0654 -0.3027 -3.0E-4,2-1|H 3.595 0.4983 -2.0E-4,5-1',
  'fluoroacetylene|C2HF|32759|3d|4|3|F -1.2919 1.0E-4 0|C 0.046 -1.0E-4 0,0-1|C 1.2459 1.0E-4 0,1-3|H 2.3109 3.0E-4 1.0E-4,2-1',
  'fluoroboron|BF|6336604|2d|2|1|F 3.0 0|B 2.0 0,0-1',
  'fluoroethane|C2H5F|9620|3d|8|7|F 1.1298 0.3032 0|C 0.0745 -0.5534 0,0-1|C -1.2043 0.2502 0,1-1|H 0.1472 -1.1828 -0.891,1-1|H 0.1471 -1.1828 0.891,1-1|H -2.0791 -0.4057 -1.0E-4,2-1|H -1.2472 0.8979 0.881,2-1|H -1.2471 0.898 -0.8809,2-1',
  'fluoroethylene|C2H3F|6339|3d|6|5|F 1.1723 0.2149 0|C -0.0063 -0.4334 0,0-1|C -1.1659 0.2185 0,1-2|H 0.128 -1.5043 0,1-1|H -2.1048 -0.3231 0,2-1|H -1.1928 1.302 0,2-1',
  'fluoroform|CHF3|6373|3d|5|4|F 1.043 0.7075 0.121|F 0.0912 -1.257 0.121|F -1.1342 0.5495 0.121|C 0 0 -0.3629,0-1,1-1,2-1|H 0 0 -1.4558,3-1',
  'formaldehyde hydrazone|CH4N2|81125|3d|7|6|N -1.1097 0.2346 0|N 0.0268 -0.4871 0,0-1|C 1.0829 0.2525 0,1-2|H -1.076 0.9767 0.6981,0-1|H -1.8935 -0.371 0.2359,0-1|H 2.0765 -0.2228 0.0019,2-1|H 1.0651 1.3572 -0.0045,2-1',
  'formaldehyde oxime|CH3NO|6350|3d|6|5|O -1.1165 0.2412 0|N 0.054 -0.5212 0,0-1|C 1.0624 0.28 0,1-2|H 2.0856 -0.1262 0,2-1|H 0.9607 1.3786 0,2-1|H -1.8 -0.45 0,0-1',
  'formamide|CH3NO|713|3d|6|5|O 1.128 0.2091 0|N -1.1878 0.1791 0|C 0.0598 -0.3882 0,0-2,1-1|H -1.3085 1.1864 1.0E-4,1-1|H -2.0305 -0.3861 -1.0E-4,1-1|H -0.0014 -1.4883 -1.0E-4,2-1',
  'formamidine|CH4N2|68047|3d|7|6|N 1.2059 -0.1866 0|N -1.1772 -0.2006 0|C -0.0287 0.3872 0,0-1,1-2|H 0.0262 1.488 -2.0E-4,2-1|H 2.0521 0.3729 5.0E-4,0-1|H 1.3172 -1.1946 7.0E-4,0-1|H -1.9213 0.5059 -1.0E-4,1-1',
  'formamidocarbamic acid|C2H4N2O3|21258333|3d|11|10|O -2.2573 -0.4181 0.7033|O -1.2451 1.2104 -0.5025|O 2.045 0.378 1.0005|N -0.2071 -0.8381 -0.1402|N 0.9195 -0.5034 -0.8458,3-1|C -1.2241 0.0806 -0.0277,0-1,1-2,3-1|C 1.9692 0.0905 -0.1876,2-2,4-1|H -0.2425 -1.764 0.2714,3-1|H 0.9274 -0.7177 -1.8371,4-1|H 2.7971 0.2962 -0.8859,6-1|H -2.9888 0.2297 0.7904,0-1',
  'formic acid (1-hydroxy-1-methyl-ethoxy) ester|C4H8O4|11607907|3d|16|15|O -0.0352 -0.6543 0.265|O -1.4562 0.2808 -1.4031|O 1.0287 0.267 -0.1221,0-1|O 3.3028 0.1253 -0.061|C -1.276 0.0073 -0.0142,0-1,1-1|C -2.3838 -0.961 0.3926,4-1|C -1.3802 1.2964 0.7997,4-1|C 2.2 -0.3614 0.1431,2-1,3-2|H -3.3757 -0.5393 0.1982,5-1|H -2.3097 -1.2317 1.4515,5-1|H -2.3095 -1.8905 -0.1843,5-1|H -0.6384 2.0354 0.4769,6-1|H -2.3615 1.7653 0.669,6-1|H -1.2108 1.1088 1.8652,6-1|H -1.0131 1.1224 -1.6029,1-1|H 2.0551 -1.367 0.567,7-1',
  'formic acid (1-hydroxy-2-methoxy-ethyl) ester|C4H8O4|22152791|3d|16|15|O 1.9434 -0.1797 0.3868|O -0.8105 -0.7191 0.2243|O -0.268 1.5746 0.4695|O -2.9632 0.0114 -0.2168|C -0.238 0.4478 -0.4002,1-1,2-1|C 1.2003 0.1259 -0.7849,0-1,4-1|C 3.3021 -0.467 0.0834,0-1|C -2.1661 -0.7939 0.2379,1-1,3-2|H -0.8006 0.698 -1.3071,4-1|H 1.2224 -0.7384 -1.4583,5-1|H 1.6539 0.9921 -1.2802,5-1|H 3.8218 -0.6968 1.0174,6-1|H 3.7834 0.3999 -0.3795,6-1|H 3.3722 -1.3359 -0.5782,6-1|H 0.5282 1.5461 1.0265,2-1|H -2.4577 -1.7283 0.7418,7-1',
  'formic acid (1-hydroxyethylamino) ester|C3H7NO3|19097039|3d|14|13|O -1.6162 1.3623 -0.2107|O 0.8721 0.0622 0.3982|O 3.1186 0.1646 0.0372|N -0.2572 -0.6114 -0.2267,1-1|C -1.4458 0.047 0.3125,0-1,3-1|C -2.682 -0.7683 -0.0456,4-1|C 2.0104 -0.2564 -0.2649,1-1,2-2|H -1.3734 0.1237 1.4042,4-1|H -2.8175 -0.8248 -1.1319,5-1|H -3.5837 -0.2931 0.3566,5-1|H -2.6239 -1.786 0.3542,5-1|H -0.1837 -1.5375 0.1966,3-1|H -2.4112 1.742 0.2009,0-1|H 1.8453 -0.9375 -1.1148,6-1',
  'formic acid (2-hydroxy-1-methyl-ethyl) ester|C4H8O3|22152793|3d|15|14|O 0.405 -0.263 -0.7655|O -2.0065 -1.2712 0.2322|O 2.2051 -0.3856 0.6852|C -0.3494 0.4635 0.2033,0-1|C -1.8224 0.1236 0.0148,1-1,3-1|C -0.0925 1.9507 0.013,3-1|C 1.6606 -0.618 -0.3829,0-1,2-2|H -0.062 0.1587 1.2178,3-1|H -2.4497 0.6738 0.723,4-1|H -2.1481 0.345 -1.0071,4-1|H -0.349 2.2655 -1.0046,5-1|H -0.6751 2.5476 0.7213,5-1|H 0.9679 2.1841 0.1559,5-1|H -2.9524 -1.4568 0.1043,1-1|H 2.135 -1.1682 -1.21,6-1',
  'formic acid (2-hydroxy-1-methylol-ethyl) ester|C4H8O4|17756737|3d|16|15|O 0.5657 0.1852 0.7866|O -1.6135 2.0222 -0.0823|O -0.8852 -2.1782 0.4213|O 2.3982 0.4134 -0.6098|C -0.297 0.034 -0.3432,0-1|C -1.6602 0.6035 0.027,1-1,4-1|C -0.3883 -1.4466 -0.6945,2-1,4-1|C 1.8803 0.3663 0.495,0-1,3-2|H 0.0911 0.593 -1.2044,4-1|H -1.9402 0.3518 1.0551,5-1|H -2.4358 0.25 -0.6599,5-1|H 0.6007 -1.8483 -0.937,6-1|H -1.0553 -1.6089 -1.5471,6-1|H -2.4955 2.3556 0.1555,1-1|H -0.9262 -3.1122 0.1539,2-1|H 2.4361 0.4676 1.4398,7-1',
  'formic acid (2-keto-1-methyl-ethyl) ester|C4H6O3|18683510|3d|13|12|O 0.3547 -0.4766 -0.5544|O -2.2009 -0.9832 -0.0978|O 2.3625 -0.1545 0.5527|C -0.2892 0.4615 0.2913,0-1|C -0.1878 1.8383 -0.3381,3-1|C -1.7193 -1.0E-4 0.4558,1-2,3-1|C 1.6799 -0.6853 -0.3095,0-1,2-2|H 0.1467 0.4644 1.2978,3-1|H -0.6248 1.8408 -1.3431,4-1|H 0.857 2.1479 -0.4427,4-1|H -0.7163 2.5861 0.2616,4-1|H -2.3351 0.615 1.135,5-1|H 2.0556 -1.4286 -1.0293,6-1',
  'formic acid (3-amino-3-keto-propyl) ester|C4H7NO3|22928648|3d|15|14|O 1.0754 -0.1082 -0.5962|O -1.3441 -1.2753 0.3774|O 3.1397 -0.0135 0.4479|N -3.0979 0.0839 -0.2239|C -0.9218 1.0863 4.0E-4|C 0.5396 0.8266 0.3314,0-1,4-1|C -1.7762 -0.1659 0.0784,1-2,3-1,4-1|C 2.3854 -0.4338 -0.4154,0-1,2-2|H -1.332 1.8334 0.6887,4-1|H -1.0034 1.4747 -1.022,4-1|H 0.6297 0.424 1.3475,5-1|H 1.0998 1.7666 0.2683,5-1|H -3.4332 1.0103 -0.4682,3-1|H -3.7859 -0.6618 -0.2115,3-1|H 2.6749 -1.1599 -1.1905,7-1',
  'formic acid (carbamoyloxyamino) ester|C2H4N2O4|23196196|3d|12|11|O -1.0117 -0.9367 0.0843|O 1.2228 -0.3413 -0.3398|O -1.4632 1.3122 0.3741|O 3.3739 0.3995 -0.4324|N 0.2586 -0.612 0.7139,0-1,1-1|N -2.982 -0.1055 -0.6033|C -1.7789 0.19 -0.0095,0-1,2-2,5-1|C 2.3805 0.0939 0.2127,1-1,3-2|H 0.5435 -1.5465 1.0071,4-1|H -3.6849 0.6096 -0.7572,5-1|H -3.2049 -1.0479 -0.9058,5-1|H 2.3466 0.1511 1.3124,7-1',
  'formic acid (dimethylamino)methyl ester|C4H9NO2|22056831|3d|16|15|O -0.8803 0.6429 0.3461|O -2.6551 -0.6741 -0.3425|N 1.4457 -0.0105 0.3078|C 0.0638 -0.3818 -0.0293,0-1,2-1|C 1.8593 1.1909 -0.4192,2-1|C 2.355 -1.1176 0.0069,2-1|C -2.1885 0.3503 0.1301,0-1,1-2|H -0.0386 -0.5772 -1.1049,3-1|H -0.2055 -1.2924 0.5203,3-1|H 1.2298 2.0466 -0.152,4-1|H 1.8132 1.0536 -1.5056,4-1|H 2.8853 1.4674 -0.1511,4-1|H 2.0808 -2.0084 0.583,5-1|H 3.3808 -0.8625 0.2957,5-1|H 2.351 -1.3799 -1.0573,5-1|H -2.7959 1.2083 0.4569,6-1',
  'formic acid (hydroxyamino) ester|CH3NO3|21509336|3d|8|7|O 0.0392 -0.5074 -0.4301|O -1.9737 0.645 -0.118|O 2.1508 0.2624 -0.0664|N -1.2111 -0.5107 0.3103,0-1,1-1|C 0.9948 0.1107 0.3042,0-1,2-2|H -1.7145 -1.2661 -0.1525,3-1|H 0.6339 0.4685 1.2816,4-1|H -2.2115 1.0096 0.7511,1-1',
  'formic acid (isopropylamino) ester|C4H9NO2|18006125|3d|16|15|O -0.8594 -0.036 -0.396|O -3.1091 -0.1559 -0.0621|N 0.2601 0.6068 0.2733,0-1|C 1.4444 -0.021 -0.3112,2-1|C 1.5896 -1.4526 0.1972,3-1|C 2.6786 0.8088 0.0279,3-1|C -2.0041 0.2498 0.2709,0-1,1-2|H 1.3517 -0.0423 -1.4051,3-1|H 1.6736 -1.4831 1.2895,4-1|H 0.7356 -2.0737 -0.0935,4-1|H 2.4893 -1.9189 -0.2192,4-1|H 2.8347 0.8734 1.1106,5-1|H 2.5874 1.8288 -0.3621,5-1|H 3.5768 0.3646 -0.4145,5-1|H 0.1839 1.5552 -0.0968,2-1|H -1.8481 0.8886 1.1548,6-1',
  'formic acid 1,2-diaminoethyl ester|C3H8N2O2|19807790|3d|15|14|O -0.3968 0.4192 0.6675|O -2.3145 0.262 -0.6217|N 0.0478 -1.8668 0.0685|N 2.1758 1.1781 -0.2646|C 0.3403 -0.4606 -0.2099,0-1,2-1|C 1.8353 -0.2142 0.0221,3-1,4-1|C -1.6879 0.6822 0.3381,0-1,1-2|H 0.0925 -0.2318 -1.2546,4-1|H 2.0983 -0.4207 1.0665,5-1|H 2.4397 -0.8669 -0.6176,5-1|H 0.5776 -2.4598 -0.569,2-1|H -0.9363 -2.049 -0.1229,2-1|H 3.156 1.3395 -0.0366,3-1|H 1.6351 1.7934 0.342,3-1|H -2.1084 1.3607 1.0962,6-1',
  'formic acid 1,2-dihydroxyethyl ester|C3H6O4|23448311|3d|13|12|O -0.7323 0.7326 0.5031|O 0.4351 -1.3279 0.5908|O 2.6839 -0.0509 -0.5162|O -2.3469 -0.4266 -0.685|C 0.3245 -0.0684 -0.0636,0-1,1-1|C 1.6313 0.7029 0.0691,2-1,4-1|C -1.9956 0.4384 0.1017,0-1,3-2|H 0.1378 -0.2539 -1.1294,4-1|H 1.5626 1.6778 -0.4244,5-1|H 1.8737 0.868 1.1246,5-1|H -0.2047 -1.9269 0.17,1-1|H 3.499 0.4688 -0.4114,2-1|H -2.6907 1.1233 0.6113,6-1',
  'formic acid 1,2-dihydroxypropyl ester|C4H8O4|23158934|3d|16|15|O 0.6223 -0.3551 -0.6507|O -2.0375 0.4916 -0.8726|O 0.1589 1.7526 0.332|O 2.6773 -0.2247 0.4071|C -1.5227 0.0214 0.3709,1-1|C -0.0252 0.3423 0.4293,0-1,2-1,4-1|C -1.8306 -1.4669 0.5039,4-1|C 1.9577 -0.5612 -0.5199,0-1,3-2|H -2.039 0.5791 1.1609,4-1|H 0.3684 7.0E-4 1.3954,5-1|H -1.4196 -2.0357 -0.3369,6-1|H -2.9133 -1.6332 0.4917,6-1|H -1.4276 -1.8722 1.4367,6-1|H -2.9928 0.31 -0.8828,1-1|H 1.0103 1.9588 0.7538,2-1|H 2.3154 -1.1008 -1.4102,7-1',
  'formic acid 1,3-dihydroxypropyl ester|C4H8O4|23158919|3d|16|15|O -0.8003 -0.4123 0.6754|O -0.7977 1.8756 0.0649|O 3.3532 -0.5198 -0.0049|O -2.6999 -0.62 -0.6319|C 1.2529 0.6617 0.0273|C -0.255 0.5864 -0.2051,0-1,1-1,4-1|C 1.9613 -0.6566 -0.2601,2-1,4-1|C -2.0146 -0.9151 0.3344,0-1,3-2|H 1.4548 0.9521 1.0671,4-1|H 1.6908 1.463 -0.5812,4-1|H -0.4455 0.3279 -1.2545,5-1|H 1.5779 -1.459 0.3778,6-1|H 1.8281 -0.9447 -1.3077,6-1|H -1.6311 1.9436 -0.4311,1-1|H 3.7655 -1.3776 -0.2044,2-1|H -2.3061 -1.6619 1.0888,7-1',
  'formic acid 1-aminoethyl ester|C3H7NO2|19046923|3d|13|12|O -0.2196 0.6949 0.5004|O -2.0012 -0.3793 -0.5197|N 2.0277 0.6943 -0.2999|C 0.7549 -0.0229 -0.2842,0-1,2-1|C 0.9681 -1.404 0.3266,3-1|C -1.5299 0.417 0.2768,0-1,1-2|H 0.4021 -0.117 -1.3177,3-1|H 1.2792 -1.3289 1.375,4-1|H 1.7254 -1.9722 -0.2238,4-1|H 0.0391 -1.9834 0.3189,4-1|H 1.8732 1.6368 -0.6557,2-1|H 2.3665 0.8045 0.655,2-1|H -2.1366 1.0421 0.95,5-1',
  'formic acid 1-aminopropyl ester|C4H9NO2|21756414|3d|16|15|O -0.3974 0.4127 -0.6701|O -2.3153 0.2985 0.6243|N 0.0108 -1.8793 -0.065|C 1.825 -0.2501 -0.0128|C 0.324 -0.4773 0.209,0-1,2-1,3-1|C 2.2353 1.1934 0.2532,3-1|C -1.6824 0.702 -0.3385,0-1,1-2|H 2.0913 -0.4897 -1.0503,3-1|H 2.4079 -0.9122 0.6389,3-1|H 0.079 -0.2414 1.2523,4-1|H 1.9801 1.4902 1.2754,5-1|H 1.745 1.8843 -0.4396,5-1|H 3.3169 1.3059 0.1275,5-1|H -0.9762 -2.0461 0.1252,2-1|H 0.5307 -2.4782 0.5752,2-1|H -2.0911 1.3857 -1.0984,6-1',
  'formic acid 1-chloroethyl ester|C3H5ClO2|15330927|3d|11|10|Cl 2.3845 -0.5168 0.1367|O -0.1685 -0.8308 -0.3057|O -2.0425 0.3568 0.3615|C 0.7216 0.0989 0.3328,0-1,1-1|C 0.6039 1.4678 -0.317,3-1|C -1.4989 -0.576 -0.2083,1-1,2-2|H 0.5113 0.1388 1.4066,3-1|H -0.3559 1.9488 -0.1127,4-1|H 1.3808 2.1466 0.0515,4-1|H 0.6944 1.3957 -1.4069,4-1|H -2.0439 -1.3692 -0.7429,5-1',
  'formic acid 1-cyanoethyl ester|C4H5NO2|17895808|3d|12|11|O 0.5579 -0.4807 -0.6709|O 2.4053 -0.1111 0.6746|N -2.7325 -0.6148 0.1369|C -0.262 0.2784 0.2131,0-1|C -0.1926 1.7365 -0.2122,3-1|C -1.6419 -0.2198 0.1697,2-3,3-1|C 1.8657 -0.5885 -0.3112,0-1,1-2|H 0.0911 0.1839 1.2479,3-1|H -0.5186 1.8605 -1.2518,4-1|H -0.8252 2.3684 0.4203,4-1|H 0.834 2.1143 -0.158,4-1|H 2.3874 -1.1928 -1.0692,6-1',
  'formic acid 1-hydroperoxyethyl ester|C3H6O4|20822737|3d|13|12|O 0.3836 0.4052 -0.6888|O -1.7986 -0.198 -0.0072|O -2.029 1.2125 0.2631,1-1|O 2.2757 0.2286 0.6365|C -0.4001 -0.4052 0.2091,0-1,1-1|C -0.1104 -1.8742 -0.0632,4-1|C 1.6788 0.631 -0.3495,0-1,3-2|H -0.1715 -0.156 1.2528,4-1|H -0.338 -2.1228 -1.106,5-1|H -0.7312 -2.5173 0.5689,5-1|H 0.9425 -2.1169 0.1074,5-1|H 2.1368 1.2595 -1.1288,6-1|H -2.3697 1.0863 1.1652,2-1',
  'formic acid 1-hydroxyethyl ester|C3H6O3|19915320|3d|12|11|O 0.2129 0.7078 -0.4735|O -0.9716 -1.3444 -0.341|O 2.0025 -0.3979 0.4937|C -0.7285 -0.0836 0.2721,0-1,1-1|C -2.0412 0.6804 0.3071,3-1|C 1.526 0.4377 -0.2583,0-1,2-2|H -0.3814 -0.2391 1.301,3-1|H -2.4202 0.8437 -0.7083,4-1|H -2.806 0.1215 0.8556,4-1|H -1.9102 1.6637 0.7697,4-1|H -0.2764 -1.9501 -0.0328,1-1|H 2.1276 1.1109 -0.8882,5-1',
  'formic acid 1-hydroxypropyl ester|C4H8O3|20261932|3d|15|14|O -0.3996 0.4253 0.6689|O 0.015 -1.8295 0.0754|O -2.3126 0.2734 -0.6263|C 1.8123 -0.2642 0.0146|C 0.3133 -0.4654 -0.2078,0-1,1-1,3-1|C 2.2586 1.1641 -0.2576,3-1|C -1.6869 0.6964 0.3329,0-1,2-2|H 2.0669 -0.5201 1.0508,3-1|H 2.3751 -0.9582 -0.621,3-1|H 0.073 -0.254 -1.2577,4-1|H 2.0178 1.4601 -1.2835,5-1|H 1.7799 1.8712 0.4269,5-1|H 3.3417 1.2516 -0.1251,5-1|H -0.7947 -2.0518 -0.4146,1-1|H -2.105 1.3842 1.0839,6-1',
  'formic acid 1-isocyanatoethyl ester|C4H5NO3|18366162|3d|13|12|O -1.5958 0.3862 -0.1234|O -1.0841 -1.8477 0.2084|O 2.558 -0.8577 0.3222|N 0.8212 0.3807 -0.6643|C -0.2581 0.7975 0.2535,0-1,3-1|C -0.2794 2.3258 0.27,4-1|C -1.8497 -0.947 -0.0964,0-1,1-2|C 1.6879 -0.2378 -0.1701,2-2,3-2|H -0.0872 0.4536 1.285,4-1|H -0.5 2.7224 -0.7276,5-1|H 0.6824 2.7341 0.5965,5-1|H -1.0641 2.6934 0.94,5-1|H -2.8944 -1.1081 -0.4038,6-1',
  'formic acid 1-methoxyethyl ester|C4H8O3|21596795|3d|15|14|O -1.7631 0.1524 0.1532|O 0.4711 -0.3791 0.7453|O 2.2828 -0.2725 -0.6946|C -0.3801 0.3447 -0.1663,0-1,1-1|C -0.0914 1.8335 -0.0262,3-1|C -2.2696 -1.0713 -0.3629,0-1|C 1.7503 -0.6075 0.3516,1-1,2-2|H -0.1935 0.0299 -1.2015,3-1|H -0.2608 2.1613 1.0059,4-1|H -0.7557 2.4207 -0.6684,4-1|H 0.9466 2.0708 -0.277,4-1|H -3.3131 -1.17 -0.0522,5-1|H -1.7043 -1.9199 0.034,5-1|H -2.2307 -1.0701 -1.4564,5-1|H 2.2645 -1.1648 1.1498,6-1',
  'formic acid 2,2-dichloroethyl ester|C3H4Cl2O2|23000143|3d|11|10|Cl -2.04 -1.4579 0.2804|Cl -2.0415 1.4574 0.2801|O 0.685 4.0E-4 0.5767|O 2.7706 0 -0.4286|C 0.0488 -1.0E-4 -0.6952,2-1|C -1.4696 -1.0E-4 -0.5681,0-1,1-1,4-1|C 2.0467 4.0E-4 0.5547,2-1,3-2|H 0.3685 -0.8876 -1.2561,4-1|H 0.3683 0.887 -1.2567,4-1|H -1.9293 -5.0E-4 -1.5605,5-1|H 2.4126 9.0E-4 1.5929,6-1',
  'formic acid 2-(methyleneamino)ethyl ester|C4H7NO2|20522160|3d|14|13|O -0.849 0.4344 -0.4202|O -2.9146 -0.1839 0.4231|N 1.8742 0.3367 0.3199|C -0.2706 -0.7758 0.0514,0-1|C 1.203 -0.8033 -0.3105,2-1,3-1|C -2.1769 0.5931 -0.1626,0-1,1-2|C 3.1338 0.3987 0.099,2-2|H -0.3902 -0.8347 1.1399,3-1|H -0.7777 -1.6298 -0.412,3-1|H 1.3102 -0.7315 -1.3998,4-1|H 1.6454 -1.7473 0.0284,4-1|H -2.4995 1.5614 -0.5754,5-1|H 3.7294 1.2189 0.529,6-1|H 3.6784 -0.3392 -0.5141,6-1',
  'formic acid 2-aminoethyl ester|C3H7NO2|21258280|3d|13|12|O 0.6454 0.7861 -0.0023|O 2.3022 -0.831 0.0013|N -2.7901 -0.5307 -0.0054|C -1.7242 0.4601 0.0049,2-1|C -0.3627 -0.2162 0.0048,0-1,3-1|C 1.9294 0.3317 -0.0033,0-1,1-2|H -1.8206 1.1075 0.8841,3-1|H -1.8163 1.1115 -0.8715,3-1|H -0.2532 -0.8472 -0.8859,4-1|H -0.2483 -0.8399 0.9001,4-1|H -3.6919 -0.0587 0.0467,2-1|H -2.7251 -1.115 0.8272,2-1|H 2.6069 1.1993 -0.0095,5-1',
  'formic acid 2-chloroethyl ester|C3H5ClO2|246748|3d|11|10|Cl -2.5298 -0.7429 0.3866|O 0.3852 -0.4148 -0.4576|O 2.4131 0.2462 0.443|C -0.2573 0.7245 0.0978,1-1|C -1.7306 0.7099 -0.2662,0-1,3-1|C 1.7193 -0.5229 -0.2036,1-1,2-2|H 0.2036 1.6332 -0.3066,3-1|H -0.1357 0.7233 1.1878,3-1|H -2.2439 1.5881 0.1349,4-1|H -1.8627 0.681 -1.3517,4-1|H 2.0933 -1.4396 -0.6846,5-1',
  'formic acid 2-formamidoethyl ester|C4H7NO3|19762762|3d|15|14|O -1.351 0.5823 -0.3717|O 2.7722 -1.1246 0.2501|O -3.0145 -0.9274 0.1885|N 1.5117 0.7191 -0.4455|C 0.7414 0.9321 0.7501,3-1|C -0.5571 0.1465 0.7243,0-1,4-1|C 2.4497 -0.2849 -0.5804,1-2,3-1|C -2.5524 -0.0431 -0.5153,0-1,2-2|H 0.5354 2.0062 0.8023,4-1|H 1.3394 0.6448 1.6211,4-1|H -1.1032 0.3167 1.6593,5-1|H -0.3508 -0.9256 0.6209,5-1|H 1.3489 1.3364 -1.2357,3-1|H 2.9091 -0.2524 -1.5821,6-1|H -3.0645 0.3817 -1.3924,7-1',
  'formic acid 2-formyloxyethyl ester|C4H6O4|12376|3d|14|13|O 1.6352 0.7926 -0.0037|O -1.6352 -0.7926 -0.0037|O 3.4069 -0.6978 0.0019|O -3.4069 0.6978 0.0019|C 0.7038 -0.2824 0.0067,0-1|C -0.7038 0.2824 0.0066,1-1,4-1|C 2.9488 0.434 -0.0049,0-1,2-2|C -2.9488 -0.4341 -0.0048,1-1,3-2|H 0.851 -0.916 -0.8765,4-1|H 0.8557 -0.9045 0.8972,4-1|H -0.851 0.9161 -0.8765,5-1|H -0.8557 0.9045 0.8972,5-1|H 3.5606 1.3492 -0.0132,6-1|H -3.5606 -1.3492 -0.0132,7-1',
  'formic acid 2-guanidinoethyl ester|C4H9N3O2|17846643|3d|18|17|O -1.6967 0.2433 -0.547|O -3.7949 0.1106 0.4225|N 1.0133 0.2363 0.2301|N 3.073 1.3105 0.191|N 3.0498 -0.9086 -0.329|C 0.2668 -1.0014 0.0443,2-1|C -1.1995 -0.7478 0.3427,0-1,5-1|C 2.2974 0.1857 0.0359,2-2,3-1,4-1|C -3.0093 0.5714 -0.3906,0-1,1-2|H 0.364 -1.3398 -0.9944,5-1|H 0.6352 -1.7862 0.715,5-1|H -1.317 -0.3992 1.3759,6-1|H -1.7664 -1.6766 0.2111,6-1|H 2.661 2.1977 0.4589,3-1|H 4.0761 1.2874 0.044,3-1|H 2.6366 -1.8206 -0.4874,4-1|H 4.0536 -0.8343 -0.4538,4-1|H -3.2673 1.3424 -1.1329,8-1',
  'formic acid 2-hydroxyethyl ester|C3H6O3|69404|3d|12|11|O -0.6383 0.7901 0.0028|O 2.7439 -0.5402 0.0063|O -2.2906 -0.8316 -0.0016|C 0.3727 -0.2105 -0.0056,0-1|C 1.7329 0.4603 -0.0057,1-1,3-1|C -1.9205 0.332 0.0038,0-1,2-2|H 0.2711 -0.852 0.8783,3-1|H 0.2695 -0.8438 -0.8953,3-1|H 1.858 1.1109 0.8661,4-1|H 1.8612 1.0813 -0.8979,4-1|H 2.6346 -1.0572 0.8226,1-1|H -2.6007 1.1976 0.0106,5-1',
  'formic acid 2-hydroxypropyl ester|C4H8O3|6454823|3d|15|14|O -1.7322 1.1934 0.4322|O 0.866 0.6108 -0.3453|O 2.6617 -0.6807 0.3385|C -1.4587 0.018 -0.329,0-1|C -0.0393 -0.4367 -0.0139,1-1,3-1|C -2.4788 -1.0508 0.0329,3-1|C 2.1812 0.3459 -0.1156,1-1,2-2|H -1.5388 0.2889 -1.3875,3-1|H 0.0569 -0.6524 1.0574,4-1|H 0.2085 -1.3352 -0.5909,4-1|H -3.4935 -0.7014 -0.1864,5-1|H -2.3014 -1.9747 -0.5258,5-1|H -2.4494 -1.2757 1.1048,5-1|H -2.6342 1.482 0.2114,0-1|H 2.7715 1.2271 -0.4103,6-1',
  'formic acid 2-isocyanatoethyl ester|C4H5NO3|23453464|3d|13|12|O -1.3407 0.4358 -0.4155|O -3.4341 -0.1123 0.4076|O 3.6885 0.2529 -0.0504|N 1.3717 0.2255 0.3406|C -0.8122 -0.8009 0.0455,0-1|C 0.6617 -0.8806 -0.3074,3-1,4-1|C -2.6633 0.6424 -0.1644,0-1,1-2|C 2.5284 0.2371 0.1439,2-2,3-2|H -0.9415 -0.8679 1.1325,4-1|H -1.3486 -1.6295 -0.431,4-1|H 0.775 -0.807 -1.3973,5-1|H 1.0608 -1.8493 0.02,5-1|H -2.9457 1.627 -0.5678,6-1',
  'formic acid 2-ketoethyl ester|C3H4O3|18718394|3d|10|9|O -0.3367 0.5685 -0.0016|O 2.3786 0.5365 0.0020|O -2.4269 -0.4277 0.0016|C 0.2952 -0.692 0,0-1|C 1.7935 -0.5414 -0.0014,1-2,3-1|C -1.7037 0.5562 -6.0E-4,0-1,2-2|H 0.0168 -1.2569 -0.896,3-1|H 0.018 -1.2547 0.8978,3-1|H 2.3601 -1.4883 -0.0042,4-1|H -2.0633 1.5966 -0.0019,5-1',
  'formic acid 2-ketovinyl ester|C3H2O3|20062368|3d|8|7|O -0.5329 -0.802 0.0697|O -2.2809 0.7353 -0.1033|O 2.7179 0.0801 -0.2458|C 0.3318 0.2298 0.3757,0-1|C -1.8177 -0.3943 -0.1463,0-1,1-2|C 1.5819 0.1512 0.05,2-2,3-2|H -0.048 0.9343 1.1018,3-1|H -2.4186 -1.2876 -0.3805,4-1',
  'formic acid 2-methoxyethyl ester|C4H8O3|12356|3d|15|14|O -2.1643 0.5526 0.0119|O 1.2132 -0.7897 0.0032|O 2.8713 0.8261 -0.0041|C -1.1568 -0.4515 -0.0016,0-1|C 0.2057 0.2145 -0.0038,1-1,3-1|C -3.4662 -0.0159 -0.0078,0-1|C 2.4971 -0.3362 0.0022,1-1,2-2|H -1.2567 -1.097 0.8794,3-1|H -1.2641 -1.084 -0.8912,3-1|H 0.3082 0.8561 0.8799,4-1|H 0.3099 0.8469 -0.8939,4-1|H -3.6149 -0.6027 -0.9194,5-1|H -4.1972 0.7969 0.0067,5-1|H -3.6242 -0.6434 0.8747,5-1|H 3.1741 -1.2042 0.0081,6-1',
  'formic acid 2-nitropropyl ester|C4H7NO4|22370911|3d|16|15|O -1.2586 0.4577 0.5181|O 1.9732 1.404 0.6296|O 1.5684 0.5451 -1.3586|O -3.2134 -0.2607 -0.4931|N 1.5183 0.5287 -0.1204,1-1,2-2|C 0.8791 -0.6479 0.5146,4-1|C -0.5684 -0.6961 0.0496,0-1,5-1|C 1.6733 -1.87 0.0904,5-1|C -2.5718 0.5392 0.1698,0-1,3-2|H 0.9362 -0.5001 1.5992,5-1|H -1.0511 -1.5874 0.4695,6-1|H -0.6449 -0.7504 -1.044,6-1|H 1.6247 -2.0469 -0.9903,7-1|H 1.2832 -2.7658 0.5858,7-1|H 2.73 -1.7731 0.3645,7-1|H -2.9869 1.4686 0.5889,8-1',
  'formic acid 3-hydroxypropyl ester|C4H8O3|12387217|3d|15|14|O -1.2406 0.7903 0.0018|O 3.5065 0.0742 0.0101|O -2.9016 -0.8225 0.0020|C 1.1409 0.4328 -0.0109|C -0.2352 -0.2143 -0.0076,0-1,3-1|C 2.2558 -0.5999 -0.0010,1-1,3-1|C -2.5259 0.3393 0.0057,0-1,2-2|H 1.2415 1.1025 0.8527,3-1|H 1.2442 1.0904 -0.8835,3-1|H -0.3467 -0.8452 0.8824,4-1|H -0.3543 -0.8382 -0.9016,4-1|H 2.1945 -1.2329 0.89,5-1|H 2.2093 -1.2337 -0.8924,5-1|H 4.1986 -0.6088 0.0162,1-1|H -3.2011 1.2087 0.0129,6-1',
  'formic acid 3-ketopropyl ester|C4H6O3|14866914|3d|13|12|O 0.6536 0.1267 -0.5954|O -1.8291 1.2304 0.2834|O 2.682 0.0315 0.5168|C -1.3406 -1.1185 -0.107|C 0.1025 -0.8463 0.2827,0-1,3-1|C -2.2191 0.1087 -0.0219,1-2,3-1|C 1.9507 0.4674 -0.3586,0-1,2-2|H -1.392 -1.4699 -1.1433,3-1|H -1.7701 -1.8852 0.5454,3-1|H 0.1501 -0.4745 1.3132,4-1|H 0.681 -1.7745 0.21,4-1|H -3.2806 -0.0637 -0.2704,5-1|H 2.2544 1.2222 -1.1001,6-1',
  'formic acid [(2E)-2-hydrazonoethyl] ester|C3H6N2O2|19858243|3d|13|12|O 1.0453 -0.7078 -0.0074|O 2.934 0.6294 -0.0821|N -2.1027 0.3693 -0.3588|N -3.3086 -0.1698 -0.0991,2-1|C 0.2334 0.4106 0.2897,0-1|C -1.1788 -0.0777 0.4257,2-2,4-1|C 2.3774 -0.454 -0.168,0-1,1-2|H 0.5333 0.8478 1.2477,4-1|H 0.2984 1.158 -0.5081,4-1|H -1.373 -0.8168 1.226,5-1|H 2.8896 -1.402 -0.3933,6-1|H -3.2476 -1.1831 -0.0067,3-1|H -3.94 0.0284 -0.873,3-1',
  'formic acid [(E)-aminomethyleneamino] ester|C2H4N2O2|23295670|3d|10|9|O -0.5694 -0.4292 0|O -2.8241 -0.1075 0|N 2.9107 0.1081 0|N 0.552 0.4113 0,0-1|C 1.6163 -0.3212 0,2-1,3-2|C -1.6854 0.3386 0,0-1,1-2|H 1.5588 -1.4239 -1.0E-4,4-1|H 3.6872 -0.5447 9.0E-4,2-1|H 3.1363 1.0969 6.0E-4,2-1|H -1.4672 1.4185 0,5-1',
  'formic acid [(E)-ethylideneamino] ester|C3H5NO2|21614605|3d|11|10|O 0.5914 -0.4462 0|O 2.8371 -0.0658 1.0E-4|N -0.5511 0.365 -1.0E-4,0-1|C -2.97 0.1917 2.0E-4|C -1.5944 -0.3951 -1.0E-4,2-2,3-1|C 1.6871 0.3504 -1.0E-4,0-1,1-2|H -3.5029 -0.1569 0.8885,3-1|H -3.5037 -0.1577 -0.8874,3-1|H -2.931 1.2836 -3.0E-4,3-1|H -1.5201 -1.497 0,4-1|H 1.4409 1.4243 0,5-1',
  'formic acid [(E)-prop-1-enyl] ester|C4H6O2|19881282|3d|12|11|O 0.7029 0.8846 0.0475|O 2.128 -0.9622 -0.0345|C -1.5984 0.3429 -0.1854|C -2.7738 -0.5546 0.011,2-1|C -0.3643 0.051 0.235,0-1,2-2|C 1.9055 0.2383 -0.0736,0-1,1-2|H -1.7729 1.2755 -0.7153,2-1|H -3.1983 -0.8307 -0.9591,3-1|H -2.5091 -1.4746 0.5419,3-1|H -3.5453 -0.0372 0.5892,3-1|H -0.1422 -0.8538 0.7839,4-1|H 2.6856 1.0023 -0.2195,5-1',
  'formic acid [2-keto-2-(methylamino)ethyl] ester|C4H7NO3|21258259|3d|15|14|O 1.3713 0.6604 0.0051|O -1.2114 1.4194 -0.0041|O 3.0892 -0.8918 -0.0032|N -1.9597 -0.7829 0.0010|C 0.4049 -0.3688 -0.0046,0-1|C -0.9935 0.2109 -0.0029,1-2,3-1,4-1|C -3.3776 -0.5046 0.0040,3-1|C 2.6768 0.2575 0.0046,0-1,2-2|H 0.5208 -0.9958 0.8874,4-1|H 0.5234 -0.9821 -0.9056,4-1|H -1.6708 -1.7566 0.0204,3-1|H -3.773 -0.7608 0.99,6-1|H -3.8518 -1.1353 -0.7518,6-1|H -3.5758 0.5479 -0.2116,6-1|H 3.3191 1.1514 0.0129,7-1',
  'formic acid acetamido ester|C3H5NO3|23539845|3d|12|11|O 0.8434 -0.7654 -0.0297|O -1.8337 -1.1559 0.0193|O 2.565 0.7845 0.0241|N -0.051 0.3185 0.0202,0-1|C -1.3816 -0.0133 0.0142,1-2,3-1|C -2.2826 1.1912 -0.0276,4-1|C 2.1404 -0.3596 -0.0205,0-1,2-2|H -2.5815 1.378 -1.0625,5-1|H -3.1712 0.9986 0.58,5-1|H -1.7814 2.0799 0.3665,5-1|H 0.3337 1.2571 0.0111,3-1|H 2.7838 -1.2521 -0.061,6-1',
  'formic acid acetamidomethyl ester|C4H7NO3|22160453|3d|15|14|O 1.2507 -0.3369 -0.6445|O -1.6645 1.3944 0.0030|O 3.1628 0.3373 0.4727|N -0.842 -0.7605 0.307|C 0.5294 -0.3944 0.5914,0-1,3-1|C -1.8243 0.1771 0.0359,1-2,3-1|C -3.1622 -0.4605 -0.2239,5-1|C 2.5501 0.0434 -0.5416,0-1,2-2|H 0.5539 0.5806 1.0897,4-1|H 0.9544 -1.1704 1.2357,4-1|H -1.0755 -1.7488 0.2852,3-1|H -3.4685 -1.0497 0.6451,6-1|H -3.0986 -1.1097 -1.1016,6-1|H -3.9112 0.3145 -0.4085,6-1|H 2.9923 0.0492 -1.5497,7-1',
  'formic acid acetonyl ester|C4H6O3|10920454|3d|13|12|O -0.8561 0.6661 -0.0047|O 1.7777 1.197 0.0038|O -2.7049 -0.7279 0.0038|C 0.0153 -0.4448 0.0034,0-1|C 1.4597 0.0087 0.0011,1-2,3-1|C 2.5004 -1.0794 -0.0039,4-1|C -2.1922 0.3802 -0.0035,0-1,2-2|H -0.1522 -1.0414 0.9067,3-1|H -0.1515 -1.0531 -0.8922,3-1|H 3.4993 -0.6346 -0.0041,5-1|H 2.3889 -1.6971 0.8906,5-1|H 2.3861 -1.6914 -0.902,5-1|H -2.7527 1.3276 -0.0102,6-1',
  'formic acid acetoxy ester|C3H4O4|22388708|3d|11|10|O 0.289 0.6384 -0.1386|O -0.8181 -0.3074 -0.2207,0-1|O 1.5009 -1.3228 0.06|O -3.0643 -0.1041 0.11|C 2.6094 0.814 0.0986|C 1.427 -0.1025 0.0076,0-1,2-2,4-1|C -1.9439 0.3844 0.0831,1-1,3-2|H 2.6931 1.4037 -0.8177,4-1|H 2.5066 1.4667 0.9691,4-1|H 3.5205 0.22 0.2145,4-1|H -1.7433 1.4437 0.3061,6-1',
  'formic acid acryloyloxy ester|C4H4O4|21418582|3d|12|11|O 0.1625 0.5912 0.1735|O 1.3055 -0.3141 0.2179,0-1|O -0.9889 -1.406 -0.0319|O 3.5352 -0.0224 -0.1554|C -0.9471 -0.188 0.0394,0-1,2-2|C -2.1183 0.7117 -0.0076,4-1|C -3.3473 0.2041 -0.1378,5-2|C 2.3984 0.4235 -0.098,1-1,3-2|H -1.9662 1.7828 0.0645,5-1|H -4.2068 0.8654 -0.1723,6-1|H -3.5331 -0.8617 -0.2125,6-1|H 2.1542 1.4778 -0.3003,7-1',
  'formic acid allyl ester|C4H6O2|61278|3d|12|11|O -0.5446 -0.7262 -0.0365|O -2.3698 0.6982 -0.0335|C 0.3262 0.3536 0.2696,0-1|C 1.7215 -0.168 0.3663,2-1|C 2.7299 0.248 -0.4076,3-2|C -1.8633 -0.4058 -0.1582,0-1,1-2|H 0.2427 1.1242 -0.5063,2-1|H 0.0428 0.7912 1.2339,2-1|H 1.9203 -0.928 1.1174,3-1|H 3.7235 -0.1694 -0.2862,4-1|H 2.5856 1.0052 -1.1702,4-1|H -2.4252 -1.3225 -0.3942,5-1',
  'formic acid amino ester|CH3NO2|11446286|3d|7|6|O -0.5074 0.5295 0|O 1.7133 0.0265 0|N -1.7479 -0.2291 0,0-1|C 0.542 -0.3268 0,0-1,1-2|H -2.2099 0.168 -0.8168,2-1|H -2.2099 0.1681 0.8168,2-1|H 0.2417 -1.3868 1.0E-4,3-1',
  'formic acid aminomethyl ester|C2H5NO2|22323463|3d|10|9|O -0.0261 -0.7055 0.0027|O 1.8677 0.6264 -0.0024|N -2.2795 0.0831 -0.0055|C -0.8717 0.4555 0.0068,0-1,2-1|C 1.3096 -0.4595 -0.0016,0-1,1-2|H -0.6665 1.0413 0.9092,3-1|H -0.6508 1.0649 -0.8767,3-1|H -2.8518 0.9252 -0.0493,2-1|H -2.4796 -0.4424 -0.8553,2-1|H 1.8412 -1.4235 -0.0043,4-1',
  'formic acid azidomethyl ester|C2H3N3O2|23125387|3d|10|9|O -0.9276 0.9468 -0.3084|O -2.2483 -0.7538 0.5423|N 0.8394 -0.8129 -0.3766|N 1.78 -0.1906 0.1509,2-2|N 2.6393 0.3846 0.6322,3-2|C -0.1561 0.0060 -1.0852,0-1,2-1|C -1.9266 0.4199 0.4449,0-1,1-2|H 0.349 0.5901 -1.8644,5-1|H -0.8442 -0.6619 -1.6179,5-1|H -2.4282 1.2403 0.9808,6-1',
  'formic acid carbamoyl ester|C2H3NO3|18763820|3d|9|8|O 0.0994 0.9295 -3.0E-4|O -0.5112 -1.3039 -1.0E-4|O 1.8561 -0.5167 3.0E-4|N -2.0753 0.3736 5.0E-4|C -0.7887 -0.1091 -4.0E-4,0-1,1-2,3-1|C 1.4197 0.6266 1.0E-4,0-1,2-2|H -2.8741 -0.2516 9.0E-4,3-1|H -2.2659 1.37 7.0E-4,3-1|H 2.0232 1.5457 1.0E-4,5-1',
  'formic acid carbamoyloxy ester|C2H3NO4|20522341|3d|10|9|O -0.2954 -0.6549 0.1347|O 0.8002 0.3045 0.2217,0-1|O -1.5149 1.293 -0.056|O 3.0491 0.1299 -0.1072|N -2.5283 -0.7696 -0.0995|C -1.4453 0.0693 -0.0101,0-1,2-2,4-1|C 1.9347 -0.3721 -0.0836,1-1,3-2|H -3.4693 -0.4075 -0.2112,4-1|H -2.4212 -1.7775 -0.0568,4-1|H 1.7472 -1.4328 -0.3114,6-1',
  'formic acid carbethoxy ester|C4H6O4|20063912|3d|14|13|O -1.097 0.4667 -8.0E-4|O 1.051 0.9496 -7.0E-4|O 0.4055 -1.2758 -0.0010|O 2.7899 -0.5181 0.0015|C -2.1811 -0.4682 6.0E-4,0-1|C -3.4892 0.2937 0.0012,4-1|C 0.1535 -0.0784 -0.0015,0-1,1-1,2-2|C 2.3674 0.6304 7.0E-4,1-1,3-2|H -2.1205 -1.0989 -0.8934,4-1|H -2.119 -1.0978 0.8952,4-1|H -3.5567 0.943 0.8804,5-1|H -3.558 0.942 -0.8787,5-1|H -4.3412 -0.3919 0.0022,5-1|H 2.9821 1.5421 0.0013,7-1',
  'formic acid carboxy ester|C2H2O4|19827745|3d|8|7|O 0.0957 0.9266 3.0E-4|O -2.0441 0.3915 -5.0E-4|O -0.5363 -1.3097 2.0E-4|O 1.8529 -0.5193 -3.0E-4|C -0.784 -0.1127 3.0E-4,0-1,1-1,2-2|C 1.4158 0.6237 0,0-1,3-2|H 2.0191 1.543 0,5-1|H -2.7219 -0.3176 -8.0E-4,1-1',
  'formic acid chloro ester|CHClO2|22382373|3d|5|4|Cl -1.9418 0.2108 0|O -0.4391 -0.5295 0,0-1|O 1.7771 -0.0134 0|C 0.6038 0.3322 0,1-1,2-2|H 0.2954 1.3889 0,3-1',
  'formic acid chloromethyl ester|C2H3ClO2|17803410|3d|8|7|Cl 2.503 0.0443 0.0126|O -0.0064 -0.6768 -0.0075|O -1.94 0.5957 0.0072|C 0.792 0.5092 -0.016,0-1,1-1|C -1.3487 -0.4724 0.0037,1-1,2-2|H 0.5881 1.1143 0.8725,3-1|H 0.609 1.084 -0.9289,3-1|H -1.8504 -1.4524 0.0094,4-1',
  'formic acid cyano ester|C2HNO2|11309471|3d|6|5|O 0.1191 -0.9459 0|O 1.4376 0.9127 0|N -1.9077 0.5041 0|C 1.3119 -0.3038 0,0-1,1-2|C -0.961 -0.1672 0,0-1,2-3|H 2.1355 -1.0328 0,3-1',
  'formic acid cyanomethyl ester|C3H3NO2|4205685|3d|9|8|O 0.5128 -0.6831 0|O 2.4525 0.5808 0|N -2.8349 -0.0925 0|C -0.2814 0.5074 0,0-1|C 1.8562 -0.4847 0,0-1,1-2|C -1.7052 0.1722 0,2-3,3-1|H -0.0417 1.099 -0.8909,3-1|H -0.0417 1.099 0.891,3-1|H 2.3535 -1.4669 0,4-1',
  'formic acid dichloromethoxy ester|C2H2Cl2O3|23572280|3d|9|8|Cl -1.6205 -1.6837 -0.1641|Cl -2.7977 0.9752 -0.0995|O -0.2352 0.5445 -0.2827|O 0.9111 0.0789 0.4914,2-1|O 3.1325 -0.1079 0.0172|C -1.3856 -0.0028 0.3513,0-1,1-1,2-1|C 1.9954 0.1956 -0.3135,3-1,4-2|H -1.2878 0.0315 1.4412,5-1|H 1.7442 0.5958 -1.3079,6-1',
  'formic acid dichloromethyl ester|C2H2Cl2O2|23163846|3d|8|7|Cl -2.2447 0.846 -0.2498|Cl -0.9142 -1.6895 0.2585|O 0.2373 0.665 0.5447|O 2.0582 -0.2549 -0.5537|C -0.6938 -0.0205 -0.3045,0-1,1-1,2-1|C 1.5572 0.454 0.3048,2-1,3-2|H -0.3526 -0.0297 -1.3449,4-1|H 2.1398 1.0418 1.0308,5-1',
  'formic acid dimethylamino ester|C3H7NO2|20564168|3d|13|12|O -0.2654 -0.4148 -0.3384|O -2.5075 -0.0912 -0.0941|N 0.9395 0.0109 0.3644,0-1|C 1.9641 -0.9461 -0.044,2-1|C 1.2274 1.3407 -0.166,2-1|C -1.3582 0.1005 0.2782,0-1,1-2|H 1.7107 -1.9462 0.3238,3-1|H 2.933 -0.6799 0.3919,3-1|H 2.0761 -1.0001 -1.1331,3-1|H 0.4762 2.0711 0.1524,4-1|H 1.2731 1.3519 -1.2615,4-1|H 2.1884 1.701 0.2184,4-1|H -1.1227 0.6891 1.1788,5-1',
  'formic acid dimethylphosphino ester|C3H7O2P|20467028|3d|13|12|P 0.9934 -0.0042 0.6139|O -0.3802 -0.2826 -0.1964,0-1|O -2.6476 -0.0919 -0.2512|C 2.0689 -1.2319 -0.2264,0-1|C 1.5424 1.5202 -0.2521,0-1|C -1.577 0.0905 0.3122,1-1,2-2|H 1.7773 -2.2475 0.0566,3-1|H 3.1135 -1.0861 0.0638,3-1|H 2.001 -1.1496 -1.3154,3-1|H 0.8964 2.3615 0.0155,4-1|H 1.5115 1.3994 -1.339,4-1|H 2.5665 1.7743 0.036,4-1|H -1.4993 0.5819 1.2953,5-1',
  'formic acid ethoxy ester|C3H6O3|20400263|3d|12|11|O 0.5645 -0.3672 0.1773|O -0.626 0.4751 0.1553,0-1|O -2.844 0.025 -0.1146|C 1.6506 0.5072 -0.0898,0-1|C 2.9376 -0.2897 -0.0858,3-1|C -1.6828 -0.3504 -0.0425,1-1,2-2|H 1.5049 0.9797 -1.0672,3-1|H 1.6887 1.2853 0.6802,3-1|H 3.0845 -0.7804 0.8821,4-1|H 2.9036 -1.0813 -0.8416,4-1|H 3.7973 0.3552 -0.2886,4-1|H -1.3847 -1.4063 -0.1334,5-1',
  'formic acid ethoxymethyl ester|C4H8O3|21596794|3d|15|14|O 0.8296 0.0812 -0.7009|O -1.082 0.7725 0.5733|O -2.1374 -1.0521 -0.3854|C 1.7399 0.2346 0.3798,0-1|C 2.883 -0.7422 0.2041,3-1|C -0.2791 0.9734 -0.6028,0-1,1-1|C -1.9541 -0.2675 0.5319,1-1,2-2|H 2.1278 1.2592 0.3937,3-1|H 1.2353 0.0326 1.3307,3-1|H 2.51 -1.7713 0.1772,4-1|H 3.3985 -0.5657 -0.7457,4-1|H 3.6054 -0.6498 1.02,4-1|H 0.0832 2.0076 -0.5897,5-1|H -0.8943 0.8632 -1.5031,5-1|H -2.497 -0.3045 1.489,6-1',
  'formic acid ethyl ester|C3H6O2|8025|3d|11|10|O 0.0372 0.6851 0|O -1.8828 -0.6087 0|C 0.849 -0.4796 0,0-1|C 2.3051 -0.0655 0,2-1|C -1.3085 0.4687 0,0-1,1-2|H 0.6366 -1.078 0.8932,2-1|H 0.6366 -1.078 -0.8931,2-1|H 2.9605 -0.941 0,3-1|H 2.5323 0.5459 -0.8796,3-1|H 2.5323 0.5459 0.8795,3-1|H -1.8192 1.4439 0,4-1',
  'formic acid ethylamino ester|C3H7NO2|18006099|3d|13|12|O 0.6272 -0.4201 0.1176|O 2.8717 -0.0864 -0.0776|N -0.5581 0.4241 0.1161,0-1|C -1.6711 -0.5027 -0.0471,2-1|C -2.9998 0.2334 -0.0685,3-1|C 1.7301 0.3516 -0.0405,0-1,1-2|H -1.5596 -1.0507 -0.9899,3-1|H -1.6776 -1.2379 0.7663,3-1|H -3.167 0.7746 0.8688,4-1|H -3.0393 0.9542 -0.8921,4-1|H -3.8233 -0.4758 -0.2007,4-1|H -0.5615 0.7641 1.0786,2-1|H 1.5026 1.4253 -0.136,5-1',
  'formic acid ethynyl ester|C3H2O2|23158935|3d|7|6|O -0.1363 -0.9531 0|O -1.4265 0.9249 0|C -1.3186 -0.2933 1.0E-4,0-1,1-2|C 0.9509 -0.1858 -1.0E-4,0-1|C 1.9305 0.5073 1.0E-4,3-3|H -2.1533 -1.0096 6.0E-4,2-1|H 2.7997 1.1227 3.0E-4,4-1',
  'formic acid formyl ester|C2H2O3|9548680|3d|7|6|O 0 -1.0537 0|O -1.2087 0.8746 0|O 1.2086 0.8747 0|C -1.156 -0.3479 0,0-1,1-2|C 1.1562 -0.3478 0,0-1,2-2|H -2.0195 -1.0286 0,3-1|H 2.0196 -1.0285 0,4-1',
  'formic acid formyloxy ester|C2H2O4|21525883|3d|8|7|O -0.5765 0.4466 0.1717|O 0.5765 -0.4468 0.1716,0-1|O -2.8111 0.1019 -0.1178|O 2.8111 -0.1016 -0.1178|C -1.6676 -0.326 -0.0539,0-1,2-2|C 1.6676 0.3259 -0.0538,1-1,3-2|H -1.4154 -1.3907 -0.1752,4-1|H 1.4152 1.3907 -0.175,5-1',
  'formic acid formyloxymethyl ester|C3H4O4|19017369|3d|11|10|O 0.8014 -1.0258 -0.0991|O -0.6819 0.836 -0.4238|O 2.1497 0.8179 0.282|O -2.294 -0.5462 0.4994|C -0.0122 -0.2852 -1.0236,0-1,1-1|C 1.8324 -0.3467 0.4661,0-1,2-2|C -1.7952 0.55 0.299,1-1,3-2|H 0.6171 0.0892 -1.839,4-1|H -0.7402 -0.9722 -1.4702,4-1|H 2.3657 -1.0276 1.1471,5-1|H -2.202 1.4918 0.6984,6-1',
  'formic acid glyceryl ester|C4H8O4|13296868|3d|16|15|O -1.1034 -1.364 -0.5866|O 1.54 -0.843 0.2408|O -2.9691 0.7114 -0.3978|O 2.3568 1.2496 -0.3193|C -0.7246 -0.0778 -0.0909,0-1|C 0.4227 -0.2532 0.8974,1-1,4-1|C -1.9434 0.5466 0.5757,2-1,4-1|C 2.421 0.0303 -0.3194,1-1,3-2|H -0.4057 0.5098 -0.9588,4-1|H 0.1317 -0.9494 1.6923,5-1|H 0.6932 0.6938 1.3796,5-1|H -1.713 1.5246 1.0093,6-1|H -2.3431 -0.1043 1.3598,6-1|H -1.8425 -1.2315 -1.2049,0-1|H -2.628 1.3104 -1.0837,2-1|H 3.2311 -0.546 -0.792,7-1',
  'formic acid guanidinooxy ester|C2H5N3O3|23570365|3d|13|12|O 0.2192 0.7498 -0.2007|O 1.5847 0.5041 -0.637,0-1|O 3.3624 -0.5383 0.3359|N -2.8425 -1.0527 -0.0151|N -2.1578 1.0616 0.5185|N -0.5697 -0.3934 -0.3815,0-1|C -1.7937 -0.1625 0.0131,3-1,4-1,5-2|C 2.1974 -0.1686 0.3668,1-1,2-2|H -2.7191 -1.9969 -0.3642,3-1|H -3.7666 -0.7929 0.312,3-1|H -1.4868 1.8177 0.5997,4-1|H -3.1063 1.2462 0.8266,4-1|H 1.5443 -0.3361 1.237,7-1',
  'formic acid hydrazino ester|CH4N2O2|22235222|3d|9|8|O 0.0228 0.3986 -0.1341|O 2.2808 0.1656 0.0492|N -1.1279 -0.4889 -0.0724,0-1|N -2.3333 0.2438 0.1068,2-1|C 1.1576 -0.319 0.0505,0-1,1-2|H -1.1274 -0.8634 -1.0217,2-1|H -3.1251 -0.3908 0.0129,3-1|H -2.4242 0.9252 -0.6454,3-1|H 0.9747 -1.3942 0.206,4-1',
  'formic acid hydroperoxy ester|CH2O4|20663015|3d|7|6|O -0.0603 -0.66 0.3603|O 1.2159 -0.4948 -0.3166,0-1|O 1.8917 0.6998 0.1539,1-1|O -2.1114 0.2858 0.059|C -0.9359 0.1693 -0.2565,0-1,3-2|H -0.4894 0.722 -1.0967,4-1|H 1.6618 1.2531 -0.6113,2-1',
  'formic acid isopropenyl ester|C4H6O2|537387|3d|12|11|O 0.2732 0.0587 0.9792|O 1.7143 -0.0669 -0.8527|C -0.8061 0.0656 0.1171,0-1|C -1.3733 -1.2701 -0.2413,2-1|C -1.2877 1.2239 -0.3471,2-2|C 1.4796 -0.0113 0.3449,0-1,1-2|H -2.2409 -1.1832 -0.9036,3-1|H -0.6225 -1.8825 -0.7506,3-1|H -1.6928 -1.7982 0.6628,3-1|H -0.8437 2.1705 -0.0572,4-1|H -2.1342 1.2523 -1.0247,4-1|H 2.2654 -0.0107 1.117,5-1',
  'formic acid isopropoxy ester|C4H8O3|18692979|3d|15|14|O -0.266 -0.5461 -0.3069|O 0.859 -0.0532 0.4773,0-1|O 3.089 0.1344 0.0449|C -1.4229 0.0203 0.3011,0-1|C -1.5831 1.4577 -0.1698,3-1|C -2.6369 -0.8282 -0.0454,3-1|C 1.9608 -0.1848 -0.3012,1-1,2-2|H -1.3032 0.0046 1.392,3-1|H -1.6577 1.5046 -1.2618,4-1|H -2.4762 1.9195 0.2622,4-1|H -0.7137 2.0612 0.1115,4-1|H -2.7849 -0.8746 -1.13,5-1|H -3.5461 -0.4318 0.4165,5-1|H -2.4914 -1.8589 0.296,5-1|H 1.7331 -0.6133 -1.2895,6-1',
  'formic acid isopropyl ester|C4H8O2|12257|3d|14|13|O -0.1625 0.8003 0.3694|O -2.014 -0.2693 -0.5181|C 0.764 -0.0476 -0.3025,0-1|C 2.154 0.5645 -0.2195,2-1|C 0.7172 -1.4342 0.3212,2-1|C -1.4587 0.3863 0.3495,0-1,1-2|H 0.4853 -0.1089 -1.3621,2-1|H 2.8929 -0.049 -0.7438,3-1|H 2.1558 1.5674 -0.6601,3-1|H 2.4687 0.6792 0.8237,3-1|H 1.4997 -2.076 -0.0973,4-1|H -0.2389 -1.9379 0.1507,4-1|H 0.8592 -1.3801 1.4065,4-1|H -1.985 0.8522 1.1969,5-1',
  'formic acid methoxy ester|C2H4O3|18786161|3d|9|8|O -1.1148 0.5323 0.083|O -5.0E-4 -0.4035 0.178,0-1|O 2.2535 -0.1655 -0.0629|C -2.2651 -0.2726 -0.1349,0-1|C 1.1269 0.3093 -0.0632,1-1,2-2|H -3.1375 0.381 -0.2139,3-1|H -2.4089 -0.9573 0.7059,3-1|H -2.1578 -0.8365 -1.0661,3-1|H 0.922 1.3725 -0.2621,4-1',
  'formic acid methoxymethyl ester|C3H6O3|138210|3d|12|11|O -1.7501 -0.5227 -0.3087|O 0.3909 0.5591 -0.3441|O 2.3691 -0.4282 0.3445|C -0.3573 -0.6249 -0.018,0-1,1-1|C -2.3801 0.5109 0.4363,0-1|C 1.7275 0.5057 -0.11,1-1,2-2|H -0.2282 -0.8629 1.045,3-1|H 0.0315 -1.4588 -0.6123,3-1|H -3.4488 0.4966 0.2061,4-1|H -1.9796 1.4896 0.1559,4-1|H -2.2527 0.344 1.5103,4-1|H 2.1705 1.4703 -0.4023,5-1',
  'formic acid methyl ester|C2H4O2|7865|3d|8|7|O 0.6458 -0.6402 0|O -1.3384 0.5525 0|C 1.3964 0.5783 0,0-1|C -0.7038 -0.4907 0,0-1,1-2|H 2.4595 0.3231 -1.0E-4,2-1|H 1.1749 1.1599 0.9001,2-1|H 1.1748 1.1599 -0.9001,2-1|H -1.1652 -1.4902 -1.0E-4,3-1',
  'formic acid methylamino ester|C2H5NO2|18006105|3d|10|9|O -1.0E-4 -0.368 -0.1256|O -2.2653 -0.1967 0.0379|N 1.126 0.5514 -0.051,0-1|C 2.2949 -0.3046 0.0879,2-1|C -1.1556 0.318 0.0507,0-1,1-2|H 2.2716 -0.8398 1.0424,3-1|H 3.2021 0.3066 0.0685,3-1|H 2.3588 -1.0334 -0.7269,3-1|H 1.1251 0.9358 -0.9964,2-1|H -1.0033 1.3972 0.2108,4-1',
  'formic acid methylaminomethyl ester|C3H7NO2|17932045|3d|13|12|O 0.6576 -0.8035 -0.0034|O 2.2774 0.8507 0.0024|N -1.7036 -0.4536 0.0068|C -0.3894 0.1847 -3.0E-4,0-1,2-1|C -2.7681 0.5404 -0.0040,2-1|C 1.9261 -0.3187 -0.0015,0-1,1-2|H -0.2797 0.8003 -0.901,3-1|H -0.2707 0.8143 0.8899,3-1|H -1.7881 -1.0304 0.843,2-1|H -2.7218 1.1606 -0.905,4-1|H -2.7234 1.1866 0.8787,4-1|H -3.7387 0.0348 -0.0023,4-1|H 2.6243 -1.1699 -0.0041,5-1',
  'formic acid methylol ester|C2H4O3|15089697|3d|9|8|O -0.0261 -0.7091 -0.0060|O -2.2596 0.0926 0.0128|O 1.8614 0.6322 0.0052|C -0.8837 0.4406 -0.0159,0-1,1-1|C 1.308 -0.4562 0.0038,0-1,2-2|H -0.6808 1.0438 0.8751,3-1|H -0.6912 1.0435 -0.9104,3-1|H 1.8444 -1.4175 0.0107,4-1|H -2.5326 -0.0715 -0.9056,1-1',
  'formic acid methyloloxy ester|C2H4O4|21244018|3d|10|9|O -0.5674 -0.3916 0.1768|O -2.8904 -0.2499 -0.0932|O 0.6116 0.4665 0.1602,0-1|O 2.8349 0.0471 -0.1159|C -1.6674 0.4716 -0.0825,0-1,1-1|C 1.6786 -0.3437 -0.0454,2-1,3-2|H -1.7282 1.2242 0.7096,4-1|H -1.5377 0.9731 -1.0476,4-1|H -3.003 -0.6087 -0.9898,1-1|H 1.3941 -1.4026 -0.145,5-1',
  'formic acid nitro ester|CHNO4|21642915|3d|7|6|O 0.2502 0.5796 -3.0E-4|O -1.0014 -1.2397 1.0E-4|O -2.022 0.7394 3.0E-4|O 2.4854 0.1682 1.0E-4|N -1.0424 -0.0083 -3.0E-4,0-1,1-1,2-2|C 1.3302 -0.2391 1.0E-4,0-1,3-2|H 1.1213 -1.3145 7.0E-4,5-1',
  'formic acid nitroso ester|CHNO3|22266728|3d|6|5|O 0.0027 -0.4071 0|O -2.2596 -0.1595 0|O 2.2683 -0.2257 0|N 1.1249 0.4657 0,0-1,2-2|C -1.1364 0.3267 0,0-1,1-2|H -0.9662 1.4157 5.0E-4,4-1',
  'formic acid phosphino ester|CH3O2P|19850027|3d|7|6|P -1.9523 -0.1666 0|O -0.4584 0.4571 0,0-1|O 1.7824 0.0578 0|C 0.6282 -0.3483 0,1-1,2-2|H -1.9941 -0.5913 1.3494,0-1|H -2.6684 1.0312 0.2335,0-1|H 0.3772 -1.4211 6.0E-4,3-1',
  'formic acid prop-1-ynyl ester|C4H4O2|22568340|3d|10|9|O 0.9246 0.9792 -2.0E-4|O 1.7192 -1.1585 1.0E-4|C -2.802 -0.4489 -3.0E-4|C -1.4366 0.0745 2.0E-4,2-1|C -0.3156 0.5043 4.0E-4,0-1,3-3|C 1.9104 0.0495 -2.0E-4,0-1,1-2|H -3.1319 -0.677 1.0177,2-1|H -3.498 0.2793 -0.4275,2-1|H -2.8665 -1.3672 -0.5916,2-1|H 2.8943 0.5412 -2.0E-4,5-1',
  'formic acid propargyl ester|C4H4O2|12386877|3d|10|9|O -0.5144 0.6764 0|O -2.461 -0.5769 0|C 0.273 -0.5074 0,0-1|C 1.698 -0.1752 -1.0E-4,2-1|C -1.8632 0.4878 0,0-1,1-2|C 2.8676 0.0952 1.0E-4,3-3|H 0.0343 -1.101 0.8901,2-1|H 0.0342 -1.1012 -0.8901,2-1|H -2.3537 1.4733 0,4-1|H 3.9052 0.3353 3.0E-4,5-1',
  'formic acid propionyloxy ester|C4H6O4|18504522|3d|14|13|O -0.1987 -0.6266 -0.1717|O 0.9907 1.3474 0.0053|O -1.3169 0.3085 -0.2212,0-1|O -3.5519 0.0811 0.1647|C 2.1302 -0.7999 0.0055|C 3.4366 -0.041 0.1601,4-1|C 0.9379 0.1263 -0.0502,0-1,1-2,4-1|C -2.4278 -0.396 0.1074,2-1,3-2|H 2.1578 -1.3852 -0.9196,4-1|H 2.0032 -1.4781 0.856,4-1|H 3.4401 0.5527 1.0804,5-1|H 4.2798 -0.7374 0.1988,5-1|H 3.5958 0.6431 -0.6801,5-1|H -2.211 -1.4541 0.3206,7-1',
  'formic acid propoxy ester|C4H8O3|22904617|3d|15|14|O 0.0626 -0.4728 0.1693|O 1.2025 0.4348 0.2251,0-1|O 3.4308 0.1567 -0.1651|C -2.3238 -0.5088 -0.0139|C -1.0797 0.3638 0.0511,0-1,3-1|C -3.5879 0.3196 -0.1563,3-1|C 2.2955 -0.2933 -0.1102,1-1,2-2|H -2.24 -1.2069 -0.8555,3-1|H -2.385 -1.13 0.8876,3-1|H -0.989 0.9684 -0.8584,4-1|H -1.1269 1.0327 0.918,4-1|H -3.7106 0.9975 0.6944,5-1|H -3.5635 0.9184 -1.0724,5-1|H -4.4659 -0.3324 -0.2002,5-1|H 2.0532 -1.3441 -0.3322,6-1',
  'formic acid propyl ester|C4H8O2|8073|3d|14|13|O 0.6609 -0.7864 -0.0021|O 2.309 0.8398 0.0011|C -1.7119 -0.4721 0.0041|C -0.3523 0.2096 0.0041,0-1,2-1|C -2.8485 0.5343 -0.0045,2-1|C 1.9428 -0.3251 -0.0028,0-1,1-2|H -1.793 -1.1318 -0.8682,2-1|H -1.7972 -1.1229 0.8826,2-1|H -0.2489 0.8404 -0.8867,3-1|H -0.2457 0.8341 0.899,3-1|H -2.8041 1.1688 -0.8954,4-1|H -3.813 0.0171 -0.0038,4-1|H -2.8083 1.1791 0.8792,4-1|H 2.625 -1.189 -0.0078,5-1',
  'formic acid propylamino ester|C4H9NO2|18006111|3d|16|15|O 0.9423 0.0512 0.3862|O 3.0466 -0.7623 0.074|N 0.1137 1.0708 -0.2393,0-1|C -1.8029 -0.4493 -0.3713|C -1.2299 0.8144 0.2653,2-1,3-1|C -3.2141 -0.7275 0.1229,3-1|C 2.1444 0.0027 -0.2379,0-1,1-2|H -1.8215 -0.3449 -1.4631,3-1|H -1.1765 -1.3193 -0.1412,3-1|H -1.2271 0.734 1.3593,4-1|H -1.8649 1.6701 0.0086,4-1|H -3.228 -0.8732 1.2078,5-1|H -3.8861 0.1012 -0.1217,5-1|H -3.6085 -1.6342 -0.3466,5-1|H 0.4677 1.9107 0.2201,2-1|H 2.2369 0.724 -1.0654,6-1',
  'formic acid ureido ester|C2H4N2O3|19772659|3d|11|10|O 0.8202 -0.7672 -0.0010|O -1.8595 -1.1169 0.0013|O 2.5651 0.7574 0.0010|N -0.0572 0.3309 -2.0E-4,0-1|N -2.1938 1.1532 0|C -1.398 0.0235 -9.0E-4,1-2,3-1,4-1|C 2.1231 -0.3809 -2.0E-4,0-1,2-2|H 0.3354 1.2656 -0.0013,3-1|H -1.7922 2.0848 -0.0016,4-1|H -3.2058 1.0844 9.0E-4,4-1|H 2.753 -1.284 -8.0E-4,6-1',
  'formic acid vinyl ester|C3H4O2|222465|3d|9|8|O -0.0065 0.8664 -0.0067|O -1.6568 -0.7839 0.0252|C 0.9174 -0.0513 0.4095,0-1|C 2.0166 -0.3911 -0.267,2-2|C -1.2707 0.36 -0.1609,0-1,1-2|H 0.672 -0.4775 1.3734,2-1|H -1.9243 1.1811 -0.4959,4-1|H 2.7064 -1.1249 0.1345,3-1|H 2.2423 0.0565 -1.2284,3-1',
  'formic acid|CH2O2|284|3d|5|4|O -1.1685 0.1825 0|O 1.1146 0.2103 0|C 0.0538 -0.3927 0,0-1,1-2|H -0.0511 -1.4875 2.0E-4,2-1|H -1.1142 1.162 0,0-1',
  'formimidic acid (carbomethoxyamino)methyl ester|C4H8N2O3|15037334|3d|17|16|O 1.7261 0.1369 -0.2925|O -2.551 0.3658 -0.523|O -1.325 -1.0129 0.8464|N -0.4449 0.9537 -0.0098|N 3.8472 -0.7021 -0.5298|C 0.8654 0.8566 0.5966,0-1,3-1|C -1.4297 0.0042 0.1686,1-1,2-2,3-1|C -3.6614 -0.5329 -0.424,1-1|C 2.9734 -0.0694 0.1676,0-1,4-2|H 0.7893 0.3329 1.5556,5-1|H 1.243 1.874 0.7395,5-1|H -0.6427 1.7484 -0.6099,3-1|H -3.9895 -0.6158 0.6164,7-1|H -3.3906 -1.5145 -0.8244,7-1|H -4.4825 -0.1252 -1.0196,7-1|H 3.1752 0.3421 1.1671,8-1|H 4.7288 -0.7525 -0.0074,4-1',
  'formimidic acid 1-hydroxyethyl ester|C3H7NO2|21279547|3d|13|12|O -0.308 0.372 -0.2619|O 1.3605 -1.3122 -0.1647|N -2.5841 0.125 -0.1347|C 0.9485 -0.034 0.3091,0-1,1-1|C 1.9917 1.015 -0.042,3-1|C -1.4086 -0.1657 0.2942,0-1,2-2|H 0.8588 -0.0905 1.4005,3-1|H 2.0942 1.1104 -1.1289,4-1|H 1.7025 1.9974 0.3444,4-1|H 2.9728 0.7417 0.3586,4-1|H 1.8358 -1.1871 -1.0031,1-1|H -1.2219 -0.8633 1.1227,5-1|H -3.2835 -0.3866 0.4145,2-1',
  'formimidic acid [(E)-2-iminoethylideneamino] ester|C3H5N3O|23450577|3d|12|11|O -1.1349 -0.4121 2.0E-4|N -0.0246 0.4418 2.0E-4,0-1|N 3.428 -0.3014 -5.0E-4|N -3.4157 -0.1985 -3.0E-4|C 1.0404 -0.2791 5.0E-4,1-2|C 2.3565 0.407 1.0E-4,2-2,4-1|C -2.2498 0.3424 -2.0E-4,0-1,3-2|H 1.06 -1.382 7.0E-4,4-1|H 2.3496 1.5079 1.0E-4,5-1|H -2.0904 1.431 -7.0E-4,6-1|H 4.246 0.3179 -8.0E-4,2-1|H -4.1321 0.5359 -7.0E-4,3-1',
  'formimidic acid carbethoxy ester|C4H7NO3|21487472|3d|15|14|O 1.0913 0.4333 2.0E-4|O -1.1099 0.4853 2.0E-4|O -0.0418 -1.5699 0|N -3.394 0.6268 -2.0E-4|C 2.3377 -0.2712 -1.0E-4,0-1|C 3.4711 0.7322 -1.0E-4,4-1|C -0.0279 -0.3461 2.0E-4,0-1,1-1,2-2|C -2.3265 -0.0903 -1.0E-4,1-1,3-2|H 2.401 -0.9013 0.894,4-1|H 2.4007 -0.901 -0.8945,4-1|H 3.4107 1.3819 -0.8794,5-1|H 3.411 1.3816 0.8795,5-1|H 4.4409 0.2268 -3.0E-4,5-1|H -2.3492 -1.1879 -3.0E-4,7-1|H -4.2165 0.0134 -5.0E-4,3-1',
  'formimidic acid ethyl ester|C3H7NO|418556|3d|12|11|O -0.0118 0.2917 0.0052|N -2.3126 0.2685 -0.0010|C 1.1413 -0.5365 0.0020,0-1|C 2.3766 0.3385 -0.0034,2-1|C -1.1935 -0.3622 -0.0028,0-1,1-2|H 1.1419 -1.1706 0.8959,2-1|H 1.1366 -1.1734 -0.89,2-1|H 3.286 -0.269 -0.0056,3-1|H 2.3845 0.9894 -0.8839,3-1|H 2.3904 0.9919 0.8752,3-1|H -1.1136 -1.459 -0.0097,4-1|H -3.0846 -0.4073 -0.0076,1-1',
  'formimidic acid formimidoyl ester|C2H4N2O|18800305|3d|9|8|O 0 -0.3302 0|N 2.2865 -0.2131 0|N -2.2865 -0.2131 0|C 1.1446 0.3782 0,0-1,1-2|C -1.1446 0.3782 0,0-1,2-2|H 1.0396 1.4719 0,3-1|H -1.0396 1.4719 0,4-1|H 3.0339 0.4898 0,1-1|H -3.034 0.4898 0,2-1',
  'formimidic acid isopropyl ester|C4H9NO|4071244|3d|15|14|O 0.2525 -0.6077 0.067|N 2.4667 -0.0426 0.3014|C -0.9659 0.0063 -0.3421,0-1|C -2.1381 -0.7969 0.2007,2-1|C -0.9902 1.4461 0.1477,2-1|C 1.3751 -0.0052 -0.3748,0-1,1-2|H -1.0216 -0.0122 -1.4379,2-1|H -3.0951 -0.3669 -0.1101,3-1|H -2.0878 -1.832 -0.154,3-1|H -2.11 -0.8383 1.2952,3-1|H -1.9567 1.9149 -0.0645,4-1|H -0.2186 2.0571 -0.3315,4-1|H -0.811 1.4961 1.2277,4-1|H 1.2696 0.5186 -1.3359,5-1|H 3.1955 0.4775 -0.1994,1-1',
  'formimidic acid methoxy ester|C2H5NO2|21335557|3d|10|9|O -1.1252 0.5311 0.0807|O 0.0037 -0.3865 0.1765,0-1|N 2.2758 -0.1948 -0.0565|C -2.2634 -0.2925 -0.1308,0-1|C 1.1091 0.3427 -0.0698,1-1,2-2|H -3.146 0.347 -0.2102,3-1|H -2.3942 -0.976 0.7132,3-1|H -2.1497 -0.8585 -1.06,3-1|H 0.9328 1.4079 -0.2776,4-1|H 2.9823 0.5191 -0.2658,2-1',
  'formimidic acid methyl ester|C2H5NO|11018799|3d|9|8|O 0.5082 0.4674 0|N -1.7503 0.0751 0|C 1.7875 -0.1723 0,0-1|C -0.5454 -0.3702 0,0-1,1-2|H 1.9049 -0.7843 0.8996,2-1|H 2.5571 0.6042 3.0E-4,2-1|H 1.9051 -0.7838 -0.8998,2-1|H -0.2909 -1.4398 -1.0E-4,3-1|H -2.4054 -0.7146 0,1-1',
  'formimidic acid methylamino ester|C2H6N2O|21335559|3d|11|10|O 0.0041 0.3521 0.1236|N -1.1358 -0.5499 0.0504,0-1|N 2.2858 0.2261 -0.0334|C -2.2919 0.3239 -0.0855,1-1|C 1.1378 -0.3522 -0.0552,0-1,2-2|H -2.2623 0.8595 -1.0395,3-1|H -2.3432 1.0526 0.7303,3-1|H -3.2081 -0.2737 -0.065,3-1|H -1.1391 -0.9354 0.9955,1-1|H 1.0142 -1.433 -0.2189,4-1|H 3.0218 -0.4718 -0.1879,2-1',
  'formimidic acid methylcarbamoyloxymethyl ester|C4H8N2O3|3016235|3d|17|16|O -0.1652 -0.0938 0.2428|O 2.1383 0.5623 0.4289|O -1.8585 1.3369 -0.3637|N -2.2651 -0.8843 0.1559|N 3.8511 -0.8477 -0.1505|C 0.7984 0.9645 0.1038,0-1,1-1|C -1.4663 0.2259 -0.0217,0-1,2-2,3-1|C -3.6934 -0.858 -0.0499,3-1|C 2.6607 -0.4057 -0.3455,1-1,4-2|H 0.7825 1.3535 -0.9217,5-1|H 0.5356 1.7742 0.7928,5-1|H -1.8334 -1.749 0.4673,3-1|H -4.0038 -1.8296 -0.4413,7-1|H -3.9718 -0.0668 -0.7504,7-1|H -4.1756 -0.6812 0.9148,7-1|H 2.0003 -0.7734 -1.1436,8-1|H 4.062 -1.5755 -0.8423,4-1',
  'formimidic acid propyl ester|C4H9NO|20224829|3d|15|14|O 0.6437 -0.3324 -0.0073|N 2.9381 -0.1722 2.0E-4|C -1.7419 -0.5278 0.0060|C -0.5575 0.4264 -0.0010,0-1,2-1|C -3.0658 0.215 -0.0021,2-1|C 1.7834 0.391 0.0042,0-1,1-2|H -1.6837 -1.1931 -0.8638,2-1|H -1.6851 -1.1784 0.887,2-1|H -0.5909 1.0614 -0.8943,3-1|H -0.5831 1.0639 0.891,3-1|H -3.1608 0.8572 0.8793,4-1|H -3.1591 0.841 -0.8953,4-1|H -3.8991 -0.4946 0.0036,4-1|H 1.6387 1.4811 0.0156,5-1|H 3.6686 0.5482 0.01,1-1',
  'formimidoperoxoic acid|CH3NO2|21335409|3d|7|6|O 0.5023 -0.5445 0|O 1.7339 0.2273 0,0-1|N -1.7316 -0.0321 0|C -0.5046 0.3493 0,0-1,2-2|H -0.1976 1.4051 -7.0E-4,3-1|H 1.9141 0.1292 0.9508,1-1|H -2.3443 0.7908 -4.0E-4,2-1',
  'formimidoyl chloride|CH2ClN|14093667|3d|5|4|Cl 1.386 -0.1923 0|N -1.2038 -0.2952 0|C -0.1821 0.4875 0,0-1,1-2|H -0.2908 1.5834 0,2-1|H -2.0629 0.2658 0,1-1',
  'formimidoyl cyanide|C2H2N2|14496737|3d|6|5|N -1.6071 0.4303 0|N 1.7354 0.2123 0|C -0.7509 -0.5265 0,0-2|C 0.6225 -0.1161 0,1-3,2-1|H -1.0115 -1.5946 2.0E-4,2-1|H -2.5556 0.0391 1.0E-4,0-1',
  'formimidoyl isocyanate|C2H2N2O|20446388|3d|7|6|O -2.1881 -0.2683 2.0E-4|N 0.0159 0.5471 -1.0E-4|N 2.2463 -0.0221 3.0E-4|C 1.0095 -0.3937 -4.0E-4,1-1,2-2|C -1.0836 0.1371 0,0-2,1-2|H 0.7649 -1.4719 -0.0011,3-1|H 2.8506 -0.8515 1.0E-4,2-1',
  'formimidoyloxymethylcarbamic acid|C3H6N2O3|19875961|3d|14|13|O 1.2837 0.1914 -0.2334|O -3.0048 0.1991 -0.6811|O -1.7457 -1.2995 0.459|N -0.9627 0.8506 0.0429|N 3.46 -0.4746 -0.5091|C 0.3233 0.7171 0.6947,0-1,3-1|C -1.8806 -0.1766 -0.0134,1-1,2-2,3-1|C 2.5269 -0.0075 0.2404,0-1,4-2|H 0.635 1.7137 1.0228,5-1|H 0.2302 0.0426 1.5527,5-1|H -1.1906 1.7316 -0.4074,3-1|H 2.6671 0.2601 1.2975,7-1|H -3.6624 -0.5274 -0.7262,1-1|H 4.3269 -0.5513 0.0342,4-1',
  'formohydrazide|CH4N2O|12229|3d|8|7|O 1.3843 0.5323 0|N -0.6638 -0.5959 0|N -1.4273 0.5517 0,1-1|C 0.7068 -0.4881 0,0-2,1-1|H -1.1358 -1.4943 0,1-1|H -2.0385 0.501 0.814,2-1|H -2.0385 0.5009 -0.814,2-1|H 1.172 -1.4878 0,3-1',
  'formyl azide|CHN3O|20144846|3d|6|5|O -2.2285 -0.0862 -2.0E-4|N -0.0325 0.6074 1.0E-4|N 1.1154 0.125 0,1-2|N 2.1724 -0.3048 -1.0E-4,2-2|C -1.0268 -0.3414 2.0E-4,0-2,1-1|H -0.7076 -1.4003 7.0E-4,4-1',
  'formyl chloride|CHClO|75720|3d|4|3|Cl 1.4298 -0.1609 0|O -1.2282 -0.2557 0|C -0.2016 0.4165 0,0-1,1-2|H -0.2665 1.5169 -1.0E-4,2-1',
  'formyl isocyanate|C2HNO2|18792038|3d|6|5|O -2.2241 0.0595 -2.0E-4|O 2.1791 0.2921 -1.0E-4|N -0.0078 -0.5674 1.0E-4|C -1.0303 0.3513 2.0E-4,0-2,2-1|C 1.0832 -0.1355 0,1-2,2-2|H -0.7466 1.4213 7.0E-4,3-1',
  'formyl isocyanide|C2HNO|21364247|3d|5|4|O 1.6104 0.4039 0|N -0.6275 -0.1081 -4.0E-4|C 0.7762 -0.4886 2.0E-4,0-2,1-1|C -1.759 0.1928 2.0E-4,1-3|H 1.0229 -1.5617 8.0E-4,2-1',
  'formyl(hydroxy)carbamic acid|C2H3NO4|19356635|3d|10|9|O 0.3164 1.6258 0.0041|O -1.9996 0.7181 -0.0069|O -1.3767 -1.4568 0.0019|O 2.5299 -0.2434 -0.0029|N 0.2372 0.2231 0.0019,0-1|C -1.0631 -0.2703 0.0033,1-1,2-2,4-1|C 1.3559 -0.5965 -0.0014,3-2,4-1|H 1.0899 -1.666 -0.0031,6-1|H 0.4159 1.7962 -0.9481,0-1|H -2.9115 0.3562 -0.0107,1-1',
  'formyl(methyl)carbamic acid|C3H5NO3|18364426|3d|12|11|O -1.2483 1.4887 1.0E-4|O -2.1082 -0.5967 1.0E-4|O 2.4677 0.3808 2.0E-4|N 0.2146 -0.2981 4.0E-4|C 0.5288 -1.7239 -1.0E-4,3-1|C -1.1192 0.1305 -4.0E-4,0-1,1-2,3-1|C 1.2646 0.6187 -3.0E-4,2-2,3-1|H 1.1353 -1.9484 0.8827,4-1|H 1.1232 -1.9499 -0.8908,4-1|H -0.3745 -2.3381 0.0065,4-1|H 0.9362 1.6675 -6.0E-4,6-1|H -2.1897 1.7645 4.0E-4,0-1',
  'formyl(oxido)ammonium|CH3NO2|19879389|3d|7|6|O 1.5877 -0.3677 0.0748|O -1.5761 -0.1452 0.2868|N 0.5993 0.5522 0.0929,0-1|C -0.6109 -0.0393 -0.4545,1-2,2-1|H 0.8321 1.4025 -0.4551,2-1|H 0.3948 0.9019 1.0485,2-1|H -0.6095 -0.356 -1.5097,3-1',
  'formylcarbamic acid|C2H3NO3|21552612|3d|9|8|O 1.9333 0.9466 5.0E-4|O 1.326 -1.2375 2.0E-4|O -2.571 0.162 2.0E-4|N -0.2704 0.4673 -5.0E-4|C 1.0121 -0.0534 -5.0E-4,0-1,1-2,3-1|C -1.43 -0.2851 2.0E-4,2-2,3-1|H -0.3667 1.4786 -8.0E-4,3-1|H -1.2316 -1.369 7.0E-4,5-1|H 2.8503 0.5983 0.0011,0-1',
  'formyliminioazanide|CH2N2O|21909190|3d|6|5|O 1.7049 0.175 1.0E-4|N -0.6254 0.4232 -1.0E-4|N -1.7352 -0.15 1.0E-4,1-2|C 0.6558 -0.4482 -1.0E-4,0-2,1-1|H -0.5389 1.4398 -1.0E-4,1-1|H 0.5773 -1.5465 1.0E-4,3-1',
  'formylphosphinoformaldehyde|C2H3O2P|18730410|3d|8|7|P 1.0E-4 0.9195 0.3786|O -2.1725 -0.54 0.2561|O 2.1723 -0.5402 0.2561|C -1.3881 0.0802 -0.4454,0-1,1-2|C 1.3882 0.0805 -0.4454,0-1,2-2|H 1.0E-4 0.2874 1.6445,0-1|H -1.4629 0.1413 -1.5422,3-1|H 1.4635 0.142 -1.5421,4-1',
  'fulminic acid|CHNO|521293|3d|4|3|O -1.3149 0 0|N 0.1008 -1.0E-4 1.0E-4,0-1|C 1.2141 0 0,1-3|H 2.2791 2.0E-4 0,2-1',
  'glyceramide|C3H7NO3|185772|3d|14|13|O 0.713 -1.604 -0.2768|O 1.6553 0.6955 0.9854|O -1.5202 -0.6995 0.8392|N -1.5394 1.2296 -0.4067|C 0.293 -0.3247 -0.7259,0-1|C 1.3988 0.6754 -0.4113,1-1,4-1|C -1.0006 0.0277 -0.0040,2-2,3-1,4-1|H 0.1041 -0.3774 -1.8026,4-1|H 1.156 1.6906 -0.739,5-1|H 2.329 0.3708 -0.9015,5-1|H 0.9621 -1.5276 0.6603,0-1|H -1.1134 1.8057 -1.1254,3-1|H -2.4035 1.5742 -0.0017,3-1|H 0.8816 1.0875 1.4244,1-1',
  'glyceric acid|C3H6O4|752|3d|13|12|O 0.6555 1.6392 -0.2812|O 1.6925 -0.6747 0.9811|O -1.4714 -1.2364 -0.4493|O -1.5753 0.6254 0.8532|C 0.282 0.333 -0.6953,0-1|C 1.4204 -0.6392 -0.4155,1-1,4-1|C -1.0036 -0.0472 0.0070,2-1,3-2,4-1|H 0.0847 0.3762 -1.7724,4-1|H 1.1722 -1.6526 -0.7457,5-1|H 2.3335 -0.3086 -0.9211,5-1|H -0.0335 2.2529 -0.5889,0-1|H 2.4263 -1.2992 1.1126,1-1|H -2.3125 -1.4907 -0.0132,2-1',
  'glycerol|C3H8O3|753|3d|14|13|O 0.0235 -1.3493 0.2499|O 2.3988 -0.0044 -0.2369|O -2.4131 -0.0097 -0.2384|C 1.0E-4 -0.0124 -0.2555,0-1|C 1.2544 0.698 0.2362,1-1,3-1|C -1.2637 0.6778 0.2447,2-1,3-1|H -0.0033 -0.0966 -1.3473,3-1|H 1.3076 0.7187 1.3298,4-1|H 1.3018 1.7246 -0.1387,4-1|H -1.307 1.7136 -0.1066,5-1|H -1.31 0.667 1.3389,5-1|H 0.0214 -1.3033 1.2213,0-1|H 2.3408 -0.9155 0.0984,1-1|H -3.1917 0.4634 0.1016,2-1',
  'glyceronitrile|C3H5NO2|13170124|3d|11|10|O -0.1564 -1.8895 0.0917|O 1.6708 1.2493 -0.1099|N -1.9508 0.9818 0.1479|C 0.1092 -0.5691 -0.3725,0-1|C 1.3694 -0.0697 0.3235,1-1,3-1|C -1.0422 0.2973 -0.0807,2-3,3-1|H 0.2664 -0.612 -1.4555,3-1|H 1.246 -0.0524 1.4124,4-1|H 2.223 -0.722 0.1088,4-1|H -0.2525 -1.8587 1.0592,0-1|H 1.8124 1.2161 -1.0715,1-1',
  'glycerylcarbamic acid|C4H9NO4|17871499|3d|18|17|O -0.8984 1.314 0.574|O -3.3405 -0.3606 0.567|O 2.7146 -0.9915 0.7352|O 2.166 1.1268 0.1461|N 0.886 -0.6915 -0.5489|C -1.3187 0.4238 -0.4606,0-1|C -0.1129 0.0156 -1.3049,4-1,5-1|C -2.0281 -0.7617 0.1856,1-1,5-1|C 1.9319 -0.0749 0.1064,2-1,3-2,4-1|H -2.0267 0.9775 -1.0885,5-1|H -0.4241 -0.6373 -2.1269,6-1|H 0.3556 0.9079 -1.7357,6-1|H -1.5047 -1.1061 1.0834,7-1|H -2.1313 -1.5908 -0.5213,7-1|H 0.8155 -1.7027 -0.488,4-1|H -0.4675 2.0749 0.1488,0-1|H -3.7688 -1.1347 0.9707,1-1|H 3.4641 -0.5695 1.2069,2-1',
  'glycerylurea|C4H10N2O3|11499222|3d|19|18|O -1.3824 -1.4169 -0.4128|O -3.4401 0.4376 -0.6539|O 2.0651 1.4004 -0.3475|N 1.1592 -0.5425 0.5545|N 3.2243 -0.5784 -0.4502|C -1.1732 -0.0547 -0.0383,0-1|C -0.0826 0.0229 1.0302,3-1,5-1|C -2.5052 0.5335 0.4164,1-1,5-1|C 2.1349 0.1981 -0.0985,2-2,3-1,4-1|H -0.8484 0.465 -0.9481,5-1|H 0.0859 1.0611 1.3349,6-1|H -0.369 -0.561 1.9115,6-1|H -2.3967 1.5858 0.6963,7-1|H -2.9108 -0.0299 1.2631,7-1|H 1.3231 -1.5338 0.7019,3-1|H -0.5284 -1.7702 -0.7153,0-1|H -4.2765 0.818 -0.3357,1-1|H 3.2639 -1.5693 -0.2367,4-1|H 4.0202 -0.1777 -0.9352,4-1',
  'glycolamide|C2H5NO2|69021|3d|10|9|O 1.8876 0.0688 -0.0018|O -0.4902 1.3054 5.0E-4|N -1.6485 -0.6832 -0.0014|C 0.751 -0.7688 0.0020,0-1|C -0.4999 0.0778 7.0E-4,1-2,2-1,3-1|H 0.7726 -1.4161 -0.8798,3-1|H 0.7727 -1.3859 0.9048,3-1|H -2.5642 -0.2464 -0.0029,2-1|H -1.6269 -1.6981 -0.0015,2-1|H 1.9012 0.5409 -0.8519,0-1',
  'glycolic acid|C2H4O3|757|3d|9|8|O -1.8877 0.0894 0.0097|O 1.595 -0.7195 0.0078|O 0.5455 1.3018 -0.0031|C -0.7521 -0.7524 -0.0119,0-1|C 0.4994 0.0808 -0.0026,1-1,2-2,3-1|H -0.7773 -1.4045 0.8654,3-1|H -0.7835 -1.3486 -0.9275,3-1|H -1.8945 0.5504 0.866,0-1|H 2.4274 -0.2005 0.0146,1-1',
  'glycolonitrile|C2H3NO|7857|3d|7|6|O -1.6447 0.4873 0|N 1.74 0.2501 0|C -0.7387 -0.6083 0,0-1|C 0.6434 -0.1291 0,1-3,2-1|H -0.9339 -1.2168 -0.8883,2-1|H -0.9339 -1.2169 0.8881,2-1|H -2.543 0.1149 0,0-1',
  'glycoloylcarbamic acid|C3H5NO4|17893934|3d|13|12|O -3.1329 0.0626 -0.0054|O -0.8933 -1.2941 0.0051|O 2.6698 0.9759 -0.0010|O 1.9437 -1.1711 -0.0083|N 0.4432 0.6202 0.0076|C -1.9604 0.8504 -0.0068,0-1|C -0.7651 -0.0721 0.0103,1-2,4-1,5-1|C 1.695 0.0282 -0.0015,2-1,3-2,4-1|H -1.9484 1.4853 0.8839,5-1|H -1.9376 1.4665 -0.9104,5-1|H 0.4164 1.6364 0.0107,4-1|H -3.8892 0.6737 -0.0162,0-1|H 3.5662 0.5776 -0.0069,2-1',
  'glycylcarbamic acid|C3H6N2O3|17786961|3d|14|13|O 0.8672 1.3172 0.0012|O -2.6631 -0.994 5.0E-4|O -1.9621 1.1613 -0.0019|N -0.4406 -0.6122 0.0011|N 3.1828 -0.0787 -7.0E-4|C 1.9497 -0.8519 -0.0018,4-1|C 0.7655 0.0932 0.0021,0-2,3-1,5-1|C -1.6994 -0.0349 -7.0E-4,1-1,2-2,3-1|H 1.9052 -1.4957 0.8826,5-1|H 1.9043 -1.4761 -0.8999,5-1|H -0.4048 -1.6282 0.0018,3-1|H 3.9792 -0.7148 -0.0018,4-1|H 3.2509 0.4557 0.8648,4-1|H -3.5642 -0.6062 -1.0E-4,1-1',
  'glyoxal|C2H2O2|7860|3d|6|5|O -1.7048 0.1501 0|O 1.7049 -0.1501 0|C -0.6235 -0.4105 0,0-2|C 0.6234 0.4105 0,1-2,2-1|H -0.4741 -1.5013 -9.0E-4,2-1|H 0.4741 1.5014 0,3-1',
  'glyoxylamide|C2H3NO2|11708045|3d|8|7|O 0.7839 -1.2638 0.011|O -1.7992 0.0066 0.3022|N 1.3639 0.9849 0.1521|C 0.5217 -0.0745 -0.0556,0-2,2-1|C -0.8703 0.3468 -0.4097,1-2,3-1|H -0.9602 0.9577 -1.3217,4-1|H 2.3376 0.8384 0.3967,2-1|H 1.0547 1.9485 0.0721,2-1',
  'glyoxylic acid|C2H2O3|760|3d|7|6|O -0.3847 1.3162 -3.0E-4|O -1.6058 -0.6319 -0.0022|O 1.7808 0.0058 -0.0018|C -0.5636 -0.0111 0.0028,0-1,1-2|C 0.7733 -0.679 0.0015,2-2,3-1|H 0.7519 -1.7797 0.0034,4-1|H -1.2346 1.806 -0.0040,0-1',
  'glyoxylonitrile|C2HNO|3843063|3d|5|4|O -1.6311 -0.384 0|N 1.7553 -0.1913 2.0E-4|C -0.7577 0.4708 2.0E-4,0-2|C 0.6335 0.1045 -4.0E-4,1-3,2-1|H -0.9683 1.5516 0.0014,2-1',
  'glyoxyloylcarbamic acid|C3H3NO4|20262684|3d|11|10|O 2.5842 1.1119 -0.04|O -0.8984 -1.4719 0.075|O 2.0007 -1.0739 -0.1701|O -2.9072 0.5126 -0.4799|N 0.3579 0.5281 0.1245|C -0.7838 -0.2607 0.1672,1-2,4-1|C 1.6735 0.1014 -0.0385,0-1,2-2,4-1|C -2.0269 0.5525 0.3618,3-2,5-1|H 0.225 1.5316 0.2227,4-1|H -2.0591 1.1501 1.2863,7-1|H 2.1761 1.996 0.0748,0-1',
  'guanidine|CH5N3|3520|3d|9|8|N -0.7372 -1.1253 0|N -0.6615 1.1693 0|N 1.3504 -0.0414 0|C 0.0483 -0.0026 0,0-1,1-1,2-2|H -0.3272 -2.053 -3.0E-4,0-1|H -1.7495 -1.0635 -9.0E-4,0-1|H -0.1948 2.0697 4.0E-4,1-1|H -1.6757 1.1725 9.0E-4,1-1|H 1.7069 0.9207 0,2-1',
  'guanidinocarbamic acid|C2H6N4O2|21875950|3d|14|13|O -2.6665 -0.9682 4.0E-4|O -2.1574 1.2394 -3.0E-4|N -0.4874 -0.3766 0|N 0.5129 0.531 0,2-1|N 2.9165 0.7543 2.0E-4|N 1.9403 -1.3049 -4.0E-4|C 1.7299 0.0545 2.0E-4,3-2,4-1,5-1|C -1.7883 0.0705 -1.0E-4,0-1,1-2,2-1|H -0.2936 -1.3659 0.0011,2-1|H 2.9256 1.7686 2.0E-4,4-1|H 3.8127 0.2799 -1.0E-4,4-1|H 1.2237 -2.0159 -0.0023,5-1|H 2.8905 -1.6626 -5.0E-4,5-1|H -3.5975 -0.659 5.0E-4,0-1',
  'guanidinomethylcarbamic acid|C3H8N4O2|21135494|3d|17|16|O 3.4181 -0.8994 -0.0042|O 2.7009 1.249 0.0185|N 1.1877 -0.5174 -0.0128|N -1.1963 -0.6104 0.0039|N -3.5113 -0.8033 0.0146|N -2.6459 1.3049 -0.0124|C -0.0318 0.2693 -0.0122,2-1,3-1|C -2.3656 -0.0432 0.0017,3-2,4-1,5-1|C 2.4443 0.0505 0.0027,0-1,1-2,2-1|H -0.0137 0.894 -0.9126,6-1|H -0.0033 0.913 0.8744,6-1|H 1.1091 -1.5293 -0.0288,2-1|H -3.4675 -1.8165 0.0263,4-1|H -4.4311 -0.3763 0.0139,4-1|H -1.9161 2.0084 -0.0233,5-1|H -3.6034 1.64 -0.0137,5-1|H 4.3151 -0.5024 0.0057,0-1',
  'hydantoic acid|C3H6N2O3|10020|3d|14|13|O -1.2801 1.2363 0.5483|O -2.8405 -0.3699 0.1833|O 1.5727 -0.9137 1.0194|N 0.5952 0.0705 -0.8474|N 2.7107 0.6741 -0.1865|C -0.6628 -0.6388 -0.8068,3-1|C -1.7092 0.0689 0.0151,0-1,1-2,5-1|C 1.6139 -0.1275 0.0746,2-2,3-1,4-1|H -0.5003 -1.6335 -0.3816,5-1|H -1.0223 -0.7205 -1.8362,5-1|H 0.7301 0.7662 -1.5746,3-1|H 2.7265 1.3168 -0.9713,4-1|H 3.5364 0.6424 0.402,4-1|H -1.9786 1.6772 1.0775,0-1',
  'hydrazinecarboxylic acid|CH4N2O2|160470|3d|9|8|O 1.5911 0.7296 0|O 0.5568 -1.2868 0|N -0.7074 0.6382 0|N -1.922 -0.0192 0,2-1|C 0.4815 -0.0618 0,0-1,1-2,2-1|H -0.7157 1.6531 1.0E-4,2-1|H -2.4376 0.3129 0.814,3-1|H -2.4375 0.3126 -0.8141,3-1|H 2.4165 0.1994 0,0-1',
  'hydrazine|H4N2|9321|3d|6|5|N 0.7101 0 0|N -0.7101 0 0,0-1|H 1.0429 -0.5396 0.7978,0-1|H 1.0453 -0.4863 -0.8305,0-1|H -1.0453 -0.9592 -0.0786,1-1|H -1.0429 0.4854 -0.8318,1-1',
  'hydrazino-methyl-(methylamino)amine|C2H10N4|23459307|3d|16|15|N -0.0125 0.3096 -0.24|N -1.3484 0.2953 0.3082,0-1|N 0.8522 -0.5686 0.4942,0-1|N 2.0459 -0.8472 -0.2304,2-1|C 0.5167 1.667 -0.0853,0-1|C -2.0539 -0.8562 -0.2468,1-1|H -1.294 0.2087 1.3226,1-1|H 1.5071 1.769 -0.545,4-1|H 0.592 1.9768 0.9654,4-1|H -0.1294 2.3878 -0.602,4-1|H 0.3724 -1.4484 0.6734,2-1|H -2.0814 -0.8177 -1.3416,5-1|H -3.0916 -0.837 0.1022,5-1|H -1.6253 -1.8137 0.0659,5-1|H 1.8041 -1.3273 -1.0961,3-1|H 2.6159 -1.4989 0.3067,3-1',
  'hydrazinocarbamic acid|CH5N3O2|18469545|3d|11|10|O -1.8981 0.9612 0.0524|O -1.2979 -1.2233 0.1018|N 0.284 0.4658 -0.1615|N 1.3568 -0.3976 -0.235,2-1|N 2.5378 0.237 0.237,3-1|C -0.9826 -0.0432 0.0052,0-1,1-2,2-1|H 0.4556 1.4629 -0.2339,2-1|H 1.4785 -0.6381 -1.2183,3-1|H 2.7459 1.0392 -0.356,4-1|H 3.3235 -0.4035 0.1329,4-1|H -2.8098 0.6188 0.1707,0-1',
  'hydrazinomethanol|CH6N2O|13071515|3d|10|9|O 1.81 0.1297 -0.0055|N -0.5393 0.5157 0.0050|N -1.7945 -0.1645 -0.0053,1-1|C 0.5238 -0.4808 0.0058,0-1,1-1|H 0.4644 -1.1165 -0.8845,3-1|H 0.4713 -1.1238 0.892,3-1|H -0.4727 1.0847 0.848,1-1|H -2.5415 0.526 -0.0673,2-1|H -1.9297 -0.6421 0.8855,2-1|H 1.8196 0.7751 0.7216,0-1',
  'hydrazinomethyl(methyl)amine|C2H9N3|20776928|3d|14|13|N -1.1827 0.4924 -8.0E-4|N 1.2016 0.5049 9.0E-4|N 2.3602 -0.3306 -0.0021,1-1|C 0.0144 -0.3487 0.0032,0-1,1-1|C -2.3935 -0.3179 -0.0012,0-1|H 0.0127 -0.9824 -0.8925,3-1|H 0.0142 -0.9959 0.8897,3-1|H -1.1748 1.0847 0.8289,0-1|H 1.2034 1.0689 0.85,1-1|H -2.4472 -0.9494 -0.8939,4-1|H -3.2701 0.3372 -0.0085,4-1|H -2.4536 -0.951 0.8901,4-1|H 2.4308 -0.8042 -0.9023,2-1|H 3.1894 0.2583 0.0664,2-1',
  'hydrazinomethylamine|CH7N3|20736974|3d|11|10|N -0.5349 -0.5117 0.0107|N 1.8213 -0.1428 -0.0108|N -1.8005 0.1513 -0.0109,0-1|C 0.5142 0.5033 0.0111,0-1,1-1|H 0.4324 1.1583 -0.8643,3-1|H 0.4513 1.128 0.9094,3-1|H -0.446 -1.0774 -0.8328,0-1|H 1.8965 -0.7692 0.7897,1-1|H 1.8883 -0.7337 -0.8385,1-1|H -2.5369 -0.5501 -0.0807,2-1|H -1.9491 0.6208 0.882,2-1',
  'hydrazinomethylhydrazine|CH8N4|12198795|3d|13|12|N 1.1919 -0.5059 0|N -1.192 -0.5059 0|N 2.347 0.3346 0.0017,0-1|N -2.3469 0.3347 0.0017,1-1|C 0 0.3425 -0.0034,0-1,1-1|H 0 0.9772 0.8925,4-1|H 0 0.9911 -0.89,4-1|H 1.1978 -1.0824 -0.8406,0-1|H -1.198 -1.0823 -0.8406,1-1|H 2.4156 0.8193 -0.8928,2-1|H 3.1786 -0.2511 0.0654,2-1|H -3.1786 -0.2509 0.0656,3-1|H -2.4156 0.8194 -0.8927,3-1',
  'hydrazinooxyhydrazine|H6N4O|17994423|3d|11|10|O 0 -0.2591 -0.3126|N -1.1935 0.4965 0.0195,0-1|N 1.1934 0.4964 0.0195,0-1|N -2.3157 -0.3669 0.1368,1-1|N 2.3157 -0.3669 0.1368,2-1|H -1.3003 1.0521 -0.8286,1-1|H 1.3003 1.052 -0.8286,2-1|H -2.425 -0.8917 -0.7299,3-1|H -3.1595 0.1957 0.2365,3-1|H 3.1594 0.1958 0.2366,4-1|H 2.4251 -0.8916 -0.7299,4-1',
  'hydrazinoperoxyhydrazine|H6N4O2|22408774|3d|12|11|O 0.6498 0.6022 0.3236|O -0.6496 0.6017 -0.3237,0-1|N 1.4985 -0.438 -0.2279,0-1|N -1.4988 -0.4379 0.2284,1-1|N 2.8645 -0.164 0.0458,2-1|N -2.8644 -0.1639 -0.0462,3-1|H 1.2102 -1.231 0.3439,2-1|H -1.2103 -1.2314 -0.3425,3-1|H 3.435 -0.9272 -0.3153,4-1|H 3.1451 0.6675 -0.472,4-1|H -3.4354 -0.9267 0.3153,5-1|H -3.1451 0.6681 0.4706,5-1',
  'hydrazinourea|CH6N4O|20455534|3d|12|11|O 1.1192 1.2766 0.1118|N -0.2595 -0.5559 -0.2807|N -1.3886 0.216 -0.4603,1-1|N -2.3951 -0.1469 0.4755,2-1|N 1.975 -0.853 0.1519|C 0.949 0.0631 0.0017,0-2,1-1,4-1|H -0.3439 -1.564 -0.3559,1-1|H -1.7288 0.0286 -1.4025,2-1|H -2.0545 0.0429 1.4168,3-1|H -3.2054 0.4564 0.3416,3-1|H 1.8153 -1.8503 0.0574,4-1|H 2.9212 -0.553 0.3616,4-1',
  'hydrogen bromide|BrH|260|3d|2|1|Br 0 0 0|H 0.6731 -0.2281 -1.2649,0-1',
  'hydrogen chloride|ClH|313|3d|2|1|Cl 0 0 0|H 0.6058 -0.2053 -1.1384,0-1',
  'hydrogen fluoride|FH|14917|3d|2|1|F 0 0 0|H 0.4358 -0.1477 -0.8188,0-1',
  'hydroisocyanic acid|CHN|6432654|3d|3|2|N 0.585 0 0|C -0.585 0 0,0-3|H 1.5959 0 0,0-1',
  'hydroperoxy(dimethoxy)methane|C3H8O4|11147679|3d|15|14|O 0.0635 1.0005 0.6083|O -1.1975 -0.739 -0.4489|O 1.1458 -0.8104 -0.5068|O 2.3033 -0.4962 0.3171,2-1|C 0.0043 -0.3889 0.252,0-1,1-1,2-1|C 0.0503 1.8689 -0.5175,0-1|C -2.3697 -0.4349 0.2958,1-1|H 0.0172 -0.9606 1.188,4-1|H -0.8688 1.7502 -1.0979,5-1|H 0.9204 1.6948 -1.1567,5-1|H 0.0943 2.8987 -0.1522,5-1|H -3.2352 -0.784 -0.2741,6-1|H -2.4737 0.6427 0.4497,6-1|H -2.3579 -0.9533 1.2594,6-1|H 2.5502 0.3134 -0.1611,3-1',
  'hydroperoxy(dimethyl)phosphine|C2H7O2P|22000713|3d|12|11|P -0.4023 0.0184 -0.606|O 0.7704 0.6277 0.3281,0-1|O 2.0605 0.0922 -0.0585,1-1|C -1.837 0.8855 0.1422,0-1|C -0.5916 -1.6238 0.1942,0-1|H -1.8068 1.9509 -0.1046,3-1|H -1.8434 0.7888 1.232,3-1|H -2.7747 0.4751 -0.2438,3-1|H 0.2665 -2.2624 -0.0352,4-1|H -1.4918 -2.1246 -0.1741,4-1|H -0.6696 -1.5353 1.2819,4-1|H 2.0697 -0.6241 0.5984,2-1',
  'hydroperoxy(methoxy)methane|C2H6O3|13462249|3d|11|10|O -1.2821 0.5425 -0.2305|O 0.8904 -0.3942 -0.3334|O 2.2309 -0.1172 0.1561,1-1|C 0.07 0.6309 0.2181,0-1,1-1|C -1.9092 -0.662 0.1897,0-1|H 0.0987 0.5871 1.3133,3-1|H 0.4544 1.6048 -0.1025,3-1|H -1.4244 -1.5311 -0.2645,4-1|H -2.9517 -0.6379 -0.1393,4-1|H -1.8905 -0.7457 1.2807,4-1|H 2.2109 -0.7707 0.8761,2-1',
  'hydroperoxy(methyl)amine|CH5NO2|19372442|3d|9|8|O 0.4984 0.4736 0.1355|O 1.7998 -0.1108 -0.1215,0-1|N -0.5309 -0.5483 0.1023,0-1|C -1.7673 0.1855 -0.1163,2-1|H -1.7691 0.6569 -1.1041,3-1|H -1.9181 0.9569 0.6462,3-1|H -2.6159 -0.5037 -0.0731,3-1|H -0.5077 -0.8705 1.0692,2-1|H 1.7646 -0.0030 -1.0869,1-1',
  'hydroperoxy(methyl)diazene|CH4N2O2|21429744|3d|9|8|O 1.1208 -0.4977 3.0E-4|O 2.2839 0.3669 1.0E-4,0-1|N -1.0634 -0.4617 -3.0E-4|N -0.0497 0.2617 -5.0E-4,0-1,2-2|C -2.2916 0.3308 4.0E-4,2-1|H -2.3527 0.9623 -0.8922,4-1|H -2.3517 0.9622 0.8931,4-1|H -3.155 -0.3408 9.0E-4,4-1|H 2.3594 0.4271 0.9673,1-1',
  'hydroperoxy(oxido)ammonium|H3NO3|23183486|3d|7|6|O -0.4858 -0.4907 0|O 1.7345 -0.1398 0|O -1.7884 0.1444 0,0-1|N 0.5397 0.4861 0,0-1,1-1|H 0.4099 1.1059 0.8223,3-1|H 0.4095 1.1057 -0.8225,3-1|H -1.8777 0.1814 0.9672,2-1',
  'hydroperoxyacetylene|C2H2O2|20684099|3d|6|5|O -0.686 0.6466 -2.0E-4|O -1.5321 -0.5322 0,0-1|C 0.5505 0.1619 5.0E-4,0-1|C 1.6676 -0.2764 -3.0E-4,2-3|H -2.3746 -0.047 -4.0E-4,1-1|H 2.6589 -0.6656 -0.0010,3-1',
  'hydroperoxydiazene|H2N2O2|20795037|3d|6|5|O -0.474 0.4979 0|O -1.7608 -0.1689 0,0-1|N 0.5598 -0.4391 0,0-1|N 1.675 0.1101 0,2-2|H -2.2914 0.6455 3.0E-4,1-1|H 2.4341 -0.5802 0,3-1',
  'hydroperoxyethane|C2H6O2|62472|3d|10|9|O -0.5117 0.5314 0|O -1.7935 -0.1541 0,0-1|C 0.463 -0.5008 0,0-1|C 1.8421 0.1234 0,2-1|H 0.3335 -1.1235 0.8918,2-1|H 0.3345 -1.124 -0.8916,2-1|H 2.6193 -0.6459 2.0E-4,3-1|H 1.9768 0.7614 -0.8797,3-1|H 1.9767 0.7618 0.8795,3-1|H -1.9584 -0.0568 -0.9534,1-1',
  'hydroperoxyethylene|C2H4O2|19805130|3d|8|7|O -0.5437 -0.5609 0|O -1.7443 0.2521 0,0-1|C 0.4985 0.3238 0,0-1|C 1.7895 -0.0149 0,2-2|H 0.2023 1.3647 -5.0E-4,2-1|H 2.5605 0.7474 -2.0E-4,3-1|H 2.0943 -1.0555 2.0E-4,3-1|H -1.9492 0.1315 0.9434,1-1',
  'hydroperoxymethane|CH4O2|18199|3d|7|6|O 0.018 0.5812 0|O -1.1505 -0.2837 0,0-1|C 1.1324 -0.2975 0,0-1|H 1.1149 -0.928 0.8937,2-1|H 2.0474 0.3004 0.0064,2-1|H 1.1222 -0.9196 -0.8998,2-1|H -1.3269 -0.2128 -0.9537,1-1',
  'hydroperoxymethanol|CH4O3|167497|3d|8|7|O 0.51 -0.5396 0|O -1.7919 -0.1057 0|O 1.7744 0.1781 0,0-1|C -0.4926 0.4672 0,0-1,1-1|H -0.3946 1.0743 0.9054,3-1|H -0.385 1.1117 -0.8791,3-1|H -2.0236 -0.2892 -0.9262,1-1|H 1.9415 0.0855 0.9536,2-1',
  'hydroperoxymethanone|CHO3|6326782|2d|5|4|O 3.732 -0.25|O 4.5981 0.25,0-1|O 2.0 -0.25|C 2.866 0.25,0-1,2-2|H 5.135 -0.06,1-1',
  'hydroperoxymethyl(dimethyl)amine|C3H9NO2|5246236|3d|15|14|O -1.3823 0.3751 -0.299|O -2.6013 -0.241 0.2006,0-1|N 0.9951 -0.01 -0.3228|C -0.3229 -0.4952 0.109,0-1,2-1|C 2.0404 -0.9487 0.0885,2-1|C 1.2709 1.3198 0.2237,2-1|H -0.5115 -1.4771 -0.3416,3-1|H -0.3615 -0.6032 1.2008,3-1|H 1.8642 -1.937 -0.3507,4-1|H 2.0934 -1.0596 1.1777,4-1|H 3.0201 -0.6162 -0.2727,4-1|H 2.2535 1.6745 -0.1079,5-1|H 1.2549 1.3282 1.3197,5-1|H 0.5419 2.0525 -0.1388,5-1|H -2.8594 -0.6493 -0.6435,1-1',
  'hydroperoxymethyl(isopropenyl)amine|C4H9NO2|18740265|3d|16|15|O 2.064 0.594 0.0010|O 3.226 -0.2801 -0.0026,0-1|N -0.2772 0.4977 0.0038|C -1.5258 -0.0588 3.0E-4,2-1|C 0.9369 -0.2777 3.0E-4,0-1,2-1|C -2.6768 0.9078 -0.0030,3-1|C -1.747 -1.3828 3.0E-4,3-2|H -0.2088 1.5097 0.0040,2-1|H 0.9891 -0.9051 -0.8971,4-1|H 0.9903 -0.9098 0.8944,4-1|H -2.6391 1.5475 0.8853,5-1|H -3.6472 0.4 -0.0054,5-1|H -2.6344 1.5469 -0.8915,5-1|H -0.9477 -2.1153 0.0029,6-1|H -2.758 -1.779 -0.0023,6-1|H 3.4052 -0.2113 0.9508,1-1',
  'hydroperoxymethyl-[2-(methylamino)ethyl]amine|C4H12N2O2|21528524|3d|20|19|O -2.987 0.5485 0.0043|O -4.1479 -0.3277 0.0015,0-1|N -0.6124 0.4414 -0.0014|N 2.9923 -0.5153 0.0115|C 0.5457 -0.4456 -0.0094,2-1|C 1.8341 0.3717 0.0015,3-1,4-1|C -1.856 -0.3223 -0.0034,0-1,2-1|C 4.2311 0.2493 -0.0047,3-1|H 0.5213 -1.0964 0.8737,4-1|H 0.5224 -1.0867 -0.8998,4-1|H 1.851 1.0139 0.8911,5-1|H 1.8648 1.0214 -0.8825,5-1|H -0.5892 1.0455 -0.8224,2-1|H 2.9628 -1.1267 -0.8041,3-1|H -1.9091 -0.9567 0.8889,6-1|H -1.9131 -0.9551 -0.8969,6-1|H 4.3108 0.8949 0.876,7-1|H 4.3137 0.863 -0.9077,7-1|H 5.0831 -0.4374 0.0137,7-1|H -4.3273 -0.2519 -0.9512,1-1',
  'hydroperoxyperoxyacetylene|C2H2O4|23550588|3d|8|7|O -0.5194 0.5661 0.7121|O 0.4086 0.9093 -0.3499,0-1|O -1.2902 -0.6128 0.3601,0-1|O -2.3769 -0.2597 -0.5318,2-1|C 1.4285 0.075 -0.1749,1-1|C 2.3494 -0.6779 -0.0157,4-3|H -1.8697 -0.3775 -1.3526,3-1|H 3.1664 -1.3461 0.1258,5-1',
  'hydroperoxyperoxyethylene|C2H4O4|23550590|3d|10|9|O 0.478 -0.3614 0.654|O -0.6433 -0.9295 -0.0762,0-1|O -1.4709 0.1198 -0.6433,1-1|O -2.3534 0.6703 0.3663,2-1|C 1.4022 -0.0275 -0.2807,0-1|C 2.5874 0.5283 -0.0202,4-2|H 1.1236 -0.2572 -1.3007,4-1|H 3.2772 0.7608 -0.8237,5-1|H 2.8852 0.759 0.9966,5-1|H -1.7353 1.3559 0.6706,3-1',
  'hydroperoxyperoxymethane|CH4O4|18335891|3d|9|8|O -1.0154 0.6552 0.1422|O -0.0336 0.1796 -0.8196,0-1|O 0.9801 -0.6229 -0.1609,1-1|O 1.9606 0.2287 0.4829,2-1|C -1.8917 -0.4406 0.3554,0-1|H -2.7141 -0.1061 0.9932,4-1|H -1.3679 -1.2568 0.8609,4-1|H -2.3048 -0.7887 -0.596,4-1|H 1.4919 0.2897 1.3322,3-1',
  'hydroperoxyphosphine|H3O2P|5260047|3d|6|5|P 1.3007 -0.2616 0|O -0.0814 0.5795 0,0-1|O -1.2193 -0.3178 0,1-1|H 0.9762 -1.1786 1.0277,0-1|H 0.9929 -1.1541 -1.0541,0-1|H -1.3063 -0.3637 -0.967,2-1',
  'hydroperoxyurea|CH4N2O3|13828328|3d|10|9|O -1.3316 0.4246 6.0E-4|O 1.2508 1.2393 -5.0E-4|O -2.6051 -0.2661 -4.0E-4,0-1|N -0.2754 -0.4949 -2.0E-4,0-1|N 1.9697 -0.9395 -1.0E-4|C 0.9917 0.0366 6.0E-4,1-2,3-1,4-1|H -0.5133 -1.4794 2.0E-4,3-1|H 1.734 -1.9262 5.0E-4,4-1|H 2.9549 -0.6978 -5.0E-4,4-1|H -2.6878 -0.317 0.9667,2-1',
  'hydroxy(isopropyl)carbamic acid|C4H9NO3|17858093|3d|17|16|O -0.1844 -1.6619 -0.0080|O 2.3008 -0.6798 5.0E-4|O 1.5709 1.4602 0.0029|N 0.0604 -0.2832 -0.0024,0-1|C -1.1526 0.5057 0.0026,3-1|C -1.9505 0.1913 1.261,4-1|C -1.9587 0.2071 -1.2548,4-1|C 1.3141 0.2606 -0.0018,1-1,2-2,3-1|H -0.8918 1.5701 0.0081,4-1|H -2.8442 0.8221 1.3169,5-1|H -2.2796 -0.8533 1.2924,5-1|H -1.3516 0.3773 2.1594,5-1|H -2.2966 -0.8344 -1.2927,6-1|H -1.3626 0.3958 -2.1545,6-1|H -2.8479 0.845 -1.3011,6-1|H -0.0634 -1.8602 -0.9522,0-1|H 3.1927 -0.2714 0.0035,1-1',
  'hydroxy(methyl)carbamic acid|C2H5NO3|19096558|3d|11|10|O -1.3201 1.226 0.0016|O 1.3509 1.1277 -0.0029|O 1.3753 -1.1332 0.0011|N -0.6298 0.0074 6.0E-4,0-1|C -1.5101 -1.1405 -0.0024,3-1|C 0.7337 -0.0875 0.0020,1-1,2-2,3-1|H -2.1394 -1.1023 0.8913,4-1|H -0.9436 -2.075 -0.0089,4-1|H -2.1447 -1.0925 -0.8917,4-1|H -1.4699 1.3434 0.9552,0-1|H 2.328 1.0398 -0.0045,1-1',
  'hydroxy(propyl)carbamic acid|C4H9NO3|17895449|3d|17|16|O 0.0964 1.7929 -0.1103|O 2.2715 0.3279 -0.6809|O 1.4379 -1.5008 0.3554|N 0.2076 0.452 0.2915,0-1|C -0.9403 -0.0235 1.0129,3-1|C -2.2194 0.0598 0.1887,4-1|C -2.1583 -0.7806 -1.0789,5-1|C 1.3048 -0.3277 0.0216,1-1,2-2,3-1|H -1.0445 0.5961 1.9111,4-1|H -0.7781 -1.0545 1.346,4-1|H -3.0584 -0.2864 0.8037,5-1|H -2.4352 1.0999 -0.0826,5-1|H -1.3934 -0.4119 -1.7692,6-1|H -1.9376 -1.827 -0.8454,6-1|H -3.1209 -0.7459 -1.5993,6-1|H 0.4136 2.2428 0.6913,0-1|H 3.0431 -0.2494 -0.8639,1-1',
  'hydroxy-(2-keto-1,1-dimethyl-ethyl)imino-oxido-ammonium|C4H8N2O3|20735727|3d|17|16|O 0.646 -2.0173 0.2511|O -2.6141 0.246 0.7046|O -1.3366 -0.2781 -1.1391|N -0.3361 0.5093 0.748|N -1.3458 0.1526 0.0619,1-1,2-1,3-2|C 0.932 0.3882 0.0223,3-1|C 2.0655 0.8095 0.9484,5-1|C 0.8777 1.2551 -1.2292,5-1|C 1.1115 -1.0655 -0.3681,0-2,5-1|H 1.9557 1.855 1.2578,6-1|H 3.0418 0.6957 0.4639,6-1|H 2.0799 0.1979 1.8583,6-1|H 0.3391 2.1935 -1.053,7-1|H 0.4456 0.7665 -2.1079,7-1|H 1.894 1.5287 -1.5415,7-1|H 1.7754 -1.2461 -1.2324,8-1|H -3.21 -0.0702 0.0047,1-1',
  'hydroxy-dimethyl-methylene-phosphorane|C3H9OP|23402997|3d|14|13|P -5.0E-4 -0.0547 -0.0221|O -0.0116 -1.3089 -1.0135,0-1|C -1.4677 -0.0474 0.9289,0-1|C 1.4669 -0.0709 0.9286,0-1|C 0.0129 1.4818 -0.8219,0-2|H -1.5545 -0.9649 1.5185,2-1|H -1.4884 0.7949 1.6268,2-1|H -2.3551 0.0226 0.2927,2-1|H 1.5388 -0.9893 1.5188,3-1|H 2.3551 -0.0156 0.2923,3-1|H 1.5015 0.7713 1.6261,3-1|H 0.0083 1.5528 -1.9196,4-1|H 0.0267 2.425 -0.2555,4-1|H -0.7498 -1.4176 -1.6502,1-1',
  'hydroxy-imino-oxido-ammonium|H2N2O2|11672658|3d|6|5|O 1.3617 0.0872 1.0E-4|O -0.7303 1.0724 1.0E-4|N -0.056 -0.0053 -4.0E-4,0-1,1-1|N -0.5754 -1.1543 1.0E-4,2-2|H 1.4944 1.0501 1.0E-4,0-1|H -1.6002 -1.103 3.0E-4,3-1',
  'hydroxy-methylimino-oxido-ammonium|CH4N2O2|12318129|3d|9|8|O 1.6852 0.5962 5.0E-4|O 0.3937 -1.3112 -1.0E-4|N 0.4079 -0.0353 -4.0E-4,0-1,1-1|N -0.6049 0.7344 -6.0E-4,2-2|C -1.882 0.0159 6.0E-4,3-1|H -1.9917 -0.6037 0.8971,4-1|H -1.9927 -0.6048 -0.895,4-1|H -2.6976 0.7455 6.0E-4,4-1|H 2.2814 -0.1715 9.0E-4,0-1',
  'hydroxycarbamic acid|CH3NO3|16639161|3d|8|7|O -1.5649 0.7221 -0.0017|O 1.8853 -0.0292 -0.0016|O -0.534 -1.2968 -2.0E-4|N 0.6765 0.6777 0.0016,1-1|C -0.463 -0.0738 0.0020,0-1,2-2,3-1|H 0.7251 1.6862 0.0834,3-1|H -2.3941 0.198 -0.0040,0-1|H 2.0942 -0.0093 -0.9509,1-1',
  'hydroxycarbamoperoxoic acid|CH3NO4|20394598|3d|9|8|O -1.0937 0.7844 0.0013|O 2.3355 -0.0603 0.0018|O -0.0848 -1.283 0|O -2.2818 -0.0542 5.0E-4,0-1|N 1.1412 0.6708 -0.0015,1-1|C -0.0164 -0.0578 -0.0022,0-1,2-2,4-1|H 1.2098 1.6779 0.0831,4-1|H 2.5433 -0.0552 -0.9479,1-1|H -2.4539 0.0155 0.9552,3-1',
  'hydroxycyanamide|CH2N2O|22316477|3d|6|5|O -1.641 -0.4544 0|N -0.6597 0.5834 -1.0E-4,0-1|N 1.697 -0.2588 -1.0E-4|C 0.6038 0.1299 3.0E-4,1-1,2-3|H -0.9578 1.3494 -0.6181,1-1|H -2.46 0.0094 0.2441,0-1',
  'hydroxylamine|H3NO|787|3d|5|4|O 0.7247 0 0|N -0.7247 0 0,0-1|H -0.9138 -0.907 0.423,1-1|H -0.9138 0.7044 0.711,1-1|H 0.8842 0.1688 -0.9439,0-1',
  'hydroxymethanone|CHO2|5460610|2d|4|3|O 2.5369 -0.25|O 4.269 -0.25|C 3.403 0.25,0-1,1-2|H 2.0 0.06,0-1',
  'hydroxyurea|CH4N2O2|3657|3d|9|8|O 1.8879 -0.0095 -0.0027|O -0.4855 -1.3044 -3.0E-4|N 0.6761 0.6946 0.0026,0-1|N -1.6135 0.6939 -0.0029|C -0.4649 -0.0745 0.0033,1-2,2-1,3-1|H 0.7173 1.6897 0.1878,2-1|H -1.5733 1.7075 -0.0026,3-1|H -2.5334 0.266 -0.0067,3-1|H 2.0835 -0.0076 -0.955,0-1',
  'hypochlorous acid (1,2-diamino-1-hydroxy-ethyl) ester|C2H7ClN2O2|19809233|3d|14|13|Cl 2.3235 -0.8545 -0.0059|O 0.7083 -0.7947 -0.4592,0-1|O -0.0437 0.4059 1.4491|N 0.5551 1.6042 -0.5243|N -2.0983 -0.9692 0.0046|C 0.0028 0.3603 0.0213,1-1,2-1,3-1|C -1.4478 0.248 -0.4856,4-1,5-1|H -2.0417 1.1064 -0.1492,6-1|H -1.4713 0.218 -1.5812,6-1|H -0.0199 2.3919 -0.2281,3-1|H 0.5049 1.5822 -1.542,3-1|H -3.0731 -0.9732 -0.2928,4-1|H -2.1089 -0.9611 1.0238,4-1|H 0.727 0.9268 1.7315,2-1',
  'hypochlorous acid (2-chloro-2-keto-ethyl) ester|C2H2Cl2O2|20609809|3d|8|7|Cl -2.3828 -0.9611 -0.0195|Cl 2.8791 -0.3316 -0.0052|O 1.3505 0.3625 -0.0189,1-1|O -1.1068 1.365 0.0011|C 0.2962 -0.5739 0.0294,2-1|C -1.0362 0.1392 0.0131,0-1,3-2,4-1|H 0.3654 -1.161 0.9519,4-1|H 0.3524 -1.2337 -0.8435,4-1',
  'hypochlorous acid (ethoxycarbonimidoyl) ester|C3H6ClNO2|44630582|3d|13|12|Cl 3.0703 -0.1921 4.0E-4|O -0.7368 -0.4516 -2.0E-4|O 1.5181 -0.8212 -1.0E-4,0-1|N 0.6582 1.3772 -1.0E-4|C -1.8808 0.417 2.0E-4,1-1|C -3.139 -0.4247 2.0E-4,4-1|C 0.5101 0.0953 -3.0E-4,1-1,2-1,3-2|H -1.8581 1.0478 0.8955,4-1|H -1.8584 1.0481 -0.895,4-1|H -3.1667 -1.0763 -0.8794,5-1|H -3.1665 -1.0766 0.8795,5-1|H -4.032 0.2066 3.0E-4,5-1|H 1.6593 1.5989 0,3-1',
  'hypochlorous acid (hydroxycarbamoylamino) ester|CH3ClN2O3|22671004|3d|10|9|Cl 3.2255 -0.435 -9.0E-4|O 1.7918 0.4268 0.0444,0-1|O -2.866 -0.2804 0.0207|O -0.7368 1.3664 -0.0177|N 0.6946 -0.4394 -0.0399,1-1|N -1.5597 -0.788 0.0063,2-1|C -0.5494 0.1497 -0.0128,3-2,4-1,5-1|H 0.8848 -1.4342 -0.0517,4-1|H -1.4424 -1.7769 0.1926,5-1|H -3.074 -0.3148 -0.9284,2-1',
  'hypochlorous acid 1,2-dihydroxypropyl ester|C3H7ClO3|21522252|3d|14|13|Cl 2.6019 -0.7307 -0.1257|O -1.6153 0.5307 -0.9735|O 0.9933 -0.4569 -0.513,0-1|O 0.559 1.6881 0.3776|C -1.2099 0.0691 0.3127,1-1|C 0.2979 0.2919 0.4838,2-1,3-1,4-1|C -1.6271 -1.3921 0.4381,4-1|H -1.7469 0.674 1.0526,4-1|H 0.5855 -0.045 1.4885,5-1|H -1.1915 -2.0009 -0.3615,6-1|H -2.7145 -1.4882 0.3454,6-1|H -1.3239 -1.8077 1.4037,6-1|H -2.5797 0.4224 -1.0356,1-1|H 1.3892 1.8589 0.854,3-1',
  'hypochlorous acid 1-hydroxyethyl ester|C2H5ClO2|21566799|3d|10|9|Cl 2.154 -0.0102 -0.1796|O 0.6682 -0.5232 0.4057,0-1|O -0.7468 1.3483 0.1325|C -0.4321 0.0324 -0.3091,1-1,2-1|C -1.6433 -0.8473 -0.0494,3-1|H -0.2252 0.0613 -1.3853,3-1|H -1.8617 -0.9079 1.0231,4-1|H -2.5338 -0.448 -0.5452,4-1|H -1.4637 -1.8688 -0.4,4-1|H -1.3065 1.2848 0.9244,2-1',
  'hypochlorous acid 1-hydroxypropyl ester|C3H7ClO2|21797785|3d|13|12|Cl 2.2398 0.9215 -0.203|O 0.7569 0.5399 0.4816,0-1|O 0.4643 -1.7503 0.0062|C -1.4486 -0.3334 0.1202|C 0.0264 -0.4234 -0.2733,1-1,2-1,3-1|C -2.0387 1.0457 -0.1317,3-1|H -1.5595 -0.5735 1.1852,3-1|H -2.0227 -1.0904 -0.4273,3-1|H 0.1203 -0.2342 -1.3506,4-1|H -1.9438 1.3249 -1.1859,5-1|H -3.1025 1.0527 0.1264,5-1|H -1.5427 1.8107 0.4737,5-1|H 1.2353 -1.9198 -0.5613,2-1',
  'hypochlorous acid 2-chloroethyl ester|C2H4Cl2O|20074283|3d|9|8|Cl -2.0849 0.8786 -0.1465|Cl 2.4647 0.3012 -0.1252|O 0.8617 0.2615 0.358,1-1|C 0.0951 -0.742 -0.2939,2-1|C -1.3366 -0.6994 0.2076,0-1,3-1|H 0.5262 -1.7256 -0.0745,3-1|H 0.1246 -0.5826 -1.3785,3-1|H -1.9429 -1.476 -0.2666,4-1|H -1.3723 -0.8284 1.2932,4-1',
  'hypochlorous acid 2-chlorosylethynyl ester|C2Cl2O2|23546182|2d|6|5|Cl 2.866 -0.75|Cl 6.3301 0.25|O 5.4641 0.75,1-1|O 2.0 -0.25,0-2|C 3.732 -0.25,0-1|C 4.5981 0.25,2-1,4-3',
  'hypochlorous acid 2-cyanoethyl ester|C3H4ClNO|21930891|3d|10|9|Cl 2.7838 0.642 -0.1198|O 1.2342 0.2507 0.3792,0-1|N -2.3137 0.9828 -0.1097|C 0.6587 -0.8292 -0.3458,1-1|C -0.7429 -1.1077 0.179,3-1|C -1.6201 0.0614 0.0171,2-3,4-1|H 0.6225 -0.5727 -1.4119,3-1|H 1.28 -1.7235 -0.2199,3-1|H -0.6904 -1.361 1.2442,4-1|H -1.1688 -1.969 -0.3467,4-1',
  'hypochlorous acid 2-methoxyethyl ester|C3H7ClO2|11480416|3d|13|12|Cl -3.1962 0.2279 0.0017|O 1.7846 0.5029 -0.0092|O -1.7012 -0.5257 -0.0049,0-1|C 0.6898 -0.4052 -3.0E-4,1-1|C -0.6063 0.3824 0.0069,2-1,3-1|C 3.0292 -0.1822 0.0059,1-1|H 0.7298 -1.0521 -0.8851,3-1|H 0.7392 -1.0497 0.8857,3-1|H -0.6521 1.0369 -0.872,4-1|H -0.6539 1.0178 0.8995,4-1|H 3.8314 0.5606 -0.0048,5-1|H 3.1289 -0.8165 -0.8803,5-1|H 3.1241 -0.7854 0.914,5-1',
  'hypochlorous acid 2-methylperoxyethynyl ester|C3H3ClO3|20766443|3d|10|9|Cl 3.4059 0.5328 -0.2748|O -2.1195 -0.4915 0.0351|O -1.2744 0.6698 0.2693,1-1|O 2.3219 -0.7066 0.0241,0-1|C -3.3841 0.0308 -0.3501,1-1|C -0.0343 0.1961 0.1865,2-1|C 1.0846 -0.2315 0.1099,3-1,5-3|H -4.0629 -0.8048 -0.5382,4-1|H -3.2835 0.6205 -1.2659,4-1|H -3.7951 0.649 0.4532,4-1',
  'hypochlorous acid allyl ester|C3H5ClO|21694549|3d|10|9|Cl -2.5683 -0.1401 0.1892|O -1.0285 0.4926 0.0053,0-1|C -0.0325 -0.4924 -0.2314,1-1|C 1.2886 0.1868 -0.3777,2-1|C 2.3407 -0.047 0.4146,3-2|H -0.0231 -1.2103 0.5973,2-1|H -0.2629 -1.0308 -1.1579,2-1|H 1.3928 0.9097 -1.1826,3-1|H 3.2759 0.4784 0.2548,4-1|H 2.2901 -0.7597 1.2302,4-1',
  'hypochlorous acid amidino ester|CH3ClN2O|19087492|3d|8|7|Cl 2.0653 -0.0201 2.0E-4|O 0.565 -0.7664 -2.0E-4,0-1|N -1.693 -0.6345 2.0E-4|N -0.4174 1.3565 0|C -0.5198 0.0646 -2.0E-4,1-1,2-1,3-2|H -2.5892 -0.1599 0,2-1|H -1.7022 -1.6487 -2.0E-4,2-1|H 0.5751 1.6137 -1.0E-4,3-1',
  'hypochlorous acid amino ester|ClH2NO|19073809|3d|5|4|Cl -1.3388 -0.2565 0|O 0.1071 0.5863 0,0-1|N 1.2318 -0.3298 0,1-1|H 1.7426 8.0E-4 -0.8169,2-1|H 1.7426 8.0E-4 0.8169,2-1',
  'hypochlorous acid aminomethyl ester|CH4ClNO|23453599|3d|8|7|Cl 1.9991 -0.1431 0|O 0.4546 0.5113 0,0-1|N -1.8905 0.1159 0|C -0.5632 -0.4842 0,1-1,2-1|H -0.4546 -1.1167 -0.8883,3-1|H -0.4581 -1.1084 0.894,3-1|H -2.5943 -0.6197 -0.0462,2-1|H -2.0056 0.6744 -0.8445,2-1',
  'hypochlorous acid chloro ester|Cl2O|24646|3d|3|2|Cl 1.3742 -0.3183 0|Cl -1.3742 -0.3183 0|O 0 0.6366 0,0-1,1-1',
  'hypochlorous acid chloromethyl ester|CH2Cl2O|22165529|3d|6|5|Cl 2.0909 0.1543 0|Cl -2.0663 -0.0857 0|O -0.4912 0.4885 0,1-1|C 0.4666 -0.557 0,0-1,2-1|H 0.3656 -1.1733 0.8986,3-1|H 0.3656 -1.1734 -0.8985,3-1',
  'hypochlorous acid chlorooxy ester|Cl2O2|123287|3d|4|3|Cl 2.0428 -0.1286 0|Cl -2.0427 0.1285 0|O 0.5004 0.5248 0,0-1|O -0.5005 -0.5248 0,1-1,2-1',
  'hypochlorous acid chlorooxymethyl ester|CH2Cl2O2|21651612|3d|7|6|Cl -2.5825 0.3777 0|Cl 2.5825 0.3777 0|O -1.1681 -0.5236 0,0-1|O 1.1681 -0.5236 0,1-1|C 0 0.2917 0,2-1,3-1|H 0 0.9201 -0.8988,4-1|H 0 0.9202 0.8987,4-1',
  'hypochlorous acid ethyl ester|C2H5ClO|136439|3d|9|8|Cl -2.0128 -0.1154 0|O -0.4506 0.4897 0,0-1|C 0.5504 -0.517 0,1-1|C 1.913 0.1427 0,2-1|H 0.4426 -1.1442 0.892,2-1|H 0.4425 -1.1442 -0.892,2-1|H 2.7099 -0.6062 0,3-1|H 2.0309 0.7841 -0.8796,3-1|H 2.0309 0.7842 0.8796,3-1',
  'hypochlorous acid ethylamino ester|C2H6ClNO|19921853|3d|11|10|Cl 2.5321 -0.33 -0.137|O 1.1187 0.5354 0.1004,0-1|N -0.0171 -0.363 0.1852,1-1|C -1.172 0.4794 -0.0993,2-1|C -2.4617 -0.3218 -0.0493,3-1|H -1.2299 1.3035 0.6216,3-1|H -1.0716 0.9183 -1.0989,3-1|H -2.4504 -1.1352 -0.7826,4-1|H -2.618 -0.7575 0.9433,4-1|H -3.3171 0.3233 -0.2736,4-1|H -0.01 -0.5909 1.1789,2-1',
  'hypochlorous acid ethynyl ester|C2HClO|22949366|3d|5|4|Cl 1.7593 -0.5057 0|O 0.5885 0.6899 0,0-1|C -0.6257 0.1517 0,1-1|C -1.7222 -0.336 0,2-3|H -2.695 -0.769 1.0E-4,3-1',
  'hypochlorous acid hydroxy ester|ClHO2|17777387|3d|4|3|Cl -1.3371 -0.2566 0|O 0.108 0.5873 0,0-1|O 1.229 -0.3307 0,1-1|H 1.3014 -0.3944 0.9672,2-1',
  'hypochlorous acid isocyanato ester|CClNO2|20778733|3d|5|4|Cl 2.4705 0.0578 0|O 0.8988 -0.5215 0,0-1|O -2.2346 -0.2263 0|N -0.013 0.5361 0,1-1|C -1.1216 0.1539 0,2-2,3-2',
  'hypochlorous acid isopropyl ester|C3H7ClO|12936775|3d|12|11|Cl 2.1082 -0.0668 0.1042|O 0.6058 -0.6995 -0.2736,0-1|C -0.4754 0.0040 0.3305,1-1|C -0.4557 1.4508 -0.1387,2-1|C -1.7829 -0.6885 -0.0224,2-1|H -0.3556 -0.0309 1.4207,2-1|H -1.3648 1.9743 0.1764,3-1|H 0.3902 2.0104 0.2729,3-1|H -0.3835 1.511 -1.2305,3-1|H -2.6381 -0.1898 0.4437,4-1|H -1.7631 -1.7322 0.3094,4-1|H -1.9347 -0.7066 -1.1074,4-1',
  'hypochlorous acid methoxymethyl ester|C2H5ClO2|22181117|3d|10|9|Cl 2.4569 -0.1731 0.1788|O -1.3373 0.5114 -0.2326|O 0.8919 -0.26 -0.4167,0-1|C -0.0077 0.5934 0.2827,1-1,2-1|C -2.0038 -0.6716 0.1879,1-1|H 0.3178 1.6306 0.1479,3-1|H -0.0048 0.3661 1.3561,3-1|H -3.004 -0.678 -0.2535,4-1|H -2.104 -0.6878 1.2774,4-1|H -1.4655 -1.5603 -0.1547,4-1',
  'hypochlorous acid methyl ester|CH3ClO|79056|3d|6|5|Cl 1.3568 0.2388 0|O -0.1203 -0.5548 0,0-1|C -1.2365 0.316 0,1-1|H -1.2332 0.9429 0.8971,2-1|H -2.148 -0.2878 0,2-1|H -1.2332 0.9429 -0.8971,2-1',
  'hypochlorous acid methylamino ester|CH4ClNO|18726904|3d|8|7|Cl 1.9582 0.1271 0.1213|O 0.4327 -0.5125 -0.1365,0-1|N -0.5683 0.5383 -0.1202,1-1|C -1.8226 -0.1529 0.1354,2-1|H -1.8246 -0.5949 1.1368,3-1|H -2.0051 -0.9416 -0.6021,3-1|H -2.6515 0.5592 0.0821,3-1|H -0.549 0.8315 -1.0964,2-1',
  'hypochlorous acid propyl ester|C3H7ClO|10986156|3d|12|11|Cl 2.6039 0.3138 -0.0012|O 1.1437 -0.5067 -0.0028,0-1|C -1.2498 -0.5033 0.0029|C 0.0097 0.3493 0.0052,1-1,2-1|C -2.5075 0.347 -0.0040,2-1|H -1.2443 -1.1658 -0.8711,2-1|H -1.25 -1.1618 0.8798,2-1|H 0.0323 0.9916 -0.883,3-1|H 0.036 0.9816 0.9004,3-1|H -2.5457 0.9839 -0.8934,4-1|H -3.3968 -0.2912 -0.0050,4-1|H -2.5515 0.9895 0.8812,4-1',
  'hypochlorous acid vinyl ester|C2H3ClO|14849355|3d|7|6|Cl -1.9604 0.2188 0|O -0.4745 -0.543 0,0-1|C 0.573 0.3354 0,1-1|C 1.862 -0.0112 0,2-2|H 0.2941 1.3811 1.0E-4,2-1|H 2.6378 0.7461 1.0E-4,3-1|H 2.1602 -1.0537 0,3-1',
  'hypochlorous acid|ClHO|24341|3d|3|2|Cl -0.8367 0 0|O 0.8367 0 0,0-1|H 1.1755 0.6566 -0.6315,1-1',
  'iminocarbamic acid|CH2N2O2|19036800|3d|7|6|O 1.5072 0.7598 3.0E-4|O 0.5533 -1.2944 0|N -0.7316 0.6565 -2.0E-4|N -1.7614 -0.0475 3.0E-4,2-2|C 0.4325 -0.0744 -3.0E-4,0-1,1-2,2-1|H 2.3538 0.2642 5.0E-4,0-1|H -2.6099 0.5295 3.0E-4,3-1',
  'iminocarbamoperoxoic acid|CH2N2O3|21441414|3d|8|7|O 1.0515 -0.7903 -2.0E-4|O 2.2562 0.0242 -1.0E-4,0-1|O 0.0906 1.2965 0|N -1.1794 -0.6547 2.0E-4|N -2.2082 0.0509 -3.0E-4,3-2|C -0.0107 0.0734 4.0E-4,0-1,2-2,3-1|H 2.4277 -0.051 0.9543,1-1|H -3.0575 -0.5249 -4.0E-4,4-1',
  'iminocyanamide|CHN3|20240252|3d|5|4|N 0.7271 -0.5367 1.0E-4|N 1.4794 0.454 0,0-2|N -1.6576 0.2129 1.0E-4|C -0.5489 -0.1302 -3.0E-4,0-1,2-3|H 2.4673 0.1764 3.0E-4,1-1',
  'iminomethanol|CH2NO|6326781|2d|5|4|O 4.269 0.25|N 2.5369 0.25|C 3.403 -0.25,0-1,1-2|H 4.8059 -0.06,0-1|H 2.0 -0.06,1-1',
  'iminomethanone hydrazone|CH3N3|21396694|3d|7|6|N -1.526 0.4306 0|N -0.5949 -0.5424 0,0-1|N 1.6136 0.2509 0|C 0.5073 -0.1391 1.0E-4,1-2,2-2|H -1.3143 1.1558 -0.6855,0-1|H -2.4312 0.0328 -0.2442,0-1|H 1.6615 1.2434 -0.2557,2-1',
  'iminomethylene(isopropyl)amine|C4H8N2|19917292|3d|14|13|N -0.3088 0 0.6509|N -2.4263 0 -0.358|C 0.8167 -1.0E-4 -0.2897,0-1|C 1.642 1.2595 -0.0724,2-1|C 1.642 -1.2595 -0.0724,2-1|C -1.3656 0 0.1416,0-2,1-2|H 0.4787 -1.0E-4 -1.3373,2-1|H 2.0216 1.3137 0.954,3-1|H 2.498 1.2899 -0.7545,3-1|H 1.0367 2.1556 -0.2472,3-1|H 2.0216 -1.3135 0.954,4-1|H 2.4981 -1.2899 -0.7543,4-1|H 1.0368 -2.1556 -0.2471,4-1|H -2.3588 -1.0E-4 -1.3818,1-1',
  'iminomethylene(methyl)amine|C2H4N2|19917306|3d|8|7|N 0.5543 0.5771 0|N -1.6289 -0.283 0|C 1.6111 -0.4371 0,0-1|C -0.5365 0.1429 0,0-2,1-2|H 1.5609 -1.0702 -0.8937,2-1|H 1.5613 -1.0698 0.894,2-1|H 2.5853 0.0625 -3.0E-4,2-1|H -1.6319 -1.3087 0.0243,1-1',
  'iminomethylene(propyl)amine|C4H8N2|18621664|3d|14|13|N -0.4339 0.2498 -0.3719|N -2.7047 0.0866 0.198|C 1.8692 -0.5519 -0.1954|C 0.4259 -0.7611 0.2457,0-1,2-1|C 2.413 0.8113 0.2081,2-1|C -1.5695 0.1652 -0.0845,0-2,1-2|H 2.4965 -1.334 0.2472,2-1|H 1.9431 -0.6553 -1.2845,2-1|H 0.1096 -1.7693 -0.0535,3-1|H 0.3681 -0.7037 1.3411,3-1|H 1.8687 1.6235 -0.2835,4-1|H 2.3446 0.9556 1.2911,4-1|H 3.4662 0.895 -0.0784,4-1|H -2.8779 -0.6931 0.842,1-1',
  'iminomethylene(vinyl)amine|C3H4N2|21411155|3d|9|8|N -0.0077 0.6024 0|N -2.1693 -0.3121 0|C 0.9755 -0.3427 1.0E-4,0-1|C 2.2865 -0.0834 -1.0E-4,2-2|C -1.0849 0.1357 0,0-2,1-2|H 0.6893 -1.396 2.0E-4,2-1|H 3.0096 -0.8917 0,3-1|H 2.6586 0.9354 -3.0E-4,3-1|H -2.152 -1.3379 -0.0087,1-1',
  'iminomethylene-[(E)-2-isocyanovinyl]amine|C4H3N3|11829363|3d|10|9|N 1.296 -0.7113 -2.0E-4|N -2.3207 0.047 1.0E-4|N 3.1246 0.7604 0|C 0.0919 -0.0722 5.0E-4,0-1|C -1.0797 -0.7138 -1.0E-4,1-1,3-2|C 2.2045 0.0325 -1.0E-4,0-2,2-2|C -3.3167 0.6575 -2.0E-4,1-3|H 0.0754 1.0188 0.0012,3-1|H -1.1318 -1.7972 -0.0010,4-1|H 2.8268 1.7422 -0.0084,2-1',
  'iminomethyleneamine|CH2N2|160435|3d|5|4|N 1.172 0 -1.0E-4|N -1.172 0 -1.0E-4|C 0 1.0E-4 2.0E-4,0-2,1-2|H 1.548 0.2499 0.9212,0-1|H -1.548 0.2498 0.9212,1-1',
  'iminomethylenecarbamic acid|C2H2N2O2|22602616|3d|8|7|O -2.0401 -0.6167 -4.0E-4|O -0.8798 1.3273 0|N 0.1971 -0.7511 3.0E-4|N 2.339 0.2071 -3.0E-4|C -0.8826 0.1004 3.0E-4,0-1,1-2,2-1|C 1.2665 -0.2671 0,2-2,3-2|H -2.8296 -0.0344 -7.0E-4,0-1|H 2.2962 1.2323 -0.0041,3-1',
  'iminomethylenecyanamide|C2HN3|80295|3d|6|5|N 0.0841 0.8279 0|N 1.9765 -0.5598 0|N -2.0372 -0.5008 0|C 1.0244 0.1258 0,0-2,1-2|C -1.0478 0.107 0,0-1,2-3|H 1.7236 -1.5542 -0.0022,1-1',
  'iminomethyleneurea|C2H3N3O|21217053|3d|9|8|O -0.8495 -1.324 -1.0E-4|N -2.0839 0.5907 0|N 0.2025 0.7564 -1.0E-4|N 2.3443 -0.2023 0|C -0.8851 -0.0924 1.0E-4,0-2,1-1,2-1|C 1.2718 0.2717 0,2-2,3-2|H -2.1137 1.6047 0,1-1|H -2.9713 0.0993 0,1-1|H 2.3016 -1.2275 3.0E-4,3-1',
  'iminourea|CH3N3O|20403112|3d|8|7|O 0.4891 1.2985 1.0E-4|N 1.5617 -0.7114 0|N -0.7283 -0.6861 1.0E-4|N -1.7471 0.0303 0,2-2|C 0.4247 0.0686 -1.0E-4,0-2,1-1,2-1|H 1.5073 -1.7244 1.0E-4,1-1|H 2.487 -0.2957 1.0E-4,1-1|H -2.6035 -0.5349 1.0E-4,3-1',
  'isobutane|C4H10|6360|3d|14|13|C 0 0 -0.3603|C -0.5345 1.3473 0.1201,0-1|C 1.4342 -0.2109 0.1201,0-1|C -0.8997 -1.1365 0.1201,0-1|H 0 0 -1.4571,0-1|H -0.5557 1.4007 1.2139,1-1|H 0.0922 2.1671 -0.2469,1-1|H -1.5526 1.5147 -0.2469,1-1|H 1.491 -0.2192 1.214,2-1|H 2.0882 0.5872 -0.2468,2-1|H 1.8308 -1.1634 -0.2469,2-1|H -0.9354 -1.1816 1.2139,3-1|H -0.5355 -2.102 -0.2469,3-1|H -1.923 -1.0036 -0.2469,3-1',
  'isobutoxyphosphine|C4H11OP|21343620|3d|17|16|P 2.8547 0.164 0.1563|O 1.3585 -0.2793 -0.2837,0-1|C -1.0416 0.0136 -0.3261|C 0.3019 0.5586 0.1663,1-1,2-1|C -1.2947 -1.4016 0.198,2-1|C -2.1787 0.9446 0.0892,2-1|H -1.0146 -0.0428 -1.4218,2-1|H 0.4433 1.575 -0.2259,3-1|H 0.3008 0.6073 1.264,3-1|H -1.3031 -1.4233 1.2932,4-1|H -0.5237 -2.097 -0.1491,4-1|H -2.2608 -1.7781 -0.1547,4-1|H -2.2506 1.0242 1.1792,5-1|H -3.1393 0.5775 -0.2874,5-1|H -2.0249 1.9508 -0.3149,5-1|H 2.7956 -0.2437 1.5103,0-1|H 3.5413 -0.9926 -0.2823,0-1',
  'isobutyl-keto-oxido-phosphonium|C4H9O2P|21253551|3d|16|15|P 1.4083 0.5042 -0.0633|O 2.5102 -0.4159 -0.8935,0-1|O 1.7559 0.0836 1.2891,0-2|C -1.3673 0.0042 0.2761|C -0.071 -0.5833 -0.3042,0-1,3-1|C -1.6737 1.3447 -0.3993,3-1|C -2.5624 -0.9374 0.0951,3-1|H -1.241 0.1811 1.3521,3-1|H 0.1203 -1.5691 0.1373,4-1|H -0.1986 -0.7448 -1.382,4-1|H -1.7 1.2484 -1.4904,5-1|H -2.6534 1.7177 -0.0787,5-1|H -0.9496 2.1216 -0.1375,5-1|H -2.7583 -1.1304 -0.9651,6-1|H -3.4683 -0.5097 0.5372,6-1|H -2.3718 -1.8982 0.5847,6-1',
  'isobutylamine|C4H11N|6558|3d|16|15|N -2.0086 0.0029 -0.1042|C 0.4729 -0.0131 -0.3333|C -0.7762 -0.6901 0.2567,0-1,1-1|C 0.5449 1.4409 0.1407,1-1|C 1.767 -0.7407 0.0401,1-1|H 0.3945 -0.0135 -1.4284,1-1|H -0.8379 -1.7207 -0.1102,2-1|H -0.7051 -0.7456 1.349,2-1|H 0.5155 1.5077 1.2338,3-1|H 1.4765 1.9094 -0.1964,3-1|H -0.2734 2.0441 -0.2648,3-1|H 1.916 -0.7517 1.1251,4-1|H 2.6351 -0.2559 -0.4187,4-1|H 1.7386 -1.7784 -0.3083,4-1|H -2.0254 0.1783 -1.1079,0-1|H -2.0462 0.9145 0.348,0-1',
  'isobutylene|C4H8|8255|3d|12|11|C 0 -0.0612 1.0E-4|C -1.2734 0.7314 0,0-1|C 1.2728 0.7323 0,0-1|C 6.0E-4 -1.4025 -1.0E-4,0-2|H -1.324 1.3689 0.8886,1-1|H -1.3238 1.3688 -0.8887,1-1|H -2.1599 0.0883 -2.0E-4,1-1|H 1.3228 1.3698 -0.8887,2-1|H 1.3229 1.3699 0.8886,2-1|H 2.1598 0.09 -2.0E-4,2-1|H 0.9273 -1.9667 -2.0E-4,3-1|H -0.9256 -1.9675 -1.0E-4,3-1',
  'isobutylhydrazine|C4H12N2|542420|3d|18|17|N 1.442 -0.3279 -0.296|N 2.6628 0.2231 0.196,0-1|C -1.0252 0.0211 -0.3357|C 0.3477 0.5411 0.1242,0-1,2-1|C -1.2526 -1.3906 0.2116,2-1|C -2.1748 0.9332 0.1,2-1|H -1.0364 -0.03 -1.4324,2-1|H 0.4931 1.5455 -0.295,3-1|H 0.342 0.6452 1.218,3-1|H -1.1226 -1.4256 1.2988,4-1|H -2.2704 -1.73 -0.0124,4-1|H -0.5753 -2.1203 -0.2428,4-1|H -2.2329 1.0034 1.1914,5-1|H -3.1345 0.5569 -0.2692,5-1|H -2.0355 1.944 -0.2974,5-1|H 1.3288 -1.2589 0.1008,0-1|H 2.6901 0.1373 1.2118,1-1|H 3.4398 -0.3376 -0.1515,1-1',
  'isobutylphosphine|C4H11P|6451630|3d|16|15|P 2.294 0.0073 0.1061|C -0.5371 -0.0137 0.3373|C 0.6553 -0.7675 -0.2728,0-1,1-1|C -0.5344 1.4382 -0.1516,1-1|C -1.8778 -0.6642 -0.019,1-1|H -0.4474 -0.0085 1.4315,1-1|H 0.67 -1.7908 0.1194,2-1|H 0.5498 -0.8424 -1.3611,2-1|H -0.4264 1.5 -1.2402,3-1|H -1.4783 1.9304 0.1111,3-1|H 0.2523 2.036 0.3173,3-1|H -2.043 -0.6645 -1.1017,4-1|H -2.7098 -0.1312 0.4532,4-1|H -1.9048 -1.7024 0.3281,4-1|H 2.0061 0.435 1.424,0-1|H 2.0917 1.2604 -0.5164,0-1',
  'isobutylphosphonous acid|C4H11O2P|19090922|3d|18|17|P 1.4094 0.4886 -0.1936|O 1.7724 0.2432 1.3613,0-1|O 2.4843 -0.5233 -0.8499,0-1|C -1.3546 0.0277 0.2722|C -0.0758 -0.6134 -0.2898,0-1,3-1|C -1.6817 1.3012 -0.5141,3-1|C -2.554 -0.924 0.2139,3-1|H -1.1965 0.3026 1.3232,3-1|H 0.1343 -1.5474 0.245,4-1|H -0.2325 -0.8816 -1.3418,4-1|H -1.7397 1.1051 -1.5905,5-1|H -2.6519 1.7039 -0.2007,5-1|H -0.9508 2.0974 -0.3459,5-1|H -2.7813 -1.2128 -0.8179,6-1|H -3.4466 -0.4556 0.6416,6-1|H -2.3483 -1.8362 0.7835,6-1|H 2.6495 0.6279 1.5735,1-1|H 3.3948 -0.1758 -0.7385,2-1',
  'isobutyramide|C4H9NO|68424|3d|15|14|O -1.0753 1.0509 0.7156|N -1.6698 -0.7785 -0.537|C 0.6857 -0.2249 -0.369|C 1.2872 -1.1935 0.6472,2-1|C 1.5291 1.0446 -0.4606,2-1|C -0.7568 0.1014 0.0038,0-2,1-1,2-1|H 0.6909 -0.7037 -1.3564,2-1|H 2.3159 -1.4545 0.3785,3-1|H 0.7043 -2.1197 0.6951,3-1|H 1.2945 -0.7587 1.6528,3-1|H 1.0905 1.7502 -1.1745,4-1|H 1.5958 1.5531 0.5077,4-1|H 2.5464 0.8136 -0.7933,4-1|H -1.3924 -1.5642 -1.1165,1-1|H -2.6635 -0.6698 -0.3634,1-1',
  'isobutyric acid|C4H8O2|6590|3d|14|13|O -1.6001 -0.7941 0.5631|O -1.121 1.0244 -0.7167|C 0.6834 -0.2161 0.3625|C 1.2773 -1.1782 -0.6593,2-1|C 1.5123 1.0624 0.4551,2-1|C -0.752 0.1015 -0.0049,0-1,1-2,2-1|H 0.6875 -0.6859 1.3541,2-1|H 2.3074 -1.4409 -0.3973,3-1|H 1.2803 -0.7398 -1.6635,3-1|H 0.6935 -2.1038 -0.7079,3-1|H 1.5683 1.5751 -0.5115,4-1|H 2.5337 0.8414 0.7819,4-1|H 1.0693 1.7608 1.1735,4-1|H -2.5355 -0.6079 0.334,0-1',
  'isobutyronitrile|C4H7N|6559|3d|12|11|N 2.0388 0 -0.1402|C -0.5408 0 0.3923|C -1.2001 1.2558 -0.1725,1-1|C -1.1999 -1.2558 -0.1725,1-1|C 0.902 2.0E-4 0.093,0-3,1-1|H -0.6738 0 1.4809,1-1|H -0.7445 2.1598 0.2471,2-1|H -1.0959 1.3087 -1.2625,2-1|H -2.2685 1.2762 0.0672,2-1|H -2.2684 -1.2763 0.0671,3-1|H -1.0957 -1.3088 -1.2624,3-1|H -0.7443 -2.1599 0.2472,3-1',
  'isobutyryl(oxido)ammonium|C4H9NO2|20539952|3d|16|15|O -0.3411 1.3092 0.9118|O -2.2287 -0.2655 -0.8295|N -1.5348 -0.542 0.2969,1-1|C 0.9213 -0.3252 -0.3776|C 1.8092 0.7937 -0.9102,3-1|C 1.6775 -1.2156 0.5999,3-1|C -0.3033 0.2454 0.3087,0-2,2-1,3-1|H 0.58 -0.9278 -1.2276,3-1|H 2.1981 1.4192 -0.099,4-1|H 2.6624 0.3841 -1.4608,4-1|H 1.2482 1.4451 -1.5891,4-1|H 2.0149 -0.649 1.4751,5-1|H 1.0403 -2.0293 0.9628,5-1|H 2.5559 -1.6619 0.1224,5-1|H -2.0708 -0.322 1.1581,2-1|H -1.2986 -1.5489 0.3862,2-1',
  'isocyanato(ketomethylene)amine|C2N2O2|10964407|3d|6|5|O -2.6633 -0.1899 0|O 2.6633 0.1899 0|N -0.4309 0.5455 -1.0E-4|N 0.4309 -0.5455 -1.0E-4,2-1|C -1.545 0.1752 0,0-2,2-2|C 1.545 -0.1752 0,1-2,3-2',
  'isocyanato(methoxy)methane|C3H5NO2|62609|3d|11|10|O -1.8583 -0.5369 -0.1911|O 2.7155 -0.0156 0.225|N 0.4725 0.3405 -0.3796|C -0.4777 -0.6352 0.1871,0-1,2-1|C -2.4446 0.6859 0.2353,0-1|C 1.5925 0.1613 -0.0767,1-2,2-2|H -0.4327 -0.6099 1.2853,3-1|H -0.1713 -1.6461 -0.113,3-1|H -3.5006 0.677 -0.0478,4-1|H -1.9619 1.5366 -0.2544,4-1|H -2.3758 0.7868 1.3227,4-1',
  'isocyanato(methyl)amine|C2H4N2O|19816503|3d|9|8|O 2.1815 -0.2674 -0.101|N -0.951 -0.4077 0.1964|N -0.0117 0.5557 0.0899,1-1|C -2.301 -0.0216 -0.1799,1-1|C 1.0822 0.1409 -0.0053,0-2,2-2|H -2.6418 0.8338 0.4122,3-1|H -2.9898 -0.8514 0.0037,3-1|H -2.3529 0.2403 -1.2414,3-1|H -0.6831 -1.2664 -0.2865,1-1',
  'isocyanato-[(ketomethylenehydrazono)methylene]amine|C3N4O2|21954125|3d|9|8|O 4.0117 0.423 0|O -4.0115 0.423 0|N 1.1746 -0.8635 0|N -1.1749 -0.8634 0|N 1.6614 0.4396 0,2-1|N -1.6613 0.4397 0,3-1|C -1.0E-4 -0.8548 0,2-2,3-2|C 2.8353 0.4282 0,0-2,4-2|C -2.8351 0.4283 0,1-2,5-2',
  'isocyanatoacetylene|C3HNO|20720285|3d|6|5|O -1.965 0.5799 0|N -0.0945 -0.8432 0|C -1.0246 -0.1279 0,0-2,1-2|C 1.0352 -0.1256 1.0E-4,1-1|C 2.0489 0.5168 -1.0E-4,3-3|H 2.9483 1.087 -2.0E-4,4-1',
  'isocyanatocarbamic acid|C2H2N2O3|18997723|3d|9|8|O 2.2959 -1.0701 3.0E-4|O 1.8687 1.1548 0|O -3.0112 -0.3334 -2.0E-4|N 0.1396 -0.3987 -1.0E-4|N -0.8311 0.544 3.0E-4,3-1|C 1.4567 4.0E-4 -4.0E-4,0-1,1-2,3-1|C -1.9186 0.1031 1.0E-4,2-2,4-2|H -0.1269 -1.3792 -1.0E-4,3-1|H 3.2377 -0.7955 5.0E-4,0-1',
  'isocyanatoethane|C3H5NO|8022|3d|10|9|O 2.2355 -0.2269 0.0046|N 0.0094 0.5293 -0.0051|C -0.9921 -0.5363 -0.0060,1-1|C -2.3742 0.0835 0.0067,2-1|C 1.1213 0.1504 -2.0E-4,0-2,1-2|H -0.8899 -1.1657 -0.8996,2-1|H -0.8798 -1.1786 0.8773,2-1|H -3.144 -0.6941 0.0060,3-1|H -2.5157 0.7063 0.8963,3-1|H -2.5264 0.7187 -0.8723,3-1',
  'isocyanatoethylene|C3H3NO|77094|3d|8|7|O -2.1674 -0.3176 -3.0E-4|N -0.0068 0.6072 1.0E-4|C 0.9726 -0.3419 6.0E-4,1-1|C 2.2847 -0.0876 -5.0E-4,2-2|C -1.0832 0.1399 1.0E-4,0-2,1-2|H 0.6823 -1.394 0.0021,2-1|H 3.0047 -0.8987 0,3-1|H 2.6608 0.9297 -0.0020,3-1',
  'isocyanatomethanol|C2H3NO2|22134319|3d|8|7|O 1.7539 0.8023 0.1658|O -1.8908 0.593 -0.1099|N -0.0755 -0.8594 0.2347|C 1.1935 -0.4031 -0.3523,0-1,2-1|C -0.9811 -0.1327 0.0616,1-2,2-2|H 1.0877 -0.2875 -1.4391,3-1|H 1.934 -1.1941 -0.1895,3-1|H 2.591 0.953 -0.3057,0-1',
  'isocyanatomethoxyethane|C4H7NO2|20458069|3d|14|13|O -0.9194 0.2 -0.6443|O 2.4896 -1.1156 -0.1956|N 1.2172 0.7179 0.541|C -1.8483 0.1314 0.4294,0-1|C -2.9334 -0.8646 0.0797,3-1|C 0.1424 1.1288 -0.382,0-1,2-1|C 1.8519 -0.198 0.1717,1-2,2-2|H -1.3361 -0.1859 1.3443,3-1|H -2.296 1.1174 0.596,3-1|H -3.4482 -0.5671 -0.8398,4-1|H -2.5034 -1.855 -0.1026,4-1|H -3.668 -0.9419 0.8862,4-1|H 0.5835 1.3748 -1.3575,5-1|H -0.2874 2.0695 -0.0146,5-1',
  'isocyanatomethoxymethanediol|C3H5NO4|20676046|3d|13|12|O -1.0539 -0.8649 0.743|O -2.2851 -0.2556 -1.2053|O -1.5512 1.4205 0.2789|O 3.2573 0.128 -0.5517|N 1.1567 0.2141 0.4987|C -1.9651 0.0634 0.1461,0-1,1-1,2-1|C 0.2359 -0.8753 0.1171,0-1,4-1|C 2.2055 0.1697 -0.0268,3-2,4-2|H -2.8928 -0.0393 0.721,5-1|H 0.1135 -0.92 -0.9737,6-1|H 0.6881 -1.83 0.4169,6-1|H -3.2341 -0.4632 -1.2427,1-1|H -2.2092 1.8772 0.8299,2-1',
  'isocyanatooximino(keto)methane|C2N2O3|17919884|3d|7|6|O 0 0.1255 0|O -3.1071 0.628 0|O 3.1072 0.6279 0|N -1.1495 -0.6698 0,0-1|N 1.1495 -0.6698 0,0-1|C -2.1262 -0.021 0,1-2,3-2|C 2.1261 -0.0208 0,2-2,4-2',
  'isocyanatooxymethanol|C2H3NO3|20770370|3d|9|8|O -0.4567 -0.2867 0.0104|O -2.7937 -0.4445 -0.0084|O 2.6895 -0.4376 -2.0E-4|N 0.5992 0.6337 -0.0053,0-1|C -1.6805 0.4377 0.0063,0-1,1-1|C 1.6421 0.0974 -0.0028,2-2,3-2|H -1.7352 1.0561 -0.8957,4-1|H -1.7477 1.0823 0.8898,4-1|H -2.9779 -0.6878 0.9146,1-1',
  'isocyanatoperoxymethoxyethane|C4H7NO4|23599410|3d|16|15|O -2.225 -0.5126 0.4748|O -0.141 -0.8699 -0.5919|O 1.2779 -0.8653 -0.2699,1-1|O 4.0629 0.494 0.275|N 1.7726 0.4417 -0.2417,2-1|C -2.6745 0.7165 -0.0799,0-1|C -4.1823 0.6774 -0.2086,5-1|C -0.8064 -0.5483 0.626,0-1,1-1|C 2.9158 0.4664 0.0163,3-2,4-2|H -2.3846 1.5467 0.5738,5-1|H -2.2215 0.8657 -1.0663,5-1|H -4.4931 -0.1544 -0.8494,6-1|H -4.6489 0.5173 0.7691,6-1|H -4.5629 1.6109 -0.6326,6-1|H -0.5864 -1.3398 1.3502,7-1|H -0.4486 0.4014 1.0409,7-1',
  'isocyanatourea|C2H3N3O2|18380893|3d|10|9|O -1.8465 -1.1716 -2.0E-4|O 3.0145 0.3415 -3.0E-4|N -0.1358 0.3985 2.0E-4|N -2.3299 1.0738 0|N 0.8369 -0.5417 3.0E-4,2-1|C -1.4622 -0.0029 -1.0E-4,0-2,2-1,3-1|C 1.9231 -0.0977 1.0E-4,1-2,4-2|H 0.1309 1.379 1.0E-4,2-1|H -1.9907 2.0298 -3.0E-4,3-1|H -3.3354 0.939 -3.0E-4,3-1',
  'isocyanic acid|CHNO|6347|3d|4|3|O -1.1746 -1.0E-4 0|N 1.1733 -1.0E-4 0|C 0.0013 1.0E-4 -1.0E-4,0-2,1-2|H 1.5494 0.8519 -0.4306,1-1',
  'isocyano(isopropylidene)amine|C4H6N2|23601069|3d|12|11|N 0.0651 -0.8361 4.0E-4|N 1.4117 -0.2772 1.0E-4,0-1|C -0.9197 0.0071 0,0-2|C -2.3262 -0.5292 -3.0E-4,2-1|C -0.74 1.5026 1.0E-4,2-1|C 2.5091 0.1328 -3.0E-4,1-3|H -2.8489 -0.172 -0.8917,3-1|H -2.3246 -1.6226 -7.0E-4,3-1|H -2.8491 -0.1726 0.8912,3-1|H -0.19 1.8076 0.8943,4-1|H -0.1901 1.8077 -0.894,4-1|H -1.7122 2.0029 2.0E-4,4-1',
  'isocyano(methoxy)methane|C3H5NO|20793071|3d|10|9|O -1.0556 -0.4744 0.0025|N 1.2318 0.1292 1.0E-4|C -0.1189 0.6006 0.0013,0-1,1-1|C -2.3959 -0.0019 -0.0025,0-1|C 2.3387 -0.2536 -0.0014,1-3|H -0.2694 1.2195 0.8933,2-1|H -0.2706 1.2192 -0.8906,2-1|H -3.0658 -0.8659 -5.0E-4,3-1|H -2.5905 0.5891 -0.9027,3-1|H -2.5946 0.5966 0.8918,3-1',
  'isocyano(methyl)amine|C2H4N2|20651207|3d|8|7|N 0.7367 -0.6366 1.0E-4|N -0.6326 -0.1297 -3.0E-4,0-1|C 1.6341 0.5097 0,0-1|C -1.7382 0.2566 1.0E-4,1-3|H 1.4857 1.1228 -0.8947,2-1|H 2.6722 0.1641 -0.0014,2-1|H 1.4835 1.1328 0.8875,2-1|H 0.9052 -1.1955 0.8357,0-1',
  'isocyanoamine|CH2N2|20684874|3d|5|4|N 1.3578 1.0E-4 0|N -0.0939 -2.0E-4 0,0-1|C -1.2639 1.0E-4 0,1-3|H 1.7128 0.7102 -0.6388,0-1|H 1.7132 -0.8906 -0.3446,0-1',
  'isocyanocyanamide|C2HN3|20812842|3d|6|5|N 0.0614 -0.8579 1.0E-4|N -1.1795 -0.0939 -1.0E-4,0-1|N 2.1321 0.5479 0|C 1.1712 -0.1024 -1.0E-4,0-1,2-3|C -2.1851 0.5063 1.0E-4,1-3|H -0.0019 -1.7317 0.538,0-1',
  'isocyanoethane|C3H5N|12226|3d|9|8|N -0.6411 -0.1366 1.0E-4|C 0.6926 -0.6438 -1.0E-4,0-1|C 1.6832 0.5009 0,1-1|C -1.7346 0.2795 -1.0E-4,0-3|H 0.8365 -1.2707 0.8862,1-1|H 0.8364 -1.2705 -0.8864,1-1|H 2.7091 0.1208 -1.0E-4,2-1|H 1.5499 1.1332 -0.884,2-1|H 1.55 1.1329 0.8843,2-1',
  'isocyanoethylene|C3H3N|643193|3d|7|6|N 0.6585 0.1095 0|C -0.7384 0.5157 0,0-1|C -1.7012 -0.4084 0,1-2|C 1.7811 -0.2168 0,0-3|H -0.981 1.5722 0,1-1|H -2.745 -0.1144 0,2-1|H -1.4691 -1.4677 0,2-1',
  'isocyanoformic acid dichloromethyl ester|C3HCl2NO2|17803807|3d|9|8|Cl -2.1394 -1.1849 -0.9444|Cl -2.7235 1.3782 0.2991|O -0.2963 0.5023 -0.1034|O 0.747 -1.3412 0.8207|N 2.0889 0.2459 -0.1322|C -1.5943 0.0066 0.253,0-1,1-1,2-1|C 0.7749 -0.2663 0.2383,2-1,3-2,4-1|C 3.1429 0.6595 -0.431,4-3|H -1.587 -0.4531 1.2467,5-1',
  'isocyanoformic acid ethyl ester|C4H5NO2|20722705|3d|12|11|O 0.6428 0.4034 -4.0E-4|O -0.4963 -1.6058 1.0E-4|N -1.7652 0.2973 -2.0E-4|C 1.8844 -0.285 3.0E-4,0-1|C 3.0096 0.7277 1.0E-4,3-1|C -0.4752 -0.3828 -4.0E-4,0-1,1-2,2-1|C -2.8 0.8451 3.0E-4,2-3|H 1.9569 -0.9152 0.8938,3-1|H 1.9574 -0.9161 -0.8927,3-1|H 2.9445 1.3764 -0.8798,4-1|H 2.9441 1.3772 0.8794,4-1|H 3.9835 0.2302 6.0E-4,4-1',
  'isocyanoformic acid methyl ester|C3H3NO2|19845469|3d|9|8|O -0.9834 0.777 3.0E-4|O -0.3493 -1.4438 -1.0E-4|N 1.3242 0.1154 2.0E-4|C -2.3612 0.3905 -4.0E-4,0-1|C -0.0878 -0.249 3.0E-4,0-1,1-2,2-1|C 2.4576 0.4098 -3.0E-4,2-3|H -2.9693 1.2991 -3.0E-4,3-1|H -2.5932 -0.1873 0.8995,3-1|H -2.5924 -0.1866 -0.9008,3-1',
  'isocyanoformyl chloride|C2ClNO|18791967|3d|5|4|Cl -1.5383 -1.2231 0|O -0.8861 1.3564 0|N 0.9031 -0.0614 0|C -0.5369 0.1834 -1.0E-4,0-1,1-2,2-1|C 2.0581 -0.2554 0,2-3',
  'isocyanoimino(keto)methane|C2N2O|22924696|3d|5|4|O 2.0227 -0.579 0|N 0.1457 0.8336 0|N -1.1139 0.0951 -1.0E-4,1-1|C 1.082 0.1269 0,0-2,1-2|C -2.1365 -0.4767 1.0E-4,2-3',
  'isocyanomethane|C2H3N|11646|3d|6|5|N 0.0827 1.0E-4 0|C -1.3398 -1.0E-4 0,0-1|C 1.2571 -1.0E-4 0,0-3|H -1.7117 0.4618 0.9186,1-1|H -1.7116 0.5644 -0.8595,1-1|H -1.7114 -1.0267 -0.0592,1-1',
  'isocyanomethyl(dimethyl)amine|C4H8N2|21024992|3d|14|13|N 0.9255 -0.0232 0.3131|N -1.4457 0.232 -0.0543|C -0.1385 0.7529 -0.338,0-1,1-1|C 0.9559 -1.4023 -0.1793,0-1|C 2.2245 0.6137 0.086,0-1|C -2.5217 -0.1731 0.1725,1-3|H -0.0035 0.7847 -1.4266,2-1|H -0.1204 1.787 0.0278,2-1|H 0.0287 -1.9317 0.0622,3-1|H 1.7616 -1.9646 0.3067,3-1|H 1.111 -1.4508 -1.2633,3-1|H 2.2298 1.6317 0.4913,4-1|H 2.4808 0.6645 -0.9786,4-1|H 3.0183 0.0665 0.6068,4-1',
  'isocyanomethyl(methanidyl)ammonium|C3H6N2|23545699|3d|11|10|N -1.0833 0.4914 -0.0028|N 1.2439 -0.1311 0|C -0.0953 -0.6258 -0.0015,0-1,1-1|C -2.4104 -0.0028 0.0028,0-1|C 2.3451 0.2683 0.0015,1-3|H -0.9204 1.0925 0.8166,0-1|H -0.9249 1.0872 -0.8268,0-1|H -0.2628 -1.2291 -0.9006,2-1|H -0.2644 -1.2287 0.8976,2-1|H -2.919 -0.1764 0.9434,3-1|H -2.924 -0.1837 -0.9337,3-1',
  'isocyanomethylamine|C2H4N2|21305060|3d|8|7|N -1.6635 -0.4846 0|N 0.6343 0.129 0|C -0.7107 0.6148 0,0-1,1-1|C 1.7399 -0.2592 0,1-3|H -0.8622 1.2343 0.8897,2-1|H -0.8624 1.2432 -0.8837,2-1|H -2.6109 -0.1116 -0.0458,0-1|H -1.5347 -1.0401 -0.8444,0-1',
  'isofulminic acid|CHNO|62317|3d|4|3|O -1.3339 0 0|N 0.082 0 0,0-1|C 1.252 0 0,1-3|H -1.6727 0.5082 0.7562,0-1',
  'isopropenyl(methyl)amine|C4H9N|11007812|3d|14|13|N 0.6902 0.7022 0.0127|C -0.5104 0.0487 0.0024,0-1|C -0.4421 -1.4527 0.0025,1-1|C 1.9586 0.0242 -0.01,0-1|C -1.6964 0.6776 -0.0077,1-2|H 0.6767 1.7169 0.0146,0-1|H 0.0741 -1.8258 -0.8883,2-1|H -1.4416 -1.903 -3.0E-4,2-1|H 0.0687 -1.8253 0.8967,2-1|H 2.0937 -0.6098 0.8721,3-1|H 2.7651 0.7649 -0.0027,3-1|H 2.0791 -0.5766 -0.9171,3-1|H -1.7567 1.7613 -0.0080,4-1|H -2.6317 0.128 -0.0159,4-1',
  'isopropenyl(methyl)diazene|C4H8N2|12348608|3d|14|13|N 0.3739 -0.0235 0.4979|N 1.1867 0.0034 -0.4427,0-2|C -0.9353 -0.0562 0.0993,0-1|C -1.6256 1.2616 -0.0911,2-1|C -1.565 -1.2211 -0.1082,2-2|C 2.5652 0.0358 0.0447,1-1|H -2.6727 1.1407 -0.388,3-1|H -1.6069 1.8364 0.8407,3-1|H -1.1235 1.8474 -0.8681,3-1|H 2.7934 -0.8553 0.6391,5-1|H 2.7474 0.9299 0.6505,5-1|H 3.2491 0.0589 -0.8087,5-1|H -1.0555 -2.1688 0.0342,4-1|H -2.6023 -1.2553 -0.424,4-1',
  'isopropenyl(methylene)amine|C4H7N|19734183|3d|12|11|N -0.8617 -0.0095 -0.5389|C 0.4325 0.0638 -0.0986,0-1|C 1.1579 -1.2319 0.1115,1-1|C 1.0171 1.2475 0.133,1-2|C -1.7457 -0.0699 0.393,0-2|H 0.6541 -1.8349 0.8741,2-1|H 1.1842 -1.8061 -0.8205,2-1|H 2.192 -1.0781 0.4374,2-1|H 0.4828 2.1793 -0.0232,3-1|H 2.0419 1.3136 0.4829,3-1|H -2.8129 -0.1307 0.127,4-1|H -1.5074 -0.0666 1.4718,4-1',
  'isopropenyl-methylimino-oxido-ammonium|C4H8N2O|417548|3d|15|14|O 0.6345 -1.4706 -0.3777|N 0.2653 -0.2788 -0.0596,0-1|N 1.0735 0.679 0.2152,1-2|C -1.1112 0.0961 0.0192,1-1|C -1.3749 1.5208 -0.2984,3-1|C -1.978 -0.8587 0.361,3-2|C 2.4909 0.3121 0.1404,2-1|H -0.9802 2.1885 0.4746,4-1|H -2.4524 1.7106 -0.3634,4-1|H -0.9437 1.7995 -1.2661,4-1|H -1.6804 -1.8776 0.5844,5-1|H -3.0372 -0.6332 0.4363,5-1|H 3.0961 1.1889 0.3898,6-1|H 2.7678 -0.0059 -0.8702,6-1|H 2.7372 -0.4768 0.8588,6-1',
  'isopropenylamine|C3H7N|138234|3d|11|10|N 0.3901 -1.3197 0|C 0.0582 0.0064 1.0E-4,0-1|C -1.4124 0.3163 0,1-1|C 0.9641 0.997 0,1-2|H -1.8912 -0.1095 -0.8885,2-1|H -1.6105 1.3935 -2.0E-4,2-1|H -1.8913 -0.1094 0.8884,2-1|H -0.339 -2.022 -3.0E-4,0-1|H 1.3635 -1.5981 -3.0E-4,0-1|H 2.0284 0.7837 -1.0E-4,3-1|H 0.666 2.0402 -1.0E-4,3-1',
  'isopropenylboron|C3H5B|17799411|2d|9|8|C 3.732 0.75|C 2.866 0.25,0-1|C 2.866 -0.75,1-2|B 2.0 0.75,1-1|H 4.042 0.2131,0-1|H 4.269 1.06,0-1|H 3.422 1.2869,0-1|H 2.3291 -1.06,2-1|H 3.403 -1.06,2-1',
  'isopropenylcarbamic acid|C4H7NO2|19905623|3d|14|13|O 2.3194 0.7929 0.1606|O 1.3011 -1.1548 -0.3863|N 0.0167 0.6689 0.1827|C -1.2313 0.1263 0.0536,2-1|C -1.3462 -1.3408 0.3259,3-1|C -2.2756 0.888 -0.2981,3-2|C 1.2159 0.0194 -0.0383,0-1,1-2,2-1|H -0.9986 -1.9345 -0.5252,4-1|H -2.3906 -1.6247 0.5023,4-1|H -0.7917 -1.6284 1.2259,4-1|H 0.0713 1.6808 0.2714,2-1|H -2.1657 1.9505 -0.491,5-1|H -3.2689 0.4643 -0.4039,5-1|H 3.148 0.2952 -0.0070,0-1',
  'isopropenyldiazene|C3H6N2|20770480|3d|11|10|N 0.8359 0.4057 0.4358|N 1.7088 -0.0178 -0.3376,0-2|C -0.7415 -1.4169 0.0045|C -0.4375 0.0497 0.0816,0-1,2-1|C -1.3657 0.9793 -0.1843,3-2|H -0.1848 -1.8901 -0.8109,2-1|H -0.4696 -1.9114 0.9432,2-1|H -1.8064 -1.6056 -0.1694,2-1|H -1.1328 2.0378 -0.1254,4-1|H -2.3767 0.7057 -0.467,4-1|H 2.6479 0.2684 -0.0396,1-1',
  'isopropenyloxymethanol|C4H8O2|20607768|3d|14|13|O 0.3165 -0.2697 -0.5555|O 2.5475 -0.2011 0.0776|C -0.9681 -0.0853 -0.0825,0-1|C -1.4346 1.3307 0.0266,2-1|C 1.2595 0.3662 0.2868,0-1,1-1|C -1.7208 -1.1408 0.2469,2-2|H -0.9594 1.8424 0.8692,3-1|H -1.2044 1.8799 -0.8923,3-1|H -2.5184 1.3863 0.1767,3-1|H 1.3157 1.4397 0.074,4-1|H 1.0194 0.2154 1.3463,4-1|H -1.3374 -2.151 0.1497,5-1|H -2.7316 -1.0191 0.6208,5-1|H 2.9434 0.2613 -0.6805,1-1',
  'isopropenylphosphine|C3H7P|137298|3d|11|10|P 1.7137 -0.2154 2.0E-4|C -0.1182 0.0573 -9.0E-4,0-1|C -1.0017 -1.1519 3.0E-4,1-1|C -0.5939 1.31 4.0E-4,1-2|H -0.8249 -1.7615 -0.8923,2-1|H -2.063 -0.8805 0.0082,2-1|H -0.8134 -1.7682 0.8859,2-1|H 2.093 0.8136 -0.8945,0-1|H 1.7659 -1.3483 -0.8461,0-1|H 0.0567 2.1788 0.0011,3-1|H -1.6626 1.5003 0.0010,3-1',
  'isopropenylsilicon|C3H5Si|21932266|2d|9|8|Si 3.732 0.75|C 2.0 0.75|C 2.866 0.25,0-1,1-1|C 2.866 -0.75,2-2|H 2.31 1.2869,1-1|H 1.4631 1.06,1-1|H 1.69 0.2131,1-1|H 2.3291 -1.06,3-1|H 3.403 -1.06,3-1',
  'isopropoxy(methoxy)phosphine|C4H11O2P|16689532|3d|18|17|P 0.9476 0.3771 0.5274|O -0.3175 -0.3464 -0.1841,0-1|O 2.1235 -0.3334 -0.3342,0-1|C -1.6003 0.0126 0.3093,1-1|C -2.0153 1.3442 -0.2973,3-1|C -2.5911 -1.0936 -0.0199,3-1|C 3.453 0.0394 -0.0013,2-1|H -1.5837 0.1052 1.405,3-1|H -1.97 1.3064 -1.3916,4-1|H -3.0364 1.6081 -0.0029,4-1|H -1.3586 2.1612 0.0186,4-1|H -2.2656 -2.0414 0.4225,5-1|H -2.6503 -1.2558 -1.1018,5-1|H -3.592 -0.8586 0.3547,5-1|H 1.0231 -0.4339 1.6849,0-1|H 4.1341 -0.5117 -0.657,6-1|H 3.6918 -0.2269 1.0347,6-1|H 3.6176 1.1103 -0.1664,6-1',
  'isopropoxy(methyl)amine|C4H11NO|20693488|3d|17|16|O -0.2768 0.5034 0.2359|N -1.372 -0.06 -0.5398,0-1|C 0.9383 0.0016 -0.3106,0-1|C 2.0921 0.9005 0.1034,2-1|C 1.1549 -1.4199 0.1886,2-1|C -2.5365 0.0743 0.3225,1-1|H 0.8912 0.0057 -1.4081,2-1|H 2.1756 0.9546 1.1945,3-1|H 3.0434 0.5458 -0.3047,3-1|H 1.9214 1.9237 -0.2483,3-1|H 0.3578 -2.089 -0.1521,4-1|H 1.148 -1.4555 1.2838,4-1|H 2.1083 -1.8233 -0.1673,4-1|H -1.4483 0.6269 -1.2904,1-1|H -2.4334 -0.5542 1.2126,5-1|H -3.4315 -0.2515 -0.2159,5-1|H -2.6878 1.1127 0.6357,5-1',
  'isopropoxy(methyl)phosphine|C4H11OP|23579743|3d|17|16|P 1.47 0.4535 0.5684|O 0.2465 -0.3243 -0.1546,0-1|C -1.0604 0.0069 0.305,1-1|C -1.502 1.312 -0.3395,2-1|C -2.0102 -1.1358 -0.0205,2-1|C 2.8562 -0.3123 -0.3589,0-1|H -1.069 0.123 1.3986,2-1|H -1.4318 1.252 -1.4314,3-1|H -2.5367 1.5508 -0.0725,3-1|H -0.8771 2.1551 -0.028,3-1|H -1.6657 -2.0636 0.4491,4-1|H -2.0412 -1.3225 -1.0996,4-1|H -3.0255 -0.9238 0.3281,4-1|H 1.5651 -0.3378 1.7378,0-1|H 2.8593 0.029 -1.3979,5-1|H 2.7767 -1.4032 -0.3532,5-1|H 3.8125 -0.0374 0.0948,5-1',
  'isopropoxy(methyl)phosphinous acid|C4H11O2P|6455493|3d|18|17|P 1.2285 -0.4565 0.2968|O -0.0459 0.5265 0.0953,0-1|O 1.6036 -0.6812 -1.2618,0-1|C -1.2762 -0.1002 -0.2397,1-1|C -1.6614 -1.0704 0.8668,3-1|C -2.3395 0.9662 -0.454,3-1|C 2.4909 0.8155 0.6966,0-1|H -1.1736 -0.6473 -1.1868,3-1|H -2.6911 -1.4195 0.7301,4-1|H -1.0337 -1.9673 0.8841,4-1|H -1.5925 -0.5991 1.8541,4-1|H -3.2999 0.5234 -0.7349,5-1|H -2.0302 1.6599 -1.2432,5-1|H -2.4804 1.5645 0.453,5-1|H 3.4903 0.3708 0.7048,6-1|H 2.3006 1.2422 1.6857,6-1|H 2.4844 1.6299 -0.0342,6-1|H 1.0091 -1.348 -1.6667,2-1',
  'isopropoxy(methylene)amine|C4H9NO|18427011|3d|15|14|O 0.3158 -0.405 -0.3135|N 1.3708 0.1978 0.3822,0-1|C -0.9037 -0.0027 0.3027,0-1|C -1.2724 1.3917 -0.1802,2-1|C -1.9877 -1.0197 -0.0209,2-1|C 2.4773 -0.1622 -0.1704,1-2|H -0.7774 0.0116 1.3937,2-1|H -1.3569 1.4169 -1.2723,3-1|H -2.2224 1.722 0.2514,3-1|H -0.5014 2.1201 0.0922,3-1|H -2.1382 -1.0995 -1.1032,4-1|H -2.9397 -0.7515 0.4472,4-1|H -1.6933 -2.0148 0.3295,4-1|H 3.4348 0.2058 0.2292,5-1|H 2.5251 -0.8347 -1.0436,5-1',
  'isopropoxycarbamic acid|C4H9NO3|18516667|3d|17|16|O -0.5107 -0.4601 -0.1076|O 2.7396 0.8085 0.4314|O 2.0869 -1.0999 -0.603|N 0.5444 0.3717 0.3043,0-1|C -1.7375 0.1416 0.2946,0-1|C -2.1071 1.2353 -0.6958,4-1|C -2.8144 -0.9289 0.3847,4-1|C 1.7988 -0.0682 -0.0085,1-1,2-2,3-1|H -1.634 0.5764 1.2983,4-1|H -2.1748 0.8332 -1.7129,5-1|H -3.0667 1.6941 -0.438,5-1|H -1.3484 2.0243 -0.7203,5-1|H -2.9537 -1.4255 -0.5819,6-1|H -3.7722 -0.5066 0.7035,6-1|H -2.52 -1.7066 1.0977,6-1|H 0.3368 1.2338 0.7953,3-1|H 3.6481 0.5089 0.2143,1-1',
  'isopropoxyiminioazanide|C3H8N2O|20659770|3d|14|13|O 0.2903 -0.4142 -0.3376|N 1.3746 0.1248 0.3038,0-1|N 2.5321 -0.1139 -0.1049,1-2|C -0.9127 -0.0037 0.3051,0-1|C -1.2666 1.4047 -0.1475,3-1|C -2.0177 -0.9976 -0.0187,3-1|H -0.7894 -0.0149 1.3979,3-1|H -1.3482 1.4545 -1.2392,4-1|H -2.217 1.731 0.2867,4-1|H -0.4973 2.1273 0.1437,4-1|H -2.1852 -1.0572 -1.0998,5-1|H -2.9586 -0.7219 0.4673,5-1|H -1.7351 -2.0031 0.3113,5-1|H 1.2184 0.7264 1.1147,1-1',
  'isopropoxymethanediol|C4H10O3|5242566|3d|17|16|O 0.0586 -0.3116 -0.7917|O -1.7076 -1.1244 0.6019|O -1.6353 1.1626 0.0274|C 1.0023 -0.0603 0.245,0-1|C 2.2341 -0.9241 0.021,3-1|C 1.3448 1.4217 0.262,3-1|C -1.297 -0.1638 -0.3656,0-1,1-1,2-1|H 0.5981 -0.3389 1.2245,3-1|H 2.6935 -0.7046 -0.9492,4-1|H 2.9808 -0.7686 0.8057,4-1|H 1.9583 -1.9841 0.0058,4-1|H 2.1779 1.6235 0.9435,5-1|H 0.5044 2.0376 0.5898,5-1|H 1.6237 1.7693 -0.7389,5-1|H -1.8945 -0.3854 -1.256,6-1|H -1.4007 -0.8105 1.4682,1-1|H -2.2884 1.5018 -0.6076,2-1',
  'isopropoxymethanol|C4H10O2|91833|3d|16|15|O -0.1916 -0.5908 0.611|O -2.0978 -0.1095 -0.7155|C 0.7508 -0.0148 -0.2884,0-1|C 0.9412 1.4538 0.0587,2-1|C 2.0571 -0.79 -0.209,2-1|C -1.4597 0.0513 0.5431,0-1,1-1|H 0.379 -0.1052 -1.3162,2-1|H 1.8233 1.8618 -0.4466,3-1|H 0.0923 2.0645 -0.2643,3-1|H 1.0642 1.598 1.1377,3-1|H 2.8017 -0.3927 -0.9055,4-1|H 1.8883 -1.8466 -0.4431,4-1|H 2.4705 -0.7549 0.805,4-1|H -1.4361 1.1035 0.8424,5-1|H -2.0955 -0.4531 1.2777,5-1|H -1.8431 0.6497 -1.2667,1-1',
  'isopropoxyphosphine|C3H9OP|12056237|3d|14|13|P 2.0944 -0.0652 0.0913|O 0.6314 -0.6686 -0.256,0-1|C -0.4763 0.0045 0.3344,1-1|C -0.4897 1.4519 -0.1331,2-1|C -1.7598 -0.7227 -0.0366,2-1|H -0.3863 -0.0279 1.4292,2-1|H -1.4317 1.9368 0.147,3-1|H 0.3083 2.0525 0.3154,3-1|H -0.3844 1.522 -1.2219,3-1|H -2.6347 -0.2478 0.4176,4-1|H -1.7166 -1.7657 0.295,4-1|H -1.8962 -0.7439 -1.1236,4-1|H 2.201 -0.5449 1.4184,0-1|H 2.8756 -1.1029 -0.4696,0-1',
  'isopropoxyphosphinous acid|C3H9O2P|5489174|3d|15|14|P -1.5838 0.4661 0.4992|O -0.1948 -0.3473 0.6823,0-1|O -2.2347 -0.4682 -0.6502,0-1|C 0.816 -0.0802 -0.2851,1-1|C 1.1768 1.3967 -0.2373,3-1|C 2.0205 -0.9671 -0.0088,3-1|H 0.4486 -0.3357 -1.2888,3-1|H 2.0801 1.5902 -0.8269,4-1|H 0.3957 2.0403 -0.6548,4-1|H 1.3661 1.7296 0.7898,4-1|H 2.8134 -0.8068 -0.7456,5-1|H 1.7298 -2.0229 -0.0322,5-1|H 2.4257 -0.7747 0.9908,5-1|H -2.2786 -0.0692 1.6095,0-1|H -3.1736 -0.2252 -0.7974,2-1',
  'isopropoxyurea|C4H10N2O2|18807534|3d|18|17|O -0.5143 -0.4557 -0.1046|O 2.0536 -1.1145 -0.6047|N 0.5405 0.3781 0.3059,0-1|N 2.7875 0.8008 0.4239|C -1.7414 0.1459 0.2965,0-1|C -2.1117 1.2376 -0.6959,4-1|C -2.8177 -0.9251 0.3886,4-1|C 1.8035 -0.0672 -0.0096,1-2,2-1,3-1|H -1.6382 0.5826 1.2994,4-1|H -2.1792 0.8337 -1.7122,5-1|H -3.0716 1.6963 -0.4389,5-1|H -1.3535 2.0272 -0.7218,5-1|H -2.9566 -1.4235 -0.5772,6-1|H -3.7757 -0.5028 0.7066,6-1|H -2.5227 -1.7013 1.1029,6-1|H 0.3319 1.2423 0.7928,2-1|H 2.5592 1.6596 0.9135,3-1|H 3.77 0.6051 0.2642,3-1',
  'isopropyl(methanidyl)oxonium|C4H10O|22980616|3d|15|14|O 0.7292 0.4897 0.3704|C -0.4037 9.0E-4 -0.305,0-1|C -1.6066 0.8876 -0.0077,1-1|C -0.6559 -1.442 0.1133,1-1|C 1.937 0.0638 -0.171,0-1|H -0.2291 0.0365 -1.3889,1-1|H -1.8388 0.9017 1.0634,2-1|H -1.4155 1.9214 -0.3167,2-1|H -2.4942 0.5338 -0.5427,2-1|H -0.8083 -1.5274 1.1956,3-1|H 0.1795 -2.0977 -0.1558,3-1|H -1.5509 -1.8348 -0.3816,3-1|H 0.6833 0.3452 1.3504,0-1|H 2.3444 0.7067 -0.9335,4-1|H 2.3998 -0.7715 0.3283,4-1',
  'isopropyl(methoxy)amine|C4H11NO|12651820|3d|17|16|O 1.3525 -0.3025 -0.3159|N 0.294 0.5032 0.2849,0-1|C -0.9317 0.0142 -0.2987,1-1|C -2.0811 0.9648 0.01,2-1|C -1.2335 -1.3954 0.1944,2-1|C 2.5999 0.2158 0.1253,0-1|H -0.8296 -0.0208 -1.3918,2-1|H -3.0104 0.6129 -0.4511,3-1|H -2.2536 1.0495 1.089,3-1|H -1.8786 1.9688 -0.3794,3-1|H -1.3292 -1.426 1.2858,4-1|H -0.4524 -2.1063 -0.0962,4-1|H -2.1758 -1.7583 -0.231,4-1|H 0.4933 1.4233 -0.1096,1-1|H 2.6629 0.1962 1.2183,5-1|H 2.7492 1.2348 -0.2461,5-1|H 3.3951 -0.4177 -0.2778,5-1',
  'isopropyl(methyl)amine|C4H11N|78485|3d|16|15|N 0.7019 -0.6884 0.2644|C -0.4401 0.0033 -0.3318,0-1|C -0.4849 1.4541 0.1399,1-1|C -1.7259 -0.7316 0.0333,1-1|C 1.949 -0.0374 -0.1058,0-1|H -0.3522 -0.0103 -1.4259,1-1|H -1.4199 1.9289 -0.1796,2-1|H -0.4397 1.5264 1.2327,2-1|H 0.3268 2.055 -0.2822,2-1|H -1.7033 -1.7673 -0.324,3-1|H -2.5941 -0.2438 -0.4232,3-1|H -1.8835 -0.7509 1.1176,3-1|H 0.7173 -1.6532 -0.0663,0-1|H 2.0933 0.9128 0.4169,4-1|H 2.0327 0.1175 -1.1867,4-1|H 2.7844 -0.6791 0.1948,4-1',
  'isopropyl(methyl)diazene|C4H10N2|300540|3d|16|15|N -0.3692 0.2816 0.2913|N -1.2985 -0.1632 -0.4091,0-2|C 0.9383 0.0016 -0.3118,0-1|C 1.9033 1.1172 0.0611,2-1|C 1.4275 -1.3537 0.1765,2-1|C -2.6014 0.1166 0.192,1-1|H 0.8622 -0.0229 -1.4076,2-1|H 2.8915 0.9442 -0.3772,3-1|H 1.5348 2.0835 -0.2999,3-1|H 2.0198 1.195 1.1477,3-1|H 2.4111 -1.5886 -0.2434,4-1|H 0.736 -2.1504 -0.1184,4-1|H 1.5088 -1.3765 1.269,4-1|H -2.6899 -0.3551 1.1763,5-1|H -3.3895 -0.2875 -0.4501,5-1|H -2.7648 1.1948 0.2929,5-1',
  'isopropyl(methyl)phosphine|C4H11P|20566651|3d|16|15|P 0.9205 -0.7066 0.5783|C -0.5487 0.0261 -0.2993,0-1|C -0.859 1.4247 0.2279,1-1|C -1.7637 -0.8876 -0.1595,1-1|C 2.2509 0.1435 -0.3474,0-1|H -0.3106 0.0994 -1.3671,1-1|H -1.1003 1.411 1.2972,2-1|H -0.0142 2.1071 0.0855,2-1|H -1.7175 1.8531 -0.3011,2-1|H -2.0608 -1.0114 0.8885,3-1|H -1.5637 -1.8841 -0.5697,3-1|H -2.6211 -0.4746 -0.7022,3-1|H 0.97 -1.9362 -0.1205,0-1|H 2.2857 1.208 -0.0994,4-1|H 2.1161 0.0442 -1.4283,4-1|H 3.2212 -0.2919 -0.0907,4-1',
  'isopropyl(methyl)phosphinic acid|C4H11O2P|14440203|3d|18|17|P -0.7346 0.0783 -0.1176|O -1.3027 1.2192 0.8626,0-1|O -0.8361 0.3755 -1.5676,0-2|C 0.9886 -0.0735 0.4472,0-1|C 1.8005 1.1494 0.0426,3-1|C 1.6236 -1.3495 -0.0885,3-1|C -1.5393 -1.3994 0.4213,0-1|H 0.9701 -0.134 1.5419,3-1|H 2.8253 1.0856 0.4221,4-1|H 1.8425 1.2511 -1.0467,4-1|H 1.346 2.062 0.4406,4-1|H 2.6743 -1.4215 0.2104,5-1|H 1.573 -1.3833 -1.1817,5-1|H 1.1099 -2.2359 0.2943,5-1|H -1.2222 -2.2632 -0.1694,6-1|H -1.3256 -1.6078 1.4736,6-1|H -2.6236 -1.3046 0.3112,6-1|H -2.2541 1.4548 0.8251,1-1',
  'isopropyl(methylazo)amine|C4H11N3|147249|3d|18|17|N -0.1949 -0.0055 -0.7895|N 0.7519 0.0038 0.1468,0-1|N 1.8612 -0.0019 -0.4203,1-2|C -1.5949 -0.0012 -0.3675,0-1|C -1.9002 1.2574 0.4399,3-1|C -1.8836 -1.2582 0.447,3-1|C 2.9605 0.0057 0.5437,2-1|H -2.1967 -0.0076 -1.2826,3-1|H -2.9623 1.2981 0.7035,4-1|H -1.3213 1.2978 1.3691,4-1|H -1.6607 2.1563 -0.1386,4-1|H -1.304 -1.287 1.3763,5-1|H -1.6356 -2.1585 -0.1261,5-1|H -2.9448 -1.3096 0.7124,5-1|H 0.1008 -0.0167 -1.7604,0-1|H 2.9284 0.904 1.1692,6-1|H 3.9128 3.0E-4 0.0055,6-1|H 2.9271 -0.8814 1.1849,6-1',
  'isopropyl(methylene)amine|C4H9N|12108316|3d|14|13|N -0.8181 0.3634 0.4034|C 0.4078 -0.0045 -0.3131,0-1|C 1.4898 1.0175 0.0023,1-1|C 0.8202 -1.4088 0.1023,1-1|C -1.8998 0.0323 -0.1949,0-2|H 0.2495 0.0108 -1.4,1-1|H 2.4216 0.7767 -0.5198,2-1|H 1.176 2.0206 -0.3062,2-1|H 1.6999 1.0548 1.077,2-1|H 1.7459 -1.7085 -0.4,3-1|H 0.046 -2.1394 -0.1554,3-1|H 0.9843 -1.4708 1.1839,3-1|H -2.8727 0.2679 0.2638,4-1|H -1.9309 -0.4913 -1.1655,4-1',
  'isopropyl(methylene)phosphine|C4H9P|533610|3d|14|13|P 1.0088 -0.5592 -0.6352|C -0.5373 0.0208 0.293,0-1|C -0.9739 1.4008 -0.1927,1-1|C -1.6692 -0.9926 0.1435,1-1|C 2.1716 0.1302 0.3914,0-2|H -0.3032 0.09 1.362,1-1|H -1.8539 1.7429 0.3634,2-1|H -0.1845 2.1471 -0.0476,2-1|H -1.2364 1.394 -1.257,2-1|H -2.5515 -0.6702 0.7075,3-1|H -1.3773 -1.9778 0.525,3-1|H -1.9709 -1.1151 -0.9034,3-1|H 3.2393 -0.0034 0.1631,4-1|H 1.9067 0.7138 1.2851,4-1',
  'isopropyl(methylphosphino)phosphine|C4H12P2|22088355|3d|18|17|P 0.2514 0.6868 0.636|P 1.763 -0.7057 -0.3515,0-1|C -1.2106 -6.0E-4 -0.2889,0-1|C -2.3769 0.9842 -0.2779,2-1|C -1.6307 -1.3447 0.3008,2-1|C 3.2038 0.38 -0.0187,1-1|H -0.9328 -0.1499 -1.3392,2-1|H -2.7267 1.1875 0.741,3-1|H -2.0942 1.9415 -0.7306,3-1|H -3.2237 0.587 -0.8482,3-1|H -1.9159 -1.2522 1.3556,4-1|H -0.8411 -2.0995 0.236,4-1|H -2.4975 -1.7427 -0.2392,4-1|H 0.4634 1.8279 -0.1735,0-1|H 1.5587 -0.3438 -1.704,1-1|H 3.4246 0.4281 1.0519,5-1|H 3.0482 1.397 -0.3912,5-1|H 4.0884 -0.022 -0.5221,5-1',
  'isopropyl(phosphinomethyl)phosphine|C4H12P2|23414190|3d|18|17|P 0.3038 0.5862 0.623|P 3.3073 0.2042 -0.0871|C -1.2025 0.0075 -0.3052,0-1|C -2.3409 1.0174 -0.1841,2-1|C -1.6418 -1.3665 0.1946,2-1|C 1.574 -0.4487 -0.2412,0-1,1-1|H -0.9447 -0.0724 -1.3676,2-1|H 0.5185 1.7775 -0.11,0-1|H -3.2138 0.6858 -0.7571,3-1|H -2.6559 1.1509 0.8573,3-1|H -2.0453 1.9991 -0.5716,3-1|H -1.9038 -1.3473 1.259,4-1|H -0.8569 -2.1183 0.0575,4-1|H -2.5227 -1.7121 -0.3578,4-1|H 1.5479 -1.4655 0.162,5-1|H 1.3456 -0.507 -1.31,5-1|H 3.8975 -0.6295 -1.0664,1-1|H 3.1486 1.3237 -0.9378,1-1',
  'isopropyl-(methyleneamino)amine|C4H10N2|22121732|3d|16|15|N -0.3547 -0.3356 -0.2996|N -1.4085 0.3588 0.1676,0-1|C 0.93 -0.0187 0.3224,0-1|C 1.4173 1.352 -0.1387,2-1|C 1.9434 -1.1052 -0.0233,2-1|C -2.5276 -0.2514 -0.0284,1-2|H 0.8138 -0.0083 1.4137,2-1|H 1.5393 1.3894 -1.2272,3-1|H 0.7175 2.1434 0.151,3-1|H 2.3863 1.5886 0.3143,3-1|H 2.0999 -1.18 -1.1054,4-1|H 1.6124 -2.0848 0.3396,4-1|H 2.9122 -0.8917 0.4412,4-1|H -0.5242 -1.341 -0.2613,0-1|H -3.463 0.2182 0.3149,5-1|H -2.6271 -1.2308 -0.53,5-1',
  'isopropylamine|C3H9N|6363|3d|13|12|N -0.1164 1.3888 -0.1236|C 0.0019 0.0143 0.3611,0-1|C 1.3114 -0.6051 -0.1193,1-1|C -1.1969 -0.7981 -0.1181,1-1|H -0.0012 0.0332 1.4566,1-1|H 1.4143 -1.6288 0.2562,2-1|H 1.3627 -0.6418 -1.2133,2-1|H 2.1726 -0.0313 0.2406,2-1|H -2.1356 -0.3601 0.239,3-1|H -1.144 -1.8242 0.2614,3-1|H -1.2409 -0.8467 -1.2121,3-1|H -0.1088 1.3978 -1.1431,0-1|H 0.6993 1.9261 0.168,0-1',
  'isopropylboron|C3H7B|13016080|2d|11|10|C 2.866 0.25|C 3.732 0.75,0-1|C 2.0 0.75,0-1|B 2.866 -0.75,0-1|H 2.866 0.87,0-1|H 4.042 0.2131,1-1|H 4.269 1.06,1-1|H 3.422 1.2869,1-1|H 2.31 1.2869,2-1|H 1.4631 1.06,2-1|H 1.69 0.2131,2-1',
  'isopropylcarbamic acid|C4H9NO2|504238|3d|16|15|O 2.2573 0.7443 0.5248|O 1.5385 -0.9829 -0.754|N 0.0389 0.4959 0.2403|C -1.1927 -0.0849 -0.237,2-1|C -2.2469 0.9968 -0.4334,3-1|C -1.6811 -1.1644 0.7207,3-1|C 1.286 -0.0049 -0.0613,0-1,1-2,2-1|H -0.9913 -0.5538 -1.2079,3-1|H -3.1748 0.572 -0.8301,4-1|H -2.4795 1.503 0.5103,4-1|H -1.8949 1.7587 -1.1377,4-1|H -0.9323 -1.956 0.8336,5-1|H -2.605 -1.624 0.3544,5-1|H -1.8762 -0.7522 1.7171,5-1|H -0.0118 1.2914 0.8699,2-1|H 3.1543 0.4029 0.3215,0-1',
  'isopropylcyanamide|C4H8N2|12295217|3d|14|13|N -0.2465 0.3838 0.4712|N -2.6023 -0.0787 -0.237|C 0.9414 -0.0168 -0.3214,0-1|C 1.3644 -1.4198 0.0892,2-1|C 2.0525 0.9968 -0.0906,2-1|C -1.5095 0.1346 0.0886,0-1,1-3|H 0.6805 -0.0164 -1.3869,2-1|H 2.243 -1.7434 -0.4785,3-1|H 1.6122 -1.4663 1.1556,3-1|H 0.5608 -2.1414 -0.0939,3-1|H 1.7288 2.0015 -0.3838,4-1|H 2.9409 0.7422 -0.6777,4-1|H 2.3431 1.0395 0.9651,4-1|H -0.0287 0.553 1.4631,0-1',
  'isopropyldiazene|C3H8N2|22166172|3d|13|12|N -0.8259 0.3732 0.4145|N -1.8478 0.0342 -0.2075,0-2|C 0.3925 -0.0047 -0.3095,0-1|C 1.4844 1.0091 -0.0018,2-1|C 0.7967 -1.4118 0.1043,2-1|H 0.219 0.0095 -1.3944,2-1|H 1.7025 1.0449 1.0714,3-1|H 2.4104 0.7612 -0.5307,3-1|H 1.1759 2.0145 -0.3081,3-1|H 0.971 -1.4735 1.1843,4-1|H 1.7142 -1.7211 -0.407,4-1|H 0.0124 -2.135 -0.144,4-1|H -2.7004 0.2977 0.2984,1-1',
  'isopropylhydrazine|C3H10N2|52789|3d|15|14|N 0.7061 -0.694 0.2851|N 1.9047 -0.0387 -0.1239,0-1|C -0.4242 0.0033 -0.3266,0-1|C -0.4681 1.4544 0.1441,2-1|C -1.7186 -0.725 0.0212,2-1|H -0.3249 -0.0095 -1.4206,2-1|H -1.3665 1.9514 -0.2397,3-1|H -0.4995 1.5216 1.2378,3-1|H 0.3891 2.037 -0.2097,3-1|H -1.6978 -1.7597 -0.3388,4-1|H -2.5783 -0.2304 -0.4439,4-1|H -1.8893 -0.7465 1.1035,4-1|H 0.7285 -1.6632 -0.0303,0-1|H 2.695 -0.4715 0.3524,1-1|H 2.0579 -0.1988 -1.1193,1-1',
  'isopropylidene(methanidyl)oxonium|C4H8O|20668794|3d|13|12|O -0.6421 0.7337 3.0E-4|C 0.4422 0.0233 -3.0E-4,0-2|C 1.8351 0.5826 0,1-1|C 0.2554 -1.4637 1.0E-4,1-1|C -1.8906 0.124 -1.0E-4,0-1|H 2.3666 0.2333 -0.8886,2-1|H 1.7882 1.6736 -0.0018,2-1|H 2.3649 0.2362 0.8908,2-1|H -0.2707 -1.7896 0.9013,3-1|H 1.2357 -1.9513 0.0024,3-1|H -0.2666 -1.7902 -0.9032,3-1|H -2.6886 0.852 0.0025,4-1|H -2.0483 -0.9392 -0.0077,4-1',
  'isopropylidene(methoxy)amine|C4H9NO|137909|3d|15|14|O 1.2814 0.3636 -0.0015|N 0.2735 -0.6096 7.0E-4,0-1|C -0.9027 -0.0612 -0.0012,1-2|C -2.1981 -0.835 3.0E-4,2-1|C -0.9903 1.4424 9.0E-4,2-1|C 2.536 -0.3002 8.0E-4,0-1|H -2.7777 -0.5733 -0.8888,3-1|H -1.9937 -1.9088 -0.0053,3-1|H -2.7708 -0.5811 0.896,3-1|H -0.5151 1.8532 -0.8947,4-1|H -0.5188 1.8502 0.8999,4-1|H -2.0389 1.7545 -8.0E-4,4-1|H 2.6395 -0.9157 0.8999,5-1|H 3.3271 0.4542 -9.0E-4,5-1|H 2.6402 -0.9205 -0.8949,5-1',
  'isopropylidene(methyl)amine|C4H9N|138743|3d|14|13|N -0.6274 0.7639 0.0031|C 0.4359 0.0333 -0.0032,0-2|C 1.847 0.5676 1.0E-4,1-1|C 0.267 -1.4649 0.0015,1-1|C -1.9224 0.1001 -0.0014,0-1|H 2.363 0.2236 0.9002,2-1|H 2.3756 0.2031 -0.8845,2-1|H 1.8334 1.6605 -0.0127,2-1|H -0.2481 -1.796 0.9069,3-1|H 1.2515 -1.9438 -0.0074,3-1|H -0.2661 -1.8011 -0.8914,3-1|H -2.0813 -0.4951 -0.906,4-1|H -2.7024 0.8693 0.0033,4-1|H -2.082 -0.507 0.8951,4-1',
  'isopropylidene(methyl)phosphine|C4H9P|22980384|3d|14|13|P -0.8571 1.0568 -3.0E-4|C 0.5884 0.0603 2.0E-4,0-2|C 2.0317 0.5444 1.0E-4,1-1|C 0.4616 -1.4638 -2.0E-4,1-1|C -2.2245 -0.1977 2.0E-4,0-1|H 2.536 0.1808 -0.8997,2-1|H 2.0739 1.6366 0.0155,2-1|H 2.544 0.1547 0.8843,2-1|H 0.0895 -1.8038 0.9705,3-1|H 1.4415 -1.9223 -0.1663,3-1|H -0.1983 -1.8055 -0.8011,3-1|H -2.1495 -0.8883 0.8446,4-1|H -2.2478 -0.7712 -0.9306,4-1|H -3.1874 0.3156 0.0875,4-1',
  'isopropylidene(oxido)oxonium|C3H6O2|21014882|3d|11|10|O -0.6394 0.7426 1.0E-4|O -1.9123 0.0748 -1.0E-4,0-1|C 0.4182 -0.0084 1.0E-4,0-2|C 1.7369 0.703 -1.0E-4,2-1|C 0.3965 -1.512 0,2-1|H 2.3031 0.4147 -0.8893,3-1|H 2.3037 0.4143 0.8887,3-1|H 1.5774 1.7835 1.0E-4,3-1|H -0.1213 -1.874 0.892,4-1|H 1.4163 -1.9058 4.0E-4,4-1|H -0.1207 -1.874 -0.8924,4-1',
  'isopropylidene(phosphinidyne)phosphorane|C3H6P2|23517359|3d|11|10|P -0.9143 0.9845 1.0E-4|P -2.2706 -0.243 -2.0E-4,0-3|C 0.5567 0.0154 2.0E-4,0-2|C 1.9072 0.7464 -2.0E-4,2-1|C 0.721 -1.5033 0,2-1|H 2.4714 0.4538 -0.8908,3-1|H 2.472 0.4538 0.89,3-1|H 1.7877 1.8331 -2.0E-4,3-1|H 1.2914 -1.7949 0.8875,4-1|H 1.2891 -1.7949 -0.889,4-1|H -0.2172 -2.0556 0.0012,4-1',
  'isopropylidene-(methyleneamino)amine|C4H8N2|15898177|3d|14|13|N -0.2839 -0.6031 3.0E-4|N -1.3213 0.3205 -6.0E-4,0-1|C 0.8934 -0.0563 -6.0E-4,0-2|C 2.1919 -0.8267 1.0E-4,2-1|C 0.9798 1.4482 4.0E-4,2-1|C -2.46 -0.2827 3.0E-4,1-2|H 1.99 -1.9009 -0.0022,3-1|H 2.7688 -0.5657 -0.8908,3-1|H 2.7657 -0.5691 0.8941,3-1|H 0.5102 1.8586 0.8991,4-1|H 0.5083 1.86 -0.8967,4-1|H 2.0291 1.7595 -6.0E-4,4-1|H -3.3902 0.3062 -2.0E-4,5-1|H -2.5657 -1.3815 0.0016,5-1',
  'isopropylideneamine|C3H7N|142304|3d|11|10|N 0.1074 -1.3504 -2.0E-4|C -0.0012 -0.0623 5.0E-4,0-2|C -1.3401 0.6209 -2.0E-4,1-1|C 1.2339 0.7919 -2.0E-4,1-1|H -2.146 -0.1178 0.0019,2-1|H -1.4263 1.2497 0.8899,2-1|H -1.4273 1.2458 -0.8928,2-1|H 2.144 0.1869 0.0059,3-1|H 1.2279 1.432 0.8864,3-1|H 1.2333 1.4226 -0.8935,3-1|H 1.0908 -1.6385 -4.0E-4,0-1',
  'isopropylidenecyanamide|C4H6N2|14172540|3d|12|11|N 0.1178 0.8151 -6.0E-4|N 2.4306 -0.1362 2.0E-4|C -0.9059 0.0174 5.0E-4,0-2|C -2.3466 0.4729 1.0E-4,2-1|C -0.6506 -1.4684 -3.0E-4,2-1|C 1.3547 0.2992 1.0E-4,0-1,1-3|H -2.847 0.0915 -0.8936,3-1|H -2.8487 0.088 0.8914,3-1|H -2.3937 1.5649 0.0022,3-1|H -0.0998 -1.7649 0.8971,4-1|H -0.102 -1.7643 -0.8992,4-1|H -1.6031 -2.0073 8.0E-4,4-1',
  'isopropylidenephosphine|C3H7P|21131854|3d|11|10|P -1.7254 0.0293 1.0E-4|C 0.0284 0.0035 -2.0E-4,0-2|C 0.8791 1.2639 1.0E-4,1-1|C 0.818 -1.2967 1.0E-4,1-1|H 1.5144 1.2689 -0.8902,2-1|H 0.2596 2.1646 -1.0E-4,2-1|H 1.514 1.2689 0.8907,2-1|H 1.4533 -1.3287 0.8901,3-1|H 1.4539 -1.3287 -0.8895,3-1|H 0.1669 -2.1742 -3.0E-4,3-1|H -1.9119 -1.3811 1.0E-4,0-1',
  'isopropylideneurea|C4H8N2O|11506445|3d|15|14|O 1.8084 0.0472 -1.0826|N -0.0704 -0.786 -0.0285|N 1.6847 0.0401 1.1969|C -1.1254 -0.0292 -0.0209,1-2|C -2.5484 -0.5312 0.012,3-1|C -0.9236 1.465 -0.0175,3-1|C 1.1747 -0.2059 -0.0593,0-2,1-1,2-1|H -3.0382 -0.1727 0.921,4-1|H -3.0859 -0.1579 -0.8634,4-1|H -2.5591 -1.6242 0.0030,4-1|H -0.313 1.781 -0.8676,5-1|H -0.4647 1.7859 0.9214,5-1|H -1.8921 1.9678 -0.1035,5-1|H 2.6015 0.4558 1.322,2-1|H 1.1595 -0.187 2.0346,2-1',
  'isopropyliminioazanide|C3H8N2|20714733|3d|13|12|N -0.8518 0 -0.4193|N -1.9421 -7.0E-4 0.1957,0-2|C 0.4209 -1.0E-4 0.3168,0-1|C 1.1857 1.2631 -0.0465,2-1|C 1.1873 -1.2624 -0.0467,2-1|H 0.202 -3.0E-4 1.3918,2-1|H 1.4053 1.3118 -1.1195,3-1|H 0.6151 2.1618 0.2151,3-1|H 2.1384 1.3049 0.4923,3-1|H 1.4072 -1.3105 -1.1197,4-1|H 0.6176 -2.1617 0.2146,4-1|H 2.14 -1.3032 0.4924,4-1|H -0.8692 -3.0E-4 -1.4423,0-1',
  'isopropylimino-(methoxyamino)-oxido-ammonium|C4H11N3O2|6712035|3d|20|19|O -2.5968 0.5262 0.3431|O -0.3747 -0.9936 0.8265|N 0.81 0.5191 -0.3979|N -0.2683 -0.0372 -0.0131,1-1,2-2|N -1.5083 0.4721 -0.621,0-1,3-1|C 2.0088 -0.036 0.2367,2-1|C 2.5145 -1.2027 -0.5986,5-1|C 3.0542 1.0621 0.3629,5-1|C -3.6393 -0.31 -0.1385,0-1|H 1.8167 -0.3854 1.2594,5-1|H 3.427 -1.6256 -0.1656,6-1|H 1.7695 -2.003 -0.6585,6-1|H 2.7402 -0.8873 -1.6235,6-1|H 3.3208 1.471 -0.618,7-1|H 3.9671 0.6838 0.8344,7-1|H 2.6742 1.8898 0.9717,7-1|H -1.3902 1.4528 -0.8706,4-1|H -4.4648 -0.2763 0.5778,8-1|H -3.2964 -1.3465 -0.2233,8-1|H -4.0052 0.0487 -1.1061,8-1',
  'isopropylimino-methoxy-oxido-ammonium|C4H10N2O2|23264256|3d|18|17|O -1.9809 -0.7345 0.0891|O -0.7608 0.7893 -1.1936|N 0.3053 -0.5772 0.2793|N -0.7367 -0.1195 -0.2939,0-1,1-1,2-2|C 1.5453 0.0672 -0.1615,2-1|C 1.8083 1.2833 0.7141,4-1|C 2.6815 -0.9414 -0.0818,4-1|C -2.8619 0.2328 0.6484,0-1|H 1.5032 0.3855 -1.2111,4-1|H 1.8828 1.0019 1.7705,5-1|H 2.7437 1.7753 0.4277,5-1|H 1.0016 2.0187 0.6267,5-1|H 2.8108 -1.3137 0.9405,6-1|H 3.6276 -0.4945 -0.4042,6-1|H 2.4771 -1.8058 -0.7229,6-1|H -3.736 -0.2886 1.0473,7-1|H -3.1957 0.9346 -0.1214,7-1|H -2.3713 0.771 1.4654,7-1',
  'isopropyliminocarbamic acid|C4H8N2O2|18691058|3d|16|15|O 2.7212 -0.7454 0.4738|O 2.011 1.0543 -0.702|N -0.3965 0.3271 -0.0954|N 0.5123 -0.3996 0.3493,2-2|C -1.7202 -0.1659 0.3,2-1|C -2.6649 1.0178 0.4455,4-1|C -2.212 -1.1545 -0.7467,4-1|C 1.7493 0.0662 -0.0244,0-1,1-2,3-1|H -1.6693 -0.6751 1.2722,4-1|H -2.7557 1.5716 -0.4955,5-1|H -3.6646 0.6874 0.7458,5-1|H -2.2949 1.7165 1.2036,5-1|H -2.2685 -0.6891 -1.7369,6-1|H -3.2073 -1.5321 -0.4903,6-1|H -1.5356 -2.0125 -0.8248,6-1|H 3.618 -0.4372 0.2226,0-1',
  'isopropylphosphine|C3H9P|537979|3d|13|12|P -1.6969 0.0209 -0.1058|C 0.1005 0.0010 0.3783,0-1|C 0.8193 1.2454 -0.1367,1-1|C 0.7772 -1.2673 -0.1358,1-1|H 0.1417 6.0E-4 1.4736,1-1|H 1.8682 1.2424 0.1797,2-1|H 0.8013 1.3024 -1.2312,2-1|H 0.3606 2.1613 0.2527,2-1|H 0.288 -2.167 0.2549,3-1|H 1.8258 -1.2991 0.1799,3-1|H 0.7562 -1.3245 -1.2303,3-1|H -1.5147 0.309 -1.4794,0-1|H -1.9785 1.3526 0.2814,0-1',
  'isopropylphosphinoformaldehyde|C4H9OP|22969898|3d|15|14|P 0.3768 0.3382 0.902|O 2.6592 0.2825 -0.3617|C -1.0249 0.0208 -0.2812,0-1|C -2.0703 1.1304 -0.2008,2-1|C -1.6578 -1.3409 -0.0053,2-1|C 1.717 -0.4309 -0.0529,0-1,1-2|H -0.6217 0.0216 -1.301,2-1|H -2.5187 1.1941 0.7974,3-1|H -1.6325 2.108 -0.4328,3-1|H -2.8782 0.9522 -0.919,3-1|H -2.0827 -1.3945 1.0038,4-1|H -0.9268 -2.1514 -0.1032,4-1|H -2.466 -1.5406 -0.7175,4-1|H 0.6633 1.6886 0.5909,0-1|H 1.6338 -1.4929 -0.3306,5-1',
  'isopropylphosphinous acid|C3H9OP|21868185|3d|14|13|P 0.9943 -0.6495 0.5373|O 2.0998 0.1416 -0.3336,0-1|C -0.5251 0.0206 -0.304,0-1|C -0.8645 1.417 0.2112,2-1|C -1.7044 -0.9295 -0.111,2-1|H -0.3158 0.0838 -1.3787,2-1|H -1.0826 1.4115 1.2855,3-1|H -0.0388 2.1173 0.0421,3-1|H -1.7445 1.815 -0.3059,3-1|H -1.9642 -1.0454 0.9477,4-1|H -1.4848 -1.9257 -0.5118,4-1|H -2.5915 -0.5534 -0.6325,4-1|H 1.0501 -1.8863 -0.1482,0-1|H 2.9973 -0.2085 -0.149,1-1',
  'isopropylphosphonous acid|C3H9O2P|19090891|3d|15|14|P 0.8537 -0.0579 0.6019|O 1.5628 -1.2073 -0.2823,0-1|O 1.5148 1.2323 -0.1081,0-1|C -0.7783 -0.0261 -0.2932,0-1|C -1.5197 1.2826 -0.0321,3-1|C -1.6332 -1.2236 0.1138,3-1|H -0.58 -0.0928 -1.3701,3-1|H -1.7258 1.4266 1.035,4-1|H -0.9499 2.1503 -0.3822,4-1|H -2.4799 1.2915 -0.5599,4-1|H -1.8643 -1.2125 1.1853,5-1|H -1.1302 -2.1713 -0.1094,5-1|H -2.5836 -1.221 -0.4315,5-1|H 2.519 -1.2625 -0.0707,1-1|H 2.4686 1.2946 0.1124,2-1',
  'isopropylsilane|C3H10Si|140355|3d|14|13|Si 1.7529 -2.0E-4 -0.1023|C -0.0918 0 0.3578,0-1|C -0.8308 -1.2536 -0.1277,1-1|C -0.8303 1.2539 -0.1277,1-1|H -0.1281 0 1.4545,1-1|H 2.4076 -1.2106 0.4559,0-1|H 2.4079 1.2099 0.4561,0-1|H 1.9012 -2.0E-4 -1.5801,0-1|H -1.872 -1.2456 0.2134,2-1|H -0.8367 -1.3198 -1.222,2-1|H -0.3642 -2.1664 0.2599,2-1|H -1.8715 1.2463 0.2134,3-1|H -0.8361 1.32 -1.2219,3-1|H -0.3633 2.1665 0.26,3-1',
  'isopropylsilicon|C3H7Si|15919735|2d|11|10|Si 3.732 0.75|C 2.866 0.25,0-1|C 2.0 0.75,1-1|C 2.866 -0.75,1-1|H 2.866 0.87,1-1|H 2.31 1.2869,2-1|H 1.4631 1.06,2-1|H 1.69 0.2131,2-1|H 2.246 -0.75,3-1|H 2.866 -1.37,3-1|H 3.486 -0.75,3-1',
  'isopropylurea|C4H10N2O|12725|3d|17|16|O 1.5034 -0.9965 -0.7595|N 0.0344 0.5032 0.2422|N 2.305 0.7359 0.5158|C -1.1969 -0.0804 -0.2325,1-1|C -2.2517 0.9998 -0.4337,3-1|C -1.6847 -1.156 0.73,3-1|C 1.2905 -0.0060 -0.0623,0-2,1-1,2-1|H -0.9965 -0.5533 -1.2016,3-1|H -3.1795 0.5728 -0.8283,4-1|H -2.4844 1.51 0.5078,4-1|H -1.9002 1.7586 -1.1414,4-1|H -0.9356 -1.9468 0.8463,5-1|H -2.6084 -1.6176 0.3657,5-1|H -1.8799 -0.7395 1.7245,5-1|H -0.0192 1.2838 0.8898,1-1|H 2.11 1.5513 1.087,2-1|H 3.2793 0.486 0.3837,2-1',
  'ketene|C2H2O|10038|3d|5|4|O 1.2165 -1.0E-4 -1.0E-4|C -1.257 -1.0E-4 -1.0E-4|C 0.0406 2.0E-4 1.0E-4,0-2,1-2|H -1.8085 0.8029 0.4744,1-1|H -1.808 -0.8027 -0.4756,1-1',
  'keto(methylimino)methane|C2H3NO|12228|3d|7|6|O -1.6299 0.2844 0|N 0.5562 -0.5784 0|C 1.6086 0.4397 0,1-1|C -0.535 -0.1456 0,0-2,1-2|H 2.5848 -0.0559 0,2-1|H 1.5564 1.0725 0.8938,2-1|H 1.5564 1.0725 -0.8939,2-1',
  'keto(methyloximino)methane|C2H3NO2|13001110|3d|8|7|O 0.957 -0.5073 0|O -2.1816 -0.2387 0|N 0.0327 0.5452 0,0-1|C 2.2642 0.0486 0,0-1|C -1.0722 0.1522 0,1-2,2-2|H 2.9885 -0.7701 -1.0E-4,3-1|H 2.4196 0.6555 0.8975,3-1|H 2.4195 0.6556 -0.8974,3-1',
  'keto-methyl-[methyl(oxido)amino]ammonium|C2H6N2O2|142199|3d|12|11|O -1.2346 -1.2528 -5.0E-4|O 1.5007 -1.1487 1.0E-4|N -0.7177 -0.0885 5.0E-4,0-2|N 0.701 0.0377 3.0E-4,1-1,2-1|C -1.5839 1.0914 0,2-1|C 1.3344 1.3608 -4.0E-4,3-1|H -2.6278 0.7671 7.0E-4,4-1|H -1.3833 1.6736 -0.9014,4-1|H -1.3827 1.6748 0.9007,4-1|H 1.0242 1.897 0.8994,5-1|H 1.0239 1.8964 -0.9004,5-1|H 2.4226 1.2539 -6.0E-4,5-1',
  'keto-methyl-oxido-phosphonium|CH3O2P|6369389|3d|7|6|P -0.0848 -0.1023 -0.5889|O -1.0478 1.0058 0.1878,0-1|O -0.3926 -1.2636 0.2424,0-2|C 1.5252 0.3601 0.1587,0-1|H 2.292 -0.378 -0.0953,3-1|H 1.4629 0.4259 1.2494,3-1|H 1.8543 1.3318 -0.2214,3-1',
  'keto-oxido-[(E)-prop-1-enyl]phosphonium|C3H5O2P|12844424|3d|11|10|P 1.2213 -0.111 0.5667|O 2.1651 1.012 -0.2092,0-1|O 1.4507 -1.2422 -0.3269,0-2|C -1.5305 -0.2241 0.2751|C -2.8929 0.1462 -0.2137,3-1|C -0.4137 0.4191 -0.0921,0-1,3-2|H -1.4839 -1.0712 0.9554,3-1|H -3.3431 -0.7017 -0.7388,4-1|H -3.5345 0.4058 0.634,4-1|H -2.8714 0.9994 -0.8991,4-1|H -0.4819 1.2726 -0.7599,5-1',
  'keto-oxido-phosphino-phosphonium|H2O2P2|22447242|3d|6|5|P -0.2627 0.1093 -0.6167|P 1.877 -0.1489 0.1216,0-1|O -0.9524 -1.151 0.2152,0-1|O -0.6619 1.1906 0.2799,0-2|H 1.6402 0.0549 1.5016,1-1|H 2.3363 1.1663 -0.1263,1-1',
  'keto-oxido-propa-1,2-dienyl-phosphonium|C3H3O2P|23266466|3d|9|8|P -1.1463 -0.0080 -0.5933|O -1.0781 1.4419 0.213,0-1|O -2.1971 -0.6446 0.1965,0-2|C 0.3052 -0.8168 0.1859,0-1|C 1.4729 -0.2608 0.0596,3-2|C 2.6435 0.2884 -0.0617,4-2|H 0.2306 -1.7858 0.6679,3-1|H 2.7494 1.3669 -0.0618,5-1|H 3.5319 -0.3234 -0.1663,5-1',
  'keto-oxido-vinyl-phosphonium|C2H3O2P|22401997|3d|8|7|P -0.6458 0.0714 0.5905|O -0.8086 -1.3847 -0.1896,0-1|O -1.5429 0.8655 -0.2442,0-2|C 0.9493 0.5964 -0.1566,0-1|C 2.048 -0.1486 -1.0E-4,3-2|H 1.0263 1.5281 -0.7092,3-1|H 2.9889 0.1751 -0.4333,4-1|H 2.0503 -1.0825 0.5521,4-1',
  'ketocarbamic acid|CHNO3|21950274|3d|6|5|O 0.5539 1.3333 1.0E-4|O 1.5078 -0.7258 0|O -1.7567 0.1054 -1.0E-4|N -0.8073 -0.6865 2.0E-4,2-2|C 0.5022 -0.0263 -2.0E-4,0-1,1-2,3-1|H 1.4777 1.6636 2.0E-4,0-1',
  'ketocyanamide|CN2O|123214|3d|4|3|O -1.5402 0.4494 0|N -0.7883 -0.5304 0,0-2|N 1.7215 0.2018 0|C 0.607 -0.1208 -1.0E-4,1-1,2-3',
  'ketomethanone hydrazone|CH2N2O|14340702|3d|6|5|O -1.6142 -0.2524 0|N 1.523 -0.4334 0|N 0.5969 0.5436 0,1-1|C -0.5057 0.1422 1.0E-4,0-2,2-2|H 1.3117 -1.1545 -0.6899,1-1|H 2.4311 -0.0389 -0.2384,1-1',
  'ketomethanone oxime|CHNO2|21705550|3d|5|4|O -1.5328 -0.4519 0|O 1.6078 -0.2704 0|N -0.5844 0.5723 0,0-1|C 0.5093 0.1501 0,1-2,2-2|H -2.3652 0.0506 0,0-1',
  'ketomethylammonium|CH3NO|21133286|3d|6|5|O 1.2674 0 0|N -1.3589 0 0|C 0.0915 1.0E-4 -1.0E-4,0-2,1-1|H -1.7142 0.2776 -0.923,1-1|H -1.714 0.6606 0.702,1-1|H -1.714 -0.9382 0.2213,1-1',
  'ketomethylene(methylazo)amine|C2H3N3O|21429784|3d|9|8|O 2.607 -0.4949 0|N -1.5626 0.4178 2.0E-4|N -0.4876 -0.2144 3.0E-4,1-2|N 0.5727 0.6808 -1.0E-4,2-1|C -2.7163 -0.4802 -2.0E-4,1-1|C 1.5868 0.091 -1.0E-4,0-2,3-2|H -2.7209 -1.1146 0.8924,4-1|H -2.7206 -1.1143 -0.893,4-1|H -3.6356 0.1127 -3.0E-4,4-1',
  'ketophosphine|HOP|166931|3d|3|2|P 0.7302 0 0|O -0.7302 0 0,0-2|H 0.9296 -1.3335 -0.4292,0-1',
  'ketourea|CH2N2O2|498389|3d|7|6|O 1.4534 -0.7911 1.0E-4|O -1.7586 0.1311 1.0E-4|N 0.6243 1.3508 0|N -0.8174 -0.6699 -1.0E-4,1-2|C 0.4984 -0.021 -2.0E-4,0-2,2-1,3-1|H -0.1842 1.9644 0,2-1|H 1.5371 1.7937 2.0E-4,2-1',
  'lactamide|C3H7NO2|94220|3d|13|12|O -1.416 1.0988 -0.1762|O 1.1967 1.1502 0.3963|N 1.5202 -1.0347 -0.2374|C -0.711 -0.1108 -0.3996,0-1|C -1.342 -1.1956 0.4586,3-1|C 0.7521 0.0921 -0.0418,1-2,2-1,3-1|H -0.793 -0.3704 -1.4605,3-1|H -0.9064 -2.1807 0.2673,4-1|H -1.2194 -0.9709 1.5245,4-1|H -2.4195 -1.254 0.2697,4-1|H -1.0713 1.7581 -0.8026,0-1|H 1.1436 -1.8944 -0.623,2-1|H 2.5124 -1.0302 -0.0252,2-1',
  'lactic acid|C3H6O3|612|3d|12|11|O -1.3875 1.1182 0.1968|O 1.4877 -1.0368 0.2617|O 1.2263 1.1148 -0.4123|C -0.7078 -0.1118 0.4002,0-1|C -1.3669 -1.1626 -0.4759,3-1|C 0.7481 0.0781 0.0295,1-1,2-2,3-1|H -0.7822 -0.3748 1.4601,3-1|H -1.2848 -0.8968 -1.536,4-1|H -2.4357 -1.2376 -0.2485,4-1|H -0.91 -2.1472 -0.3365,4-1|H -1.0263 1.7604 0.8318,0-1|H 2.4313 -0.9049 0.0279,1-1',
  'lactonitrile|C3H5NO|6572|3d|10|9|O -1.1198 1.2042 -0.1817|N 2.0295 -0.0518 -0.1411|C -0.5415 0.0373 0.396,0-1|C -1.2622 -1.1768 -0.1683,2-1|C 0.894 -0.013 0.0951,1-3,2-1|H -0.7024 0.0835 1.4784,2-1|H -2.3345 -1.1206 0.0492,3-1|H -1.1648 -1.2239 -1.2594,3-1|H -0.869 -2.1085 0.2517,3-1|H -0.7043 1.9772 0.2379,0-1',
  'maleic acid|C4H4O4|444266|3d|12|11|O 1.8166 -0.3326 1.1897|O -2.7358 -0.0859 0.0215|O 1.8573 -0.4747 -1.0807|O -0.7986 -1.2906 0.0077|C 0.5582 1.2264 -0.0555|C -0.7761 1.1186 -0.0301,4-2|C 1.4679 0.0629 -0.0541,0-1,2-2,4-1|C -1.3895 -0.2241 0.0014,1-1,3-2,5-1|H 1.029 2.2034 -0.0772,4-1|H -1.4105 1.9971 -0.0315,5-1|H 2.4203 -1.1057 1.1745,0-1|H -3.1938 -0.9532 0.0425,1-1',
  'malonaldehyde|C3H4O2|10964|3d|9|8|O 1.3685 0.8902 0.0022|O -1.3685 0.8902 0.0022|C -1.0E-4 -1.1149 0.0069|C 1.2852 -0.3328 -0.0057,0-2,2-1|C -1.2852 -0.3328 -0.0056,1-2,2-1|H 0 -1.7434 0.9028,2-1|H -1.0E-4 -1.7651 -0.8735,2-1|H 2.2008 -0.9494 -0.0178,3-1|H -2.2008 -0.9493 -0.0176,4-1',
  'malonaldehydic acid|C3H4O3|868|3d|10|9|O 2.1601 -0.3532 -0.0229|O 0.5852 1.2854 0.0124|O -1.939 0.5788 -0.0098|C -0.1236 -1.0199 0.0263|C 0.8811 0.0977 0.0070,0-1,1-2,3-1|C -1.5639 -0.5889 -0.0131,2-2,3-1|H 0.021 -1.6048 0.9398,3-1|H 0.0481 -1.6552 -0.8484,3-1|H -2.2984 -1.4122 -0.0364,5-1|H 2.8078 0.3834 -0.0379,0-1',
  'malonamide|C3H6N2O2|7911|3d|13|12|O 1.3187 -1.0759 0.6697|O -1.2983 -1.0793 -0.6698|N 2.3554 0.6461 -0.4463|N -2.3731 0.6354 0.4205|C -0.0031 0.8365 0.0216|C 1.2664 0.0211 0.1192,0-2,2-1,4-1|C -1.266 0.0161 -0.115,1-2,3-1,4-1|H -0.0555 1.4598 0.9219,4-1|H 0.0423 1.5051 -0.8459,4-1|H 3.2694 0.2056 -0.4403,2-1|H 2.2946 1.56 -0.8835,2-1|H -2.3276 1.5483 0.8617,3-1|H -3.2851 0.1919 0.3872,3-1',
  'malonamidine|C3H8N4|414130|3d|15|14|N -1.79 1.1746 0.2796|N 1.8213 -1.1601 0.2915|N -1.7489 -1.1856 0.2637|N 1.7177 1.198 0.2513|C 3.0E-4 -0.023 -0.9224|C -1.2583 -0.0353 -0.0816,0-1,2-2,4-1|C 1.258 0.0313 -0.0821,1-1,3-2,4-1|H 0.022 -0.921 -1.5506,4-1|H -0.0213 0.8455 -1.591,4-1|H -2.6275 1.2308 0.849,0-1|H -1.3655 2.0516 -0.0032,0-1|H 1.4203 -2.051 0.0183,1-1|H 2.6599 -1.1881 0.8613,1-1|H -2.5883 -1.0287 0.8324,2-1|H 2.5608 1.0693 0.8215,3-1',
  'malonic acid|C3H4O4|867|3d|11|10|O 2.3669 0.8008 0.0072|O -2.3647 0.8055 0.0057|O 1.3137 -1.2182 0.0020|O -1.3258 -1.2144 0.0023|C 0.0055 0.8153 -0.0063|C 1.2701 0.0037 -0.0067,0-1,2-2,4-1|C -1.2657 0.0073 -0.0043,1-1,3-2,4-1|H 0.0066 1.44 0.8932,4-1|H 0.0052 1.4393 -0.9061,4-1|H 3.1981 0.2799 0.0182,0-1|H -3.1954 0.2836 0.0143,1-1',
  'malonohydrazide|C3H8N4O2|77433|3d|17|16|O 1.2538 1.0936 0.7661|O -1.2338 1.0904 -0.7549|N 2.3768 -0.6471 -0.2874|N -2.3892 -0.6416 0.2775|N 3.6086 -0.0359 -0.171,2-1|N -3.6162 -0.0297 0.1211,3-1|C -0.0024 -0.823 0.0303|C 1.2587 -0.0036 0.2116,0-2,2-1,6-1|C -1.2563 -0.0030 -0.1933,1-2,3-1,6-1|H -0.1127 -1.4443 0.9268,6-1|H 0.1005 -1.4934 -0.8311,6-1|H 2.3361 -1.5612 -0.7269,2-1|H -2.3619 -1.5526 0.7244,3-1|H 4.2134 -0.6831 0.3329,4-1|H 3.9938 0.0343 -1.112,4-1|H -4.2071 -0.6797 -0.3958,5-1|H -4.0286 0.0474 1.0499,5-1',
  'malononitrile|C3H2N2|8010|3d|7|6|N -2.1947 -0.5438 0|N 2.1947 -0.5438 0|C 0 0.902 0|C -1.2245 0.0928 0,0-3,2-1|C 1.2244 0.0928 -1.0E-4,1-3,2-1|H -1.0E-4 1.5577 -0.8782,2-1|H 0 1.5576 0.8783,2-1',
  'malonyl dichloride|C3H2Cl2O2|74269|3d|9|8|Cl -2.6729 0.8088 -0.4139|Cl 2.6594 0.8199 0.431|O -1.2856 -1.1491 0.7061|O 1.3005 -1.1511 -0.7009|C -0.0024 0.7618 -0.0181|C -1.2711 -0.0463 0.1684,0-1,2-2,4-1|C 1.272 -0.044 -0.1726,1-1,3-2,4-1|H -0.0854 1.384 -0.9166,4-1|H 0.0751 1.4212 0.8539,4-1',
  'mercapto(phosphino)boron|BH3PS|22134337|2d|6|5|S 4.269 0.06|P 2.5369 0.06|B 3.403 0.56,0-1,1-1|H 2.0 0.37,1-1|H 2.5369 -0.56,1-1|H 4.8059 0.37,0-1',
  'mercaptoboron|BHS|12533190|2d|3|2|S 2.5369 -0.25|B 3.403 0.25,0-1|H 2.0 0.06,0-1',
  'mercaptosilane|H4SSi|139670|3d|6|5|S 1.0717 0 0|Si -1.0717 0 0,0-1|H -1.5624 -1.1177 -0.8458,1-1|H -1.5624 1.2909 -0.5456,1-1|H -1.5631 -0.1732 1.3906,1-1|H 1.256 0.1642 -1.318,0-1',
  'mercaptosilicon|HSSi|6327239|2d|3|2|S 2.5369 -0.25|Si 3.403 0.25,0-1|H 2.0 0.06,0-1',
  'methacrylamide|C4H7NO|6595|3d|13|12|O -1.4714 -1.0341 -9.0E-4|N -1.3131 1.2446 5.0E-4|C 0.7228 -0.0756 5.0E-4|C 1.5447 1.1773 -9.0E-4,2-1|C -0.7749 -0.0212 3.0E-4,0-2,1-1,2-1|C 1.2919 -1.2909 4.0E-4,2-2|H 1.3334 1.777 -0.8921,3-1|H 1.3353 1.7778 0.8904,3-1|H 2.6189 0.9616 -0.0018,3-1|H 2.3722 -1.3997 -1.0E-4,5-1|H 0.716 -2.2102 9.0E-4,5-1|H -0.7616 2.0955 0.0013,1-1|H -2.3199 1.372 1.0E-4,1-1',
  'methacrylic acid|C4H6O2|4093|3d|12|11|O 1.1686 -1.2836 -9.0E-4|O 1.5492 0.9562 6.0E-4|C -0.707 0.1092 -2.0E-4|C -1.5443 -1.1324 7.0E-4,2-1|C 0.7748 0.0117 4.0E-4,0-1,1-2,2-1|C -1.2413 1.3389 -6.0E-4,2-2|H -1.337 -1.7356 0.8907,3-1|H -2.6153 -0.903 0.0011,3-1|H -1.3378 -1.7362 -0.8891,3-1|H -2.318 1.4776 -8.0E-4,5-1|H -0.6367 2.2397 -0.0010,5-1|H 2.1458 -1.3704 -0.0011,0-1',
  'methacrylonitrile|C4H5N|31368|3d|10|9|N 2.0596 -0.0742 1.0E-4|C -1.3125 -1.2218 1.0E-4|C -0.5246 0.0548 -2.0E-4,1-1|C -1.1231 1.2551 1.0E-4,2-2|C 0.9007 -0.0138 -2.0E-4,0-3,2-1|H -1.0755 -1.817 -0.8883,1-1|H -2.3927 -1.0404 4.0E-4,1-1|H -1.0751 -1.817 0.8884,1-1|H -2.2048 1.3446 3.0E-4,3-1|H -0.5525 2.179 1.0E-4,3-1',
  'methanediol|CH4O2|79015|3d|7|6|O -1.1724 -0.2653 0|O 1.1725 -0.2653 0|C -1.0E-4 0.5306 0,0-1,1-1|H 0 1.1315 -0.9132,2-1|H -1.0E-4 1.2077 0.8604,2-1|H -1.3701 -0.4828 0.9267,0-1|H 1.3702 -0.4828 0.9267,1-1',
  'methanetetrol|CH4O4|9547954|3d|9|8|O 1.0448 -0.1591 0.9557|O -1.1417 0.6118 0.6052|O 0.4721 0.8304 -1.0516|O -0.3693 -1.2801 -0.5116|C -0.0058 -0.0030 0.0022,0-1,1-1,2-1,3-1|H 0.833 0.4026 1.7192,0-1|H -1.0878 0.4513 1.5617,1-1|H 1.3824 1.0767 -0.8161,2-1|H -0.2188 -1.2437 -1.4712,3-1',
  'methanetricarbaldehyde|C4H4O3|551778|3d|11|10|O 0.937 -1.9527 0.4474|O 1.2228 1.7875 0.4475|O -2.1597 0.1651 0.4475|C -2.0E-4 -1.0E-4 -0.65|C 1.1058 -0.9444 -0.2308,0-2,3-1|C 0.2653 1.4298 -0.2309,1-2,3-1|C -1.371 -0.4854 -0.2307,2-2,3-1|H -2.0E-4 -1.0E-4 -1.7471,3-1|H 2.1135 -0.6841 -0.5998,4-1|H -0.4637 2.1725 -0.6,5-1|H -1.6495 -1.4883 -0.5995,6-1',
  'methanetricarbonitrile|C4HN3|5232958|3d|8|7|N -2.3801 -0.8192 0.2575|N 1.8996 -1.6515 0.2575|N 0.4806 2.4708 0.2574|C -1.0E-4 0 -0.5214|C -1.331 -0.4582 -0.0837,0-3,3-1|C 1.0623 -0.9237 -0.0837,1-3,3-1|C 0.2686 1.3818 -0.0836,2-3,3-1|H 0 1.0E-4 -1.6198,3-1',
  'methanetricarboxamide|C4H7N3O3|21217368|3d|17|16|O 1.6619 0.9032 -1.0445|O -0.0491 -1.8902 -1.0449|O -1.6133 0.9871 -1.0443|N 2.3881 -0.1262 0.8782|N -1.3027 -2.0053 0.8786|N -1.085 2.1313 0.8781|C 1.0E-4 0 0.4721|C 1.4173 0.3199 0.0088,0-2,3-1,6-1|C -0.4317 -1.3871 0.0088,1-2,4-1,6-1|C -0.9857 1.0674 0.0091,2-2,5-1,6-1|H 1.0E-4 0 1.5715,6-1|H 2.1662 -0.618 1.7379,3-1|H 3.3721 0.0217 0.6802,3-1|H -1.6174 -1.5677 1.7385,4-1|H -1.6665 -2.9316 0.6804,4-1|H -0.548 2.1855 1.7377,5-1|H -1.7052 2.9093 0.6799,5-1',
  'methanetriol|CH4O3|5231666|3d|8|7|O -0.6364 -1.2041 0.1|O 1.3623 0.052 0.1002|O -0.7266 1.1521 0.1|C 7.0E-4 0 -0.3001,0-1,1-1,2-1|H -0.0159 -6.0E-4 -1.3946,3-1|H -0.626 -1.2125 1.0718,0-1|H 1.9068 0.0728 -0.7049,1-1|H -0.7168 1.1612 1.0718,2-1',
  'methanidyl(2-methoxyethyl)ammonium|C4H11NO|23378724|3d|17|16|O -1.3865 -0.3637 0.3038|N 1.4024 -0.4013 -0.2891|C 0.7068 0.8079 0.2188,1-1|C -0.7393 0.7814 -0.2354,0-1,2-1|C 2.7673 -0.3991 0.0912,1-1|C -2.7507 -0.4252 -0.0893,0-1|H 0.7706 0.7844 1.3128,2-1|H 1.2215 1.6915 -0.1746,2-1|H -1.246 1.6864 0.1193,3-1|H -0.7956 0.757 -1.3303,3-1|H 1.3245 -0.4463 -1.3151,1-1|H 0.9369 -1.2484 0.0663,1-1|H 3.0705 -0.8669 1.02,4-1|H 3.5092 0.0485 -0.5591,4-1|H -3.196 -1.3206 0.3524,5-1|H -2.8333 -0.4953 -1.1783,5-1|H -3.2951 0.4515 0.2749,5-1',
  'methanidyl(2-methoxyethyl)oxonium|C4H10O2|20825884|3d|16|15|O -1.3845 -0.3412 -0.2911|O 1.3692 -0.3766 0.2891|C -0.7295 0.791 0.2183,0-1|C 0.7283 0.7916 -0.2083,1-1,2-1|C 2.7368 -0.4231 -0.0934,1-1|C -2.7203 -0.4417 0.0854,0-1|H -1.222 1.6991 -0.148,2-1|H -0.7865 0.7709 1.3141,2-1|H 0.802 0.8095 -1.3027,3-1|H 1.2265 1.682 0.1922,3-1|H -0.8894 -1.1762 -0.0868,0-1|H 3.178 -1.3355 0.3166,4-1|H 3.2779 0.4381 0.3103,4-1|H 2.8298 -0.4501 -1.1834,4-1|H -3.4114 0.0845 -0.5521,5-1|H -2.8941 -0.8731 1.0578,5-1',
  'methanidyl(dimethyl)ammonium|C3H9N|23378726|3d|13|12|N -1.0E-4 0.0069 0.3398|C -1.2513 -0.6824 -0.1125,0-1|C 1.2509 -0.683 -0.1125,0-1|C 4.0E-4 1.3585 -0.1148,0-1|H -1.0E-4 0.0044 1.3697,0-1|H -1.2742 -0.709 -1.2066,1-1|H -1.2386 -1.6976 0.2942,1-1|H -2.1122 -0.1378 0.2876,1-1|H 1.2738 -0.7096 -1.2066,2-1|H 2.1121 -0.1389 0.2876,2-1|H 1.2377 -1.6982 0.2942,2-1|H 8.0E-4 2.1657 0.6082,3-1|H 4.0E-4 1.586 -1.1752,3-1',
  'methanidyl(methyl)ammonium|C2H7N|23378727|3d|10|9|N -0.0336 -0.5478 0|C 1.2125 0.2624 0,0-1|C -1.1789 0.2855 0,0-1|H -0.0429 -1.1678 0.8218,0-1|H -0.0429 -1.1678 -0.8218,0-1|H 1.2349 0.877 -0.9046,1-1|H 1.2349 0.877 0.9046,1-1|H 2.0524 -0.4367 0,1-1|H -1.6237 0.5933 0.9386,2-1|H -1.6237 0.5935 -0.9386,2-1',
  'methanidyl(methylene)ammonium|C2H5N|25164002|3d|8|7|N -0.048 -0.4386 0|C 1.1855 0.2057 0,0-1|C -1.1375 0.2329 0,0-2|H -0.0491 -1.4599 0,0-1|H 2.0807 -0.4025 -2.0E-4,1-1|H 1.2435 1.2872 -3.0E-4,1-1|H -2.0899 -0.3152 0,2-1|H -1.1282 1.333 0,2-1',
  'methanidyl(methylol)ammonium|C2H7NO|20723434|3d|11|10|O -1.8439 0.1325 -0.0034|N 0.5767 0.5032 0.0032|C -0.5565 -0.4678 0.0036,0-1,1-1|C 1.8238 -0.1679 -0.0034,1-1|H 0.5023 1.1158 0.8268,1-1|H 0.4968 1.1203 -0.8167,1-1|H -0.4649 -1.0834 0.9052,2-1|H -0.4597 -1.0907 -0.8924,2-1|H 2.3085 -0.4177 0.9328,3-1|H 2.3033 -0.409 -0.9444,3-1|H -2.4951 -0.5897 -0.0023,0-1',
  'methanidyl(propargyl)ammonium|C4H7N|20723544|3d|12|11|N -1.0808 -0.4864 0.0188|C -0.1212 0.6485 0.0097,0-1|C -2.4174 -0.0191 -0.0185,0-1|C 1.2467 0.1367 -7.0E-4,1-1|C 2.3727 -0.2797 -0.0094,3-3|H -0.9339 -1.0667 0.8572,0-1|H -0.9048 -1.1044 -0.7865,0-1|H -0.3175 1.2485 -0.8862,1-1|H -0.3076 1.2527 0.9047,1-1|H -2.9489 0.1739 0.9056,2-1|H -2.9151 0.121 -0.9705,2-1|H 3.3714 -0.6493 -0.0171,4-1',
  'methanidyl(propyl)ammonium|C4H11N|23545739|3d|16|15|N 1.24 -0.4804 -0.0154|C 0.0279 0.3732 0.0052,0-1|C -1.2062 -0.5147 0.0151,1-1|C -2.4802 0.3142 -0.01,2-1|C 2.4184 0.3076 0.0051,0-1|H 0.0487 1.0084 -0.8883,1-1|H 0.067 0.9978 0.9055,1-1|H -1.1979 -1.1827 -0.8545,2-1|H -1.2068 -1.1496 0.9091,2-1|H 1.2331 -1.0812 -0.8518,0-1|H 1.2329 -1.1203 0.7914,0-1|H -2.5374 0.9719 0.8634,3-1|H -2.5275 0.9341 -0.9111,3-1|H -3.358 -0.3395 -0.0011,3-1|H 2.8752 0.5724 0.951,4-1|H 2.874 0.623 -0.9257,4-1',
  'methanidyl(propyl)oxonium|C4H10O|22980634|3d|15|14|O 0.9245 -0.2884 -0.3008|C -1.3294 0.5761 -0.2226|C 0.1111 0.7075 0.2593,0-1,1-1|C -1.9593 -0.7587 0.1523,1-1|C 2.253 -0.2364 0.1117,0-1|H -1.9254 1.3862 0.2135,1-1|H -1.3739 0.6964 -1.3119,1-1|H 0.4939 1.6952 -0.0265,2-1|H 0.1417 0.6318 1.3534,2-1|H -1.4517 -1.5956 -0.3374,3-1|H -1.9242 -0.9184 1.2347,3-1|H -3.0089 -0.7784 -0.1585,3-1|H 0.8542 -0.3132 -1.2897,0-1|H 2.8485 0.5254 -0.3659,4-1|H 2.5952 -1.1347 0.5992,4-1',
  'methanidyl(trimethyl)ammonium|C4H11N|12436722|3d|16|15|N -3.0E-4 -2.0E-4 5.0E-4|C 1.4056 0.0158 0.5671,0-1|C -0.735 -1.2586 0.4254,0-1|C -0.7706 1.2307 0.442,0-1|C 0.1003 0.0123 -1.435,0-1|H 1.9403 -0.8745 0.2191,1-1|H 1.9145 0.9262 0.2327,1-1|H 1.3331 0.0065 1.6592,1-1|H -0.8178 -1.2527 1.5168,2-1|H -1.7322 -1.2579 -0.0273,2-1|H -0.1631 -2.134 0.0996,2-1|H -0.2239 2.1266 0.1287,3-1|H -1.7673 1.2078 -0.0113,3-1|H -0.8534 1.2076 1.5332,3-1|H 0.167 -0.916 -1.9933,4-1|H 0.1971 0.9496 -1.9735,4-1',
  'methanidyl-[2-(methylamino)ethyl]ammonium|C4H12N2|21030028|3d|18|17|N 1.799 0.511 -0.0142|N -1.791 -0.5139 -0.0037|C 0.6456 -0.4217 0.0040,0-1|C -0.6424 0.3838 0.025,1-1,2-1|C -3.0378 0.2381 -0.0109,1-1|C 3.0266 -0.1974 -3.0E-4,0-1|H 0.7079 -1.0477 -0.8946,2-1|H 0.7331 -1.0498 0.8992,2-1|H -0.6727 1.0105 0.9251,3-1|H -0.6691 1.0496 -0.8466,3-1|H 1.7516 1.1447 0.7963,0-1|H 1.7505 1.1147 -0.8471,0-1|H -1.7685 -1.1252 0.812,1-1|H -3.1103 0.8785 -0.896,4-1|H -3.1405 0.8553 0.8877,4-1|H -3.8823 -0.4574 -0.0392,4-1|H 3.5022 -0.4364 0.9433,5-1|H 3.4999 -0.4774 -0.9337,5-1',
  'methanidyl-methyl-methylene-ammonium|C3H7N|23387030|3d|11|10|N 0.0229 0.0524 1.0E-4|C -1.4492 -0.0028 0,0-1|C 0.7001 -1.1781 0,0-1|C 0.7262 1.1286 0,0-2|H -1.7819 -0.5281 0.9,1-1|H -1.7818 -0.5283 -0.9001,1-1|H -1.8522 1.0143 -2.0E-4,1-1|H 0.1275 -2.0979 1.0E-4,2-1|H 1.7834 -1.2092 0,2-1|H 0.2176 2.1037 -1.0E-4,3-1|H 1.8263 1.0897 -1.0E-4,3-1',
  'methanidylammonium|CH5N|22979403|3d|7|6|N -0.704 0 0|C 0.704 0 0,0-1|H -1.082 0.8455 -0.4474,0-1|H -1.0853 -0.0356 0.9547,0-1|H -1.082 -0.8098 -0.5092,0-1|H 1.2434 0.0471 -0.9378,1-1|H 1.2462 -0.0476 0.9361,1-1',
  'methanidylidene(dimethyl)ammonium|C3H7N|5255251|3d|11|10|N -0.0011 0.0531 0.0017|C 1.2681 -0.7017 -5.0E-4,0-1|C -1.2909 -0.665 -5.0E-4,0-1|C 0.024 1.3136 -6.0E-4,0-2|H 1.8971 -0.3429 0.8197,1-1|H 1.7625 -0.5488 -0.9641,1-1|H 1.0516 -1.7643 0.1413,1-1|H -1.297 -1.3558 -0.8481,2-1|H -2.1185 0.0453 -0.0953,2-1|H -1.3761 -1.2157 0.9401,2-1|H 0.0451 2.3786 -0.0026,3-1',
  'methanidylidynesilanylium|CSi|9863|3d|2|1|Si 0.757 0 0|C -0.757 0 0,0-3',
  'methanidyloxonium|CH4O|23559741|3d|6|5|O -0.6937 0 0|C 0.6937 0 0,0-1|H -1.0605 -0.6621 -0.6398,0-1|H -1.0619 0.9055 -0.1639,0-1|H 1.1286 -0.7862 0.5955,1-1|H 1.1349 0.4969 -0.8489,1-1',
  'methanol|CH4O|887|3d|6|5|O 0.7079 0 0|C -0.7079 0 0,0-1|H -1.0732 -0.769 0.6852,1-1|H -1.0731 -0.1947 -1.0113,1-1|H -1.0632 0.9786 0.3312,1-1|H 0.9936 -0.8804 -0.298,0-1',
  'methanone|CHO|123370|2d|3|2|O 3.403 0.25|C 2.5369 -0.25,0-2|H 2.0 0.06,1-1',
  'methoxy(2-methoxyethyl)amine|C4H11NO2|19882916|3d|18|17|O -2.2137 -0.2348 0.2307|O 1.8709 0.3213 0.479|N 1.3795 -0.769 -0.3523,1-1|C 0.0382 -1.0364 0.145,2-1|C -0.9161 0.0756 -0.2599,0-1,3-1|C -3.1904 0.7928 -0.0952,0-1|C 3.0316 0.8505 -0.1473,1-1|H 0.0326 -1.1726 1.2339,3-1|H -0.3179 -1.9844 -0.2753,3-1|H -0.9562 0.1666 -1.3521,4-1|H -0.5993 1.0373 0.1601,4-1|H 1.988 -1.5284 -0.0454,2-1|H -4.1547 0.4776 0.3105,5-1|H -3.2689 0.8954 -1.181,5-1|H -2.8954 1.7404 0.364,5-1|H 3.4019 1.6796 0.462,6-1|H 2.791 1.2338 -1.1443,6-1|H 3.8168 0.0902 -0.2119,6-1',
  'methoxy(2-nitroethyl)amine|C3H8N2O3|19042138|3d|16|15|O 2.2001 0.5004 -0.1767|O -2.7229 -0.8081 0.3317|O -2.274 1.2368 -0.3547|N 1.6091 -0.8248 -0.2939,0-1|N -1.946 0.1428 0.1367,1-1,2-2|C 0.2204 -0.5734 -0.6594,3-1|C -0.5385 -0.0291 0.5358,4-1,5-1|C 3.4517 0.3554 0.4805,0-1|H 0.16 0.1085 -1.5176,5-1|H -0.2245 -1.5218 -0.9845,5-1|H -0.5196 -0.7169 1.3884,6-1|H -0.1712 0.9485 0.8659,6-1|H 2.0946 -1.1752 -1.1203,3-1|H 3.8998 1.3472 0.5868,7-1|H 4.1292 -0.2691 -0.1111,7-1|H 3.3156 -0.0721 1.4793,7-1',
  'methoxy(2-nitropropyl)amine|C4H10N2O3|19042155|3d|19|18|O 2.2852 -0.6734 -0.0406|O -2.349 -1.3211 0.5211|O -2.504 0.4696 -0.7531|N 1.6896 0.4698 -0.7164,0-1|N -1.8909 -0.2885 0.0118,1-1,2-2|C -0.5 0.0846 0.362,4-1|C 0.3008 0.0808 -0.9385,3-1,5-1|C -0.5667 1.4323 1.0642,5-1|C 3.5352 -0.2541 0.4894,0-1|H -0.1273 -0.6777 1.0568,5-1|H -0.1244 0.7962 -1.6536,6-1|H 0.2512 -0.9027 -1.425,6-1|H -0.9036 2.2322 0.3947,7-1|H -1.254 1.4023 1.9178,7-1|H 0.4182 1.7183 1.4485,7-1|H 2.1751 0.4322 -1.6133,3-1|H 3.9871 -1.1014 1.0126,8-1|H 3.3957 0.5614 1.2068,8-1|H 4.211 0.0576 -0.3136,8-1',
  'methoxy(3-nitropropyl)amine|C4H10N2O3|22359088|3d|19|18|O -2.6397 0.523 -0.3451|O 2.6911 1.2388 -0.6293|O 3.0281 -0.1315 1.0627|N -2.3122 -0.7731 0.2313,0-1|N 2.4558 0.1977 0.0089,1-1,2-2|C 0.0912 -0.3012 0.1345|C -1.0567 -1.1515 -0.4062,3-1,5-1|C 1.4096 -0.701 -0.5067,4-1,5-1|C -3.6671 1.0987 0.45,0-1|H -0.1025 0.7625 -0.0564,5-1|H 0.1553 -0.415 1.2251,5-1|H -1.1305 -1.0603 -1.4969,6-1|H -0.8612 -2.207 -0.1851,6-1|H 1.6965 -1.7274 -0.2565,7-1|H 1.3879 -0.5942 -1.5962,7-1|H -3.0544 -1.3494 -0.1668,3-1|H -3.9127 2.08 0.0344,8-1|H -3.326 1.235 1.4814,8-1|H -4.5684 0.4774 0.4268,8-1',
  'methoxy(dimethyl)amine|C3H9NO|138559|3d|14|13|O -0.6416 0.6825 0.2753|N 0.4489 -0.0271 -0.3848,0-1|C 1.6579 0.6654 0.0518,1-1|C 0.3955 -1.3788 0.1643,1-1|C -1.8608 0.058 -0.1067,0-1|H 2.5492 0.1785 -0.3583,2-1|H 1.75 0.6967 1.1437,2-1|H 1.6556 1.6954 -0.3213,2-1|H -0.3972 -1.9797 -0.2936,3-1|H 0.2762 -1.3917 1.2545,3-1|H 1.3245 -1.9134 -0.0698,3-1|H -2.6564 0.8022 0.0017,4-1|H -2.1058 -0.7705 0.5652,4-1|H -1.8601 -0.2648 -1.1543,4-1',
  'methoxy(dimethyl)phosphine|C3H9OP|11520025|3d|14|13|P -0.4262 -0.0148 0.6182|O 0.7967 -0.581 -0.2842,0-1|C -1.8045 -0.938 -0.169,0-1|C -0.6562 1.6173 -0.193,0-1|C 2.0902 -0.0836 0.0279,1-1|H -1.7392 -2.0012 0.0802,2-1|H -1.7836 -0.8418 -1.2587,2-1|H -2.768 -0.5644 0.1897,2-1|H -1.6011 2.0676 0.1253,3-1|H -0.6716 1.5267 -1.2833,3-1|H 0.1492 2.3041 0.0823,3-1|H 2.8143 -0.6125 -0.5997,4-1|H 2.3516 -0.2751 1.075,4-1|H 2.1737 0.9853 -0.1956,4-1',
  'methoxy(methoxymethoxy)methane|C4H10O3|12362|3d|17|16|O 0.0012 0.0351 -0.9916|O 1.6768 0.2877 0.7001|O -1.6719 -0.3215 0.684|C 0.7565 0.9337 -0.1778,0-1,1-1|C -0.7477 -0.912 -0.2285,0-1,2-1|C 2.6556 -0.4637 -0.0054,1-1|C -2.6705 0.4407 0.0192,2-1|H 1.3028 1.6146 -0.84,3-1|H 0.0816 1.5485 0.4262,3-1|H -1.2897 -1.5589 -0.9275,4-1|H -0.0703 -1.5562 0.3411,4-1|H 3.3445 -0.8972 0.7247,5-1|H 3.2258 0.1857 -0.6766,5-1|H 2.1979 -1.2793 -0.5721,5-1|H -3.3591 0.8327 0.7727,6-1|H -3.2365 -0.1904 -0.6729,6-1|H -2.2305 1.2859 -0.5177,6-1',
  'methoxy(methoxymethoxy)methanol|C4H10O4|18984082|3d|18|17|O -0.1399 -0.0243 0.6558|O 1.6918 0.7626 -0.6229|O -2.2729 -0.2336 -0.4144|O 1.4756 -1.5585 -0.1762|C 0.7864 -0.3273 -0.393,0-1,1-1,3-1|C -1.3635 -0.7526 0.5559,0-1,2-1|C 2.5192 1.0468 0.4976,1-1|C -2.6965 1.0869 -0.1027,2-1|H 0.2284 -0.4227 -1.3323,4-1|H -1.846 -0.736 1.5395,5-1|H -1.1624 -1.8025 0.3153,5-1|H 3.1768 1.8795 0.2331,6-1|H 3.1416 0.1837 0.751,6-1|H 1.9169 1.345 1.3607,6-1|H -3.4192 1.4025 -0.8601,7-1|H -1.8504 1.78 -0.1228,7-1|H -3.1843 1.114 0.8764,7-1|H 1.2188 -2.1672 -0.8895,3-1',
  'methoxy(methyl)amine|C2H7NO|14232|3d|11|10|O 0.5045 -0.5029 0|N -0.5072 0.5448 0,0-1|C -1.7748 -0.1701 0,1-1|C 1.7776 0.1283 0,0-1|H -2.5994 0.5443 0.0818,2-1|H -1.8441 -0.8665 0.8423,2-1|H -1.9055 -0.7269 -0.9332,2-1|H -0.3776 0.9483 0.9286,1-1|H 1.9221 0.7097 0.9165,3-1|H 1.8917 0.7704 -0.8796,3-1|H 2.545 -0.6498 -0.0389,3-1',
  'methoxy(methyl)carbamic acid|C3H7NO3|19753577|3d|14|13|O -1.372 -0.2657 -0.5515|O 0.9699 -1.5344 -0.1954|O 2.0524 0.3797 0.3268|N -0.2011 0.4261 -0.1857,0-1|C -0.409 1.8529 -0.0352,3-1|C 1.0116 -0.1872 0.0084,1-1,2-2,3-1|C -2.0519 -0.6713 0.6326,0-1|H -0.8597 2.2411 -0.9529,4-1|H 0.5366 2.3683 0.1516,4-1|H -1.0844 2.0348 0.8046,4-1|H -2.8911 -1.3079 0.3387,6-1|H -2.4522 0.1952 1.167,6-1|H -1.3958 -1.2513 1.2895,6-1|H 1.8465 -1.9514 -0.0534,1-1',
  'methoxy(methyl)diazene|C2H6N2O|143139|3d|11|10|O 1.1334 0.5073 0|N -1.0546 0.4636 0|N -0.0387 -0.2575 0,0-1,1-2|C 2.2404 -0.3812 0,0-1|C -2.2805 -0.3323 0,1-1|H 2.2258 -1.0077 -0.8973,3-1|H 2.2259 -1.0076 0.8974,3-1|H 3.1597 0.2104 -1.0E-4,3-1|H -3.1458 0.3369 0,4-1|H -2.3394 -0.964 0.8926,4-1|H -2.3394 -0.9639 -0.8927,4-1',
  'methoxy(methyl)phosphine|C2H7OP|16700142|3d|11|10|P 0.5244 0.7432 -0.0028|O -0.5968 -0.4286 -0.0083,0-1|C 2.0224 -0.317 0.0046,0-1|C -1.9499 0.0023 0.0065,1-1|H 2.1354 -0.8307 -0.9544,2-1|H 1.9663 -1.0699 0.7961,2-1|H 2.9153 0.2911 0.1747,2-1|H 0.5047 1.0515 1.3782,0-1|H -2.589 -0.886 1.0E-4,3-1|H -2.1869 0.5955 -0.884,3-1|H -2.1743 0.5733 0.9147,3-1',
  'methoxy(methylene)amine|C2H5NO|12869424|3d|9|8|O -0.4761 0.5035 0|N 0.5326 -0.4696 0,0-1|C -1.731 -0.1605 0,0-1|C 1.6745 0.1266 0,1-2|H -1.8348 -0.7784 0.8973,2-1|H -1.8347 -0.7784 -0.8975,2-1|H -2.5221 0.594 0,2-1|H 2.6025 -0.4656 0,3-1|H 1.7817 1.2247 -1.0E-4,3-1',
  'methoxy(methylene)phosphine|C2H5OP|23402995|3d|9|8|P 0.596 -0.742 0|O -0.5831 0.4335 0,0-1|C -1.9262 -0.0273 0,1-1|C 1.9133 0.3358 0,0-2|H -2.5844 0.8471 -1.0E-4,2-1|H -2.1451 -0.6138 0.8996,2-1|H -2.145 -0.6137 -0.8997,2-1|H 2.9403 -0.0574 1.0E-4,3-1|H 1.7726 1.4271 0,3-1',
  'methoxy(methylperoxy)amine|C2H7NO3|22015713|3d|13|12|O 1.8455 0.2751 0.389|O -0.4959 0.2498 0.4215|O -1.6788 0.2763 -0.4238,1-1|N 0.658 0.7586 -0.2968,0-1,1-1|C 2.2575 -0.9194 -0.2596,0-1|C -2.5864 -0.6404 0.1697,2-1|H 3.1632 -1.2824 0.2342,4-1|H 2.4912 -0.7273 -1.312,4-1|H 1.4864 -1.6923 -0.1773,4-1|H 0.6596 1.7315 0.0060,3-1|H -3.5008 -0.6622 -0.4285,5-1|H -2.834 -0.3195 1.1857,5-1|H -2.1495 -1.6431 0.1874,5-1',
  'methoxy(methylperoxy)methane|C3H8O3|22123472|3d|14|13|O -1.8619 0.3722 -0.2931|O 0.4704 -0.0226 -0.4046|O 1.697 0.4073 0.2556,1-1|C -0.5791 0.688 0.2465,0-1,1-1|C -2.3795 -0.8434 0.2316,0-1|C 2.6531 -0.6015 -0.0359,2-1|H -0.4188 1.7585 0.0808,3-1|H -0.5559 0.4991 1.3267,3-1|H -3.3433 -1.0411 -0.245,4-1|H -2.5358 -0.7578 1.3112,4-1|H -1.7036 -1.6756 0.0129,4-1|H 3.6003 -0.3308 0.4373,5-1|H 2.804 -0.6749 -1.1169,5-1|H 2.3182 -1.563 0.3639,5-1',
  'methoxy(nitrosomethyl)amine|C2H6N2O2|23619353|3d|12|11|O -1.2438 -0.3695 0.3785|O 2.197 -0.819 0.1973|N -0.7063 0.8969 -0.1044,0-1|N 1.5635 -0.036 -0.5195,1-2|C 0.7031 0.887 0.2788,2-1,3-1|C -2.5136 -0.5593 -0.2307,0-1|H 0.8207 0.6642 1.3461,4-1|H 1.119 1.8848 0.104,4-1|H -1.1937 1.5532 0.5066,2-1|H -2.9198 -1.5142 0.1142,5-1|H -2.4166 -0.5973 -1.3206,5-1|H -3.2054 0.2374 0.0617,5-1',
  'methoxy(propargyl)amine|C4H7NO|14678666|3d|13|12|O 1.2629 0.3296 0.389|N 0.6843 -0.7337 -0.4208,0-1|C -0.5698 -1.0608 0.2409,1-1|C 2.5617 0.6003 -0.1202,0-1|C -1.5615 -4.0E-4 0.0374,2-1|C -2.3776 0.8651 -0.1263,4-3|H -0.9533 -1.9945 -0.1853,2-1|H -0.4126 -1.2442 1.3105,2-1|H 1.3357 -1.4992 -0.2419,1-1|H 2.5128 0.8887 -1.1754,3-1|H 3.2172 -0.2674 0.0073,3-1|H 2.9832 1.4355 0.446,3-1|H -3.1011 1.6328 -0.2716,5-1',
  'methoxy(propyl)amine|C4H11NO|11815284|3d|17|16|O 1.3797 -0.4216 0.2949|N 0.7513 0.7696 -0.2575,0-1|C -1.4281 -0.3412 -0.3907|C -0.6025 0.7517 0.2835,1-1,2-1|C -2.8527 -0.3669 0.1415,2-1|C 2.7523 -0.3916 -0.0716,0-1|H -1.4553 -0.1769 -1.4749,2-1|H -0.9776 -1.327 -0.2252,2-1|H -0.5866 0.6148 1.3718,3-1|H -1.0651 1.7263 0.0903,3-1|H -2.8656 -0.5649 1.2181,4-1|H -3.3563 0.5882 -0.0389,4-1|H -3.4289 -1.1536 -0.3556,4-1|H 1.264 1.5094 0.2241,1-1|H 3.2596 0.4605 0.3926,5-1|H 2.863 -0.3536 -1.1604,5-1|H 3.2225 -1.3102 0.2906,5-1',
  'methoxy-(1-methyl-2-nitro-ethyl)amine|C4H10N2O3|19042142|3d|19|18|O 2.0886 0.6515 0.2914|O -2.8099 -0.1917 -0.3762|O -1.884 1.5376 0.6271|N 1.6492 -0.6948 -0.0382,0-1|N -1.8398 0.5375 -0.1091,1-1,2-2|C 0.2232 -0.7019 0.2997,3-1|C -0.5332 0.1791 -0.6909,4-1,5-1|C -0.2661 -2.1511 0.287,5-1|C 3.372 0.8339 -0.2909,0-1|H 0.1026 -0.3238 1.3245,5-1|H -0.7137 -0.3209 -1.649,6-1|H -0.0318 1.1314 -0.8983,6-1|H -0.1852 -2.5941 -0.7121,7-1|H 0.32 -2.7692 0.9769,7-1|H -1.3116 -2.2198 0.6034,7-1|H 2.1496 -1.2379 0.6664,3-1|H 3.7099 1.8488 -0.0636,8-1|H 3.3219 0.7214 -1.379,8-1|H 4.0931 0.1265 0.1317,8-1',
  'methoxy-(methoxymethoxy)-methyl-amine|C4H11NO3|19597722|3d|19|18|O 0.1467 -0.1871 0.4969|O -2.125 0.3964 0.3358|O 2.5005 -0.2256 0.2517|N -1.0541 -0.3496 -0.3124,0-1,1-1|C 1.2485 -0.6937 -0.2532,0-1,2-1|C -1.4256 -1.7499 -0.143,3-1|C -2.0956 1.723 -0.1731,1-1|C 2.8047 1.0866 -0.2027,2-1|H 1.2782 -1.7822 -0.1429,4-1|H 1.165 -0.4543 -1.3219,4-1|H -0.7586 -2.4157 -0.699,5-1|H -2.4286 -1.9219 -0.5507,5-1|H -1.4342 -2.0542 0.91,5-1|H -2.9173 2.2824 0.2825,6-1|H -2.2371 1.7236 -1.2589,6-1|H -1.1548 2.2188 0.0871,6-1|H 3.7532 1.3945 0.2451,7-1|H 2.0264 1.7909 0.1064,7-1|H 2.9133 1.0985 -1.2915,7-1',
  'methoxy-[(E)-2-nitrosoprop-1-enyl]amine|C4H8N2O2|21188208|3d|16|15|O 2.4674 -0.6393 -0.176|O -3.0008 -0.5603 -0.4775|N 1.348 0.1737 -0.0931,0-1|N -2.1715 -0.5787 0.4335,1-2|C -1.089 0.1617 0.181,3-1|C 0.1343 -0.3941 0.1429,2-1,4-2|C -1.2808 1.6345 -0.0585,4-1|C 3.5923 0.2025 0.0477,0-1|H 0.2377 -1.4613 0.3307,5-1|H -1.7479 1.8084 -1.0344,6-1|H -1.9299 2.0673 0.7122,6-1|H -0.3479 2.2049 -0.0321,6-1|H 1.4186 1.1305 -0.4175,2-1|H 4.491 -0.4208 0.039,7-1|H 3.5236 0.6942 1.0241,7-1|H 3.6831 0.9475 -0.7498,7-1',
  'methoxy-[(E)-2-nitrosovinyl]amine|C3H6N2O2|23424476|3d|13|12|O 2.3361 -0.5116 -0.1012|O -3.3653 0.2918 -0.0052|N 1.1923 0.2763 -0.1399,0-1|N -2.3481 -0.397 0.1174,1-2|C -0.0189 -0.3045 0.0267,2-1|C 3.4231 0.3654 0.1695,0-1|C -1.2192 0.2797 -0.0671,3-1,4-2|H 1.2637 1.2314 -0.4718,2-1|H 0.0614 -1.3617 0.2674,4-1|H 4.3329 -0.2357 0.2535,5-1|H 3.2705 0.8942 1.1164,5-1|H 3.5571 1.0796 -0.6498,5-1|H -1.2709 1.3403 -0.305,6-1',
  'methoxy-dimethyl-methylene-phosphorane|C4H11OP|18719778|3d|17|16|P 0.373 1.0E-4 0|O -1.0377 -0.0011 -0.7538,0-1|C 0.5866 1.4729 0.9202,0-1|C 0.5886 -1.4707 0.9225,0-1|C 1.7279 -6.0E-4 -1.0848,0-2|C -2.2385 -7.0E-4 -0.0042,1-1|H -0.167 1.5602 1.7081,2-1|H 1.5671 1.5012 1.4054,2-1|H 0.5037 2.3572 0.2814,2-1|H -0.1648 -1.5576 1.7107,3-1|H 0.5067 -2.3562 0.2854,3-1|H 1.5691 -1.4969 1.4077,3-1|H 1.5835 -0.0042 -2.1752,4-1|H 2.7633 0.0020 -0.7122,4-1|H -3.0834 -0.0026 -0.6972,5-1|H -2.2938 0.8955 0.6185,5-1|H -2.2924 -0.8946 0.6218,5-1',
  'methoxy-methyl-vinyl-amine|C4H9NO|294142|3d|15|14|O -1.3806 0.0194 -0.4944|N -0.044 0.3649 -0.2823,0-1|C 0.1269 1.6717 0.3191,1-1|C 0.9084 -0.606 -0.2959,1-1|C -1.7504 -0.8956 0.5345,0-1|C 2.1396 -0.5545 0.2191,3-2|H 0.1588 1.5953 1.411,2-1|H -0.703 2.3342 0.0493,2-1|H 1.0482 2.1503 -0.0299,2-1|H 0.5921 -1.5145 -0.7993,3-1|H -2.8436 -0.9408 0.5566,4-1|H -1.4135 -0.564 1.5232,4-1|H -1.3863 -1.9044 0.3171,4-1|H 2.8018 -1.4096 0.1332,5-1|H 2.5174 0.3212 0.7342,5-1',
  'methoxy-methylimino-oxido-ammonium|C2H6N2O2|23262764|3d|12|11|O -1.2538 -0.4575 -0.4848|O 0.153 1.3666 -0.0978|N 0.0382 0.0948 -0.1707,0-1,1-1|N 0.982 -0.7504 -0.034,2-2|C -2.198 -0.118 0.5242,0-1|C 2.2785 -0.1355 0.263,3-1|H -3.1257 -0.6601 0.3228,4-1|H -2.4094 0.955 0.503,4-1|H -1.8271 -0.4122 1.5109,4-1|H 2.2491 0.427 1.2023,5-1|H 2.607 0.5188 -0.5515,5-1|H 3.0269 -0.9262 0.3743,5-1',
  'methoxyacetylene|C3H4O|138749|3d|8|7|O -0.6787 -0.6014 1.0E-4|C -1.5947 0.4842 0,0-1|C 0.5726 -0.146 -1.0E-4,0-1|C 1.7008 0.2632 1.0E-4,2-3|H -1.4744 1.0992 -0.8991,1-1|H -1.4744 1.0993 0.899,1-1|H -2.6092 0.0747 1.0E-4,1-1|H 2.7018 0.6265 2.0E-4,3-1',
  'methoxycarbamic acid|C2H5NO3|15739365|3d|11|10|O -1.3308 0.4453 4.0E-4|O 1.9134 -0.9522 7.0E-4|O 1.2795 1.2241 2.0E-4|N -0.2801 -0.4894 -8.0E-4,0-1|C -2.5623 -0.2638 2.0E-4,0-1|C 0.9804 0.0361 -8.0E-4,1-1,2-2,3-1|H -0.5031 -1.4785 -3.0E-4,3-1|H -2.6492 -0.8837 0.8984,4-1|H -2.6497 -0.8825 -0.8988,4-1|H -3.378 0.4645 8.0E-4,4-1|H 2.8262 -0.5929 0.0017,1-1',
  'methoxyethane|C3H8O|10903|3d|12|11|O -0.5233 0.4709 0|C 0.4954 -0.5201 0,0-1|C 1.8469 0.1619 0,1-1|C -1.8191 -0.1127 0,0-1|H 0.3995 -1.1496 0.8917,1-1|H 0.3994 -1.1496 -0.8917,1-1|H 2.6561 -0.5738 0,2-1|H 1.9543 0.8051 -0.8796,2-1|H 1.9544 0.8052 0.8796,2-1|H -1.9655 -0.7217 -0.8974,3-1|H -2.5592 0.692 0,3-1|H -1.9655 -0.7217 0.8972,3-1',
  'methoxyethylene|C3H6O|7861|3d|10|9|O 0.5506 0.5121 0.0712|C 1.7483 -0.2328 -0.1202,0-1|C -0.5272 -0.2973 0.2071,0-1|C -1.7717 0.0179 -0.1581,2-2|H 2.5641 0.4751 -0.2937,1-1|H 1.6695 -0.8861 -0.9963,1-1|H 1.9902 -0.8192 0.773,1-1|H -0.3097 -1.2536 0.6649,2-1|H -2.5852 -0.6832 -0.0090,3-1|H -1.9956 0.9778 -0.6101,3-1',
  'methoxyhydrazine|CH6N2O|19367900|3d|10|9|O -0.5375 -0.5164 -0.0841|N 0.5207 0.4823 -0.0958,0-1|N 1.7889 -0.1315 0.0908,1-1|C -1.7721 0.1656 0.089,0-1|H 0.4685 0.7987 -1.0642,1-1|H -2.5738 -0.5778 0.113,3-1|H -1.9575 0.8479 -0.747,3-1|H -1.7804 0.7147 1.0363,3-1|H 2.5137 0.583 0.0405,2-1|H 1.8346 -0.514 1.0342,2-1',
  'methoxymethanediol|C2H6O3|5231663|3d|11|10|O 0.8708 -0.0177 -0.6527|O -1.0144 -1.1701 0.265|O -0.9845 1.1889 0.2513|C -0.5348 -4.0E-4 -0.3903,0-1,1-1,2-1|C 1.6628 -8.0E-4 0.5267,0-1|H -1.0039 -0.0161 -1.3795,3-1|H 2.7147 0.0366 0.2303,4-1|H 1.5047 -0.9106 1.1126,4-1|H 1.4436 0.8832 1.1325,4-1|H -0.7327 -1.1096 1.1928,1-1|H -1.5711 1.6552 -0.368,2-1',
  'methoxymethanetriol|C2H6O4|19872205|3d|12|11|O -0.8309 0.6789 0.3428|O 1.4776 0.8094 0.4334|O 0.4612 -1.2705 0.6645|O 0.5168 -0.1845 -1.4091|C 0.3824 -0.0072 0.0011,0-1,1-1,2-1,3-1|C -2.007 -0.026 -0.0327,0-1|H -2.8721 0.5778 0.2552,5-1|H -2.0696 -0.9856 0.4885,5-1|H -2.0401 -0.1803 -1.1151,5-1|H 2.1743 0.2149 0.7569,1-1|H 1.0305 -1.1575 1.4433,2-1|H 1.3185 0.2982 -1.6717,3-1',
  'methoxymethane|C2H6O|8254|3d|9|8|O 0 0.533 0|C 1.175 -0.2665 0,0-1|C -1.175 -0.2665 0,0-1|H 1.2129 -0.8918 0.8972,1-1|H 2.0436 0.3974 0,1-1|H 1.2129 -0.8918 -0.8972,1-1|H -1.2129 -0.8918 0.8973,2-1|H -1.2128 -0.8919 -0.8973,2-1|H -2.0436 0.3974 -1.0E-4,2-1',
  'methoxymethanol|C2H6O2|62540|3d|10|9|O 0.6542 -0.5563 -0.2874|O -1.4381 0.5507 -0.1318|C -0.648 -0.5519 0.2893,0-1,1-1|C 1.4319 0.5575 0.1299,0-1|H -0.5885 -0.5756 1.3834,2-1|H -1.1538 -1.4647 -0.038,2-1|H 1.5139 0.5841 1.2208,3-1|H 1.0 1.492 -0.2401,3-1|H 2.4351 0.4518 -0.2919,3-1|H -1.2861 1.2732 0.5007,1-1',
  'methoxymethoxy(dimethyl)amine|C4H11NO2|22979582|3d|18|17|O -0.1516 -0.0664 -0.4885|O 2.1528 0.4301 -0.2693|N -1.3374 -0.1213 0.3592,0-1|C 0.8292 0.7252 0.1804,0-1,1-1|C -2.0749 -1.2889 -0.1136,2-1|C -2.0616 1.1101 0.0587,2-1|C 2.6435 -0.7888 0.2731,1-1|H 0.6522 1.7768 -0.0668,3-1|H 0.7802 0.6134 1.2719,3-1|H -1.4955 -2.1994 0.0745,4-1|H -2.295 -1.2387 -1.1862,4-1|H -3.0199 -1.3922 0.4305,4-1|H -1.5501 1.9839 0.4747,5-1|H -3.0532 1.0899 0.5252,5-1|H -2.1961 1.2654 -1.0183,5-1|H 3.6481 -0.9612 -0.1225,6-1|H 2.0043 -1.6268 -0.0205,6-1|H 2.7049 -0.7253 1.3637,6-1',
  'methoxymethoxycyanamide|C3H6N2O2|18709990|3d|13|12|O 2.3497 -0.1644 0.5698|O 0.0701 0.2068 0.0491|N -1.0644 -0.4294 -0.5558,1-1|N -3.2524 0.3999 0.3321|C 1.1466 -0.7283 0.0459,0-1,1-1|C 2.9879 0.6988 -0.3623,0-1|C -2.2375 0.0166 -0.0788,2-1,3-3|H 0.8793 -1.5668 0.6985,4-1|H 1.3244 -1.1187 -0.9643,4-1|H 3.8873 1.1066 0.1069,5-1|H 2.3286 1.5288 -0.6335,5-1|H 3.2834 0.1437 -1.2578,5-1|H -0.9073 -0.546 -1.5659,2-1',
  'methoxymethoxyethane|C4H10O2|524894|3d|16|15|O 0.479 0.5255 -0.5537|O -1.5894 0.0353 0.5506|C 1.2609 -0.0287 0.4961,0-1|C -0.777 1.0194 -0.0888,0-1,1-1|C 2.5708 -0.528 -0.0753,2-1|C -1.9444 -1.0234 -0.3289,1-1|H 1.4574 0.7392 1.2525,2-1|H 0.7345 -0.8641 0.9694,2-1|H -1.3179 1.443 -0.9421,3-1|H -0.6022 1.8331 0.6235,3-1|H 3.2012 -0.9574 0.7084,4-1|H 2.3916 -1.2896 -0.8415,4-1|H 3.1165 0.2885 -0.5598,4-1|H -2.4949 -0.6362 -1.1916,5-1|H -2.5933 -1.7159 0.2143,5-1|H -1.0594 -1.572 -0.6636,5-1',
  'methoxymethoxyethylene|C4H8O2|13511345|3d|14|13|O -1.864 -0.4351 -0.3389|O 0.3989 0.2322 -0.1288|C -0.5793 -0.7547 0.202,0-1,1-1|C -2.3636 0.7998 0.1575,0-1|C 1.6266 -0.0957 0.3395,1-1|C 2.7814 0.2535 -0.2313,4-2|H -0.2869 -1.7217 -0.2238,2-1|H -0.6736 -0.8616 1.2905,2-1|H -2.4169 0.7833 1.2504,3-1|H -3.3729 0.9437 -0.2376,3-1|H -1.7409 1.6341 -0.1785,3-1|H 1.6145 -0.6721 1.2553,4-1|H 3.7269 -0.0419 0.2096,5-1|H 2.7995 0.8374 -1.1447,5-1',
  'methoxymethoxymethanol|C3H8O3|13627694|3d|14|13|O 0.4244 0.5084 -0.8122|O -1.3194 -0.6079 0.3963|O 2.1966 -0.4432 0.4488|C -0.4277 -0.6331 -0.7176,0-1,1-1|C 1.2962 0.6452 0.3061,0-1,2-1|C -2.1701 0.5306 0.3787,1-1|H 0.1723 -1.5476 -0.6622,3-1|H -1.0138 -0.6926 -1.6415,3-1|H 1.8934 1.5468 0.1429,4-1|H 0.732 0.7871 1.2343,4-1|H -2.753 0.5605 -0.547,5-1|H -1.5956 1.4543 0.4916,5-1|H -2.8622 0.4524 1.2216,5-1|H 1.7697 -1.0976 1.0273,2-1',
  'methoxymethoxymethoxymethanol|C4H10O4|23560448|3d|18|17|O -0.5971 1.125 -0.6999|O 1.0329 0.146 0.7557|O -1.7449 -0.5547 0.5636|O 3.0369 -0.5745 -0.2828|C 0.6116 1.3054 0.0395,0-1,1-1|C -1.7151 0.8038 0.1288,0-1,2-1|C 1.6538 -0.8266 -0.0788,1-1,3-1|C -2.2781 -1.4244 -0.4261,2-1|H 0.4693 2.1168 0.762,4-1|H 1.3964 1.6283 -0.6539,4-1|H -2.6293 1.041 -0.4275,5-1|H -1.7131 1.4447 1.0179,5-1|H 1.1546 -0.8882 -1.0519,6-1|H 1.552 -1.8028 0.4062,6-1|H -2.2325 -2.448 -0.0449,7-1|H -1.6884 -1.3671 -1.346,7-1|H -3.3236 -1.1751 -0.6312,7-1|H 3.5138 -0.964 0.4695,3-1',
  'methoxymethoxymethylamine|C3H9NO2|21351004|3d|15|14|O -0.4587 -0.2742 -0.6047|O 1.6325 -0.1384 0.5566|N -2.6091 0.5509 -0.0078|C 0.7255 -0.9528 -0.1856,0-1,1-1|C -1.4116 -0.1418 0.4483,0-1,2-1|C 2.1214 0.9563 -0.2069,1-1|H 1.2347 -1.3234 -1.0824,3-1|H 0.4694 -1.8288 0.421,3-1|H -0.9636 0.4167 1.2775,4-1|H -1.6966 -1.137 0.8056,4-1|H 2.84 1.5073 0.4058,5-1|H 1.3068 1.6346 -0.4772,5-1|H 2.6319 0.6008 -1.107,5-1|H -2.3562 1.4888 -0.3157,2-1|H -3.2495 0.671 0.7758,2-1',
  'methoxymethoxyurea|C3H8N2O3|19096670|3d|16|15|O 0.4139 0.0676 -0.1802|O 2.7519 -0.2443 -0.3821|O -1.969 1.3341 -0.2592|N -0.7843 -0.6224 0.0781,0-1|N -3.0655 -0.6099 0.2737|C 1.4976 -0.8524 -0.0688,0-1,1-1|C 3.0869 0.7933 0.5299,1-1|C -1.9314 0.1341 0.0088,2-2,3-1,4-1|H 1.54 -1.273 0.9437,5-1|H 1.3542 -1.6703 -0.7839,5-1|H -0.744 -1.6109 0.2997,3-1|H 4.0769 1.1749 0.2655,6-1|H 3.1243 0.409 1.5539,6-1|H 2.3704 1.617 0.4612,6-1|H -3.0118 -1.5991 0.4922,4-1|H -3.9877 -0.1876 0.2584,4-1',
  'methoxymethyl(dimethyl)amine|C4H11NO|15579929|3d|17|16|O -1.3871 -0.3241 0.2558|N 0.9969 0.0124 0.3208|C -0.3006 0.5129 -0.1567,0-1,1-1|C 2.07 0.9255 -0.0761,1-1|C 1.264 -1.3313 -0.1954,1-1|C -2.6432 0.2046 -0.1485,0-1|H -0.3088 0.59 -1.252,2-1|H -0.4701 1.5131 0.2609,2-1|H 1.9005 1.9237 0.3428,3-1|H 2.1545 1.018 -1.165,3-1|H 3.0332 0.5812 0.3167,3-1|H 2.2293 -1.6984 0.1716,4-1|H 1.2807 -1.3577 -1.2911,4-1|H 0.5104 -2.0441 0.1565,4-1|H -2.8134 1.1828 0.3114,5-1|H -3.428 -0.4793 0.1856,5-1|H -2.6914 0.2863 -1.2385,5-1',
  'methoxymethyl(methyl)amine|C3H9NO|20979435|3d|14|13|O 1.1914 -0.475 -0.0035|N -1.1876 -0.4964 0.0033|C 0.014 0.3351 -0.0018,0-1,1-1|C -2.392 0.3229 -7.0E-4,1-1|C 2.3743 0.3134 0.0027,0-1|H 0.0251 0.9645 -0.8996,2-1|H 0.0296 0.9778 0.8867,2-1|H -1.1814 -1.0833 0.8369,1-1|H -2.4428 0.9479 -0.8981,3-1|H -2.4452 0.9634 0.8857,3-1|H -3.2737 -0.3254 -0.0010,3-1|H 3.2362 -0.3591 -7.0E-4,4-1|H 2.4175 0.9323 0.904,4-1|H 2.4192 0.9439 -0.8905,4-1',
  'methoxymethyl(methyl)phosphinous acid|C3H9O2P|22950822|3d|15|14|P 1.2124 -0.084 -0.6206|O -1.5322 0.3238 -0.2662|O 2.1277 -1.029 0.3216,0-1|C -0.4605 -0.5778 0.0279,0-1,1-1|C 1.4218 1.5049 0.2771,0-1|C -2.7693 -0.1378 0.2603,1-1|H -0.3881 -0.684 1.1169,3-1|H -0.6976 -1.5612 -0.3941,3-1|H 2.4427 1.8779 0.1531,4-1|H 1.2286 1.3904 1.3479,4-1|H 0.7357 2.2603 -0.1168,4-1|H -3.545 0.5883 0.0032,5-1|H -2.715 -0.2202 1.35,5-1|H -3.0357 -1.1042 -0.1784,5-1|H 3.0792 -0.8343 0.1829,2-1',
  'methoxymethyl(methyliminomethylene)amine|C4H8N2O|20355185|3d|15|14|O -1.5321 0.6602 0.44|N -0.04 -1.2666 -0.1176|N 1.9346 -0.0237 -0.3901|C -1.0464 -0.6496 0.7679,0-1,1-1|C -2.2305 0.6784 -0.7977,0-1|C 1.9695 1.2416 0.3474,2-1|C 0.945 -0.6404 -0.2498,1-2,2-2|H -1.9067 -1.3275 0.8322,3-1|H -0.6415 -0.5887 1.7866,3-1|H -2.6098 1.6908 -0.9614,4-1|H -3.08 -0.0107 -0.7703,4-1|H -1.5637 0.4226 -1.626,4-1|H 1.8434 1.0856 1.4254,5-1|H 1.1989 1.9345 -0.0102,5-1|H 2.9429 1.718 0.192,5-1',
  'methoxymethyl(phosphino)phosphine|C2H8OP2|21032968|3d|13|12|P -1.4776 1.0232 -0.1856|P -2.1609 -1.1347 0.1065,0-1|O 1.023 -0.2287 -0.3949|C 0.2736 0.7266 0.3627,0-1,2-1|C 2.3418 -0.3864 0.1113,2-1|H 0.2643 0.4297 1.4183,3-1|H 0.7875 1.6925 0.2936,3-1|H -1.2404 1.0046 -1.5804,0-1|H 2.863 -1.1207 -0.5087,4-1|H 2.315 -0.755 1.1413,4-1|H 2.8867 0.5613 0.0636,4-1|H -1.2734 -1.7507 -0.8073,1-1|H -3.265 -1.1163 -0.7782,1-1',
  'methoxymethyl(vinylidene)amine|C4H7NO|21304158|3d|13|12|O -1.3956 0.3767 -0.5684|N 0.5433 -0.8307 0.4441|C -0.6184 -0.825 -0.4657,0-1,1-1|C -2.2461 0.5621 0.5553,0-1|C 1.3882 -0.0637 0.1663,1-2|C 2.3286 0.7806 -0.1315,4-2|H -0.2764 -1.0589 -1.4831,2-1|H -1.2801 -1.6543 -0.1852,2-1|H -2.7908 1.5006 0.4228,3-1|H -1.6595 0.6261 1.4765,3-1|H -2.9712 -0.2543 0.6254,3-1|H 2.1003 1.6908 -0.6733,5-1|H 3.3552 0.5871 0.1562,5-1',
  'methoxymethylamine|C2H7NO|17778177|3d|11|10|O -0.5299 0.4783 0.0014|N 1.8267 0.1455 -0.0013|C 0.5165 -0.4907 0.0013,0-1,1-1|C -1.8133 -0.133 -0.0014,0-1|H 0.4297 -1.1231 0.8915,2-1|H 0.4278 -1.1256 -0.8869,2-1|H -2.5704 0.6556 -4.0E-4,3-1|H -1.9469 -0.7472 0.8943,3-1|H -1.945 -0.743 -0.9002,3-1|H 1.9002 0.753 -0.8163,1-1|H 1.9024 0.7554 0.8117,1-1',
  'methoxymethylcarbamic acid|C3H7NO3|22132229|3d|14|13|O -1.7262 0.1018 -0.4982|O 2.5395 0.5223 -0.3881|O 1.3643 -1.3411 0.1475|N 0.3874 0.7699 0.2205|C -0.9337 0.368 0.6527,0-1,3-1|C -3.0436 -0.2959 -0.1432,0-1|C 1.4122 -0.125 0.0089,1-1,2-2,3-1|H -1.3621 1.1961 1.2262,4-1|H -0.858 -0.5283 1.2774,4-1|H 0.5617 1.7553 0.049,3-1|H -3.6062 -0.4835 -1.0617,5-1|H -3.5452 0.4981 0.4183,5-1|H -3.0196 -1.2175 0.4464,5-1|H 3.2822 -0.0995 -0.5432,1-1',
  'methoxymethylene(phosphino)phosphine|C2H6OP2|20810941|3d|11|10|P 1.2199 -0.8864 1.0E-4|P 2.7494 0.6567 -1.0E-4,0-1|O -1.3745 -0.4184 -2.0E-4|C -2.4527 0.5224 0,2-1|C -0.1422 0.1257 2.0E-4,0-2,2-1|H -3.3925 -0.0362 -1.0E-4,3-1|H -2.4125 1.1441 -0.8996,3-1|H -2.4125 1.1439 0.8999,3-1|H -0.1285 1.2247 3.0E-4,4-1|H 3.7687 -0.07 -0.6597,1-1|H 2.3283 1.364 -1.1511,1-1',
  'methoxymethylenephosphine|C2H5OP|19774073|3d|9|8|P -2.0402 -0.1029 0|O 0.5815 -0.4536 0|C 1.8893 0.1265 0,1-1|C -0.4307 0.4299 0,0-2,1-1|H 2.6222 -0.6848 -7.0E-4,2-1|H 2.0351 0.7317 0.9001,2-1|H 2.0346 0.7329 -0.8992,2-1|H -0.1389 1.4883 0,3-1|H -2.6303 1.1921 0,0-1',
  'methoxymethylperoxyethane|C4H10O3|22954421|3d|17|16|O 1.1033 -0.2333 0.3507|O -0.132 0.2568 -0.2484,0-1|O -2.4164 -0.3486 -0.4026|C 2.148 0.4033 -0.3703,0-1|C 3.48 -0.0502 0.188,3-1|C -1.1315 -0.6916 0.1153,1-1,2-1|C -3.0515 0.6636 0.3673,2-1|H 2.0744 0.1349 -1.4297,3-1|H 2.0493 1.4895 -0.2699,3-1|H 3.5573 0.1985 1.2516,4-1|H 3.5818 -1.1376 0.1076,4-1|H 4.3091 0.4224 -0.3461,4-1|H -1.1727 -0.8039 1.2055,5-1|H -0.8593 -1.6584 -0.3209,5-1|H -4.0144 0.8948 -0.096,6-1|H -2.4441 1.5735 0.3837,6-1|H -3.2316 0.3117 1.3877,6-1',
  'methoxymethylphosphine|C2H7OP|18713396|3d|11|10|P -2.1455 0.1386 0.0066|O 0.6282 0.4798 -0.0077|C -0.4045 -0.5091 -0.0073,0-1,1-1|C 1.9218 -0.1093 0.0084,1-1|H -0.2926 -1.137 -0.8985,2-1|H -0.2866 -1.1448 0.8775,2-1|H 2.6652 0.6923 0.0035,3-1|H 2.0713 -0.7301 -0.8802,3-1|H 2.0592 -0.7076 0.9142,3-1|H -2.7921 -1.0866 -0.2822,0-1|H -2.1643 0.6201 -1.3238,0-1',
  'methoxymethylurea|C3H8N2O2|14596259|3d|15|14|O 1.7286 0.1077 0.5003|O -1.3328 -1.3431 -0.1541|N -0.3831 0.777 -0.225|N -2.5798 0.5066 0.3923|C 0.9384 0.3706 -0.6531,0-1,2-1|C -1.4169 -0.1246 -0.0097,1-2,2-1,3-1|C 3.0456 -0.2942 0.1493,0-1|H 1.3692 1.1961 -1.2285,4-1|H 0.863 -0.5274 -1.2752,4-1|H -0.5503 1.7623 -0.0465,2-1|H 3.5498 0.4962 -0.4149,6-1|H 3.0207 -1.2183 -0.4363,6-1|H 3.6064 -0.4788 1.0695,6-1|H -2.6281 1.5135 0.5047,3-1|H -3.4236 -0.0217 0.5878,3-1',
  'methoxyperoxymethane|C2H6O3|17819761|3d|11|10|O -0.9924 0.6696 -0.0028|O 0.9924 -0.6696 -0.0018|O -1.0E-4 6.0E-4 0.8252,0-1,1-1|C -1.8892 -0.3521 -0.41,0-1|C 1.8893 0.3514 -0.4105,1-1|H -2.7176 0.1114 -0.9522,3-1|H -2.2905 -0.8766 0.4623,3-1|H -1.3873 -1.0584 -1.0773,3-1|H 2.7178 -0.1128 -0.9518,4-1|H 2.2906 0.8771 0.4611,4-1|H 1.3875 1.0568 -1.0788,4-1',
  'methoxyphosphine|CH5OP|12056233|3d|8|7|P -1.3366 0.2381 0|O 0.0907 -0.5322 0,0-1|C 1.2459 0.2941 0,1-1|H 1.2853 0.9206 0.8984,2-1|H 1.2875 0.9175 -0.9005,2-1|H 2.1271 -0.3548 0.0022,2-1|H -1.3435 0.6501 -1.3539,0-1|H -2.1685 -0.8856 -0.2172,0-1',
  'methoxyphosphinomethanol|C2H7O2P|22892212|3d|12|11|P -0.155 0.9707 0.2644|O -1.0001 -0.3221 -0.2306,0-1|O 2.0287 -0.7764 0.2207|C 1.5156 0.4377 -0.319,0-1,2-1|C -2.3892 -0.3098 0.0644,1-1|H 2.2263 1.2308 -0.065,3-1|H 1.4976 0.3432 -1.4096,3-1|H 0.0051 0.6212 1.6263,0-1|H -2.8269 -1.234 -0.325,4-1|H -2.8907 0.5336 -0.4237,4-1|H -2.5645 -0.2824 1.146,4-1|H 2.9082 -0.9135 -0.1709,2-1',
  'methoxyurea|C2H6N2O2|95866|3d|12|11|O 1.3461 0.3874 0.2485|O -1.1891 1.2501 -0.102|N 0.2729 -0.5195 0.1772,0-1|N -1.9705 -0.9071 -0.065|C -0.9694 0.0435 -0.0049,1-2,2-1,3-1|C 2.5101 -0.2544 -0.2538,0-1|H 0.4747 -1.5129 0.1839,2-1|H 3.3342 0.4639 -0.2336,5-1|H 2.3555 -0.5779 -1.2883,5-1|H 2.7784 -1.1091 0.3753,5-1|H -2.941 -0.6422 -0.1952,3-1|H -1.7672 -1.8975 0.0183,3-1',
  'methyl(1-methylazoethyl)diazene|C4H10N4|20450541|3d|18|17|N -1.2108 0.287 -0.2941|N 1.2105 0.2863 -0.2941|N -1.6495 -0.6636 0.385,0-2|N 1.6492 -0.6641 0.3852,1-2|C 1.0E-4 0.8799 0.294,0-1,1-1|C 7.0E-4 2.3656 -0.0475,4-1|C -2.8488 -1.2455 -0.2141,2-1|C 2.8486 -1.2456 -0.2143,3-1|H 0 0.7828 1.3896,4-1|H 9.0E-4 2.5242 -1.1321,5-1|H -0.887 2.8596 0.3615,5-1|H 0.8888 2.8588 0.3616,5-1|H -2.6368 -1.6408 -1.2132,6-1|H -3.6529 -0.5053 -0.2826,6-1|H -3.2001 -2.0719 0.4105,6-1|H 3.6525 -0.5051 -0.283,7-1|H 2.6365 -1.6409 -1.2133,7-1|H 3.2005 -2.0719 0.4102,7-1',
  'methyl(1-nitrosoethyl)carbamic acid|C4H8N2O3|23617150|3d|17|16|O 1.3217 -1.5103 -0.7242|O 2.6986 -0.0715 0.3285|O -2.3311 -1.2992 0.6635|N 0.4243 0.4436 0.1315|N -1.8911 -0.1437 0.6636,2-2|C -0.8933 0.0858 -0.4374,3-1,4-1|C -1.4522 1.1265 -1.4066,5-1|C 0.5583 1.7178 0.8338,3-1|C 1.5647 -0.349 -0.0526,0-1,1-2,3-1|H -0.8113 -0.8553 -0.991,5-1|H -1.6693 2.0775 -0.9073,6-1|H -0.7362 1.3267 -2.2109,6-1|H -2.3857 0.7767 -1.8619,6-1|H 0.4625 2.5323 0.1108,7-1|H 1.5337 1.8019 1.3207,7-1|H -0.2199 1.8048 1.5963,7-1|H 2.1381 -2.0418 -0.8394,0-1',
  'methyl(2-methyliminoethylidene)amine|C4H8N2|419476|3d|14|13|N 1.6898 -0.4927 -0.0021|N -1.6904 0.4937 -0.0020|C 0.6808 0.2988 -9.0E-4,0-2|C -0.6811 -0.2977 -6.0E-4,1-2,2-1|C 2.9688 0.2113 0.0029,0-1|C -2.9678 -0.2134 0.0027,1-1|H 0.729 1.401 0.0056,2-1|H -0.7296 -1.3999 0.0061,3-1|H 3.7235 -0.4163 -0.4812,4-1|H 3.294 0.3984 1.031,4-1|H 2.9374 1.1614 -0.5427,4-1|H -3.733 0.4293 -0.4437,5-1|H -3.2734 -0.4392 1.0292,5-1|H -2.9432 -1.1421 -0.5789,5-1',
  'methyl(2-methylperoxyethyl)amine|C4H11NO2|20645920|3d|18|17|O 1.2074 0.3794 0.1798|O 2.3709 -0.4939 0.0879,0-1|N -2.362 -0.4697 -0.0946|C -1.1829 0.3626 0.0921,2-1|C 0.0836 -0.4744 0.0095,0-1,3-1|C -3.5781 0.332 -0.0582,2-1|C 3.4611 0.364 -0.2165,1-1|H -1.215 0.8751 1.0619,3-1|H -1.138 1.147 -0.674,3-1|H 0.156 -0.9692 -0.9664,4-1|H 0.0936 -1.2391 0.7951,4-1|H -2.4012 -1.1788 0.637,2-1|H -3.5847 1.0791 -0.8585,5-1|H -3.6971 0.8375 0.9057,5-1|H -4.4465 -0.317 -0.2075,5-1|H 4.3679 -0.2404 -0.2978,6-1|H 3.5945 1.0994 0.5821,6-1|H 3.2851 0.8708 -1.1698,6-1',
  'methyl(2-methylphosphinoethyl)phosphine|C4H12P2|16705511|3d|18|17|P 2.098 0.8022 -0.0089|P -2.0982 -0.8022 0.0016|C 0.6657 -0.3712 -0.0125,0-1|C -0.6657 0.3707 0.0256,1-1,2-1|C 3.4678 -0.4139 0.0039,0-1|C -3.4676 0.4144 -0.0098,1-1|H 0.729 -0.9869 -0.9179,2-1|H 0.7562 -1.046 0.847,2-1|H -0.7356 1.0003 0.9205,3-1|H -0.7501 1.0322 -0.8452,3-1|H 2.0888 1.1225 1.3694,0-1|H -2.1127 -1.1267 1.3789,1-1|H 3.5226 -0.9456 -0.9504,4-1|H 3.3382 -1.1501 0.8025,4-1|H 4.4226 0.0948 0.1649,4-1|H -3.5067 0.9448 -0.9656,5-1|H -3.3502 1.1516 0.7897,5-1|H -4.4252 -0.0935 0.1365,5-1',
  'methyl(2-nitroethyl)amine|C3H8N2O2|22898434|3d|15|14|O -2.0867 -1.1136 -0.258|O -2.1081 1.0896 -0.2666|N 2.0878 -0.0081 0.4556|N -1.5964 -0.0060 0.0226,0-1,1-2|C 0.8058 0.041 -0.2369,2-1|C -0.3276 0.0121 0.7707,3-1,4-1|C 3.2252 -0.015 -0.4875,2-1|H 0.7444 0.9548 -0.8413,4-1|H 0.7207 -0.8109 -0.9237,4-1|H -0.3046 -0.8848 1.3996,5-1|H -0.3328 0.8959 1.4176,5-1|H 2.1343 -0.8485 1.0317,2-1|H 3.2254 0.8911 -1.1012,6-1|H 3.192 -0.8954 -1.1368,6-1|H 4.161 -0.0391 0.0786,6-1',
  'methyl(2-nitrosoethyl)amine|C3H8N2O|44204338|3d|14|13|O -2.7263 0.089 -0.4896|N 1.7602 -0.4812 -0.0879|N -1.8954 0.2585 0.4061,0-2|C 0.5691 0.3365 0.1094,1-1|C -0.666 -0.5485 0.1811,2-1,3-1|C 2.9583 0.3457 -0.1191,1-1|H 0.4619 1.0564 -0.7122,3-1|H 0.6581 0.9126 1.0394,3-1|H -0.7851 -1.136 -0.737,4-1|H -0.6019 -1.2434 1.0257,4-1|H 1.6808 -0.9967 -0.9641,1-1|H 3.0938 0.8844 0.8244,5-1|H 2.9281 1.0666 -0.9426,5-1|H 3.8366 -0.2913 -0.2621,5-1',
  'methyl(3-phosphinooxypropoxy)phosphine|C4H12O2P2|21130911|3d|20|19|P -3.1802 -0.7005 0.0074|P 4.4765 -0.0739 0.016|O -1.8075 0.1621 -0.0035,0-1|O 2.978 0.5455 6.0E-4,1-1|C 0.5929 0.356 -0.0184|C -0.5998 -0.5873 -0.0082,2-1,4-1|C 1.9136 -0.3957 -0.0038,3-1,4-1|C -4.3735 0.6938 0.0099,0-1|H 0.5434 1.0138 -0.8956,4-1|H 0.5386 1.0367 0.841,4-1|H -0.5611 -1.2299 -0.898,5-1|H -0.5515 -1.223 0.886,5-1|H 1.9659 -1.0272 0.893,6-1|H 1.9796 -1.0367 -0.8929,6-1|H -3.2346 -0.998 1.3899,0-1|H -4.3585 1.2151 -0.9515,7-1|H -4.1339 1.4138 0.7978,7-1|H -5.3879 0.3233 0.1829,7-1|H 4.5377 -0.4874 -1.3361,1-1|H 5.1905 1.1286 -0.1988,1-1',
  'methyl(methylamino)carbamic acid|C3H8N2O2|23500234|3d|15|14|O 0.8521 1.5793 0.176|O 2.0897 -0.2534 -0.2808|N -0.1894 -0.4776 0.1428|N -1.3612 0.1701 0.5593,2-1|C -0.2642 -1.9203 -0.0070,2-1|C -2.1234 0.6671 -0.5806,3-1|C 0.9964 0.2348 -0.0097,0-1,1-2,2-1|H -1.0876 0.9513 1.1546,3-1|H -0.518 -2.3648 0.9601,4-1|H 0.6933 -2.3265 -0.3438,4-1|H -1.0352 -2.1707 -0.7415,4-1|H -2.4473 -0.153 -1.2295,5-1|H -1.5488 1.3833 -1.1771,5-1|H -3.0231 1.1758 -0.2207,5-1|H 1.7026 2.055 0.0637,0-1',
  'methyl(methylaminomethoxy)amine|C3H10N2O|20824231|3d|16|15|O -0.6345 0.3773 0.1668|N 1.7368 0.5205 0.0446|N -1.7464 -0.563 0.1108,0-1|C 0.575 -0.3655 -0.0016,0-1,1-1|C 2.9745 -0.2293 -0.1206,1-1|C -2.9055 0.26 -0.2001,2-1|H 0.5393 -0.8855 -0.9672,3-1|H 0.6458 -1.1063 0.8045,3-1|H 1.6577 1.2102 -0.7019,1-1|H 3.1034 -0.9628 0.6819,4-1|H 3.8252 0.4579 -0.0777,4-1|H 3.0063 -0.7448 -1.086,4-1|H -1.8063 -0.8459 1.0891,2-1|H -2.8163 0.692 -1.2018,5-1|H -3.0307 1.0696 0.5266,5-1|H -3.8092 -0.3563 -0.1803,5-1',
  'methyl(methylaminomethoxymethyl)amine|C4H12N2O|21335581|3d|19|18|O 0 -0.4344 -0.0075|N -2.3786 -0.4777 0.0035|N 2.3787 -0.4778 0.0034|C -1.1852 0.3651 -0.0026,0-1,1-1|C 1.1851 0.365 -0.0024,0-1,2-1|C -3.5906 0.3299 0.0028,1-1|C 3.5906 0.33 0.0028,2-1|H -1.1817 0.9958 -0.8994,3-1|H -1.1743 1.0063 0.8869,3-1|H 1.1816 0.996 -0.8989,4-1|H 1.1743 1.006 0.8873,4-1|H -2.3652 -1.0659 0.836,1-1|H 2.3654 -1.0661 0.8359,2-1|H -3.649 0.9558 -0.8936,5-1|H -3.6485 0.9685 0.8903,5-1|H -4.4661 -0.3268 0.0030,5-1|H 3.6488 0.9561 -0.8934,6-1|H 4.4662 -0.3266 0.0028,6-1|H 3.6484 0.9684 0.8905,6-1',
  'methyl(methylaminomethyl)amine|C3H10N2|517622|3d|15|14|N -1.1918 0.4908 -5.0E-4|N 1.1917 0.4907 2.0E-4|C 0 -0.3563 -0.0049,0-1,1-1|C -2.4068 -0.3126 0.0028,0-1|C 2.4069 -0.3126 0.0024,1-1|H -2.0E-4 -0.9907 -0.8993,2-1|H 1.0E-4 -1.0 0.8829,2-1|H -1.1756 1.0811 0.8305,0-1|H 1.1806 1.0839 -0.8288,1-1|H -3.2798 0.3473 9.0E-4,3-1|H -2.4665 -0.9475 0.8928,3-1|H -2.4679 -0.9417 -0.8911,3-1|H 3.2798 0.3475 0.0103,4-1|H 2.4715 -0.9458 -0.8884,4-1|H 2.4631 -0.9433 0.8955,4-1',
  'methyl(methylaminooxy)amine|C2H8N2O|19356112|3d|13|12|O 0 0.2029 -0.303|N 1.1943 -0.5503 0.0373,0-1|N -1.1942 -0.5503 0.0373,0-1|C 2.2491 0.4489 0.1142,1-1|C -2.2491 0.4489 0.1142,2-1|H 1.3213 -1.0954 -0.8148,1-1|H -1.3212 -1.0955 -0.8147,2-1|H 2.0715 1.1365 0.9471,3-1|H 2.3253 1.0258 -0.8134,3-1|H 3.2103 -0.0446 0.2865,3-1|H -2.0715 1.1365 0.947,4-1|H -3.2103 -0.0445 0.2865,4-1|H -2.3253 1.0257 -0.8134,4-1',
  'methyl(methylaminooxymethoxy)amine|C3H10N2O2|21589421|3d|17|16|O -1.1692 0.3204 0.2531|O 1.1693 0.3204 0.2531|N -2.3281 -0.5167 -0.0271,0-1|N 2.328 -0.5165 -0.0271,1-1|C 0 -0.4573 -0.0021,0-1,1-1|C -3.4198 0.425 -0.2249,2-1|C 3.4198 0.4248 -0.225,3-1|H 0 -0.7728 -1.0533,4-1|H 0 -1.3351 0.6568,4-1|H -2.4571 -0.9729 0.8763,2-1|H 2.457 -0.9728 0.8762,3-1|H -3.252 1.0294 -1.1219,5-1|H -3.5376 1.0911 0.6362,5-1|H -4.357 -0.1229 -0.3608,5-1|H 3.2522 1.0295 -1.1219,6-1|H 4.3569 -0.1232 -0.3608,6-1|H 3.5379 1.0909 0.6362,6-1',
  'methyl(methylazo)amine|C2H7N3|197031|3d|12|11|N 1.073 -0.4053 -3.0E-4|N -0.0632 0.3163 7.0E-4,0-1|N -1.0417 -0.4549 4.0E-4,1-2|C 2.3387 0.266 -2.0E-4,0-1|C -2.3068 0.2779 -5.0E-4,2-1|H 3.1295 -0.488 -0.0013,3-1|H 2.4229 0.8808 0.8993,3-1|H 2.4221 0.8826 -0.8986,3-1|H 0.9747 -1.4157 -0.0011,0-1|H -2.398 0.906 0.8919,4-1|H -3.1369 -0.4345 -7.0E-4,4-1|H -2.397 0.9054 -0.8935,4-1',
  'methyl(methylcarbamoyl)carbamic acid|C4H8N2O3|20521409|3d|17|16|O -1.5887 1.5318 0.0086|O 2.7116 -0.2906 0.0015|O 1.0296 -1.7838 -4.0E-4|N 0.5342 0.527 0.0059|N -1.4585 -0.7613 -0.0021|C -0.8948 0.5107 0.0058,0-2,3-1,4-1|C 1.1711 1.846 -0.0146,3-1|C 1.3832 -0.6089 0.0029,1-1,2-2,3-1|C -2.8876 -0.9709 -0.0077,4-1|H 1.8109 1.9433 0.8686,6-1|H 0.4474 2.6642 -0.0181,6-1|H 1.7965 1.923 -0.9099,6-1|H -0.8629 -1.5807 0.0255,4-1|H -3.291 -0.6707 0.9628,8-1|H -3.0864 -2.0302 -0.1845,8-1|H -3.3441 -0.3656 -0.7953,8-1|H 3.2771 -1.0921 -0.0015,1-1',
  'methyl(methylene)amine|C2H5N|137199|3d|8|7|N 0.0805 0.4889 0|C -1.1954 -0.2189 0,0-1|C 1.1149 -0.27 0,0-2|H -1.1071 -1.2947 -0.1882,1-1|H -1.8399 0.2004 -0.7789,1-1|H -1.694 -0.0782 0.9639,1-1|H 2.1202 0.1793 -0.0017,2-1|H 1.0711 -1.3721 0.0046,2-1',
  'methyl(methylene)borane|C2H5B|22082924|2d|8|7|C 4.269 0.06|C 2.5369 0.06|B 3.403 0.56,0-1,1-2|H 3.959 -0.4769,0-1|H 4.8059 -0.25,0-1|H 4.579 0.5969,0-1|H 2.0 0.37,1-1|H 2.5369 -0.56,1-1',
  'methyl(methylene)phosphine|C2H5P|138769|3d|8|7|P 0.0935 0.7677 0|C -1.4026 -0.3441 0,0-1|C 1.3091 -0.4235 0,0-2|H -1.4176 -0.9827 -0.8882,1-1|H -2.3162 0.2575 -1.0E-4,1-1|H -1.4177 -0.9826 0.8882,1-1|H 2.3671 -0.1237 0,2-1|H 1.0715 -1.4975 0,2-1',
  'methyl(methylene)silane|C2H6Si|520880|3d|9|8|Si -0.0162 0.6697 0|C 1.5343 -0.3295 0,0-1|C -1.5181 -0.3402 0,0-2|H 1.6143 -0.9397 0.9051,1-1|H 2.4179 0.3146 -0.0441,1-1|H 1.5734 -1.0044 -0.8607,1-1|H -0.021 1.6159 1.1443,0-1|H -1.9976 -0.5956 -0.9365,2-1|H -1.9342 -0.6897 0.9364,2-1',
  'methyl(methylene)silicon|C2H5Si|6327530|2d|8|7|Si 3.403 0.56|C 4.269 0.06,0-1|C 2.5369 0.06,0-2|H 3.959 -0.4769,1-1|H 4.8059 -0.25,1-1|H 4.579 0.5969,1-1|H 2.0 0.37,2-1|H 2.5369 -0.56,2-1',
  'methyl(methylidyne)silane|C2H4Si|22967329|3d|7|6|Si 0.1519 -0.6004 0|C -1.4837 0.2516 0,0-1|C 1.3318 0.3488 0,0-3|H -2.3035 -0.4736 2.0E-4,1-1|H -1.6056 0.8859 -0.8838,1-1|H -1.6056 0.8861 0.8838,1-1|H 2.1611 1.0169 0,2-1',
  'methyl(methyliminomethylene)amine|C3H6N2|11789123|3d|11|10|N 1.1746 -0.533 0|N -1.1744 -0.533 0|C 1.7919 0.7952 0,0-1|C -1.7921 0.795 0,1-1|C 1.0E-4 -0.5242 0,0-2,1-2|H 1.5159 1.367 0.8939,2-1|H 1.5159 1.367 -0.8939,2-1|H 2.8808 0.6827 -1.0E-4,2-1|H -1.5162 1.3669 0.8938,3-1|H -2.8809 0.6822 0,3-1|H -1.5162 1.3669 -0.8938,3-1',
  'methyl(methylperoxy)amine|C2H7NO2|23382506|3d|12|11|O 1.0E-4 -0.2115 -0.3026|O -1.2029 0.5339 0.0344,0-1|N 1.1893 0.5522 0.0353,0-1|C 2.2504 -0.4392 0.116,2-1|C -2.237 -0.4354 0.1169,1-1|H 2.0774 -1.125 0.9513,3-1|H 3.2084 0.0611 0.2866,3-1|H 2.3309 -1.0192 -0.8094,3-1|H 1.3122 1.0948 -0.819,2-1|H -3.1713 0.0723 0.3695,4-1|H -2.0066 -1.1649 0.8988,4-1|H -2.3563 -0.9404 -0.846,4-1',
  'methyl(methylperoxymethyl)amine|C3H9NO2|20727307|3d|15|14|O 0.6374 0.4236 -0.1582|O 1.7278 -0.5444 -0.1213,0-1|N -1.7364 0.5181 -0.0288|C -0.5579 -0.3437 -0.0081,0-1,2-1|C -2.958 -0.2623 0.1125,2-1|C 2.8872 0.2088 0.204,1-1|H -0.6047 -1.0641 -0.8329,3-1|H -0.5009 -0.8891 0.9413,3-1|H -1.6724 1.1871 0.7378,2-1|H -3.071 -0.9739 -0.7119,4-1|H -3.8231 0.4077 0.0896,4-1|H -2.9792 -0.8072 1.0619,4-1|H 3.7429 -0.4698 0.2458,5-1|H 2.7634 0.6852 1.1808,5-1|H 3.0709 0.9657 -0.564,5-1',
  'methyl(methylphosphino)phosphine|C2H8P2|20719006|3d|12|11|P 0.7889 -0.8246 0.1675|P -0.7888 0.8246 0.1674,0-1|C 2.2027 0.2953 -0.1675,0-1|C -2.2028 -0.2954 -0.1674,1-1|H 0.6097 -1.3096 -1.1496,0-1|H -0.6096 1.3096 -1.1497,1-1|H 2.3972 0.9523 0.6856,2-1|H 2.0357 0.9131 -1.055,2-1|H 3.1058 -0.2969 -0.3439,2-1|H -2.3973 -0.9522 0.6857,3-1|H -2.0356 -0.9132 -1.055,3-1|H -3.1058 0.297 -0.344,3-1',
  'methyl(methylphosphinomethyl)phosphine|C3H10P2|16702393|3d|15|14|P 1.5617 -0.7459 -0.0044|P -1.5619 -0.746 -0.0042|C 0 0.263 0.033,0-1,1-1|C 2.7939 0.6144 -0.0122,0-1|C -2.7937 0.6145 -0.0123,1-1|H 0 0.9077 0.9176,2-1|H -1.0E-4 0.9077 -0.8525,2-1|H 1.6162 -1.0728 1.3713,0-1|H -1.6163 -1.0725 1.3716,1-1|H 2.7709 1.1504 -0.9653,3-1|H 3.8008 0.2114 0.1289,3-1|H 2.5981 1.3291 0.7923,3-1|H -2.7706 1.1503 -0.9655,4-1|H -2.5978 1.3294 0.792,4-1|H -3.8007 0.2119 0.1289,4-1',
  'methyl(methylsilyl)silane|C2H10Si2|136671|3d|14|13|Si 1.0807 0.7555 -0.3861|Si -1.0807 0.7558 0.386,0-1|C 1.9499 -0.7556 0.214,0-1|C -1.9499 -0.7557 -0.2139,1-1|H 1.7619 1.9795 0.1064,0-1|H 1.0541 0.7851 -1.8704,0-1|H -1.7618 1.9796 -0.1068,1-1|H -1.0542 0.7855 1.8703,1-1|H 1.4627 -1.6684 -0.1432,2-1|H 2.9857 -0.7769 -0.1391,2-1|H 1.975 -0.7974 1.3075,2-1|H -2.9858 -0.777 0.1391,3-1|H -1.975 -0.7977 -1.3074,3-1|H -1.4627 -1.6684 0.1436,3-1',
  'methyl(methylsilylmethyl)silane|C3H12Si2|560697|3d|17|16|Si 1.5124 0.624 -6.0E-4|Si -1.5124 0.624 -5.0E-4|C -1.0E-4 -0.4572 -0.0185,0-1,1-1|C 3.061 -0.3954 0.0099,0-1|C -3.061 -0.3954 0.0098,1-1|H -1.0E-4 -1.0929 -0.91,2-1|H 0 -1.1192 0.8535,2-1|H 1.5297 1.5052 -1.1976,0-1|H 1.5102 1.4944 1.2044,0-1|H -1.5101 1.4944 1.2046,1-1|H -1.5297 1.5054 -1.1974,1-1|H 3.1008 -1.041 0.8924,3-1|H 3.1172 -1.0343 -0.8767,3-1|H 3.9499 0.2426 0.0206,3-1|H -3.1172 -1.0342 -0.8768,4-1|H -3.1008 -1.0412 0.8924,4-1|H -3.9499 0.2426 0.0205,4-1',
  'methyl(nitro)carbamic acid|C2H4N2O4|20379433|3d|12|11|O -2.2873 -0.6168 0|O -1.4026 1.4463 -2.0E-4|O 1.2325 1.4843 2.0E-4|O 2.2904 -0.4599 -3.0E-4|N 0.0014 -0.4396 1.0E-4|N 1.2823 0.2506 2.0E-4,2-1,3-2,4-1|C 0.1026 -1.898 1.0E-4,4-1|C -1.2193 0.2331 -1.0E-4,0-1,1-2,4-1|H 0.6388 -2.2225 -0.8977,6-1|H -0.8748 -2.3854 3.0E-4,6-1|H 0.6389 -2.2224 0.8979,6-1|H -3.1391 -0.1303 -1.0E-4,0-1',
  'methyl(nitroso)carbamic acid|C2H4N2O3|17885515|3d|11|10|O 1.3108 1.4573 5.0E-4|O 2.0798 -0.6648 -2.0E-4|O -2.4282 0.2893 0|N -0.2163 -0.2711 -1.0E-4|N -1.2866 0.7623 -2.0E-4,2-2,3-1|C -0.5832 -1.6782 4.0E-4,3-1|C 1.1236 0.1053 -3.0E-4,0-1,1-2,3-1|H -1.1733 -1.8935 0.8963,5-1|H 0.3005 -2.3219 6.0E-4,5-1|H -1.1736 -1.8941 -0.8952,5-1|H 2.2633 1.6922 7.0E-4,0-1',
  'methyl(nitroso)cyanamide|C2H3N3O|36618|3d|9|8|O -2.0953 -0.6484 0.2172|N -0.0423 0.293 0.1346|N -0.995 -0.7249 -0.3409,0-2,1-1|N 2.3341 -0.4965 0.0020|C -0.4352 1.7101 -0.0795,1-1|C 1.2337 -0.1332 0.0666,1-1,3-3|H -1.4235 1.9051 0.3478,4-1|H -0.4533 1.9411 -1.1492,4-1|H 0.2816 2.3752 0.4126,4-1',
  'methyl(oxido)ammonium|CH5NO|21879986|3d|8|7|O 1.147 0.2799 0|N 0.0556 -0.5228 0,0-1|C -1.2026 0.2428 0,1-1|H 0.0357 -1.156 -0.8224,1-1|H 0.0357 -1.156 0.8224,1-1|H -1.2093 0.8504 0.9066,2-1|H -1.2095 0.8501 -0.9069,2-1|H -2.009 -0.4923 2.0E-4,2-1',
  'methyl(phosphino)phosphine|CH6P2|21031335|3d|9|8|P -0.2695 -0.8903 0|P 1.6583 0.327 0,0-1|C -1.3888 0.5633 0,0-1|H -1.3306 1.1069 -0.9478,2-1|H -1.1621 1.256 0.816,2-1|H -2.423 0.2296 0.1292,2-1|H -0.3449 -1.1937 1.38,0-1|H 1.4721 1.0008 1.2302,1-1|H 2.5212 -0.6636 0.5254,1-1',
  'methyl(phosphinomethyl)phosphine|C2H8P2|23414188|3d|12|11|P 0.7172 0.7643 -0.0059|P -2.3364 0.0892 0.0088|C -0.592 -0.552 -0.0112,0-1,1-1|C 2.2112 -0.3014 0.0082,0-1|H -0.4719 -1.1606 -0.9133,2-1|H -0.4504 -1.2073 0.8542,2-1|H 0.672 1.0805 1.3726,0-1|H 2.323 -0.8219 -0.9473,3-1|H 2.1564 -1.0484 0.8053,3-1|H 3.1057 0.306 0.1729,3-1|H -2.9746 -1.1453 0.2756,1-1|H -2.3417 0.5388 1.3505,1-1',
  'methyl(prop-1-enylidene)amine|C4H7N|13758367|3d|12|11|N 1.2742 0.5108 0|C -2.0599 -0.7089 0|C -1.202 0.5116 0,1-1|C 1.8879 -0.8192 0,0-1|C 0.0999 0.5057 0,0-2,2-2|H -1.4638 -1.6272 -2.0E-4,1-1|H -2.7006 -0.7156 0.887,1-1|H -2.7008 -0.7154 -0.8868,1-1|H -1.7122 1.4703 1.0E-4,2-1|H 1.6103 -1.3903 0.8939,3-1|H 2.9771 -0.7097 -1.0E-4,3-1|H 1.6103 -1.3904 -0.8938,3-1',
  'methyl(prop-1-enylidene)phosphine|C4H7P|10964409|3d|12|11|P 1.5701 0.7463 -0.0030|C -2.1039 -0.7798 -0.0027|C -1.3487 0.5074 0.0033,1-1|C 1.9337 -1.0843 0.0018,0-1|C -0.0513 0.6105 6.0E-4,0-2,2-2|H -2.7449 -0.8326 -0.8879,1-1|H -1.4354 -1.6467 -0.0106,1-1|H -2.7391 -0.8444 0.8859,1-1|H -1.9382 1.4197 0.0109,2-1|H 3.016 -1.2452 6.0E-4,3-1|H 1.5212 -1.5755 -0.8851,3-1|H 1.524 -1.5704 0.8928,3-1',
  'methyl(prop-1-ynyl)amine|C4H7N|12083792|3d|12|11|N 1.4212 -0.5327 0|C 2.3423 0.5802 0,0-1|C -2.6045 0.2447 0|C 0.0098 -0.2599 0,0-1|C -1.1688 -0.0323 1.0E-4,2-1,3-3|H 3.3716 0.2094 1.0E-4,1-1|H 2.203 1.2 0.8913,1-1|H 2.203 1.1999 -0.8914,1-1|H 1.7907 -1.4778 -0.0014,0-1|H -3.0137 0.1783 -1.0127,2-1|H -3.1395 -0.4726 0.6298,2-1|H -2.8071 1.2496 0.3826,2-1',
  'methyl(prop-1-ynyl)phosphine|C4H7P|16688136|3d|12|11|P 1.6602 -0.8046 -1.0E-4|C 2.3973 0.8765 0,0-1|C -2.6835 0.3205 -1.0E-4|C -0.106 -0.3465 1.0E-4,0-1|C -1.268 -0.0458 0,2-1,3-3|H 2.2206 1.3781 -0.956,1-1|H 3.4782 0.8114 0.1546,1-1|H 1.9785 1.4953 0.7992,1-1|H 1.8149 -1.0726 1.3807,0-1|H -2.8266 1.3212 0.4185,2-1|H -3.0863 0.3173 -1.0173,2-1|H -3.268 -0.3845 0.5986,2-1',
  'methyl(propargyl)amine|C4H7N|96160|3d|12|11|N -1.0711 0.4888 -0.0040|C -0.1278 -0.621 -0.0022,0-1|C -2.4449 0.0047 0.0040,0-1|C 1.2548 -0.1332 1.0E-4,1-1|C 2.389 0.2607 0.0021,3-3|H -0.2838 -1.2449 0.8858,1-1|H -0.284 -1.255 -0.8833,1-1|H -0.9271 1.0584 -0.8379,0-1|H -2.664 -0.5989 -0.8829,2-1|H -3.1313 0.8572 0.0085,2-1|H -2.6515 -0.5879 0.9011,2-1|H 3.3949 0.6104 0.0039,4-1',
  'methyl(propoxy)amine|C4H11NO|19040543|3d|17|16|O 0.6443 -0.3591 -0.1668|N 1.7714 0.5614 -0.1062,0-1|C -1.74 -0.5346 -0.0493|C -0.5428 0.4016 0.0093,0-1,2-1|C -3.0506 0.2133 0.117,2-1|C 2.9178 -0.2826 0.1959,1-1|H -1.7388 -1.0744 -1.0039,2-1|H -1.6466 -1.3006 0.7298,2-1|H -0.6189 1.1552 -0.7844,3-1|H -0.5133 0.9109 0.9805,3-1|H -3.0883 0.7291 1.0818,4-1|H -3.1816 0.9568 -0.6756,4-1|H -3.8935 -0.4835 0.0715,4-1|H 1.8342 0.8509 -1.0824,1-1|H 2.8237 -0.7206 1.1946,5-1|H 3.8314 0.3191 0.1788,5-1|H 3.0283 -1.0885 -0.537,5-1',
  'methyl(propyl)amine|C4H11N|12315|3d|16|15|N 1.2288 -0.4901 0.0029|C 0.0363 0.3486 0.0186,0-1|C -1.2208 -0.5173 -0.0023,1-1|C -2.4804 0.335 -0.0080,2-1|C 2.4361 0.3239 -0.0111,0-1|H 0.0296 0.9728 0.9202,1-1|H 0.0311 1.0157 -0.8523,1-1|H -1.2228 -1.1594 -0.8917,2-1|H -1.2378 -1.1772 0.8736,2-1|H 1.2163 -1.0883 -0.8227,0-1|H -2.5303 0.9675 0.884,3-1|H -2.5129 0.9818 -0.8906,3-1|H -3.3696 -0.3031 -0.022,3-1|H 2.4856 0.9552 -0.9043,4-1|H 3.315 -0.3282 -0.0116,4-1|H 2.4977 0.9575 0.8797,4-1',
  'methyl(propyl)diazene|C4H10N2|22166171|3d|16|15|N -0.494 0.0397 -0.1804|N -1.602 -0.3436 0.2439,0-2|C 1.9095 -0.3796 -0.3403|C 0.5759 -0.8861 0.1949,0-1,2-1|C 2.2811 0.9887 0.2136,2-1|C -2.6704 0.5808 -0.1318,1-1|H 2.6959 -1.0976 -0.0812,2-1|H 1.8717 -0.3213 -1.4345,2-1|H 0.3761 -1.8803 -0.223,3-1|H 0.6274 -0.9839 1.2864,3-1|H 1.5648 1.756 -0.0957,4-1|H 2.318 0.9717 1.3075,4-1|H 3.2682 1.2869 -0.1538,4-1|H -2.7575 0.6595 -1.2206,5-1|H -2.4945 1.5767 0.2884,5-1|H -3.6225 0.2105 0.2592,5-1',
  'methyl(propyl)phosphine|C4H11P|22637922|3d|16|15|P 1.4022 -0.7597 0.0021|C -0.0985 0.32 0.0213,0-1|C -1.386 -0.4989 -0.0061,1-1|C -2.613 0.4002 -0.0070,2-1|C 2.6953 0.5383 -0.0102,0-1|H -0.0751 0.9354 0.9279,1-1|H -0.065 0.9983 -0.8385,1-1|H -1.4136 -1.1369 -0.8983,2-1|H -1.4331 -1.1655 0.8639,2-1|H 1.4051 -1.0722 -1.378,0-1|H -2.6401 1.0278 0.8896,3-1|H -2.6199 1.0538 -0.8852,3-1|H -3.5254 -0.204 -0.0263,3-1|H 2.7232 1.0662 0.9474,4-1|H 2.5157 1.2702 -0.8031,4-1|H 3.6784 0.0901 -0.1803,4-1',
  'methyl(propyl)phosphinic acid|C4H11O2P|10992780|3d|18|17|P -1.0182 -0.0976 0.0529|O -1.1505 -0.2711 -1.5428,0-1|O -1.2006 -1.3489 0.8386,0-2|C 0.6334 0.6138 0.2259,0-1|C 1.7556 -0.3653 -0.0869,3-1|C -2.1508 1.2076 0.4372,0-1|C 3.131 0.2615 0.0752,4-1|H 0.7351 0.9698 1.2575,3-1|H 0.7049 1.4914 -0.4265,3-1|H 1.6735 -1.2376 0.5711,4-1|H 1.6423 -0.7355 -1.112,4-1|H -2.0834 1.4778 1.4948,5-1|H -1.937 2.1022 -0.1549,5-1|H -3.1794 0.9 0.229,5-1|H 3.2846 0.6083 1.1021,6-1|H 3.9112 -0.47 -0.1573,6-1|H 3.2537 1.1157 -0.5983,6-1|H -2.002 -0.5756 -1.9227,1-1',
  'methyl(propylidene)amine|C4H9N|12355454|3d|14|13|N -1.0975 0.2906 0.3795|C 1.2678 0.583 -0.079|C 2.2553 -0.5458 0.1453,1-1|C -0.0931 0.0207 -0.3798,0-2,1-1|C -2.3325 -0.3484 -0.0659,0-1|H 1.5804 1.1864 -0.9372,1-1|H 1.2196 1.2303 0.8024,1-1|H 1.9509 -1.1698 0.9923,2-1|H 2.3219 -1.1926 -0.736,2-1|H 3.2524 -0.1461 0.3533,2-1|H -0.1837 -0.6183 -1.2769,3-1|H -2.2208 -1.4361 -0.1354,4-1|H -2.6565 0.0496 -1.0334,4-1|H -3.1239 -0.1428 0.6615,4-1',
  'methyl(propylphosphino)phosphine|C4H12P2|21095179|3d|18|17|P 0.622 -0.8343 -0.2198|P 2.1555 0.8545 -0.2009,0-1|C -0.8414 0.2789 -0.0272,0-1|C -2.1499 -0.5059 0.0055,2-1|C -3.3473 0.4216 0.1472,3-1|C 3.5611 -0.2147 0.2952,1-1|H -0.7413 0.8668 0.8925,2-1|H -0.8696 0.9805 -0.8692,2-1|H -2.2649 -1.0963 -0.9121,3-1|H -2.148 -1.215 0.8426,3-1|H 0.7183 -1.2564 1.1274,0-1|H -3.2868 1.0017 1.0736,4-1|H -3.4043 1.1203 -0.6936,4-1|H -4.2751 -0.1586 0.1699,4-1|H 1.872 1.4041 1.0718,1-1|H 3.8289 -0.9125 -0.5039,5-1|H 3.3426 -0.7868 1.202,5-1|H 4.4383 0.4062 0.5018,5-1',
  'methyl(vinyl)amine|C3H7N|137539|3d|11|10|N 0.5482 0.4099 0.0065|C 1.8805 -0.147 -0.0072,0-1|C -0.5809 -0.3425 0.0090,0-1|C -1.8478 0.0796 -0.0082,2-2|H 2.0524 -0.7665 0.8787,1-1|H 2.6199 0.6595 -0.0075,1-1|H 2.0389 -0.7549 -0.9036,1-1|H 0.4419 1.4189 -0.0069,0-1|H -0.3822 -1.4098 0.0232,2-1|H -2.666 -0.6321 -0.0059,3-1|H -2.0897 1.1368 -0.0248,3-1',
  'methyl(vinyl)carbamic acid|C4H7NO2|445893|3d|14|13|O 2.0255 0.7485 -0.129|O 1.4242 -1.4182 8.0E-4|N -0.2192 0.2451 0.0919|C -0.5544 1.67 0.0719,2-1|C -1.2703 -0.6357 0.217,2-1|C 1.0899 -0.2359 -0.0097,0-1,1-2,2-1|C -2.4955 -0.3739 -0.243,4-2|H 0.3196 2.2817 0.312,3-1|H -1.3275 1.8955 0.8143,3-1|H -0.8918 1.9445 -0.9327,3-1|H -1.0304 -1.6387 0.5548,4-1|H -3.261 -1.1422 -0.1909,6-1|H -2.7877 0.5714 -0.6847,6-1|H 2.9327 0.3819 -0.1985,0-1',
  'methyl(vinyl)phosphine|C3H7P|16687809|3d|11|10|P 0.687 -0.8184 -0.0105|C 1.98 0.4748 0.1236,0-1|C -0.7623 0.2423 -0.3963,0-1|C -1.9046 0.1014 0.2833,2-2|H 2.1812 0.9275 -0.8518,1-1|H 2.9119 0.0366 0.4923,1-1|H 1.6813 1.2658 0.818,1-1|H 0.4324 -1.0983 1.3534,0-1|H -0.7011 1.0005 -1.1705,2-1|H -2.7544 0.736 0.0535,3-1|H -2.0305 -0.6329 1.072,3-1',
  'methyl(vinyl)phosphinic acid|C3H7O2P|104466|3d|13|12|P 0.4106 -0.131 -0.0036|O 1.2153 0.0065 1.4007,0-1|O 0.6302 -1.478 -0.6392,0-2|C 1.2017 1.1626 -0.9679,0-1|C -1.1705 0.5249 0.3095,0-1|C -2.2873 -0.0851 -0.0994,4-2|H 0.7277 1.2488 -1.9497,3-1|H 1.1325 2.1294 -0.4608,3-1|H 2.2597 0.9273 -1.1151,3-1|H -1.2717 1.4584 0.8555,4-1|H 2.1862 -0.1344 1.4058,1-1|H -3.2597 0.3463 0.1108,5-1|H -2.2497 -1.0192 -0.6479,5-1',
  'methyl(vinyl)silicon|C3H6Si|13668930|2d|10|9|Si 2.866 -0.25|C 2.0 0.25,0-1|C 3.732 0.25,0-1|C 4.5981 -0.25,2-2|H 2.31 0.7869,1-1|H 1.4631 0.56,1-1|H 1.69 -0.2869,1-1|H 3.732 0.87,2-1|H 4.5981 -0.87,3-1|H 5.135 0.06,3-1',
  'methyl(vinylidene)amine|C3H5N|12400990|3d|9|8|N -0.5948 0.5759 -1.0E-4|C -1.6339 -0.4568 0,0-1|C 0.5042 0.1625 1.0E-4,0-2|C 1.7245 -0.2816 -1.0E-4,2-2|H -1.5732 -1.0886 0.894,1-1|H -1.573 -1.0888 -0.8938,1-1|H -2.6165 0.0258 -2.0E-4,1-1|H 1.9234 -1.3466 0.0197,3-1|H 2.5616 0.4061 -0.0208,3-1',
  'methyl-(methyleneamino)amine|C2H6N2|6713292|3d|10|9|N -0.4691 0.44 0.1243|N 0.5592 -0.4341 0.1239,0-1|C -1.7826 -0.1321 -0.1177,0-1|C 1.6925 0.1262 -0.1304,1-2|H -2.0144 -0.9047 0.6225,2-1|H -1.8411 -0.5726 -1.1181,2-1|H -2.5475 0.6462 -0.0394,2-1|H -0.3078 1.2202 -0.5126,0-1|H 2.604 -0.4914 -0.1603,3-1|H 1.8255 1.2061 -0.3219,3-1',
  'methyl-(methyleneamino)carbamic acid|C3H6N2O2|21048709|3d|13|12|O -1.1997 -1.4898 -0.022|O -2.0771 0.583 0.1344|N 0.2328 0.3227 -0.0911|N 1.2093 -0.6342 -0.2157,2-1|C 0.5309 1.7465 -0.0677,2-1|C -1.0841 -0.1295 0.0159,0-1,1-2,2-1|C 2.3879 -0.3988 0.2462,3-2|H 0.8887 2.0162 0.9298,4-1|H -0.3657 2.3335 -0.2856,4-1|H 1.293 1.9727 -0.8188,4-1|H 3.1717 -1.1646 0.138,6-1|H 2.6796 0.5288 0.7645,6-1|H -2.1345 -1.7771 0.0553,0-1',
  'methyl-(oxidoamino)ammonium|CH6N2O|23394364|3d|10|9|O -1.8891 -0.0968 0|N 0.5709 -0.5001 0|N -0.5688 0.4169 0,0-1,1-1|C 1.887 0.18 0,1-1|H 0.4809 -1.1073 0.8257,1-1|H 0.4809 -1.1073 -0.8258,1-1|H 1.9564 0.7923 -0.9022,3-1|H 1.9565 0.7922 0.9023,3-1|H 2.657 -0.5944 -1.0E-4,3-1|H -0.4181 1.4251 7.0E-4,2-1',
  'methyl-(propylideneamino)amine|C4H10N2|266161|3d|16|15|N 1.685 0.1639 -0.4094|N 0.5679 0.2277 0.345,0-1|C -1.8502 0.4496 0.314|C -2.7249 -0.7161 -0.1049,2-1|C -0.5088 0.3506 -0.3589,1-2,2-1|C 2.8309 -0.4757 0.2142,0-1|H -2.3128 1.3931 0.0076,2-1|H -1.7238 0.4607 1.4012,2-1|H -3.708 -0.6469 0.3707,3-1|H -2.2699 -1.67 0.1822,3-1|H -2.8691 -0.7307 -1.1905,3-1|H -0.5068 0.4016 -1.4645,4-1|H 1.5069 -0.2574 -1.3211,0-1|H 3.0995 0.0289 1.1478,5-1|H 3.6952 -0.4243 -0.4546,5-1|H 2.6244 -1.5289 0.4289,5-1',
  'methyl-[(2E)-2-methyloximinoethyl]amine|C4H10N2O|22561038|3d|17|16|O 2.248 -0.2812 -0.3906|N -2.1377 -0.5123 -0.0702|N 1.1354 0.2728 0.2572,0-1|C -1.2421 0.633 -0.0766,1-1|C -3.4836 -0.1221 0.3308,1-1|C 0.1046 0.136 -0.5088,2-2,3-1|C 3.3754 -0.1262 0.4582,0-1|H -1.1685 1.098 0.9122,3-1|H -1.5688 1.3796 -0.8079,3-1|H -1.7906 -1.2142 0.5837,1-1|H 0.1767 -0.3341 -1.5068,5-1|H -3.906 0.6116 -0.3635,4-1|H -3.4958 0.2939 1.3435,4-1|H -4.1363 -1.0004 0.3192,4-1|H 4.2472 -0.5567 -0.0416,6-1|H 3.2158 -0.6546 1.4033,6-1|H 3.5668 0.9347 0.6469,6-1',
  'methyl-[(E)-2-(methylamino)vinyl]amine|C4H10N2|22034115|3d|16|15|N 1.7917 0.4336 0.0113|N -1.7917 -0.4336 0.0113|C 0.6197 -0.2505 0.011,0-1|C -0.6197 0.2506 0.011,1-1,2-2|C 3.0881 -0.2013 -0.0223,0-1|C -3.0882 0.2013 -0.0223,1-1|H 0.7613 -1.3275 0.0092,2-1|H -0.7614 1.3276 0.0091,3-1|H 1.7459 1.4473 0.014,0-1|H -1.7457 -1.4473 0.0139,1-1|H 3.2289 -0.8449 0.8519,4-1|H 3.8743 0.5596 -0.015,4-1|H 3.2037 -0.8022 -0.9299,4-1|H -3.2297 0.8433 0.8529,5-1|H -3.8744 -0.5598 -0.017,5-1|H -3.203 0.8038 -0.9289,5-1',
  'methyl-[(E)-2-nitrosovinyl]amine|C3H6N2O|22241957|3d|12|11|O -2.8279 0.1909 -0.0088|N 1.7299 0.4305 0.0074|N -1.7772 -0.4574 0.0035,0-2|C 3.0138 -0.2281 -0.0126,1-1|C 0.5448 -0.2335 0.011,1-1|C -0.6835 0.2976 -6.0E-4,2-1,4-2|H 1.702 1.4448 -0.0024,1-1|H 3.14 -0.8621 0.8708,3-1|H 3.814 0.5182 -0.0128,3-1|H 3.1219 -0.8435 -0.9113,3-1|H 0.6773 -1.3126 0.0218,4-1|H -0.7885 1.3806 -0.0131,5-1',
  'methyl-[(E)-prop-1-enoxy]amine|C4H9NO|18732257|3d|15|14|O 0.6579 0.4303 0.1132|N 1.7076 -0.5725 0.0826,0-1|C -1.7158 0.4294 0.0179|C 2.9313 0.1827 -0.1474,1-1|C -0.5445 -0.2132 0.0183,0-1,2-2|C -3.0365 -0.2567 -0.0847,2-1|H -1.7277 1.5131 0.0966,2-1|H 2.919 0.6474 -1.1384,3-1|H 3.792 -0.4913 -0.1041,3-1|H 3.0714 0.9617 0.6094,3-1|H 1.7105 -0.8862 1.0542,1-1|H -0.4917 -1.2916 -0.0592,4-1|H -3.5727 0.0973 -0.9705,5-1|H -2.9349 -1.3441 -0.1595,5-1|H -3.6433 -0.031 0.7975,5-1',
  'methyl-[(E)-prop-1-enyl]amine|C4H9N|12676328|3d|14|13|N -1.2231 -0.4095 0.0055|C -0.0012 0.1817 0.0103,0-1|C 1.1962 -0.4166 -0.0075,1-2|C -2.4663 0.3245 -0.0074,0-1|C 2.4944 0.3199 -0.0010,2-1|H -0.0615 1.2659 0.028,1-1|H -1.2559 -1.4236 -0.0106,0-1|H 1.2498 -1.5021 -0.027,2-1|H -2.5525 0.9594 0.8801,3-1|H -3.3092 -0.3731 -0.0102,3-1|H -2.5392 0.9507 -0.9023,3-1|H 3.0805 0.0341 0.8777,4-1|H 3.0708 0.0667 -0.8961,4-1|H 2.356 1.4056 0.0197,4-1',
  'methyl-[(E)-prop-1-enyl]diazene|C4H8N2|18734702|3d|14|13|N -0.6918 -0.32 -6.0E-4|N -1.6391 0.489 -4.0E-4,0-2|C 1.6837 -0.4321 -1.0E-4|C 3.0384 0.1947 4.0E-4,2-1|C 0.5402 0.2641 0,0-1,2-2|C -2.9315 -0.1956 7.0E-4,1-1|H 1.6481 -1.5186 -8.0E-4,2-1|H 3.5954 -0.1218 -0.8867,3-1|H 2.9907 1.2882 0.0010,3-1|H 3.5952 -0.1227 0.8874,3-1|H 0.5813 1.3514 6.0E-4,4-1|H -3.0454 -0.8191 0.8938,5-1|H -3.0466 -0.8197 -0.8917,5-1|H -3.7338 0.548 0.0010,5-1',
  'methyl-[(Z)-1-methyl-2-nitro-vinyl]amine|C4H8N2O2|13064124|3d|16|15|O 2.6912 -0.2577 -0.4328|O 1.3304 1.2355 0.4444|N -1.1659 0.7795 -0.141|N 1.5997 0.0938 0.0408,0-1,1-2|C -0.6984 -0.4948 0.035,2-1|C -1.7729 -1.5486 0.1306,4-1|C 0.5794 -0.8874 0.128,3-1,4-2|C -2.5636 1.0798 -0.205,2-1|H -0.4981 1.5363 -0.2322,2-1|H -2.3725 -1.5915 -0.7848,5-1|H -1.3457 -2.5495 0.2676,5-1|H -2.4296 -1.3731 0.9892,5-1|H 0.9554 -1.8962 0.2214,6-1|H -2.6936 2.1586 -0.3442,7-1|H -3.083 0.8164 0.722,7-1|H -3.0506 0.5909 -1.0549,7-1',
  'methyl-[1-(N\'-methylhydrazino)vinyl]amine|C4H11N3|22087374|3d|18|17|N -0.8629 0.5321 -0.071|N 1.1861 -0.7587 0.0053|N -1.6515 -0.5977 -0.2112,0-1|C 0.5245 0.4661 -0.014,0-1,1-1|C 2.6045 -1.0108 0.0645,1-1|C -3.0078 -0.2627 0.2017,2-1|C 1.2071 1.6317 0.0247,3-2|H -1.2868 1.4482 -0.1809,0-1|H 0.5716 -1.5669 -0.0257,1-1|H -1.6591 -0.8673 -1.1945,2-1|H 3.0379 -0.5956 0.9796,4-1|H 3.1147 -0.5821 -0.8035,4-1|H 2.7887 -2.0895 0.0642,4-1|H -3.0383 0.0513 1.2508,5-1|H -3.6452 -1.1473 0.1053,5-1|H -3.4387 0.5292 -0.4208,5-1|H 0.6927 2.5883 0.0113,6-1|H 2.2902 1.6682 0.071,6-1',
  'methyl-[1-(methylamino)-2-nitro-vinyl]amine|C4H9N3O2|12377312|3d|18|17|O 2.7183 0.8204 0.446|O 1.8767 -0.9724 -0.5175|N -1.8546 0.6837 -0.0127|N -0.5768 -1.3615 0.107|N 1.7832 0.1698 -0.044,0-1,1-2|C -0.6169 0.0309 0.0094,2-1,3-1|C 0.503 0.7824 -0.0652,4-1,5-2|C -2.1219 2.0987 -0.1111,2-1|C -1.7111 -2.252 0.188,3-1|H -2.6631 0.0733 0.0472,2-1|H 0.3377 -1.7967 0.1544,3-1|H 0.5662 1.8614 -0.0983,6-1|H -1.719 2.5101 -1.0417,7-1|H -1.6936 2.6384 0.7393,7-1|H -3.2026 2.2711 -0.1081,7-1|H -2.3417 -2.1625 -0.7018,8-1|H -2.3104 -2.0406 1.079,8-1|H -1.364 -3.2878 0.2525,8-1',
  'methyl-[1-(methylamino)ethyl]amine|C4H12N2|19847978|3d|18|17|N 0.8805 0.568 -0.493|N -1.3726 -0.2556 -0.2546|C 0.0080 -0.3536 0.2417,0-1,1-1|C 0.4488 -1.8103 0.0612,2-1|C 2.0942 0.9093 0.2338,0-1|C -2.0588 0.9422 0.211,1-1|H 0.0152 -0.1262 1.3157,2-1|H 0.4332 -2.1123 -0.9927,3-1|H 1.4651 -1.9659 0.4386,3-1|H -0.2068 -2.4919 0.6157,3-1|H 1.1168 0.175 -1.4031,0-1|H -1.9056 -1.0682 0.0559,1-1|H 1.8612 1.385 1.1919,4-1|H 2.6784 1.6255 -0.3525,4-1|H 2.7236 0.0326 0.4126,4-1|H -1.562 1.8535 -0.1363,5-1|H -2.1272 0.9657 1.3034,5-1|H -3.0778 0.9546 -0.1886,5-1',
  'methyl-[1-(methylamino)vinyl]amine|C4H10N2|21940726|3d|16|15|N -0.7961 0.72 0.0015|N 1.3939 -0.3277 -1.0E-4|C 0.0032 -0.4197 5.0E-4,0-1,1-1|C -2.2365 0.8006 -0.0011,0-1|C 2.1781 0.8829 -6.0E-4,1-1|C -0.5427 -1.6561 -3.0E-4,2-2|H -0.2899 1.5997 0.0026,0-1|H 1.9034 -1.2068 -0.0014,1-1|H -2.6567 0.3245 0.8902,3-1|H -2.6535 0.3265 -0.8949,3-1|H -2.5479 1.8498 -4.0E-4,3-1|H 1.9708 1.4819 0.8915,4-1|H 1.9696 1.482 -0.8924,4-1|H 3.2438 0.6347 -0.0014,4-1|H 0.0772 -2.548 -0.0012,5-1|H -1.6154 -1.8169 1.0E-4,5-1',
  'methyl-[2-(N\'-methylhydrazino)ethyl]amine|C4H13N3|20669983|3d|20|19|N -1.2312 0.3655 -0.1502|N 2.3941 -0.4652 0.1053|N -2.3899 -0.4799 -0.1085,0-1|C -0.0514 -0.4761 3.0E-4,0-1|C 1.2133 0.3749 -0.0633,1-1,3-1|C 3.6116 0.3285 0.0206,1-1|C -3.5465 0.3522 0.1957,2-1|H -0.0209 -1.2358 -0.7924,3-1|H -0.0867 -1.0011 0.9642,3-1|H 1.1823 1.134 0.7284,4-1|H 1.2571 0.8968 -1.0277,4-1|H -1.2 0.8556 -1.0439,0-1|H 2.4094 -1.184 -0.6178,1-1|H -2.5172 -0.924 -1.0176,2-1|H 3.6433 1.0918 0.805,5-1|H 3.7087 0.8138 -0.9561,5-1|H 4.4806 -0.3219 0.1603,5-1|H -3.4438 0.8365 1.1731,6-1|H -4.4438 -0.2736 0.2333,6-1|H -3.7067 1.1208 -0.5687,6-1',
  'methyl-[2-(N\'-methyliminohydrazino)ethyl]amine|C4H12N4|23213953|3d|20|19|N 2.8022 0.091 0.2472|N -0.7691 0.9909 -0.2233|N -1.5108 -0.0412 0.2198,1-1|N -2.6505 0.026 -0.2787,2-2|C 1.4296 -0.0637 -0.217,0-1|C 0.5881 1.1279 0.2154,1-1,4-1|C 3.6131 -1.057 -0.1348,0-1|C -3.5026 -1.0737 0.1715,3-1|H 1.4071 -0.1449 -1.311,4-1|H 1.0014 -0.9892 0.1879,4-1|H 0.5805 1.2468 1.3049,5-1|H 0.9765 2.0552 -0.22,5-1|H 2.8123 0.1876 1.2623,0-1|H -1.2336 1.663 -0.8258,1-1|H 3.65 -1.1721 -1.2229,6-1|H 3.2354 -1.9829 0.3113,6-1|H 4.6396 -0.91 0.2149,6-1|H -3.6307 -1.0518 1.2588,7-1|H -3.083 -2.0416 -0.1225,7-1|H -4.4901 -0.9774 -0.2891,7-1',
  'methyl-[2-(methylamino)-1,2-dinitroso-ethyl]amine|C4H10N4O2|21404118|3d|20|19|O 1.6119 2.0648 -0.536|O -1.612 -2.0649 -0.5359|N 1.496 -1.1407 0.4723|N -1.4958 1.1407 0.4723|N 1.1545 0.9604 -0.8527,0-2|N -1.1547 -0.9605 -0.8526,1-2|C 0.7684 0.1357 0.3548,2-1,4-1|C -0.7683 -0.1357 0.3548,3-1,5-1,6-1|C 2.9389 -0.9646 0.5615,2-1|C -2.9388 0.9649 0.5615,3-1|H 1.0003 0.7346 1.2473,6-1|H -1.0002 -0.7346 1.2473,7-1|H 1.2814 -1.7426 -0.3219,2-1|H -1.2811 1.7426 -0.3218,3-1|H 3.2094 -0.3116 1.3975,8-1|H 3.3644 -0.5618 -0.3628,8-1|H 3.4086 -1.9366 0.7427,8-1|H -3.2093 0.3119 1.3976,9-1|H -3.3645 0.5621 -0.3628,9-1|H -3.4084 1.9369 0.7427,9-1',
  'methyl-[2-(methylamino)ethoxy]amine|C4H12N2O|21684469|3d|19|18|O -1.2055 -0.3328 0.1835|N 2.3756 0.4585 -0.1042|N -2.3908 0.5073 0.0807,0-1|C 1.1845 -0.3526 0.099,1-1|C -0.0698 0.5006 -0.0036,0-1,3-1|C 3.58 -0.3598 -0.0487,1-1|C -3.4739 -0.4212 -0.2068,2-1|H 1.2082 -0.8442 1.0798,3-1|H 1.1292 -1.1527 -0.65,3-1|H -0.1237 0.9757 -0.9916,4-1|H -0.058 1.2836 0.7655,4-1|H 2.4244 1.1826 0.612,1-1|H 3.5767 -1.1241 -0.8326,5-1|H 3.6906 -0.8458 0.9262,5-1|H 4.4579 0.2733 -0.2108,5-1|H -2.4859 0.8224 1.0463,2-1|H -3.3373 -0.883 -1.1897,6-1|H -4.4259 0.1178 -0.2193,6-1|H -3.5398 -1.2093 0.5505,6-1',
  'methyl-[2-(methylamino)ethyl]amine|C4H12N2|8070|3d|18|17|N 1.7915 -0.5176 0.0070|N -1.7916 0.5177 -0.0045|C 0.6529 0.3944 0.0030,0-1|C -0.653 -0.3943 -0.0184,1-1,2-1|C 3.0467 0.2198 7.0E-4,0-1|C -3.0466 -0.2199 0.0121,1-1|H 0.6818 1.0277 0.8987,2-1|H 0.6997 1.0516 -0.8748,2-1|H -0.6895 -1.0272 -0.9142,3-1|H -0.6924 -1.0521 0.8591,3-1|H 1.7505 -1.1204 -0.8144,0-1|H -1.7609 1.1167 -0.829,1-1|H 3.1448 0.84 -0.8963,4-1|H 3.8834 -0.4856 0.0144,4-1|H 3.1384 0.8551 0.8877,4-1|H -3.1551 -0.8494 -0.8772,5-1|H -3.8833 0.4854 0.0285,5-1|H -3.1277 -0.846 0.9066,5-1',
  'methyl-[2-(methyleneamino)oxyethyl]amine|C4H10N2O|22887966|3d|17|16|O 1.2262 0.3674 0.0083|N -2.3536 -0.47 -3.0E-4|N 2.3748 -0.4345 -0.0106,0-1|C -1.1733 0.3512 0.0314,1-1|C 0.0909 -0.4884 0.0111,0-1,3-1|C -3.5726 0.339 -0.0266,1-1|C 3.4076 0.3353 -0.0132,2-2|H -1.1619 0.9896 0.9241,3-1|H -1.1513 1.0318 -0.8294,3-1|H 0.1147 -1.118 -0.8873,4-1|H 0.1315 -1.1377 0.8946,4-1|H -2.3746 -1.0835 0.8137,1-1|H -3.6042 0.9761 -0.9163,5-1|H -3.6557 0.9644 0.8681,5-1|H -4.4449 -0.3209 -0.0611,5-1|H 4.4176 -0.1023 -0.0273,6-1|H 3.3397 1.4364 -0.0019,6-1',
  'methyl-[[(E)-2-nitrosovinyl]amino]oxy-carbamic acid|C4H7N3O4|21405979|3d|18|17|O 0.6818 -0.4564 0.809|O 2.1713 1.7268 0.3566|O 3.7889 0.5389 -0.6837|O -4.8627 0.312 -0.5338|N 1.9171 -0.5298 0.1459,0-1|N -0.3635 -0.262 -0.0806,0-1|N -3.9389 0.1147 0.2612,3-2|C 2.2715 -1.8798 -0.2417,4-1|C 2.7054 0.562 -0.1082,1-1,2-2,4-1|C -1.627 -0.1681 0.391,5-1|C -2.7439 0.0417 -0.3158,6-1,9-2|H 2.2885 -2.5077 0.6536,7-1|H 3.2516 -1.9071 -0.7243,7-1|H 1.5167 -2.2612 -0.9349,7-1|H -0.1466 -0.1623 -1.064,5-1|H -1.6735 -0.2846 1.471,9-1|H -2.6696 0.1549 -1.3955,10-1|H 2.7518 2.4946 0.1672,1-1',
  'methyl-methylimino-oxido-ammonium|C2H6N2O|33184|3d|11|10|O 1.6966 0.45 2.0E-4|N 0.478 0.0714 -3.0E-4,0-1|N -0.5608 0.8076 -1.0E-4,1-2|C 0.1963 -1.3707 0,1-1|C -1.8101 0.0417 1.0E-4,2-1|H -0.2983 -1.6892 -0.92,3-1|H -0.2978 -1.6889 0.9203,3-1|H 1.1683 -1.8811 -2.0E-4,3-1|H -1.976 -0.5398 -0.9124,4-1|H -2.6238 0.7784 3.0E-4,4-1|H -1.9758 -0.5397 0.9128,4-1',
  'methyl-methylolimino-oxido-ammonium|C2H6N2O2|11554|3d|12|11|O 2.6254 -0.2615 -0.0024|O -1.1452 1.2919 -0.0011|N -0.9304 0.0341 1.0E-4,1-1|N 0.1963 -0.5589 0.0014,2-2|C 1.3423 0.3648 0.0026,0-1,3-1|C -2.0884 -0.8704 -7.0E-4,2-1|H 1.306 0.9992 0.896,4-1|H 1.303 1.006 -0.8857,4-1|H -2.0463 -1.4895 -0.9004,5-1|H -3.0079 -0.2795 -8.0E-4,5-1|H -2.0471 -1.4903 0.8986,5-1|H 3.2893 0.449 -9.0E-4,0-1',
  'methylamine|CH5N|6329|3d|7|6|N -0.7154 0 0|C 0.7154 0 0,0-1|H 1.1069 0.0916 1.0174,1-1|H 1.0996 0.8349 -0.593,1-1|H 1.0996 -0.9274 -0.4345,1-1|H -1.0625 0.8564 0.4294,0-1|H -1.0625 -0.7661 0.5753,0-1',
  'methylamino(propylamino)amine|C4H13N3|20239683|3d|20|19|N -0.0441 0.5036 0.0060|N -1.208 -0.3256 -5.0E-4,0-1|N -2.3871 0.4823 -0.0044,1-1|C 1.1318 -0.3559 0.0182,0-1|C 2.4044 0.4869 -0.0025,3-1|C 3.6482 -0.3883 -0.0118,4-1|C -3.5451 -0.403 -0.0050,2-1|H 1.1353 -0.9828 0.9192,3-1|H 1.1264 -1.0239 -0.8531,3-1|H 2.4167 1.1308 -0.8905,4-1|H 2.4348 1.1444 0.8749,4-1|H -0.0417 1.077 -0.8368,0-1|H 3.688 -1.0235 0.8789,5-1|H 3.6677 -1.0336 -0.8959,5-1|H 4.5489 0.2336 -0.0258,5-1|H -1.2069 -0.8975 0.8448,1-1|H -2.3956 1.0466 -0.8532,2-1|H -3.5818 -1.0166 0.902,6-1|H -3.5539 -1.0602 -0.8819,6-1|H -4.4598 0.1978 -0.0291,6-1',
  'methylaminocarbamic acid|C2H6N2O2|18387133|3d|12|11|O -1.9329 -0.8658 0.1531|O -1.1569 1.263 0.12|N 1.3772 0.2293 -0.4744|N 0.2491 -0.5492 -0.2845,2-1|C 2.4126 -0.1382 0.4819,2-1|C -0.9491 0.061 0.0038,0-1,1-2,3-1|H 1.71 0.0425 -1.4197,2-1|H 0.3271 -1.5569 -0.3768,3-1|H 2.0792 0.0356 1.5105,4-1|H 3.3012 0.4778 0.3133,4-1|H 2.7044 -1.1887 0.3758,4-1|H -2.7974 -0.4506 0.3592,0-1',
  'methylaminomethanetriol|C2H7NO3|9877341|3d|13|12|O 0.4829 1.0431 0.9783|O 0.4992 0.5628 -1.3099|O 1.5044 -0.891 0.1911|N -0.8435 -0.7609 0.1479|C 0.4058 0.0033 0.0015,0-1,1-1,2-1,3-1|C -2.0487 0.0426 -0.0088,3-1|H -0.8543 -1.1976 1.0692,3-1|H -2.1423 0.8156 0.7595,5-1|H -2.9249 -0.6085 0.0741,5-1|H -2.091 0.5139 -0.9958,5-1|H -0.2185 0.8856 1.6307,0-1|H 1.3495 1.0325 -1.3459,1-1|H 1.1246 -1.771 0.3512,2-1',
  'methylaminomethanol|C2H7NO|5246501|3d|11|10|O -1.8209 -0.1402 0.0014|N 0.53 -0.4979 -0.0014|C -0.5439 0.4886 -0.0014,0-1,1-1|C 1.8348 0.1495 0.0014,1-1|H -0.4847 1.1277 0.8862,2-1|H -0.4871 1.1158 -0.8973,2-1|H 0.4429 -1.0844 0.8278,1-1|H 1.9714 0.7687 -0.8912,3-1|H 2.6199 -0.6129 -0.0039,3-1|H 1.9737 0.7699 0.8928,3-1|H -2.4875 0.5678 -0.0010,0-1',
  'methylaminomethoxymethanol|C3H9NO2|20653366|3d|15|14|O -0.6313 -0.7072 -0.1908|O -2.4803 0.7774 -0.2702|N 1.7125 -0.3288 -0.3327|C 0.4537 0.0984 0.2746,0-1,2-1|C 2.8235 0.4895 0.1339,2-1|C -1.878 -0.3292 0.3852,0-1,1-1|H 0.2485 1.1427 0.0118,3-1|H 0.5178 0.0084 1.3656,3-1|H 1.8849 -1.3033 -0.0881,2-1|H 2.6814 1.541 -0.1359,4-1|H 3.7499 0.1504 -0.3401,4-1|H 2.9521 0.4119 1.2184,4-1|H -2.5583 -1.1835 0.3072,5-1|H -1.7647 -0.0958 1.4495,5-1|H -2.9759 0.4267 -1.0296,1-1',
  'methylaminomethylurea|C3H9N3O|21719032|3d|16|15|O 1.8256 -1.2723 -0.0074|N -2.0561 0.5354 -0.0172|N 0.2958 0.4748 0.0088|N 2.5527 0.9071 5.0E-4|C -0.8979 -0.3434 0.0114,1-1,2-1|C -3.2931 -0.233 0.0044,1-1|C 1.573 -0.0686 -5.0E-4,0-2,2-1,3-1|H -0.8769 -0.9662 0.9127,4-1|H -0.8611 -0.9929 -0.87,4-1|H -2.0289 1.1508 0.7951,1-1|H 0.1904 1.4843 0.0166,2-1|H -3.3669 -0.8888 -0.8692,5-1|H -4.1474 0.4504 -0.0238,5-1|H -3.3749 -0.8372 0.9139,5-1|H 2.321 1.8946 0.0063,3-1|H 3.5373 0.6629 -0.0052,3-1',
  'methylaminourea|C2H7N3O|3330102|3d|13|12|O 1.1241 1.2754 0.1185|N -1.3843 0.2236 -0.4724|N -0.2541 -0.5545 -0.2879,1-1|N 1.9782 -0.8551 0.1543|C -2.4172 -0.1519 0.4837,1-1|C 0.9534 0.0624 0.0037,0-2,2-1,3-1|H -1.7182 0.0408 -1.4181,1-1|H -0.3299 -1.5607 -0.3959,2-1|H -2.0823 0.017 1.5127,4-1|H -2.7066 -1.2024 0.3721,4-1|H -3.3076 0.4629 0.3201,4-1|H 2.9236 -0.5569 0.3694,3-1|H 1.8177 -1.8519 0.0563,3-1',
  'methylazoamine|CH5N3|20239677|3d|9|8|N -0.3995 -0.4459 1.0E-4|N 0.4679 0.4477 1.0E-4,0-2|N 1.6826 -0.1138 -1.0E-4,1-1|C -1.7511 0.112 -1.0E-4,0-1|H -1.9245 0.7218 -0.8931,3-1|H -1.9247 0.7224 0.8924,3-1|H -2.4788 -0.7046 0,3-1|H 1.7519 -1.1239 2.0E-4,2-1|H 2.4957 0.4894 4.0E-4,2-1',
  'methylazomethanol|C2H6N2O|182247|3d|11|10|O -1.9552 0.66 -0.1451|N 0.1494 -0.6208 -0.2186|N 0.8315 0.2906 0.292,1-2|C -1.2586 -0.5378 0.1873,0-1,1-1|C 2.2329 0.2081 -0.1156,2-1|H -1.7984 -1.3625 -0.2884,3-1|H -1.3441 -0.6879 1.27,3-1|H 2.6799 -0.7396 0.2026,4-1|H 2.7938 1.0222 0.3526,4-1|H 2.3329 0.307 -1.2016,4-1|H -1.4061 1.3966 0.1729,0-1',
  'methylazomethylamine|C2H7N3|12499468|3d|12|11|N 2.3477 0.3547 0.0064|N -0.0863 0.2811 -0.0088|N -1.0912 -0.4587 0.0060,1-2|C 1.1606 -0.4932 -0.0051,0-1,1-1|C -2.3308 0.316 0.0014,2-1|H 1.1979 -1.138 -0.8911,3-1|H 1.1904 -1.1385 0.8806,3-1|H 2.357 0.9276 -0.8363,0-1|H 3.1811 -0.2304 -0.0373,0-1|H -2.4046 0.9344 -0.8994,4-1|H -2.3961 0.9585 0.8859,4-1|H -3.1844 -0.3679 0.0148,4-1',
  'methylborane|CH5B|5326078|2d|7|6|C 3.403 0.56|B 2.5369 0.06,0-1|H 3.713 0.0231,0-1|H 3.9399 0.87,0-1|H 3.093 1.0969,0-1|H 2.0 0.37,1-1|H 2.5369 -0.56,1-1',
  'methylboron|CH3B|10867094|2d|5|4|C 2.0 0|B 3.0 0,0-1|H 2.0 0.62,0-1|H 1.38 0,0-1|H 2.0 -0.62,0-1',
  'methylcarbamic acid|C2H5NO2|30536|3d|10|9|O 1.5425 -0.7934 0|O 0.6499 1.2895 0|N -0.6987 -0.6091 0|C -1.9898 0.0386 0,2-1|C 0.496 0.0744 0,0-1,1-2,2-1|H -0.6717 -1.6242 0,2-1|H -2.5337 -0.2846 -0.8908,3-1|H -1.8885 1.1264 -9.0E-4,3-1|H -2.5329 -0.2832 0.8919,3-1|H 2.4048 -0.3256 1.0E-4,0-1',
  'methylcarbamoylcarbamic acid|C3H6N2O3|14016420|3d|14|13|O -0.8403 -1.3623 0|O 2.6325 1.0385 -2.0E-4|O 1.9877 -1.1345 -1.0E-4|N -1.8806 0.7138 0|N 0.4205 0.5985 2.0E-4|C -0.7747 -0.1339 1.0E-4,0-2,3-1,4-1|C -3.2394 0.2251 -1.0E-4,3-1|C 1.6942 0.0547 1.0E-4,1-1,2-2,4-1|H -1.7291 1.7167 -0.0438,3-1|H 0.3509 1.6121 8.0E-4,4-1|H -3.8669 0.947 0.5275,6-1|H -3.2988 -0.7506 0.4885,6-1|H -3.5726 0.1372 -1.0373,6-1|H 3.5434 0.6744 -5.0E-4,1-1',
  'methylcyanamide|C2H4N2|119415|3d|8|7|N -0.6252 0.5278 -1.0E-4|N 1.757 -0.2484 -1.0E-4|C -1.7854 -0.3891 0,0-1|C 0.6536 0.1098 2.0E-4,0-1,1-3|H -2.6523 0.1274 0.421,2-1|H -1.5774 -1.2803 0.5989,2-1|H -2.0186 -0.6866 -1.0262,2-1|H -0.8633 1.4563 -0.3749,0-1',
  'methyldiazene|CH4N2|123421|3d|7|6|N 0.1023 -0.5 0|N 1.0698 0.2842 0,0-2|C -1.1721 0.2158 0,0-1|H -1.2715 0.8423 0.8927,2-1|H -1.9928 -0.5076 0,2-1|H -1.2715 0.8423 -0.8927,2-1|H 1.9626 -0.2214 0,1-1',
  'methylene(oxido)oxonium|CH2O2|10630437|3d|5|4|O -0.0656 -0.4981 0|O 1.1734 0.2276 0,0-1|C -1.1078 0.2705 0,0-2|H -2.1273 -0.152 -1.0E-4,2-1|H -1.0779 1.3761 0,2-1',
  'methylene(phosphino)phosphine|CH4P2|21341036|3d|7|6|P 1.6053 0.2941 0|P -0.2673 -0.8085 0,0-1|C -1.3379 0.5144 0,1-2|H 2.4077 -0.6717 0.6521,0-1|H 1.3815 1.0791 1.1559,0-1|H -2.421 0.3205 1.0E-4,2-1|H -1.0082 1.5643 -2.0E-4,2-1',
  'methylene(prop-1-enyl)amine|C4H7N|20770478|3d|12|11|N 1.2473 -0.4307 0|C -2.449 0.2878 0|C -1.1307 -0.4123 0,1-1|C 0.0492 0.2201 0,0-1,2-2|C 2.2832 0.3351 0,0-2|H -1.1549 -1.4991 1.0E-4,2-1|H -3.0224 0.0018 0.8871,1-1|H -2.342 1.3771 -1.0E-4,1-1|H -3.0225 0.0016 -0.8869,1-1|H 0.053 1.3082 -2.0E-4,3-1|H 3.2871 -0.1187 0,4-1|H 2.2476 1.4391 1.0E-4,4-1',
  'methylene(propoxy)amine|C4H9NO|23446888|3d|15|14|O 0.6669 0.3821 3.0E-4|N 1.7633 -0.4906 -0.0010,0-1|C -1.722 0.532 -0.0038|C -0.5196 -0.3995 -0.0051,0-1,2-1|C -3.0314 -0.2361 0.0060,2-1|C 2.8429 0.2122 0.0037,1-2|H -1.6732 1.1946 0.8686,2-1|H -1.6808 1.1871 -0.8822,2-1|H -0.5362 -1.0405 0.8845,3-1|H -0.5334 -1.0344 -0.8991,3-1|H -3.1172 -0.8764 -0.8777,4-1|H -3.1095 -0.8673 0.8969,4-1|H -3.8781 0.4575 0.0062,4-1|H 3.8232 -0.2886 0.0036,5-1|H 2.8445 1.3154 0.0080,5-1',
  'methylene(propyl)amine|C4H9N|12355447|3d|14|13|N -0.9628 0.3031 -0.2787|C 1.3221 -0.5664 -0.2464|C -0.1007 -0.7459 0.2682,0-1,1-1|C 1.9264 0.7711 0.1571,1-1|C -2.185 0.238 0.0999,0-2|H 1.9494 -1.3761 0.1435,1-1|H 1.3338 -0.6455 -1.34,1-1|H -0.4669 -1.7331 -0.0389,2-1|H -0.1021 -0.7075 1.3646,2-1|H 2.9643 0.8328 -0.1855,3-1|H 1.3794 1.6097 -0.2849,3-1|H 1.9216 0.8909 1.2452,3-1|H -2.913 0.9828 -0.2571,4-1|H -2.5669 -0.5407 0.7816,4-1',
  'methylene(vinyl)amine|C3H5N|37987|3d|9|8|N -0.5855 -0.4482 0|C 0.5173 0.3542 0,0-1|C 1.7807 -0.0815 0,1-2|C -1.7125 0.1755 0,0-2|H 0.3692 1.4325 1.0E-4,1-1|H 2.6071 0.6207 1.0E-4,2-1|H 2.0105 -1.1415 0,2-1|H -2.6484 -0.4057 0,3-1|H -1.822 1.2747 0,3-1',
  'methylene(vinyloxy)amine|C3H5NO|23390414|3d|10|9|O 0.0474 -0.4111 0|N 1.1401 0.4652 0,0-1|C -1.0857 0.335 0,0-1|C -2.3261 -0.1578 0,2-2|C 2.2243 -0.2312 0,1-2|H -0.9295 1.4065 -1.0E-4,2-1|H -3.184 0.5051 0,3-1|H -2.5024 -1.2277 0,3-1|H 3.2015 0.2756 -1.0E-4,4-1|H 2.2324 -1.3345 -1.0E-4,4-1',
  'methylene-(methyleneamino)amine|C2H4N2|136329|3d|8|7|N 0.5202 0.4609 0|N -0.5202 -0.4609 0,0-1|C 1.6576 -0.1446 0,0-2|C -1.6576 0.1446 0,1-2|H 2.5891 0.4424 1.0E-4,2-1|H 1.7611 -1.2436 0,2-1|H -2.5891 -0.4423 0,3-1|H -1.7611 1.2436 0,3-1',
  'methylene-(methyleneamino)oxy-amine|C2H4N2O|22146387|3d|9|8|O 0 0.3289 0|N 1.1485 -0.4679 0,0-1|N -1.1485 -0.468 0,0-1|C 2.18 0.3035 0,1-2|C -2.1799 0.3035 0,2-2|H 3.1909 -0.1325 0,3-1|H 2.1102 1.4045 -1.0E-4,3-1|H -3.1908 -0.1323 -1.0E-4,4-1|H -2.11 1.4046 1.0E-4,4-1',
  'methylene-[(methyleneamino)methyl]amine|C3H6N2|22889987|3d|11|10|N -1.1958 0.4393 -3.0E-4|N 1.1959 0.4394 -4.0E-4|C 0 -0.4106 -0.0027,0-1,1-1|C -2.2903 -0.234 0.0017,0-2|C 2.2902 -0.234 0.0017,1-2|H 0 -1.044 -0.8996,2-1|H 0 -1.0495 0.8903,2-1|H -3.2574 0.2923 0.0036,3-1|H -2.3261 -1.3367 0.0015,3-1|H 3.2574 0.2922 0.0036,4-1|H 2.326 -1.3368 0.0016,4-1',
  'methylene-[1-(methyleneamino)ethyl]amine|C4H8N2|23553742|3d|14|13|N 1.0033 -0.5002 0.4642|N -1.3354 0.0799 0.3433|C -0.0058 0.2951 -0.2478,0-1,1-1|C 0.3355 1.7727 -0.0705,2-1|C 2.0277 -0.8195 -0.2407,0-2|C -2.0254 -0.8281 -0.2484,1-2|H -0.0152 0.0719 -1.3243,2-1|H 0.3625 2.0491 0.9898,3-1|H 1.315 2.0068 -0.5008,3-1|H -0.4122 2.4055 -0.5605,3-1|H 2.8356 -1.4172 0.2092,4-1|H 2.1609 -0.5259 -1.2956,4-1|H -3.0379 -1.0651 0.1135,5-1|H -1.664 -1.408 -1.1143,5-1',
  'methylene-[2-(methyleneamino)ethyl]amine|C4H8N2|12075202|3d|14|13|N 1.4074 0.3716 -0.2577|N -1.4073 0.3714 0.2576|C 0.7186 -0.8197 0.2451,0-1|C -0.7186 -0.8196 -0.2452,1-1,2-1|C 2.6428 0.4481 0.0706,0-2|C -2.6429 0.4482 -0.0705,1-2|H 0.7333 -0.8244 1.3422,2-1|H 1.2195 -1.7278 -0.1113,2-1|H -0.7334 -0.8243 -1.3423,3-1|H -1.2195 -1.7279 0.1111,3-1|H 3.2486 1.3064 -0.2586,4-1|H 3.1556 -0.314 0.6816,4-1|H -3.2485 1.3066 0.2589,5-1|H -3.1557 -0.3137 -0.6815,5-1',
  'methyleneamine|CH3N|123139|3d|5|4|N 0.6433 0 0|C -0.6433 0 0,0-2|H -1.2057 0.9431 0.0699,1-1|H -1.218 -0.9366 -0.0694,1-1|H 0.9846 -0.9649 -0.0715,0-1',
  'methyleneboranylboron|CH2B2|20707209|2d|5|4|C 2.5369 0.06|B 3.403 0.56,0-2|B 4.269 0.06,1-1|H 2.0 0.37,0-1|H 2.5369 -0.56,0-1',
  'methyleneboron|CH2B|18430468|2d|4|3|C 2.5369 0.06|B 3.403 0.56,0-2|H 2.0 0.37,0-1|H 2.5369 -0.56,0-1',
  'methylenecarbamic acid|C2H3NO2|20089992|3d|8|7|O -1.5018 0.7877 3.0E-4|O -0.6067 -1.2904 1.0E-4|N 0.7309 0.6279 -3.0E-4|C -0.4489 -0.0746 -4.0E-4,0-1,1-2,2-1|C 1.8266 -0.0506 3.0E-4,2-2|H 2.7917 0.4796 4.0E-4,4-1|H 1.8699 -1.1528 7.0E-4,4-1|H -2.361 0.3142 8.0E-4,0-1',
  'methylenecyanamide|C2H2N2|19609600|3d|6|5|N -0.6964 0.5184 0|N 1.6937 -0.2186 0|C -1.5806 -0.4188 0,0-2|C 0.5832 0.119 0,0-1,1-3|H -2.651 -0.1597 0,2-1|H -1.3297 -1.4943 0,2-1',
  'methylenephosphine|CH3P|143774|3d|5|4|P 0.8504 0 0|C -0.8504 0 0,0-2|H -1.4081 0.9344 -0.1563,1-1|H -1.412 -0.9322 0.1559,1-1|H 1.0035 -1.3955 0.2334,0-1',
  'methylenephosphinous acid|CH3OP|20871361|3d|6|5|P -0.0256 0.7501 0|O -1.2364 -0.3865 0,0-1|C 1.262 -0.3635 0,0-2|H 2.2993 0.0015 1.0E-4,2-1|H 1.0914 -1.4504 0,2-1|H -2.1149 0.05 2.0E-4,1-1',
  'methylenesilane|CH4Si|521017|3d|6|5|Si -0.9043 0 0|C 0.9043 0 0,0-2|H -1.4329 -0.7698 -1.1547,0-1|H -1.4319 -0.5983 1.2525,0-1|H 1.445 0.5185 0.7816,1-1|H 1.4454 -0.5193 -0.7808,1-1',
  'methylenesilicon|CH2Si|6327536|2d|4|3|Si 3.403 0.56|C 2.5369 0.06,0-2|H 2.0 0.37,1-1|H 2.5369 -0.56,1-1',
  'methyleneurea|C2H4N2O|93187|3d|9|8|O -0.565 -1.2951 2.0E-4|N -1.553 0.7565 1.0E-4|N 0.7327 0.6388 2.0E-4|C -0.4488 -0.0696 -4.0E-4,0-2,1-1,2-1|C 1.8341 -0.0306 -1.0E-4,2-2|H -2.4947 0.3791 3.0E-4,1-1|H -1.4569 1.7664 3.0E-4,1-1|H 2.7945 0.5083 4.0E-4,4-1|H 1.888 -1.1322 -7.0E-4,4-1',
  'methylhydrazine|CH6N2|6061|3d|9|8|N 0.0143 -0.5628 0|N 1.1618 0.2866 0,0-1|C -1.1761 0.2762 0,0-1|H -2.0675 -0.3592 -0.0042,2-1|H -1.2205 0.9073 -0.8946,2-1|H -1.2255 0.9142 0.8896,2-1|H 0.0248 -1.1395 0.8406,0-1|H 1.2243 0.7734 0.8939,1-1|H 1.9986 -0.2922 -0.061,1-1',
  'methylidyne(methylidynesilyl)silane|C2H2Si2|20828125|3d|6|5|Si 0.9519 0.6379 0.0028|Si -0.9521 -0.6381 0.0028,0-1|C 2.1548 -0.2818 -0.0028,0-3|C -2.1547 0.282 -0.0028,1-3|H 3.002 -0.9273 -0.0068,2-1|H -3.0017 0.9277 -0.0067,3-1',
  'methylidynephosphine|CHP|138843|3d|3|2|P -0.7426 0 0|C 0.7426 0 0,0-3|H 1.8076 0 0,1-1',
  'methylidynesilane|CH2Si|5148051|3d|4|3|Si -0.757 0 0|C 0.757 0 0,0-3|H -1.2837 0.7326 -1.1794,0-1|H 1.822 2.0E-4 -4.0E-4,1-1',
  'methylidynesilylmethylsilicon|C2H3Si2|20828126|2d|7|6|Si 3.403 0.155|Si 5.135 0.155|C 4.269 0.655,0-1,1-1|C 2.5369 -0.345,0-3|H 4.6675 1.13,2-1|H 3.8705 1.13,2-1|H 2.0 -0.655,3-1',
  'methylimino-methylol-oxido-ammonium|C2H6N2O2|9834005|3d|12|11|O -2.1472 0.6461 -0.3719|O 0.5617 -1.4783 -0.2094|N 0.0852 -0.337 0.1046,1-1|N 0.715 0.7667 0.1879,2-2|C -1.3562 -0.2391 0.4124,0-1,2-1|C 2.1414 0.6416 -0.1237,3-1|H -1.787 -1.2412 0.3165,4-1|H -1.4402 0.0581 1.4637,4-1|H 2.2974 0.2956 -1.151,5-1|H 2.6458 -0.0338 0.5756,5-1|H 2.6109 1.6258 -0.0307,5-1|H -1.6789 1.4979 -0.3856,0-1',
  'methylol(oxido)ammonium|CH5NO2|18752819|3d|9|8|O -1.4589 -0.5343 0.1281|O 1.4022 -0.5618 -0.133|N 0.7184 0.5316 0.2728,1-1|C -0.6618 0.5645 -0.268,0-1,2-1|H -0.5687 0.5973 -1.3574,3-1|H -1.1013 1.4934 0.1042,3-1|H 0.6434 0.5881 1.3065,2-1|H 1.1838 1.4156 -0.0097,2-1|H -0.9419 -1.3364 -0.0573,0-1',
  'methylolcarbamic acid|C2H5NO3|18004721|3d|11|10|O 2.2096 -0.1457 -0.6167|O -1.9889 0.6988 -0.2897|O -0.9929 -1.3016 0.0924|N 0.2015 0.6915 0.225|C 1.49 0.138 0.5705,0-1,3-1|C -0.9192 -0.081 0.0185,1-1,2-2,3-1|H 2.0354 0.8808 1.1585,4-1|H 1.3623 -0.7835 1.1456,4-1|H 0.1221 1.6975 0.1124,3-1|H 3.0736 -0.5018 -0.3483,0-1|H -2.7985 0.1655 -0.4398,1-1',
  'methylolcyanamide|C2H4N2O|171010|3d|9|8|O 2.3464 -0.1437 -0.2405|N 0.058 -0.443 0.2161|N -2.3422 0.1692 -0.1588|C 1.1682 0.5306 0.169,0-1,1-1|C -1.2304 -0.1132 0.0143,1-1,2-3|H 1.3342 0.9522 1.1641,3-1|H 0.9574 1.3383 -0.5383,3-1|H 0.2981 -1.2792 0.7656,1-1|H 2.1199 -0.6374 -1.0468,0-1',
  'methyloloxymethanol|C2H6O3|13798166|3d|11|10|O 0.0010 0.9612 0.0107|O 1.6895 -0.6679 0.3479|O -1.7029 -0.6455 -0.3649|C 1.0406 0.1886 -0.5813,0-1,1-1|C -1.0282 0.1635 0.5876,0-1,2-1|H 1.7808 0.8746 -1.0054,3-1|H 0.6423 -0.4153 -1.403,3-1|H -1.765 0.8469 1.0193,4-1|H -0.638 -0.4579 1.4013,4-1|H 2.3788 -0.1427 0.7884,1-1|H -1.2369 -1.4979 -0.4015,2-1',
  'methyloloxymethoxymethanol|C3H8O4|23546610|3d|15|14|O 0.6619 0.1416 -0.735|O -1.0725 -0.9038 0.545|O 2.8158 0.0274 0.2524|O -1.8353 1.2787 0.023|C 0.0188 -1.0761 -0.3591,0-1,1-1|C 1.5364 0.6439 0.2706,0-1,2-1|C -2.1251 -0.1117 0.0031,1-1,3-1|H -0.348 -1.5598 -1.2712,4-1|H 0.7422 -1.7607 0.0979,4-1|H 1.6708 1.7164 0.0967,5-1|H 1.0968 0.524 1.2667,5-1|H -3.0242 -0.2846 0.6029,6-1|H -2.3491 -0.4159 -1.0251,6-1|H 3.3538 0.5014 -0.4041,2-1|H -2.078 1.6098 0.9043,3-1',
  'methyloloxyurea|C2H6N2O3|20520684|3d|13|12|O 0.838 -0.277 0.0103|O 3.1796 -0.268 -0.0162|O -1.6629 -1.2948 0.0013|N -0.289 0.5649 0.0019,0-1|N -2.5649 0.815 -0.0086|C 2.0065 0.5345 0.0115,0-1,1-1|C -1.5073 -0.0745 -2.0E-4,2-2,3-1,4-1|H 2.0189 1.1642 -0.8846,5-1|H 2.0346 1.1712 0.9031,5-1|H -0.1517 1.5693 0.0013,3-1|H -2.4141 1.8182 -0.01,4-1|H -3.526 0.4903 -0.0123,4-1|H 3.383 -0.5083 0.9037,1-1',
  'methylolperoxymethanol|C2H6O4|28258|3d|12|11|O 0.5982 0.4167 0|O -0.5982 -0.4165 0,0-1|O 2.9309 0.1992 0|O -2.9308 -0.1995 0|C 1.6909 -0.4929 0,0-1,2-1|C -1.691 0.4929 0,1-1,3-1|H 1.6485 -1.1058 -0.9056,4-1|H 1.6432 -1.1444 0.8791,4-1|H -1.6434 1.1444 -0.8792,5-1|H -1.6487 1.1059 0.9057,5-1|H 3.1443 0.4038 0.9262,2-1|H -3.144 -0.4042 -0.9262,3-1',
  'methylolphosphinomethanol|C2H7O2P|11376976|3d|12|11|P -0.0021 -1.3158 0.0052|O 1.7996 0.7881 0.3996|O -1.8112 0.7693 -0.414|C 1.2962 -0.1309 -0.5651,0-1,1-1|C -1.2826 -0.1107 0.5743,0-1,2-1|H -0.5607 -1.6386 -1.2541,0-1|H 2.1448 -0.6993 -0.9586,3-1|H 0.8969 0.4625 -1.3935,3-1|H -0.8815 0.5008 1.3882,4-1|H -2.1261 -0.6762 0.983,4-1|H 2.0343 0.2648 1.1846,1-1|H -2.0578 0.2167 -1.1749,2-1',
  'methylolurea|C2H6N2O2|13842|3d|12|11|O 2.2169 0.1217 -0.6231|O -0.9633 1.3089 0.0859|N 0.2073 -0.6935 0.2351|N -2.0303 -0.6904 -0.2868|C 1.4938 -0.1282 0.5696,0-1,2-1|C -0.9244 0.0815 0.0193,1-2,2-1,3-1|H 2.0428 -0.8472 1.1833,4-1|H 1.371 0.8106 1.1163,4-1|H 0.137 -1.7003 0.125,2-1|H -2.9328 -0.2655 -0.4713,3-1|H -1.9767 -1.7022 -0.3361,3-1|H 2.1681 -0.6903 -1.1553,0-1',
  'methyloximino-[1-[methyloximino(oxido)ammonio]ethyl]-oxido-ammonium|C4H10N4O4|1925925|3d|22|21|O 1.4527 -1.0518 1.1231|O -1.4513 -1.0482 1.1273|O 3.1327 0.6398 0.3873|O -3.1338 0.639 0.3874|N 1.2435 -0.3816 0.0553,0-1|N -1.2445 -0.3829 0.0557,1-1|N 2.0057 0.5102 -0.4396,2-1,4-2|N -2.0078 0.507 -0.4407,3-1,5-2|C -1.0E-4 -0.6258 -0.7197,4-1,5-1|C 0.0049 -2.0734 -1.1915,8-1|C 3.9764 1.6352 -0.1713,2-1|C -3.9784 1.6325 -0.1734,3-1|H -7.0E-4 0.041 -1.5919,8-1|H 0.8929 -2.2807 -1.7987,9-1|H -0.8798 -2.2848 -1.8021,9-1|H 0.0045 -2.7822 -0.3559,9-1|H 4.8568 1.7418 0.4678,10-1|H 3.4546 2.5964 -0.2137,10-1|H 4.303 1.3391 -1.173,10-1|H -3.4569 2.5936 -0.2196,11-1|H -4.8581 1.7409 0.4665,11-1|H -4.3063 1.3328 -1.1737,11-1',
  'methyloximino-[[methyloximino(oxido)ammonio]methyl]-oxido-ammonium|C3H8N4O4|596207|3d|19|18|O 2.8504 0.5847 -0.373|O -2.85 0.5852 -0.3734|O 1.701 -1.6283 -0.5822|O -1.7012 -1.6285 -0.582|N 1.2271 -0.7385 0.201,2-1|N -1.2275 -0.7387 0.2012,3-1|N 1.6967 0.425 0.4106,0-1,4-2|N -1.697 0.4247 0.4109,1-1,5-2|C 0 -1.0549 0.9545,4-1,5-1|C 3.3681 1.8845 -0.1338,0-1|C -3.3676 1.8849 -0.1338,1-1|H 0 -0.5088 1.9045,8-1|H 0 -2.1277 1.1761,8-1|H 3.6369 1.999 0.9209,9-1|H 2.6352 2.6449 -0.4208,9-1|H 4.2672 2.0166 -0.7414,9-1|H -3.637 1.9988 0.9209,10-1|H -4.2662 2.0177 -0.742,10-1|H -2.6341 2.6453 -0.4198,10-1',
  'methyloximinomethylenecarbamic acid|C3H4N2O3|23213062|3d|12|11|O 1.859 -0.5058 0|O -2.9822 0 1.0E-4|O -1.1955 -1.39 0|N 1.3997 0.8178 0,0-1|N -0.9448 0.9372 0|C 3.2793 -0.4835 1.0E-4,0-1|C -1.643 -0.2475 0,1-1,2-2,4-1|C 0.2275 0.8718 0,3-2,4-2|H 3.6416 -1.5149 1.0E-4,5-1|H 3.6519 0.02 0.8975,5-1|H 3.6519 0.02 -0.8974,5-1|H -3.506 -0.8295 1.0E-4,1-1',
  'methylperoxy(propyl)amine|C4H11NO2|21527471|3d|18|17|O 0.9676 0.2373 0.4229|O 2.2287 0.1467 -0.2966,0-1|N 0.0794 1.1897 -0.2198,0-1|C -1.7177 -0.4681 -0.3745|C -1.2482 0.8349 0.2676,2-1,3-1|C -3.1109 -0.8496 0.1017,3-1|C 2.8011 -1.0909 0.0987,1-1|H -1.7296 -0.3661 -1.4665,3-1|H -1.0315 -1.2891 -0.1349,3-1|H -1.2545 0.7562 1.3618,4-1|H -1.9411 1.6411 7.0E-4,4-1|H -3.1283 -0.9952 1.1865,5-1|H -3.8391 -0.073 -0.1531,5-1|H -3.4308 -1.7832 -0.3715,5-1|H 0.374 2.0519 0.2376,2-1|H 3.7572 -1.2132 -0.4165,6-1|H 2.1395 -1.9164 -0.1794,6-1|H 2.976 -1.0961 1.1784,6-1',
  'methylperoxyacetylene|C3H4O2|22943557|3d|9|8|O -0.9727 0.4941 -0.1882|O -0.1049 -0.6699 -0.0896,0-1|C -2.2668 0.035 0.1788,0-1|C 1.1198 -0.1599 0.0067,1-1|C 2.2246 0.3006 0.0923,3-3|H -2.9635 0.8751 0.1203,2-1|H -2.2533 -0.3451 1.2044,2-1|H -2.5961 -0.7487 -0.5096,2-1|H 3.205 0.7095 0.1683,4-1',
  'methylperoxyethane|C3H8O2|14795133|3d|13|12|O 0.0119 -0.3582 0|O 1.1766 0.5188 0,0-1|C -1.1121 0.5099 0,0-1|C -2.3772 -0.3214 0,2-1|C 2.3008 -0.3491 0,1-1|H -1.0804 1.1451 0.8918,2-1|H -1.0805 1.1452 -0.8917,2-1|H -3.2647 0.3176 -1.0E-4,3-1|H -2.4106 -0.9728 -0.8795,3-1|H -2.4106 -0.9728 0.8796,3-1|H 3.2095 0.258 1.0E-4,4-1|H 2.2917 -0.9753 -0.8968,4-1|H 2.2917 -0.9752 0.8969,4-1',
  'methylperoxyethylene|C3H6O2|19105674|3d|11|10|O 1.1354 -0.5285 -0.0827|O 0.021 0.4057 -0.1802,0-1|C 2.286 0.2761 0.1379,0-1|C -1.1001 -0.3209 0.0606,1-1|C -2.3423 0.1676 0.0644,3-2|H 3.1578 -0.378 0.2181,2-1|H 2.1771 0.8394 1.0691,2-1|H 2.4314 0.9611 -0.7024,2-1|H -0.9227 -1.3697 0.2593,3-1|H -3.1892 -0.4785 0.2661,4-1|H -2.5308 1.217 -0.1333,4-1',
  'methylperoxymethane|C2H6O2|136492|3d|10|9|O -0.5049 -0.5259 0|O 0.5049 0.526 0,0-1|C -1.7531 0.1514 0,0-1|C 1.7531 -0.1515 0,1-1|H -2.5533 -0.593 0,2-1|H -1.8442 0.7709 -0.8969,2-1|H -1.8443 0.771 0.8969,2-1|H 2.5534 0.5927 0,3-1|H 1.844 -0.7711 -0.8969,3-1|H 1.8441 -0.7712 0.8968,3-1',
  'methylperoxymethanol|C2H6O3|20589343|3d|11|10|O -0.0071 0.3646 -0.1676|O -1.1624 -0.5216 -0.0898,0-1|O 2.3251 0.2879 0.04|C 1.1205 -0.4626 0.0873,0-1,2-1|C -2.2761 0.3316 0.1302,1-1|H 1.1782 -1.239 -0.6819,3-1|H 1.0305 -0.9355 1.0711,3-1|H -3.1776 -0.2826 0.1972,4-1|H -2.3839 1.0311 -0.7038,4-1|H -2.1495 0.8802 1.068,4-1|H 2.4536 0.6782 0.9211,2-1',
  'methylperoxyperoxymethane|C2H6O4|22227462|3d|12|11|O 1.4404 0.4727 -0.5256|O -1.4405 -0.4721 -0.526|O 0.433 0.5828 0.5172,0-1|O -0.4329 -0.5835 0.5168,1-1,2-1|C 2.4393 -0.3824 0.0086,0-1|C -2.4393 0.3825 0.0090,1-1|H 3.2753 -0.4185 -0.6947,4-1|H 2.0474 -1.3953 0.137,4-1|H 2.8019 0.0064 0.9649,4-1|H -3.2753 0.4194 -0.6943,5-1|H -2.0474 1.3952 0.1386,5-1|H -2.8021 -0.0073 0.9649,5-1',
  'methylphosphine|CH5P|68973|3d|7|6|P -0.9172 0 0|C 0.9172 0 0,0-1|H 1.3018 -0.242 0.9946,1-1|H 1.2999 0.9829 -0.2882,1-1|H 1.2999 -0.7406 -0.7076,1-1|H -1.1004 0.7976 1.1543,0-1|H -1.1005 -1.2387 0.659,0-1',
  'methylphosphinic acid|CH5O2P|3396560|3d|9|8|P 0.1297 0.0369 -0.4559|O 0.2013 -1.4728 0.1471,0-1|O 1.1745 0.9155 0.1844,0-2|C -1.5054 0.5205 0.1243,0-1|H 0.1572 -0.199 -1.8467,0-1|H -1.7463 1.5237 -0.2371,3-1|H -2.2598 -0.176 -0.2513,3-1|H -1.5391 0.5215 1.2171,3-1|H 1.0076 -2.0066 -0.0178,1-1',
  'methylphosphinoformic acid methyl ester|C3H7O2P|21707301|3d|13|12|P -1.5993 -0.4582 -0.5804|O 0.8412 0.7323 -0.3033|O 0.61 -1.4579 0.3969|C -2.2338 0.8907 0.4886,0-1|C 0.1635 -0.4281 -0.0877,0-1,1-1,2-2|C 2.2184 0.7213 0.0859,1-1|H -2.0221 -1.5864 0.1616,0-1|H -1.9303 0.7447 1.5294,3-1|H -3.3267 0.9156 0.4542,3-1|H -1.8609 1.8622 0.1519,3-1|H 2.643 1.7034 -0.1386,5-1|H 2.7665 -0.0365 -0.482,5-1|H 2.3066 0.538 1.1611,5-1',
  'methylphosphinoformic acid phosphinomethyl ester|C3H8O2P2|20687690|3d|15|14|P 2.1816 -0.0503 0.6082|P -3.2429 -0.8428 0.0538|O -0.5182 -0.2295 0.2571|O 0.5334 1.7325 -0.3624|C -1.7941 0.3008 -0.1491,1-1,2-1|C 0.5495 0.5976 0.0915,0-1,2-1,3-2|C 2.2907 -1.5084 -0.4992,0-1|H -1.9991 1.2024 0.4389,4-1|H -1.7361 0.578 -1.2078,4-1|H 3.0154 0.8566 -0.088,0-1|H 3.293 -1.9435 -0.4511,6-1|H 2.0909 -1.2302 -1.5382,6-1|H 1.5717 -2.2773 -0.202,6-1|H -4.1737 -0.0833 -0.6941,1-1|H -2.9145 -1.7308 -0.9978,1-1',
  'methylphosphinoformic acid|C2H5O2P|20695701|3d|10|9|P -0.9461 0.6812 -0.6312|O 0.8889 -1.2942 -0.1747|O 1.4614 0.8398 0.3936|C -2.065 -0.2632 0.4731,0-1|C 0.6608 0.0364 -0.0608,0-1,1-1,2-2|H -0.9383 1.9321 0.0299,0-1|H -3.0874 0.1155 0.3862,3-1|H -1.757 -0.1714 1.5188,3-1|H -2.0718 -1.3238 0.2057,3-1|H 1.7784 -1.5433 0.1554,1-1',
  'methylphosphinomethanol|C2H7OP|21431853|3d|11|10|P -0.8102 0.8514 0.2739|O 1.5752 -0.5983 0.2287|C 0.877 0.483 -0.3825,0-1,1-1|C -1.642 -0.7361 -0.1201,0-1|H 0.8098 0.2825 -1.4567,2-1|H 1.4903 1.38 -0.2488,2-1|H -0.5461 0.6174 1.6441,0-1|H -1.7558 -0.8542 -1.2014,3-1|H -2.6376 -0.7606 0.332,3-1|H -1.0755 -1.5893 0.2638,3-1|H 2.4406 -0.6632 -0.2101,1-1',
  'methylphosphinous acid|CH5OP|19601275|3d|8|7|P 0.1251 -0.7401 0|O 1.2503 0.4229 0,0-1|C -1.3754 0.3171 0,0-1|H -1.4801 0.8368 0.9567,2-1|H -2.2683 -0.2947 -0.1567,2-1|H -1.3308 1.065 -0.797,2-1|H 0.1379 -1.0527 -1.3801,0-1|H 1.1541 1.0021 -0.7861,1-1',
  'methylphosphonous acid|CH5O2P|77879|3d|9|8|P 0.0856 0 0.6105|O 0.7446 -1.223 -0.2185,0-1|O 0.7443 1.2232 -0.2185,0-1|C -1.5745 -1.0E-4 -0.1735,0-1|H -1.502 -1.0E-4 -1.2653,3-1|H -2.1397 0.8853 0.1318,3-1|H -2.1396 -0.8857 0.1317,3-1|H 1.7086 -1.2739 -0.0442,1-1|H 1.7083 1.2742 -0.0444,2-1',
  'methylsilane|CH6Si|70434|3d|8|7|Si 0.9222 0 0|C -0.9222 0 0,0-1|H 1.4388 1.2916 0.5196,0-1|H 1.4388 -0.1958 -1.3783,0-1|H 1.4388 -1.0957 0.8588,0-1|H -1.3179 0.803 -0.6294,1-1|H -1.3178 -0.9465 -0.3807,1-1|H -1.3178 0.1435 1.0102,1-1',
  'methylsilicon|CH3Si|6328649|2d|5|4|Si 2.0 0|C 3.0 0,0-1|H 3.0 -0.62,1-1|H 3.62 0,1-1|H 3.0 0.62,1-1',
  'methylurea|C2H6N2O|11719|3d|11|10|O 0.6048 1.3015 0|N -0.7003 -0.6238 1.0E-4|N 1.5921 -0.7711 -1.0E-4|C -1.9951 0.0172 -1.0E-4,1-1|C 0.4985 0.0762 1.0E-4,0-2,1-1,2-1|H -0.669 -1.6383 -0.0244,1-1|H -2.6211 -0.4748 0.748,3-1|H -2.4404 -0.1145 -0.9893,3-1|H -1.9092 1.0822 0.2277,3-1|H 1.4848 -1.7798 6.0E-4,2-1|H 2.5389 -0.4066 -2.0E-4,2-1',
  'molecular bromine|Br2|24408|3d|2|1|Br -1.146 0 0|Br 1.146 0 0,0-1',
  // 'butane|C4H9|137553|2d|13|12|C 2.866 -0.25|C 3.732 0.25,0-1|C 2.0 0.25,0-1|C 4.5981 -0.25,1-1|H 2.4675 -0.7249,0-1|H 3.2646 -0.7249,0-1|H 3.732 0.87,1-1|H 2.31 0.7869,2-1|H 1.4631 0.56,2-1|H 1.69 -0.2869,2-1|H 4.2881 -0.7869,3-1|H 5.135 -0.56,3-1|H 4.9081 0.2869,3-1',
  'n-butane|C4H10|7843|3d|14|13|C -0.563 0.516 0.0071|C 0.563 -0.5159 0.0071,0-1|C -1.9293 -0.1506 -0.0071,0-1|C 1.9294 0.1505 -0.0071,1-1|H -0.4724 1.1666 -0.8706,0-1|H -0.4825 1.1551 0.894,0-1|H 0.4825 -1.1551 0.894,1-1|H 0.4723 -1.1665 -0.8706,1-1|H -2.0542 -0.771 -0.9003,2-1|H -2.0651 -0.7856 0.8742,2-1|H -2.7203 0.606 -0.0058,2-1|H 2.0542 0.7709 -0.9003,3-1|H 2.7202 -0.6062 -0.0059,3-1|H 2.0652 0.7854 0.8743,3-1',
  'propane|C3H8|6334|3d|11|10|C 0 -0.5689 0|C -1.2571 0.2844 0,0-1|C 1.2571 0.2845 0,0-1|H 0 -1.2183 0.8824,0-1|H 0 -1.2183 -0.8824,0-1|H -1.2969 0.9244 0.8873,1-1|H -1.2967 0.9245 -0.8872,1-1|H -2.1475 -0.352 -1.0E-4,1-1|H 2.1475 -0.352 0,2-1|H 1.2968 0.9245 0.8872,2-1|H 1.2968 0.9245 -0.8872,2-1',
  'nitramide|H2N2O2|24534|3d|6|5|O 1.1075 0.6099 0|O -1.11 0.6054 0|N -2.0E-4 0.0689 0,0-1,1-2|N 0.0027 -1.2841 0,2-1|H -0.8357 -1.6122 -0.4703,3-1|H 0.8425 -1.6087 -0.4703,3-1',
  'nitramidocyanamide|CH2N4O2|20038971|3d|9|8|O -1.5015 1.2261 -0.1688|O -2.4653 -0.7623 -0.0282|N -0.2453 -0.5714 -0.0259|N -1.4902 -0.0054 -0.0882,0-1,1-2,2-1|N 0.7196 0.2166 0.571,2-1|N 3.0266 -0.1305 -0.3396|C 1.9561 0.0269 0.0797,4-1,5-3|H -0.3129 -1.4677 0.4524,2-1|H 0.5439 0.3078 1.5806,4-1',
  'nitric acid (1-cyano-1-methyl-ethyl) ester|C4H6N2O3|224702|3d|15|14|O 0.41 -0.5596 0.834|O 1.6055 1.2593 0.4546|O 2.2323 -0.6437 -0.5239|N 1.516 0.0592 0.1928,0-1,1-1,2-2|N -1.4135 1.9914 -0.4023|C -0.7865 -0.5243 0.0566,0-1|C -1.8982 -1.2113 0.8491,5-1|C -0.5279 -1.2535 -1.2613,5-1|C -1.1375 0.8825 -0.1996,4-3,5-1|H -1.6314 -2.2511 1.0706,6-1|H -2.0528 -0.7174 1.816,6-1|H -2.8509 -1.204 0.3081,6-1|H -0.0697 -2.2342 -1.0892,7-1|H 0.1276 -0.6956 -1.9398,7-1|H -1.4649 -1.4113 -1.8094,7-1',
  'nitric acid (2-amino-1-methyl-ethyl) ester|C3H8N2O3|18961034|3d|16|15|O -0.4793 0.6216 -0.3781|O -1.5405 -0.8936 0.8299|O -2.7485 0.6504 -0.2324|N 3.1129 0.1453 0.3971|N -1.7037 0.0909 0.108,0-1,1-1,2-2|C 0.6677 -0.0979 0.0735,0-1|C 1.8873 0.824 -0.0011,3-1,5-1|C 0.8041 -1.3408 -0.7968,5-1|H 0.5786 -0.3841 1.1309,5-1|H 1.7236 1.7001 0.6375,6-1|H 2.0006 1.2096 -1.0212,6-1|H 0.9633 -1.0574 -1.844,7-1|H -0.0871 -1.9748 -0.7881,7-1|H 1.6486 -1.9613 -0.4807,7-1|H 3.0267 -0.1834 1.3578,3-1|H 3.8855 0.8097 0.3901,3-1',
  'nitric acid (2-amino-2-keto-ethyl) ester|C2H4N2O4|20250073|3d|12|11|O 0.5317 0.4728 -9.0E-4|O -2.0199 1.2933 0.0020|O 1.9392 -1.2462 0.0020|O 2.7778 0.8198 -0.0019|N -2.8284 -0.8613 -0.0029|N 1.8716 -0.0165 -3.0E-4,0-1,2-1,3-2|C -0.4485 -0.5434 0.0014,0-1|C -1.8236 0.0815 6.0E-4,1-2,4-1,6-1|H -0.3645 -1.1643 -0.8992,6-1|H -0.3643 -1.1607 0.9045,6-1|H -2.6374 -1.8583 -0.0041,4-1|H -3.8042 -0.5838 -0.0042,4-1',
  'nitric acid (2-hydroxy-1-methyl-ethyl) ester|C3H7NO4|89300|3d|15|14|O -0.157 -0.5241 -0.3098|O 2.4737 -1.1736 0.2834|O -1.6196 0.2925 1.1315|O -2.3885 -0.7046 -0.7087|N -1.5109 -0.2992 0.0569,0-1,2-1,3-2|C 0.735 0.4763 0.1795,0-1|C 2.1496 0.1067 -0.2483,1-1,5-1|C 0.3176 1.8259 -0.3845,5-1|H 0.72 0.4835 1.2773,5-1|H 2.2355 0.0428 -1.3382,6-1|H 2.8822 0.83 0.1219,6-1|H -0.63 2.1951 0.0167,7-1|H 1.0723 2.5871 -0.1584,7-1|H 0.201 1.7747 -1.4733,7-1|H 1.8107 -1.8031 -0.0479,1-1',
  'nitric acid (2-hydroxy-1-methyl-propyl) ester|C4H9NO4|86255|3d|18|17|O 0.4094 0.4907 0.2825|O -2.2224 -0.2835 1.1376|O 2.0414 -0.1159 -1.0789|O 2.574 0.5712 0.9743|N 1.7989 0.3039 0.0533,0-1,2-1,3-2|C -0.4125 -0.4069 -0.4613,0-1|C -1.8956 -0.0816 -0.2359,1-1,5-1|C -0.0546 -1.833 -0.0594,5-1|C -2.2386 1.3552 -0.6122,6-1|H -0.2343 -0.2744 -1.5372,5-1|H -2.5121 -0.769 -0.8268,6-1|H 0.9305 -2.1517 -0.4109,7-1|H -0.0511 -1.9466 1.0307,7-1|H -0.7786 -2.5425 -0.4746,7-1|H -1.7184 2.0717 0.0324,8-1|H -3.3103 1.5377 -0.4765,8-1|H -1.9818 1.5651 -1.6549,8-1|H -3.1713 -0.0991 1.2439,1-1',
  'nitric acid (2-keto-1-methyl-propyl) ester|C4H7NO4|86205|3d|16|15|O -0.6891 0.9898 0.1589|O 0.8618 -0.9257 1.3471|O -1.3707 -0.6062 -1.2201|O -2.5283 -0.2519 0.6524|N -1.6171 -0.0443 -0.1521,0-1,2-1,3-2|C 0.6114 0.7624 -0.3598,0-1|C 1.483 1.9487 0.011,5-1|C 1.1599 -0.5348 0.2183,1-2,5-1|C 2.089 -1.3381 -0.6557,7-1|H 0.577 0.6984 -1.4543,5-1|H 1.5373 2.0692 1.0989,6-1|H 1.0636 2.8768 -0.3916,6-1|H 2.5027 1.8285 -0.3678,6-1|H 1.5591 -1.6582 -1.5561,8-1|H 2.4326 -2.2232 -0.1134,8-1|H 2.9568 -0.7309 -0.9243,8-1',
  'nitric acid (2-methoxy-1-methyl-ethyl) ester|C4H9NO4|19862191|3d|18|17|O -0.5517 -0.2613 -0.5243|O 2.0656 -0.6811 0.2927|O -2.0789 0.2302 0.9954|O -2.5254 -1.3896 -0.4703|N -1.8327 -0.5056 0.039,0-1,2-1,3-2|C 0.1678 0.7784 0.1369,0-1|C 1.6504 0.6013 -0.1655,1-1,5-1|C -0.3444 2.1226 -0.3578,5-1|C 3.4493 -0.8948 0.054,1-1|H 0.0769 0.6976 1.2286,5-1|H 1.8231 0.6565 -1.2472,6-1|H 2.2376 1.3821 0.3319,6-1|H -0.2555 2.1918 -1.4481,7-1|H -1.3997 2.2897 -0.1252,7-1|H 0.2279 2.9443 0.0849,7-1|H 3.7123 -1.8903 0.4217,8-1|H 4.0505 -0.1548 0.591,8-1|H 3.6657 -0.8507 -1.0178,8-1',
  'nitric acid (dimethylamino)methyl ester|C3H8N2O3|45087065|3d|16|15|O 0.5774 0.4722 0.2565|O 1.9638 -1.2098 -0.3939|O 2.7657 0.7875 0.188|N -1.8009 0.0998 0.3233|N 1.8762 -0.0411 -0.0108,0-1,1-1,2-2|C -0.4767 -0.4763 0.0338,0-1,3-1|C -2.8465 -0.9042 0.1184,3-1|C -2.059 1.2718 -0.5153,3-1|H -0.3156 -1.329 0.7054,5-1|H -0.4384 -0.8243 -1.0073,5-1|H -2.6842 -1.7677 0.7731,6-1|H -2.8837 -1.259 -0.918,6-1|H -3.8291 -0.4949 0.3786,6-1|H -1.3312 2.0658 -0.3161,7-1|H -3.0444 1.6953 -0.2897,7-1|H -2.0254 1.0312 -1.5841,7-1',
  'nitric acid (isopropylamino) ester|C3H8N2O3|6432756|3d|16|15|O -0.5522 -0.3969 -0.2967|O -1.9898 1.1342 0.5339|O -2.7292 -0.7792 -0.3474|N 0.4938 0.5376 0.0921,0-1|N -1.8686 0.0332 -0.0073,0-1,1-1,2-2|C 1.7353 -0.1248 -0.3053,3-1|C 2.035 -1.2925 0.6306,5-1|C 2.8756 0.8883 -0.2999,5-1|H 1.6405 -0.5084 -1.3296,5-1|H 2.9768 -1.7773 0.3509,6-1|H 2.1279 -0.9587 1.6704,6-1|H 1.2501 -2.0554 0.5895,6-1|H 2.6743 1.7125 -0.9935,7-1|H 3.814 0.4162 -0.6106,7-1|H 3.0294 1.3155 0.6976,7-1|H 0.3153 1.3044 -0.5572,3-1',
  'nitric acid 1,1-dichloroethyl ester|C2H3Cl2NO3|11094918|3d|11|10|Cl -1.2299 0.8642 -1.4767|Cl -1.2292 0.8617 1.4784|O 0.2591 -0.8174 -9.0E-4|O 1.3523 1.1874 5.0E-4|O 2.4669 -0.7385 0|N 1.4519 -0.0402 -6.0E-4,2-1,3-1,4-2|C -0.9974 -0.1147 0,0-1,1-1,2-1|C -2.0737 -1.2026 -7.0E-4,6-1|H -1.9709 -1.8548 -0.8766,7-1|H -1.9706 -1.8562 0.8741,7-1|H -3.0871 -0.7859 -1.0E-4,7-1',
  'nitric acid 1-(methylamino)ethyl ester|C3H8N2O3|3029560|3d|16|15|O 0.1836 -0.5375 -0.2739|O 1.6695 0.3293 1.1144|O 2.4132 -0.7058 -0.7124|N -2.1199 0.1264 -0.2344|N 1.5448 -0.2889 0.0564,0-1,1-1,2-2|C -0.7499 0.4457 0.1956,0-1,3-1|C -0.3828 1.7994 -0.4139,5-1|C -2.5585 -1.1685 0.2684,3-1|H -0.7309 0.5006 1.2914,5-1|H 0.5763 2.1836 -0.0553,6-1|H -1.1342 2.5593 -0.1702,6-1|H -0.3049 1.7305 -1.5056,6-1|H -2.7563 0.8495 0.1012,3-1|H -2.527 -1.2062 1.362,7-1|H -1.9534 -1.9852 -0.1373,7-1|H -3.5926 -1.3463 -0.0432,7-1',
  'nitric acid 1-aminoethyl ester|C2H6N2O3|20234904|3d|13|12|O 0.0368 -0.6536 -0.2201|O 1.282 1.0523 0.6334|O 2.2432 -0.6904 -0.3691|N -1.483 1.1641 -0.6659|N 1.2888 -0.0317 0.0461,0-1,1-1,2-2|C -1.1083 0.0794 0.2411,0-1,3-1|C -2.2594 -0.9201 0.3345,5-1|H -0.9367 0.4723 1.2511,5-1|H -2.4713 -1.372 -0.6416,6-1|H -1.9943 -1.7423 1.0086,6-1|H -3.1739 -0.4483 0.7085,6-1|H -0.7376 1.8584 -0.6852,3-1|H -2.309 1.6411 -0.3067,3-1',
  'nitric acid 1-aminopropyl ester|C3H8N2O3|21645048|3d|16|15|O 0.2265 0.3305 0.4864|O 1.6407 -0.5897 -0.9436|O 2.4175 0.9508 0.4668|N -0.6787 -1.8974 0.375|N 1.5486 0.2312 -0.0299,0-1,1-1,2-2|C -0.7332 -0.5301 -0.1445,0-1,3-1|C -2.1311 0.0378 0.1477,5-1|C -2.2902 1.467 -0.3577,6-1|H -0.6154 -0.5363 -1.2358,5-1|H -2.8992 -0.5935 -0.3155,6-1|H -2.317 0.0434 1.2295,6-1|H -1.6025 2.1512 0.1488,7-1|H -2.1035 1.524 -1.4348,7-1|H -3.3096 1.8198 -0.1714,7-1|H 0.2507 -2.2813 0.2112,3-1|H -0.8051 -1.8806 1.3862,3-1',
  'nitric acid 1-azidoethyl ester|C2H4N4O3|23623815|3d|13|12|O -1.1247 0.7902 -0.1988|O -0.9791 -1.2776 0.5708|O -2.9169 -0.6083 -0.3034|N 1.2467 0.2937 -0.6931|N -1.74 -0.4697 0.0365,0-1,1-1,2-2|N 2.0063 -0.5752 -0.2252,3-2|N 2.6992 -1.3705 0.2086,5-2|C 0.2478 0.8639 0.231,0-1,3-1|C 0.5606 2.3536 0.3736,7-1|H 0.3516 0.4499 1.2453,7-1|H 0.4582 2.866 -0.5899,8-1|H -0.141 2.8316 1.0658,8-1|H 1.5803 2.5131 0.7388,8-1',
  'nitric acid 1-chloropropyl ester|C3H6ClNO3|18927537|3d|14|13|Cl -1.7023 -1.8441 0.2622|O 0.5881 -0.7498 -0.279|O 1.3185 1.0693 0.7439|O 2.7818 -0.1515 -0.4104|N 1.666 0.1235 0.0353,1-1,2-1,3-2|C -1.3125 0.7303 -0.5738|C -0.6745 -0.373 0.2765,0-1,1-1,5-1|C -2.6651 1.1952 -0.0547,5-1|H -1.4191 0.3841 -1.6101,5-1|H -0.6523 1.6023 -0.6344,5-1|H -0.5927 -0.0932 1.3328,6-1|H -2.5915 1.5263 0.9861,7-1|H -3.0243 2.0396 -0.6521,7-1|H -3.4204 0.4065 -0.1156,7-1',
  'nitric acid 1-ethoxyethyl ester|C4H9NO4|20459331|3d|18|17|O -1.5755 0.4187 -0.278|O 0.6536 -0.3079 -0.5315|O 2.1045 0.3009 1.0212|O 2.7372 -1.2263 -0.4724|N 1.947 -0.4348 0.0457,1-1,2-1,3-2|C -0.2105 0.6339 0.1159,0-1,1-1|C -2.1895 -0.6307 0.459,0-1|C 0.1517 2.0405 -0.347,5-1|C -3.6185 -0.7942 -0.0128,6-1|H -0.1568 0.5701 1.2105,5-1|H -1.6378 -1.5643 0.3039,6-1|H -2.184 -0.3869 1.5272,6-1|H 0.0765 2.1124 -1.4385,7-1|H -0.5438 2.775 0.0726,7-1|H 1.1701 2.3306 -0.0762,7-1|H -4.1793 0.1361 0.1257,8-1|H -3.647 -1.0264 -1.0825,8-1|H -4.1223 -1.595 0.5356,8-1',
  'nitric acid 1-methoxyallyl ester|C4H7NO4|20060295|3d|16|15|O -1.89 0.7505 0.3032|O 0.4558 0.6697 0.5074|O 1.5713 -0.5716 -0.9432|O 2.7277 0.7937 0.3838|N 1.7011 0.2716 -0.0546,1-1,2-1,3-2|C -0.6991 0.0287 -0.0531,0-1,1-1|C -0.8413 -1.3375 0.5572,5-1|C -2.1207 1.8654 -0.549,0-1|C -0.9047 -2.4704 -0.1516,6-2|H -0.65 -0.0196 -1.1495,5-1|H -0.8983 -1.3994 1.6413,6-1|H -3.0107 2.3912 -0.1933,7-1|H -2.3012 1.5311 -1.5752,7-1|H -1.2715 2.5547 -0.5197,7-1|H -1.0087 -3.4265 0.3495,8-1|H -0.856 -2.4655 -1.2348,8-1',
  'nitric acid 1-methoxypropyl ester|C4H9NO4|21863039|3d|18|17|O -1.6502 0.992 -0.1685|O 0.6334 0.5107 -0.4726|O 1.5758 -0.9022 0.9421|O 2.8958 0.2478 -0.4358|N 1.8132 -0.0893 0.0476,1-1,2-1,3-2|C -0.9805 -1.2827 -0.4889|C -0.5911 0.067 0.1289,0-1,1-1,5-1|C -2.2878 -1.8256 0.0695,5-1|C -1.4087 2.2823 0.3776,0-1|H -0.1952 -2.0324 -0.3498,5-1|H -1.0914 -1.1621 -1.5744,5-1|H -0.5169 -7.0E-4 1.2223,6-1|H -3.1264 -1.1568 -0.1472,7-1|H -2.223 -1.9585 1.1541,7-1|H -2.5132 -2.7987 -0.3784,7-1|H -2.2795 2.9097 0.1691,8-1|H -0.5329 2.7441 -0.0875,8-1|H -1.2744 2.2233 1.462,8-1',
  'nitric acid 1-methylallyl ester|C4H7NO3|23166568|3d|15|14|O -0.3674 0.4254 -0.5446|O -1.5607 -0.5698 1.0284|O -2.5985 0.8265 -0.3662|N -1.6248 0.2189 0.0846,0-1,1-1,2-2|C 0.6921 -0.3207 0.0487,0-1|C 0.6219 -1.7619 -0.4387,4-1|C 1.9883 0.3233 -0.3427,4-1|C 2.8491 0.8583 0.5305,6-2|H 0.6395 -0.296 1.146,4-1|H 0.6402 -1.8035 -1.5345,5-1|H 1.469 -2.3461 -0.0625,5-1|H -0.2938 -2.2743 -0.1306,5-1|H 2.2317 0.3646 -1.4017,6-1|H 3.7693 1.3154 0.183,7-1|H 2.6569 0.8519 1.5976,7-1',
  'nitric acid 1-methylolpropyl ester|C4H9NO4|86257|3d|18|17|O 0.4873 -0.7534 0.285|O -1.6084 2.2217 -0.0077|O 1.7217 0.4282 -1.1154|O 2.6989 -0.4231 0.6989|N 1.752 -0.208 -0.0612,0-1,2-1,3-2|C -0.6122 0.0284 -0.1812,0-1|C -1.9158 -0.6488 0.2461,5-1|C -0.5003 1.4312 0.4101,1-1,5-1|C -2.0231 -2.0761 -0.2746,6-1|H -0.6195 0.0688 -1.2789,5-1|H -2.7798 -0.0766 -0.1104,6-1|H -1.9743 -0.685 1.341,6-1|H -0.5072 1.3888 1.5053,7-1|H 0.4046 1.9755 0.1305,7-1|H -1.9595 -2.1 -1.3672,8-1|H -1.2307 -2.7124 0.1314,8-1|H -2.9837 -2.5118 0.0183,8-1|H -1.5812 2.2713 -0.9785,1-1',
  'nitric acid 2,2-dichloropropyl ester|C3H5Cl2NO3|11084365|3d|14|13|Cl -1.8779 0.9335 1.4588|Cl -1.8753 0.9429 -1.4534|O 0.7795 0.4395 2.0E-4|O 2.2213 -1.2392 -0.0011|O 3.017 0.8436 0.0011|N 2.1282 -0.0111 -1.0E-4,2-1,3-1,4-2|C -1.6042 -0.0738 -2.0E-4,0-1,1-1|C -0.1722 -0.6183 -7.0E-4,2-1,6-1|C -2.6166 -1.2171 -0.0048,6-1|H -0.0311 -1.2441 0.8915,7-1|H -0.0311 -1.2421 -0.8944,7-1|H -3.6478 -0.8449 -0.0043,8-1|H -2.4943 -1.8522 -0.8898,8-1|H -2.4957 -1.858 0.8763,8-1',
  'nitric acid 2-(2-aminoethoxy)ethyl ester|C4H10N2O4|11852806|3d|20|19|O -1.4968 -0.2885 -0.0154|O 2.0188 0.6278 -0.0021|O 3.1423 -1.2791 0.0093|O 4.2925 0.631 -0.0027|N -5.1504 0.1434 0.0193|N 3.267 -0.0539 0.0016,1-1,2-1,3-2|C -0.3748 0.5834 -7.0E-4,0-1|C -2.7202 0.4354 0.0019,0-1|C -3.8739 -0.5546 -0.0151,4-1,7-1|C 0.8956 -0.245 0.0039,1-1,6-1|H -0.3922 1.2359 -0.8822,6-1|H -0.4035 1.2251 0.8883,6-1|H -2.7636 1.054 0.9067,7-1|H -2.7698 1.0911 -0.876,7-1|H 0.8995 -0.8904 -0.8842,9-1|H 0.8996 -0.8803 0.8991,9-1|H -3.816 -1.1779 -0.9144,8-1|H -3.7954 -1.2357 0.8401,8-1|H -5.218 0.6957 0.8732,4-1|H -5.9078 -0.5373 0.0587,4-1',
  'nitric acid 2-(ethylamino)ethyl ester|C4H10N2O3|11852804|3d|19|18|O -1.4683 0.6156 -0.0037|O -2.6065 -1.2835 0.0038|O -3.7418 0.6355 0.0138|N 2.0959 -0.2966 -0.015|N -2.7217 -0.0573 0.0057,0-1,1-1,2-2|C 0.923 0.5647 -0.0226,3-1|C 3.3217 0.4904 0.018,3-1|C -0.3516 -0.2641 -0.0132,0-1,5-1|C 4.5493 -0.4047 0.0131,6-1|H 0.9225 1.21 -0.91,5-1|H 0.9211 1.2316 0.849,5-1|H 2.065 -0.9179 0.793,3-1|H 3.3692 1.1506 -0.8558,6-1|H 3.3478 1.1199 0.9154,6-1|H -0.3648 -0.8953 0.8852,7-1|H -0.3762 -0.8959 -0.9107,7-1|H 4.5648 -1.0605 0.8902,8-1|H 4.5773 -1.0319 -0.8844,8-1|H 5.4603 0.2021 0.0295,8-1',
  'nitric acid 2-(methylamino)ethyl ester|C3H8N2O3|11852802|3d|16|15|O 0.8701 0.6095 0.0053|O 2.1024 -1.23 -0.0061|O 3.1397 0.7437 -0.0085|N -2.6439 -0.4808 0.0079|N 2.1557 5.0E-4 -0.0041,0-1,1-1,2-2|C -1.5156 0.4384 0.02,3-1|C -0.201 -0.3252 0.0102,0-1,5-1|C -3.9074 0.2439 -0.0248,3-1|H -1.5499 1.0884 0.9035,5-1|H -1.5464 1.0997 -0.8552,5-1|H -0.1566 -0.9529 -0.8895,6-1|H -0.1446 -0.9572 0.9063,6-1|H -2.6139 -1.0725 0.8377,3-1|H -3.9879 0.8601 -0.9262,7-1|H -4.0279 0.8809 0.8575,7-1|H -4.7364 -0.4704 -0.04,7-1',
  'nitric acid 2-aminoethoxy ester|C2H6N2O4|18955433|3d|14|13|O -0.2431 0.3346 0.2566|O 0.8655 -0.6103 0.1759,0-1|O 2.0491 1.2329 -0.1257|O 3.089 -0.7449 -0.1211|N -3.8433 -0.264 -0.2089|N 2.1162 0.0069 -0.0423,1-1,2-1,3-2|C -2.6229 0.4799 0.0654,4-1|C -1.4105 -0.435 1.0E-4,0-1,6-1|H -2.6833 0.9512 1.053,6-1|H -2.5145 1.2936 -0.6604,6-1|H -1.3253 -0.8922 -0.9929,7-1|H -1.4856 -1.2309 0.7504,7-1|H -4.6468 0.3549 -0.1097,4-1|H -3.9617 -0.9996 0.4866,4-1',
  'nitric acid 2-aminoethyl ester|C2H6N2O3|26001|3d|13|12|O 0.3409 0.6295 6.0E-4|O 1.4882 -1.2642 0.0017|O 2.6143 0.6603 -0.0040|N -3.219 -0.3 -0.0076|N 1.5975 -0.0373 -9.0E-4,0-1,1-1,2-2|C -2.0502 0.5671 0.0057,3-1|C -0.7716 -0.2555 0.0046,0-1,5-1|H -0.7506 -0.8877 -0.8928,6-1|H -0.7492 -0.8862 0.9029,6-1|H -2.077 1.2121 0.8911,5-1|H -2.0676 1.2338 -0.8642,5-1|H -3.2126 -0.874 -0.8498,3-1|H -4.0627 0.2696 -0.0568,3-1',
  'nitric acid 2-aminopropyl ester|C3H8N2O3|18961057|3d|16|15|O -0.5756 0.4542 -0.2693|O -1.9012 -1.1804 0.4164|O -2.8279 0.755 -0.1895|N 2.8416 -0.9219 -0.1166|N -1.8882 -0.0192 0.0061,0-1,1-1,2-2|C 1.8096 0.0896 -0.3382,3-1|C 0.4401 -0.5082 -0.0142,0-1,5-1|C 2.1016 1.331 0.5053,5-1|H 1.8258 0.3913 -1.3926,5-1|H 0.2791 -1.3908 -0.6481,6-1|H 0.416 -0.8089 1.0422,6-1|H 2.0781 1.1014 1.5766,7-1|H 1.3674 2.1202 0.313,7-1|H 3.0906 1.7398 0.2696,7-1|H 3.7529 -0.5448 -0.3735,3-1|H 2.6782 -1.7201 -0.7289,3-1',
  'nitric acid 2-azidoethyl ester|C2H4N4O3|62058|3d|13|12|O -1.0378 0.2556 -0.3023|O -2.8126 -0.8399 0.4403|O -3.0478 1.3036 -0.1268|N 1.7035 0.1321 0.363|N -2.4212 0.2531 0.0291,0-1,1-1,2-2|N 2.9189 0.3072 0.1665,3-2|N 4.0338 0.4741 -0.0073,5-2|C -0.4007 -0.9976 -0.0903,0-1|C 1.0639 -0.8881 -0.4722,3-1,7-1|H -0.4713 -1.282 0.9675,7-1|H -0.865 -1.7708 -0.7149,7-1|H 1.1491 -0.5966 -1.5261,8-1|H 1.5572 -1.8576 -0.3366,8-1',
  'nitric acid 2-chloroethyl ester|C2H4ClNO3|542713|3d|11|10|Cl 2.7596 0.8697 0.5198|O -0.1253 0.3187 -0.3117|O -1.7044 -1.03 0.457|O -2.2776 1.0351 -0.1582|N -1.4915 0.102 0.0209,1-1,2-1,3-2|C 0.7036 -0.8105 -0.0724,1-1|C 2.1356 -0.485 -0.4554,0-1,5-1|H 0.3713 -1.6567 -0.6867,5-1|H 0.6708 -1.0938 0.9875,5-1|H 2.7912 -1.3458 -0.298,6-1|H 2.1969 -0.1736 -1.5022,6-1',
  'nitric acid 2-ethoxyethyl ester|C4H9NO4|13318291|3d|18|17|O 2.0734 0.2483 -0.0102|O -1.4546 -0.6246 -0.0015|O -2.5541 1.2962 0.0054|O -3.7282 -0.5993 -0.0059|N -2.6941 0.0726 -8.0E-4,1-1,2-1,3-2|C 0.9393 -0.6102 0.0038,0-1|C -0.3205 0.2341 0.0051,1-1,5-1|C 3.2863 -0.4911 0.0101,0-1|C 4.4525 0.474 -0.0060,7-1|H 0.9506 -1.264 -0.8767,5-1|H 0.9593 -1.2507 0.894,5-1|H -0.3149 0.8783 -0.8838,6-1|H -0.3181 0.8707 0.8995,6-1|H 3.3302 -1.107 0.9154,7-1|H 3.3365 -1.1451 -0.8677,7-1|H 5.405 -0.0632 0.0090,8-1|H 4.4175 1.1064 -0.8993,8-1|H 4.4109 1.1436 0.8594,8-1',
  'nitric acid 2-hydroxybutyl ester|C4H9NO4|86256|3d|18|17|O -1.4842 1.3247 -0.5966|O 1.069 0.4674 0.2631|O 2.3432 -1.2206 -0.3853|O 3.3334 0.6743 0.2473|N 2.3678 -0.0597 0.025,1-1,2-1,3-2|C -1.3306 0.1941 0.261,0-1|C -2.4776 -0.7837 -0.0010,5-1|C 0.022 -0.4543 -0.0221,1-1,5-1|C -3.843 -0.1423 0.2087,6-1|H -1.3666 0.5624 1.2926,5-1|H -2.3816 -1.655 0.657,6-1|H -2.4305 -1.1449 -1.0357,6-1|H 0.1257 -1.3478 0.6063,7-1|H 0.0655 -0.7316 -1.0836,7-1|H -3.9389 0.2492 1.2265,8-1|H -4.0134 0.6787 -0.4947,8-1|H -4.6339 -0.8833 0.0549,8-1|H -0.7353 1.9219 -0.4277,0-1',
  'nitric acid 2-hydroxyethyl ester|C2H5NO4|85254|3d|12|11|O -0.3363 0.634 -6.0E-4|O 3.1733 -0.3102 0.0090|O -1.4745 -1.2642 -0.0021|O -2.6099 0.6547 0.0047|N -1.5897 -0.038 0.0010,0-1,2-1,3-2|C 0.7801 -0.2474 -0.0054,0-1|C 2.0569 0.5711 -0.0067,1-1,5-1|H 0.7701 -0.8891 0.8853,5-1|H 0.7693 -0.8868 -0.8977,5-1|H 2.1079 1.2345 0.8631,6-1|H 2.116 1.1998 -0.9009,6-1|H 3.1242 -0.8309 0.8288,1-1',
  'nitric acid 2-hydroxypropyl ester|C3H7NO4|89299|3d|15|14|O 0.5732 0.4593 -0.2564|O -1.9688 1.2638 0.5085|O 1.8825 -1.2083 0.3753|O 2.8281 0.7375 -0.1646|N 1.881 -0.0341 0.0037,0-1,2-1,3-2|C -1.8017 0.1298 -0.3412,1-1|C -0.451 -0.5039 -0.0333,0-1,5-1|C -2.9433 -0.8441 -0.092,5-1|H -1.8186 0.4918 -1.3751,5-1|H -0.4336 -0.8116 1.0205,6-1|H -0.3058 -1.3747 -0.6847,6-1|H -3.9062 -0.3674 -0.3044,7-1|H -2.8507 -1.7344 -0.7211,7-1|H -2.9726 -1.1558 0.9579,7-1|H -2.8267 1.6677 0.2927,1-1',
  'nitric acid 2-ketobutyl ester|C4H7NO4|15708899|3d|16|15|O -1.052 -0.4831 -0.0020|O 1.4772 -1.3663 0.0139|O -2.4007 1.2826 0.0036|O -3.3085 -0.7538 -0.0118|N -2.3745 0.0513 -0.0037,0-1,2-1,3-2|C 2.5118 0.8148 0.0053|C 1.3345 -0.1445 0.0092,1-2,5-1|C -0.0381 0.4996 0.0079,0-1,6-1|C 3.8503 0.0993 -0.0226,5-1|H 2.4478 1.4377 0.9036,5-1|H 2.4246 1.4594 -0.8756,5-1|H -0.1074 1.1116 0.9149,7-1|H -0.1012 1.1218 -0.8926,7-1|H 3.9695 -0.5463 0.8538,8-1|H 3.9425 -0.5276 -0.9157,8-1|H 4.67 0.8242 -0.0273,8-1',
  'nitric acid 2-methoxyethyl ester|C3H7NO4|12850049|3d|15|14|O 2.6074 0.4613 -0.0135|O -0.8633 -0.617 -7.0E-4|O -2.0736 1.2359 0.0040|O -3.1344 -0.7252 -0.0033|N -2.1416 0.0062 -1.0E-4,1-1,2-1,3-2|C 1.5257 -0.4622 0.0028,0-1|C 0.2184 0.3067 0.0037,1-1,5-1|C 3.8616 -0.2057 0.0071,0-1|H 1.5752 -1.1157 -0.8767,5-1|H 1.5845 -1.099 0.8939,5-1|H 0.1856 0.9487 -0.8862,6-1|H 0.184 0.9438 0.8971,6-1|H 4.6531 0.5485 -0.0096,7-1|H 3.9704 -0.8455 -0.8741,7-1|H 3.9651 -0.8001 0.92,7-1',
  'nitric acid 2-methoxypropyl ester|C4H9NO4|20459332|3d|18|17|O -1.7994 -0.7103 -0.5167|O 0.8443 -0.3764 0.2538|O 2.4315 1.033 -0.3695|O 3.0132 -1.0527 0.1626|N 2.2196 -0.1235 -0.0031,1-1,2-1,3-2|C -1.4336 0.372 0.3381,0-1|C 0.0091 0.7554 0.0341,1-1,5-1|C -2.3823 1.5353 0.0923,5-1|C -2.9023 -1.4328 0.0085,0-1|H -1.4865 0.0493 1.3861,5-1|H 0.082 1.0591 -1.0185,6-1|H 0.3076 1.5841 0.6881,6-1|H -2.4305 1.7848 -0.9735,7-1|H -3.4025 1.2986 0.4087,7-1|H -2.0647 2.4254 0.6449,7-1|H -3.0861 -2.2891 -0.647,8-1|H -3.8106 -0.8253 0.0254,8-1|H -2.6807 -1.8157 1.0097,8-1',
  'nitric acid 2-methylallyl ester|C4H7NO3|10192562|3d|15|14|O -0.5144 0.38 -0.2665|O -1.9911 -1.0192 0.6079|O -2.7431 0.7578 -0.5093|N -1.8725 0.0193 -0.0434,0-1,1-1,2-2|C 1.8157 -0.0644 0.0176|C 0.4162 -0.529 0.3058,0-1,4-1|C 2.2089 1.2794 0.5602,4-1|C 2.6803 -0.8238 -0.6723,4-2|H 0.262 -1.5335 -0.1096,5-1|H 0.2877 -0.571 1.3954,5-1|H 2.0774 1.3029 1.6469,6-1|H 1.5921 2.0681 0.1179,6-1|H 3.2563 1.5189 0.3477,6-1|H 2.397 -1.7981 -1.0562,7-1|H 3.6927 -0.488 -0.8707,7-1',
  'nitric acid 2-vinyloxyethyl ester|C4H7NO4|14270256|3d|16|15|O 2.0724 0.3635 -0.1633|O -1.4216 -0.6215 0.0122|O -2.5837 1.2621 -0.0031|O -3.6933 -0.6694 0.0954|N -2.6828 0.0351 0.0375,1-1,2-1,3-2|C 0.969 -0.5301 -0.0761,0-1|C -0.3175 0.2729 -0.0543,1-1,5-1|C 3.2552 -0.2976 -0.1655,0-1|C 4.4023 0.1851 0.3171,7-2|H 0.9546 -1.2123 -0.9366,5-1|H 1.039 -1.1407 0.834,5-1|H -0.3671 0.8855 -0.964,6-1|H -0.3026 0.9401 0.8173,6-1|H 3.2163 -1.2802 -0.6172,7-1|H 5.3116 -0.4035 0.2716,8-1|H 4.4496 1.1721 0.7637,8-1',
  'nitric acid 3-(methylamino)propyl ester|C4H10N2O3|21075977|3d|19|18|O 1.4817 0.6163 -2.0E-4|O 2.6286 -1.2781 0.0016|O 3.755 0.646 -0.0183|N -3.3599 0.477 0.0029|N 2.7381 -0.0515 -0.0064,0-1,1-1,2-2|C -0.9127 0.5555 0.0195|C -2.1501 -0.3363 0.0188,3-1,5-1|C 0.3688 -0.267 0.014,0-1,5-1|C -4.5495 -0.362 -0.0319,3-1|H -0.9159 1.2163 0.8961,5-1|H -0.9165 1.2191 -0.8552,5-1|H -2.1382 -0.9712 0.9128,6-1|H -2.124 -0.9921 -0.8601,6-1|H 0.3938 -0.893 0.9149,7-1|H 0.3803 -0.9026 -0.8806,7-1|H -3.353 1.0859 -0.815,3-1|H -4.6053 -1.008 0.8503,8-1|H -4.5779 -0.9828 -0.9334,8-1|H -5.4419 0.2715 -0.032,8-1',
  'nitric acid 3-aminopropyl ester|C3H8N2O3|10094980|3d|16|15|O 0.8869 0.6108 0.0030|O 2.1163 -1.2312 -0.0029|O 3.1567 0.7408 -0.0060|N -3.9437 0.2581 -0.0136|N 2.1716 -9.0E-4 -0.0026,0-1,1-1,2-2|C -1.5025 0.4443 0.013|C -2.6993 -0.5012 0.0018,3-1,5-1|C -0.186 -0.3208 0.0072,0-1,5-1|H -1.5326 1.1132 -0.8571,5-1|H -1.5362 1.0984 0.8941,5-1|H -2.6844 -1.1472 0.886,6-1|H -2.6664 -1.1498 -0.88,6-1|H -0.1435 -0.9493 -0.8914,7-1|H -0.1369 -0.951 0.9042,7-1|H -3.9621 0.8694 -0.8293,3-1|H -3.9792 0.8741 0.7979,3-1',
  'nitric acid 3-hydroxybutyl ester|C4H9NO4|15356836|3d|18|17|O 2.5265 -1.2427 0.5509|O -1.2491 0.657 0.154|O -2.3602 -1.1811 -0.3841|O -3.5198 0.612 0.2573|N -2.4917 -0.0183 -3.0E-4,1-1,2-1,3-2|C 1.144 0.6778 0.0361|C 2.4121 -0.1074 -0.3028,0-1,5-1|C -0.1219 -0.1477 -0.1656,1-1,5-1|C 3.66 0.7505 -0.1455,6-1|H 1.1753 1.0104 1.0819,5-1|H 1.0848 1.5879 -0.5736,5-1|H 2.3662 -0.469 -1.3368,6-1|H -0.1722 -0.472 -1.2125,7-1|H -0.0978 -1.0217 0.4959,7-1|H 4.5562 0.1665 -0.3809,8-1|H 3.7715 1.0931 0.8892,8-1|H 3.6291 1.6239 -0.8038,8-1|H 1.8767 -1.9027 0.2565,0-1',
  'nitric acid 3-hydroxypropyl ester|C3H7NO4|10011893|3d|15|14|O -0.8863 0.6163 -0.0026|O 3.9014 0.2614 0.0109|O -2.1043 -1.2328 0.0015|O -3.1568 0.7328 0.0065|N -2.1671 -0.0028 0.0024,0-1,2-1,3-2|C 1.5154 0.4399 -0.0127|C 0.1922 -0.3094 -0.0076,0-1,5-1|C 2.7053 -0.5055 0.0017,1-1,5-1|H 1.5646 1.1187 0.8484,5-1|H 1.5695 1.1003 -0.8877,5-1|H 0.1485 -0.94 0.8896,6-1|H 0.1419 -0.9404 -0.9042,6-1|H 2.6915 -1.1379 0.8951,7-1|H 2.7079 -1.1442 -0.8871,7-1|H 4.6432 -0.3673 0.0199,1-1',
  'nitric acid 3-methoxypropyl ester|C4H9NO4|25193843|3d|18|17|O 3.3241 0.4574 0.0093|O -1.4738 0.6214 -0.0023|O -2.6172 -1.2747 0.0012|O -3.7471 0.6474 0.0076|N -2.729 -0.0482 0.0027,1-1,2-1,3-2|C 0.933 0.5408 -0.0134|C 2.1596 -0.3565 1.0E-4,0-1,5-1|C -0.3593 -0.2606 -0.0083,1-1,5-1|C 4.5095 -0.327 0.0031,0-1|H 0.9554 1.2203 0.8483,5-1|H 0.9604 1.2031 -0.8881,5-1|H 2.152 -0.9924 0.8931,6-1|H 2.1663 -0.997 -0.8897,6-1|H -0.3778 -0.893 0.8886,7-1|H -0.385 -0.8926 -0.9052,7-1|H 5.3691 0.3485 0.0133,8-1|H 4.5585 -0.9408 -0.9015,8-1|H 4.5539 -0.9622 0.8931,8-1',
  'nitric acid 3-ureidopropyl ester|C4H9N3O4|14799076|3d|20|19|O 2.0802 0.5224 0.4504|O -3.3972 0.3428 1.0864|O 2.9104 -1.072 -0.8423|O 4.175 -0.2823 0.8156|N -2.0032 -0.0421 -0.7364|N 3.1567 -0.348 0.1231,0-1,2-1,3-2|N -3.3871 -1.7067 0.0522|C -0.1297 1.3521 0.0442|C -1.3941 1.2583 -0.7997,4-1,7-1|C 0.9515 0.3747 -0.401,0-1,7-1|C -2.9624 -0.3992 0.2074,1-2,4-1,6-1|H 0.2662 2.3741 -1.0E-4,7-1|H -0.3659 1.1688 1.1002,7-1|H -2.1179 2.0074 -0.4604,8-1|H -1.1681 1.4623 -1.8516,8-1|H 0.5687 -0.6507 -0.3302,9-1|H 1.2269 0.5986 -1.4393,9-1|H -1.7153 -0.74 -1.4155,4-1|H -3.016 -2.3041 -0.6789,6-1|H -4.0854 -2.1088 0.6685,6-1',
  'nitric acid 4-hydroxybutyl ester|C4H9NO4|10011944|3d|18|17|O 1.4898 0.6168 0.0042|O -4.5378 -0.388 -0.0097|O 2.6349 -1.2789 -0.0050|O 3.7631 0.6443 -0.0118|N 2.7456 -0.0522 -0.0053,0-1,2-1,3-2|C -0.9039 0.5581 0.0213|C -2.144 -0.3289 0.0141,5-1|C 0.3761 -0.2653 0.0117,0-1,5-1|C -3.4238 0.4942 -0.0195,1-1,6-1|H -0.91 1.2129 0.9017,5-1|H -0.9106 1.2264 -0.849,5-1|H -2.1255 -1.0025 -0.8518,6-1|H -2.1514 -0.9784 0.8984,6-1|H 0.3875 -0.8952 -0.8869,7-1|H 0.3994 -0.8972 0.9085,7-1|H -3.4905 1.1482 0.8557,8-1|H -3.4716 1.1058 -0.9261,8-1|H -5.3384 0.1635 -0.0315,1-1',
  'nitric acid [acetamido(amino)methyl] ester|C3H7N3O4|20395943|3d|17|16|O -0.9042 -0.122 -0.6402|O 1.9073 -1.2245 0.9443|O -2.3331 0.0925 1.0344|O -2.9245 -1.1704 -0.704|N 1.2811 0.6117 -0.3382|N -0.4475 2.1378 0.0539|N -2.1683 -0.4343 -0.0667,0-1,2-1,3-2|C -0.079 0.7319 0.1608,0-1,4-1,5-1|C 2.158 -0.3648 0.1035,1-2,4-1|C 3.5103 -0.2579 -0.5479,8-1|H -0.0605 0.406 1.2084,7-1|H 1.5784 1.2653 -1.0562,4-1|H 0.189 2.6947 0.6222,5-1|H -1.3767 2.2743 0.4489,5-1|H 4.0381 0.6135 -0.151,9-1|H 3.4029 -0.1568 -1.6317,9-1|H 4.0928 -1.159 -0.337,9-1',
  'nitric acid acetonyl ester|C3H5NO4|81226|3d|13|12|O -0.562 0.4785 -0.0022|O 1.992 1.3125 0.0057|O -1.9446 -1.2609 0.0054|O -2.813 0.7927 -0.0053|N -1.8947 -0.0303 -5.0E-4,0-1,2-1,3-2|C 0.4328 -0.5234 0.0031,0-1|C 1.8146 0.0952 9.0E-4,1-2,5-1|C 2.9748 -0.8643 -0.0070,6-1|H 0.3551 -1.1352 0.9096,5-1|H 0.3556 -1.1434 -0.8979,5-1|H 3.9152 -0.3061 -0.0067,7-1|H 2.9369 -1.4926 0.8862,7-1|H 2.9323 -1.4836 -0.9064,7-1',
  'nitric acid allyl ester|C3H5NO3|177783|3d|12|11|O -0.2566 0.5446 -0.1212|O -1.5922 -1.2113 0.0762|O -2.4986 0.8251 0.1322|N -1.569 0.0197 0.0439,0-1,1-1,2-2|C 0.7479 -0.4555 -0.214,0-1|C 2.0732 0.21 -0.3839,4-1|C 3.0953 0.0675 0.4669,5-2|H 0.7511 -1.0777 0.6901,4-1|H 0.5734 -1.0886 -1.093,4-1|H 2.2067 0.8429 -1.2574,5-1|H 4.0353 0.5772 0.2857,6-1|H 3.0159 -0.5536 1.3522,6-1',
  'nitric acid amidino ester|CH3N3O3|19735089|3d|10|9|O 0.0156 -0.7027 -0.2069|O 1.1961 1.1672 0.3354|O 2.2197 -0.7616 -0.0967|N -2.1795 -0.883 0.2985|N 1.2411 -0.0216 0.0158,0-1,1-1,2-2|N -1.321 1.2351 -0.2823|C -1.1721 -0.0335 -0.0638,0-1,3-1,5-2|H -3.1278 -0.5491 0.432,3-1|H -2.0082 -1.8721 0.443,3-1|H -0.4372 1.6565 -0.5794,5-1',
  'nitric acid amino ester|H2N2O3|6327610|3d|7|6|O -0.6298 0.7367 0|O 0.3887 -1.2787 0|O 1.5767 0.6116 1.0E-4|N 0.5415 -0.0553 -1.0E-4,0-1,1-1,2-2|N -1.8771 -0.0142 0,0-1|H -2.3353 0.3868 -0.8167,4-1|H -2.3352 0.387 0.8169,4-1',
  'nitric acid azido ester|N4O3|20515844|3d|7|6|O -0.1783 0.497 1.0E-4|O -1.6175 -1.1806 0|O -2.3936 0.9136 -1.0E-4|N -1.5176 0.0464 1.0E-4,0-1,1-1,2-2|N 0.7755 -0.5302 -1.0E-4,0-1|N 1.935 -0.0815 0,4-2|N 2.9966 0.3354 0,5-2',
  'nitric acid butyl ester|C4H9NO3|13567|3d|17|16|O -0.8948 0.6104 0.0056|O -2.1272 -1.2295 -0.0067|O -3.1643 0.7444 -0.0084|N -2.1805 0.0010 -0.0039,0-1,1-1,2-2|C 1.4935 0.4399 0.0198|C 2.6921 -0.5046 0.0087,4-1|C 0.1765 -0.323 0.0098,0-1,4-1|C 4.0048 0.2614 -0.0248,5-1|H 1.5312 1.0918 0.9017,4-1|H 1.5301 1.1095 -0.8488,4-1|H 2.6402 -1.1632 -0.8661,5-1|H 2.6702 -1.1446 0.8983,5-1|H 0.1346 -0.9495 -0.8902,6-1|H 0.1247 -0.9551 0.9053,6-1|H 4.0724 0.8853 -0.9217,7-1|H 4.1037 0.9085 0.8525,7-1|H 4.8497 -0.4344 -0.0307,7-1',
  'nitric acid butyramido ester|C4H8N2O4|21075917|3d|18|17|O -0.8672 -1.6248 -0.0021|O 1.5877 -0.4992 -0.0015|O 2.7231 1.4503 0.0024|O 3.7986 -0.5072 -0.0068|N 0.424 0.2911 0.0037,1-1|N 2.8052 0.2202 -0.0018,1-1,2-1,3-2|C -3.2863 -0.212 0.0101|C -1.9565 0.5362 0.0097,6-1|C -4.4655 0.7465 -0.0176,6-1|C -0.7632 -0.4011 0.0040,0-2,4-1,7-1|H -3.3566 -0.8485 0.9002,6-1|H -3.3422 -0.8769 -0.8601,6-1|H -1.889 1.1797 -0.8758,7-1|H -1.8865 1.1765 0.8972,7-1|H -4.4426 1.371 -0.9163,8-1|H -5.4073 0.189 -0.0153,8-1|H -4.4575 1.4035 0.8581,8-1|H 0.5319 1.2994 0.0078,4-1',
  'nitric acid chloro ester|ClNO3|114934|3d|5|4|Cl 2.0399 0.0018 2.0E-4|O 0.5562 0.7838 -1.0E-4,0-1|O -0.3131 -1.2459 0|O -1.6926 0.5063 2.0E-4|N -0.5904 -0.0459 -2.0E-4,1-1,2-1,3-2',
  'nitric acid ethoxy ester|C2H5NO4|21432635|3d|12|11|O 0.8145 0.2498 -0.208|O -0.3426 -0.6364 -0.1336,0-1|O -1.4433 1.2721 0.0551|O -2.5792 -0.652 0.085|N -1.5682 0.0483 0.0147,1-1,2-1,3-2|C 1.9316 -0.5628 0.1197,0-1|C 3.1873 0.281 0.0672,5-1|H 1.7985 -0.9752 1.1257,5-1|H 2.0037 -1.3878 -0.5972,5-1|H 3.3211 0.7119 -0.9306,6-1|H 3.1184 1.119 0.7688,6-1|H 4.0697 -0.3154 0.3153,6-1',
  'nitric acid ethyl ester|C2H5NO3|12259|3d|11|10|O 0.2492 0.5594 1.0E-4|O -1.0698 -1.2208 0|O -2.0114 0.8002 -1.0E-4|N -1.0642 0.0107 1.0E-4,0-1,1-1,2-2|C 1.2754 -0.4217 0,0-1|C 2.6208 0.2722 -1.0E-4,4-1|H 1.2062 -1.0481 0.8976,4-1|H 1.2061 -1.0479 -0.8977,4-1|H 3.437 -0.4558 -2.0E-4,5-1|H 2.7226 0.9167 -0.8795,5-1|H 2.7226 0.9165 0.8795,5-1',
  'nitric acid ethynyl ester|C2HNO3|20317520|3d|7|6|O -0.075 -0.8729 -2.0E-4|O 0.6573 1.2875 -2.0E-4|O 2.0899 -0.4209 3.0E-4|N 0.9697 0.0927 -1.0E-4,0-1,1-1,2-2|C -1.2791 -0.3011 -4.0E-4,0-1|C -2.3628 0.2146 4.0E-4,4-3|H -3.3241 0.6727 0.0011,5-1',
  'nitric acid hydrazino ester|H3N3O3|21758530|3d|9|8|O 0.2277 -0.5756 0.12|O -1.0344 1.2304 -0.0613|O -2.0156 -0.775 -0.0507|N 1.3268 0.3781 0.1655,0-1|N -1.0581 4.0E-4 -0.0085,0-1,1-1,2-2|N 2.5535 -0.2583 -0.1651,3-1|H 1.3416 0.595 1.1618,3-1|H 2.5256 -0.5406 -1.1437,5-1|H 3.3102 0.4199 -0.0883,5-1',
  'nitric acid hydroxy ester|HNO4|65357|3d|6|5|O 0.6086 -0.7634 2.0E-4|O 1.8514 -0.0075 -2.0E-4,0-1|O -0.2909 1.2559 0|O -1.626 -0.5361 -2.0E-4|N -0.543 0.0512 2.0E-4,0-1,2-1,3-2|H 1.9911 -0.0477 -0.9617,1-1',
  'nitric acid isobutyl ester|C4H9NO3|10974|3d|17|16|O 0.5879 -0.4532 -0.2757|O 1.9026 1.1815 0.4324|O 2.8427 -0.7371 -0.2056|N 1.8976 0.0268 0.0042,0-1,1-1,2-2|C -1.8044 -0.1046 -0.333|C -0.4349 0.4959 -0.0037,0-1,4-1|C -2.0874 -1.3457 0.5161,4-1|C -2.9041 0.9363 -0.1346,4-1|H -1.8033 -0.4201 -1.3841,4-1|H -0.2858 1.3882 -0.6257,5-1|H -0.4135 0.7826 1.0561,5-1|H -3.0698 -1.765 0.2736,6-1|H -2.0769 -1.1061 1.5849,6-1|H -1.342 -2.1271 0.3363,6-1|H -3.8834 0.5225 -0.3978,7-1|H -2.7308 1.8116 -0.7695,7-1|H -2.9486 1.2755 0.906,7-1',
  'nitric acid isopropenyl ester|C3H5NO3|18690581|3d|12|11|O 0.1097 0.0634 0.8222|O 0.9783 -0.0799 -1.2868|O 2.2822 0.0078 0.5171|N 1.2016 -0.0209 -0.0745,0-1,1-1,2-2|C -1.1249 0.0693 0.2026,0-1|C -1.7589 -1.2662 -0.0188,4-1|C -1.6882 1.2265 -0.1618,4-2|H -1.132 -1.8915 -0.6619,5-1|H -1.8913 -1.7819 0.9378,5-1|H -2.7425 -1.1795 -0.4919,5-1|H -1.1904 2.1729 0.0217,6-1|H -2.6566 1.2541 -0.6492,6-1',
  'nitric acid isopropoxy ester|C3H7NO4|21611700|3d|15|14|O -0.512 -0.5548 0.0288|O 0.5677 0.2789 0.5439,0-1|O 1.7967 -0.9645 -0.8099|O 2.7826 0.6325 0.4028|N 1.8314 -0.0397 0.0013,1-1,2-1,3-2|C -1.7052 0.1784 0.2884,0-1|C -1.8761 1.2502 -0.7773,5-1|C -2.8852 -0.7809 0.3218,5-1|H -1.6311 0.6533 1.2753,5-1|H -1.9061 0.8044 -1.7777,6-1|H -2.7961 1.8218 -0.6211,6-1|H -1.0321 1.9479 -0.7699,6-1|H -2.9864 -1.3096 -0.6323,7-1|H -3.8212 -0.2553 0.5332,7-1|H -2.7322 -1.5464 1.0902,7-1',
  'nitric acid isopropyl ester|C3H7NO3|15575|3d|14|13|O -0.0108 -0.7688 -0.0072|O 1.2373 0.8248 0.8843|O 2.1668 -0.5349 -0.6188|N 1.2463 -0.1116 0.0842,0-1,1-1,2-2|C -1.1189 0.0902 0.244,0-1|C -1.1163 1.2212 -0.773,4-1|C -2.4044 -0.7209 0.1865,4-1|H -1.0582 0.4984 1.2614,4-1|H -2.0345 1.8133 -0.6935,5-1|H -0.2815 1.9171 -0.654,5-1|H -1.054 0.8256 -1.7934,5-1|H -3.2803 -0.0986 0.3937,6-1|H -2.3739 -1.5366 0.917,6-1|H -2.5289 -1.1856 -0.7979,6-1',
  'nitric acid methoxy ester|CH3NO4|123510|3d|9|8|O 1.3114 -0.4415 -3.0E-4|O 0.25 0.5598 6.0E-4,0-1|O -1.0539 -1.2261 -1.0E-4|O -1.9838 0.8059 -7.0E-4|N -1.048 0.0047 6.0E-4,1-1,2-1,3-2|C 2.5243 0.2973 -2.0E-4,0-1|H 2.5846 0.9201 0.8969,5-1|H 2.584 0.9211 -0.8967,5-1|H 3.3607 -0.4062 -9.0E-4,5-1',
  'nitric acid methoxymethyl ester|C2H5NO4|23581247|3d|12|11|O 2.1061 0.1711 -0.5006|O -0.1611 -0.4516 -0.2304|O -1.6916 1.1477 0.2908|O -2.3005 -0.9736 -0.0263|N -1.4959 -0.0432 0.0372,1-1,2-1,3-2|C 0.7883 0.6144 -0.1635,0-1,1-1|C 2.7546 -0.4649 0.5929,0-1|H 0.5258 1.3721 -0.9104,5-1|H 0.7917 1.0781 0.8312,5-1|H 3.7377 -0.8066 0.2584,6-1|H 2.1788 -1.3319 0.9304,6-1|H 2.8934 0.2405 1.4178,6-1',
  'nitric acid methyl ester|CH3NO3|11724|3d|8|7|O -0.6611 0.6872 0.2537|O 0.3721 -1.2592 0.0634|O 1.5748 0.606 -0.1519|N 0.5408 -0.0395 0.0345,0-1,1-1,2-2|C -1.8265 0.0055 -0.1997,0-1|H -2.6461 0.7291 -0.2346,4-1|H -2.1037 -0.7871 0.5025,4-1|H -1.6902 -0.3969 -1.2094,4-1',
  'nitric acid methylol ester|CH3NO4|20471827|3d|9|8|O -0.2535 0.5647 -0.0018|O -2.5712 0.2368 0.0019|O 1.1357 -1.2358 8.0E-4|O 1.9406 0.8435 0.0011|N 1.0485 -0.0058 -5.0E-4,0-1,2-1,3-2|C -1.3 -0.4035 -0.0015,0-1,1-1|H -1.2479 -1.0087 -0.9127,5-1|H -1.2389 -1.0503 0.8812,5-1|H -2.7887 0.4345 0.9287,1-1',
  'nitric acid nitroso ester|N2O4|519198|3d|6|5|O 0.2522 -0.5668 2.0E-4|O -1.0338 1.231 0|O -2.0016 -0.78 -2.0E-4|O 2.5049 -0.2544 -1.0E-4|N -1.0457 -5.0E-4 2.0E-4,0-1,1-1,2-2|N 1.3241 0.3707 -1.0E-4,0-1,3-2',
  'nitric acid propyl ester|C3H7NO3|12307|3d|14|13|O 0.3526 -0.6306 6.0E-4|O 1.4954 1.2664 0.0014|O 2.626 -0.6554 -0.0038|N 1.6076 0.0399 -6.0E-4,0-1,1-1,2-2|C -2.0403 -0.5742 0.0050|C -0.7623 0.2503 0.0040,0-1,4-1|C -3.2789 0.3036 -0.0066,4-1|H -2.0492 -1.2409 -0.8658,4-1|H -2.0557 -1.2286 0.8849,4-1|H -0.747 0.8822 -0.8931,5-1|H -0.7445 0.8805 0.9022,5-1|H -3.303 0.9371 -0.899,6-1|H -4.182 -0.3148 -0.0052,6-1|H -3.3095 0.951 0.8755,6-1',
  'nitric acid sec-butyl ester|C4H9NO3|79123|3d|17|16|O -0.1641 -0.5166 -0.313|O -1.6411 0.2636 1.1361|O -2.3922 -0.7372 -0.7093|N -1.5219 -0.3195 0.0578,0-1,1-1,2-2|C 0.7102 0.4951 0.1792,0-1|C 2.1441 0.167 -0.2424,4-1|C 0.2665 1.8416 -0.3766,4-1|C 2.5985 -1.194 0.2682,5-1|H 0.6935 0.5147 1.277,4-1|H 2.2161 0.1589 -1.337,5-1|H 2.8291 0.939 0.1268,5-1|H 0.1548 1.7955 -1.4661,6-1|H -0.6902 2.1879 0.0235,6-1|H 1.004 2.6171 -0.1425,6-1|H 1.9895 -2.0023 -0.1483,7-1|H 2.537 -1.2429 1.36,7-1|H 3.6385 -1.3759 -0.0211,7-1',
  'nitric acid tert-butoxy ester|C4H9NO4|170688|3d|18|17|O -0.2858 -0.6469 2.0E-4|O 0.7008 0.4254 -7.0E-4,0-1|O 2.1244 -1.2667 2.0E-4|O 2.9124 0.8244 8.0E-4|N 2.0338 -0.0392 -6.0E-4,1-1,2-1,3-2|C -1.5515 0.0146 1.0E-4,0-1|C -1.6471 0.8809 -1.255,5-1|C -2.6337 -1.0628 -0.0069,5-1|C -1.6534 0.8704 1.2618,5-1|H -1.4334 0.2897 -2.153,6-1|H -2.6475 1.3151 -1.3592,6-1|H -0.9316 1.7104 -1.248,6-1|H -2.5384 -1.7161 0.868,7-1|H -2.5345 -1.7085 -0.887,7-1|H -3.6387 -0.6284 -0.0072,7-1|H -0.9345 1.697 1.2669,8-1|H -2.653 1.3071 1.3629,8-1|H -1.4478 0.2708 2.1561,8-1',
  'nitric acid tert-butyl ester|C4H9NO3|164756|3d|17|16|O 0.1139 0.0117 0.8677|O 1.7831 1.133 -0.046|O 1.8763 -1.0947 -0.05|N 1.3668 3.0E-4 0.1996,0-1,1-1,2-2|C -1.0018 -0.0077 -0.0235,0-1|C -0.9277 -1.2793 -0.8676,4-1|C -2.2702 -5.0E-4 0.827,4-1|C -0.9404 1.2373 -0.9072,4-1|H -0.7664 -2.1632 -0.2399,5-1|H -1.8584 -1.4275 -1.4276,5-1|H -0.122 -1.2516 -1.6088,5-1|H -2.3029 0.8874 1.4689,6-1|H -2.294 -0.8676 1.4969,6-1|H -3.1742 -0.0149 0.2096,6-1|H -0.1386 1.1926 -1.652,7-1|H -1.8744 1.3589 -1.4683,7-1|H -0.7871 2.1428 -0.3091,7-1',
  'nitric acid vinyl ester|C2H3NO3|20146968|3d|9|8|O 0.2167 -0.6377 -0.1169|O -1.0368 1.266 0.0353|O -1.9782 -0.7525 0.0763|N -1.0295 0.032 0.019,0-1,1-1,2-2|C 1.2977 0.1931 -0.2169,0-1|C 2.53 -0.101 0.2031,4-2|H 1.1182 1.1265 -0.7326,4-1|H 3.3446 0.6001 0.0605,5-1|H 2.7424 -1.0436 0.695,5-1',
  'nitric acid|HNO3|944|3d|5|4|O -0.0416 -1.3017 1.0E-4|O -1.1005 0.6377 1.0E-4|O 1.1387 0.5685 1.0E-4|N 0.0034 0.0956 -4.0E-4,0-1,1-1,2-2|H 0.9095 -1.5016 2.0E-4,0-1',
  'nitric hydrazide|H3N3O2|18347975|3d|8|7|O 0.4578 1.2714 -0.052|O 1.514 -0.6642 0.1399|N -0.6486 -0.655 -0.2412|N 0.5118 0.0368 -0.0269,0-1,1-2,2-1|N -1.835 0.011 0.1802,2-1|H -0.554 -1.5796 0.1735,2-1|H -2.6374 -0.5826 -0.0262,4-1|H -1.9639 0.8559 -0.3758,4-1',
  'nitrilomethane|CN|5359238|2d|2|1|N 3.0 0|C 2.0 0,0-3',
  'nitrocarbamic acid|CH2N2O4|19704539|3d|9|8|O 2.2258 0.8821 -2.0E-4|O 1.3694 -1.2054 1.0E-4|O -1.2688 -1.2026 -1.0E-4|O -2.2227 0.8078 0|N -0.0186 0.6834 2.0E-4|N -1.2679 0.0292 0,2-1,3-2,4-1|C 1.1828 0.0054 2.0E-4,0-1,1-2,4-1|H -0.0546 1.6974 2.0E-4,4-1|H 3.0907 0.4192 -4.0E-4,0-1',
  'nitroformaldehyde|CHNO3|11434909|3d|6|5|O -1.4926 0.7648 0|O -0.5987 -1.261 1.0E-4|O 1.8545 -0.0358 -1.0E-4|N -0.5458 -0.0275 -3.0E-4,0-1,1-2|C 0.7827 0.5596 2.0E-4,2-2,3-1|H 0.7456 1.6626 8.0E-4,4-1',
  'nitroformamide|CH2N2O3|21653844|3d|8|7|O -1.3132 1.1587 6.0E-4|O 1.2215 -1.1591 5.0E-4|O 1.4073 1.0433 -4.0E-4|N 0.7634 -0.0114 1.0E-4,1-1,2-2|N -1.3751 -1.1202 -3.0E-4|C -0.7039 0.0887 -4.0E-4,0-2,3-1,4-1|H -0.8872 -2.0103 -5.0E-4,4-1|H -2.3891 -1.1541 -1.0E-4,4-1',
  'nitroformic acid vinyl ester|C3H3NO4|23174752|3d|11|10|O -0.7793 0.5378 -0.2304|O 0.05 -1.6091 -0.0394|O 2.4998 -0.5247 0.1855|O 1.5827 1.4778 -1.0E-4|N 1.5424 0.2439 0.0472,2-1,3-2|C 0.2244 -0.394 -0.0714,0-1,1-2,4-1|C -2.0501 0.0080 -0.3573,0-1|C -3.0699 0.2603 0.4659,6-2|H -2.1367 -0.6359 -1.2227,6-1|H -4.0412 -0.1896 0.2945,7-1|H -2.9489 0.9169 1.3202,7-1',
  'nitroformic acid|CHNO4|88689|3d|7|6|O 1.2884 -1.164 -1.0E-4|O 1.3763 1.0962 2.0E-4|O -1.3369 1.0995 -1.0E-4|O -1.2776 -1.1106 3.0E-4|N -0.7557 0.0094 -3.0E-4,2-1,3-2|C 0.7054 0.0695 -1.0E-4,0-1,1-2,4-1|H 2.2676 -1.1037 1.0E-4,0-1',
  'nitroformonitrile|CN2O2|15798559|3d|5|4|O -1.1418 -1.1067 1.0E-4|O -1.1417 1.1067 1.0E-4|N -0.5963 0 -3.0E-4,0-1,1-2|N 2.0201 0 1.0E-4|C 0.8597 0 -1.0E-4,2-1,3-3',
  'nitromethane|CH3NO2|6375|3d|7|6|O -0.67 -1.0954 0.0017|O -0.6471 1.1078 0.0017|N -0.0737 0 -0.0048,0-1,1-2|C 1.3908 -0.0123 0.0014,2-1|H 1.7487 0.8472 -0.5696,3-1|H 1.7367 -0.9399 -0.4602,3-1|H 1.7158 0.0483 1.0418,3-1',
  'nitromethanol|CH3NO3|20221655|3d|8|7|O -1.7462 0.0024 0.4547|O 1.0331 1.1065 0.1315|O 1.0482 -1.0969 0.1409|N 0.5222 3.0E-4 -0.0819,1-1,2-2|C -0.8573 -0.0123 -0.6452,0-1,3-1|H -0.9865 0.8805 -1.2624,4-1|H -0.9823 -0.9243 -1.2348,4-1|H -2.6483 -0.0053 0.0922,0-1',
  'nitromethylamine|CH4N2O2|61148|3d|9|8|O -1.0055 1.1105 0.1305|O -1.0346 -1.0925 0.1479|N -0.5005 4.0E-4 -0.085,0-1,1-2|N 1.6763 0.0032 0.5034|C 0.8642 -0.0217 -0.6968,2-1,3-1|H 0.9877 0.8622 -1.3267,4-1|H 0.9728 -0.9462 -1.2683,4-1|H 1.5826 0.9042 0.9725,3-1|H 2.6595 -0.0714 0.2445,3-1',
  'nitromethylcarbamic acid|C2H4N2O4|19937039|3d|12|11|O -2.6506 -0.6056 0.618|O 1.7097 1.2595 0.3399|O 2.4713 -0.806 0.4373|O -1.6497 1.2437 -0.2254|N -0.5846 -0.8221 -0.28|N 1.6939 0.0634 0.0248,1-1,2-2|C 0.6293 -0.3743 -0.9261,4-1,5-1|C -1.6194 0.0415 0.0114,0-1,3-2,4-1|H 0.4226 0.4686 -1.5936,6-1|H 1.0365 -1.2041 -1.512,6-1|H -0.6718 -1.7993 -0.0181,4-1|H -3.3901 0.0036 0.8287,0-1',
  'nitrogen dioxide|NO2+|3609161|3d|3|2|O -1.3359 0 -1.0E-4|O 1.3359 0 -1.0E-4|N 0 -1.0E-4 1.0E-4,0-2,1-2',
  'nitrooxy(oxido)ammonium|H2N2O4|22107609|3d|8|7|O 0.2574 0.5584 0.017|O 2.4926 0.2695 -0.0237|O -1.0434 -1.2305 -0.0091|O -1.9825 0.7966 -0.0063|N 1.3175 -0.3945 0.0236,0-1,1-1|N -1.0417 5.0E-4 -0.0016,0-1,2-1,3-2|H 1.2318 -0.9918 0.8687,4-1|H 1.1975 -1.0437 -0.7778,4-1',
  'nitrosocarbamic acid|CH2N2O3|148589|3d|8|7|O 1.9158 -0.9487 -3.0E-4|O 1.2965 1.2309 -1.0E-4|O -2.4853 -0.2477 -1.0E-4|N -0.2811 -0.4794 3.0E-4|N -1.4337 0.3998 -2.0E-4,2-2,3-1|C 0.9878 0.0451 3.0E-4,0-1,1-2,3-1|H -0.4675 -1.4761 3.0E-4,3-1|H 2.8304 -0.5941 -6.0E-4,0-1',
  'nitrosocyanamide|CHN3O|18949956|3d|6|5|O -2.2393 0.0143 0|N -0.0936 0.5787 0|N -1.1013 -0.4661 0,0-2,1-1|N 2.265 -0.2546 0|C 1.1693 0.1279 0,1-1,3-3|H -0.3892 1.4641 -0.4281,1-1',
  'nitrosoethane|C2H5NO|79124|3d|9|8|O 1.5957 0.1145 -0.3237|N 0.6369 0.1406 0.4672,0-2|C -0.5258 -0.5993 -0.022,1-1|C -1.7067 0.3442 -0.1215,2-1|H -0.3063 -1.0505 -0.9949,2-1|H -0.7278 -1.398 0.6974,2-1|H -2.5939 -0.1957 -0.4679,3-1|H -1.9437 0.7943 0.8492,3-1|H -1.5092 1.1581 -0.8281,3-1',
  'nitrosoethylene|C2H3NO|143188|3d|7|6|O -1.6518 0.1593 0|N -0.5699 -0.4359 0,0-2|C 0.4847 0.372 0,1-1|C 1.7369 -0.0953 0,2-2|H 0.3337 1.4489 0,2-1|H 2.5763 0.5925 0,3-1|H 1.9593 -1.1579 0,3-1',
  'nitrosomethane|CH3NO|70075|3d|6|5|O 1.0794 0.2772 0|N 0.0989 -0.4899 0,0-2|C -1.1783 0.2128 0,1-1|H -1.7302 -0.0867 0.8933,2-1|H -1.7302 -0.0867 -0.8933,2-1|H -1.0311 1.2956 0,2-1',
  'nitrosomethanol|CH3NO2|522851|3d|7|6|O 1.7323 0.1713 -0.2563|O -1.6133 -0.1333 -0.3085|N -0.6766 0.3975 0.2987,1-2|C 0.5576 -0.4355 0.2661,0-1,2-1|H 0.3642 -1.3545 -0.2973,3-1|H 0.76 -0.7124 1.305,3-1|H 1.5425 0.4239 -1.1761,0-1',
  'nitrosomethoxymethylamine|C2H6N2O2|23619351|3d|12|11|O -0.5651 0.3176 -0.0927|O 2.7244 0.0313 0.4853|N -2.932 0.3352 0.1533|N 1.8905 0.2777 -0.3932,1-2|C -1.7356 -0.487 0.0371,0-1,2-1|C 0.6177 -0.4748 -0.1898,0-1,3-1|H -1.8287 -1.1378 -0.8392,4-1|H -1.6477 -1.1114 0.9327,4-1|H 0.7176 -1.0882 0.7136,5-1|H 0.5364 -1.1387 -1.0578,5-1|H -3.7532 -0.2667 0.1972,2-1|H -3.0352 0.8973 -0.6903,2-1',
  'nitrosomethyl(propyl)amine|C4H10N2O|23617309|3d|17|16|O 3.3349 0.0907 0.5288|N 0.0756 -0.3947 -0.0867|N 2.53 -0.2809 -0.3329,0-2|C -1.1548 0.3872 -0.0637,1-1|C -2.3628 -0.5307 0.1063,3-1|C -3.6623 0.2594 0.112,4-1|C 1.2393 0.469 -0.2638,1-1,2-1|H -1.1291 1.1117 0.7594,3-1|H -1.2589 0.9472 -1.001,3-1|H -2.3951 -1.265 -0.7078,4-1|H -2.2815 -1.0915 1.0454,4-1|H 0.1646 -0.9124 0.7877,1-1|H -3.6789 0.9816 0.9345,5-1|H -3.7941 0.8052 -0.8277,5-1|H -4.5154 -0.4152 0.2353,5-1|H 1.308 1.2028 0.5481,6-1|H 1.1738 1.0083 -1.2151,6-1',
  'nitrosomethyl(vinyl)amine|C3H6N2O|19428782|3d|12|11|O -2.6863 -0.3854 -0.3875|N 0.5325 -0.1118 0.2112|N -1.8771 -0.026 0.4751,0-2|C -0.6717 0.6199 -0.1175,1-1,2-1|C 1.7761 0.2825 -0.1651,1-1|C 2.9265 -0.3793 -0.0162,4-2|H -0.635 1.6312 0.3005,3-1|H -0.7974 0.6894 -1.2038,3-1|H 0.4533 -1.0174 0.6636,1-1|H 1.7859 1.2524 -0.6531,4-1|H 3.8581 0.0483 -0.3702,5-1|H 2.959 -1.3537 0.4591,5-1',
  'nitrosomethylamine|CH4N2O|20775784|3d|8|7|O 1.5951 -0.1005 -0.3409|N -1.7142 -0.3221 -0.121|N 0.6734 -0.1283 0.4825,0-2|C -0.5543 0.551 -0.0206,1-1,2-1|H -0.7619 1.3553 0.6918,3-1|H -0.3414 1.005 -0.9943,3-1|H -2.5137 0.2158 -0.4533,1-1|H -1.5435 -1.038 -0.8265,1-1',
  'nitrosomethylurea|C2H5N3O2|104823|3d|12|11|O -1.1458 1.316 0.3362|O 2.4779 0.7425 -0.2592|N -0.3766 -0.8703 0.1474|N -2.5119 -0.3272 -0.5053|N 1.9249 -0.3522 -0.414,1-2|C 0.9535 -0.6486 0.6722,2-1,4-1|C -1.3219 0.1399 0.0228,0-2,2-1,3-1|H 1.2866 -1.5692 1.1582,5-1|H 0.942 0.1696 1.3989,5-1|H -0.6224 -1.8055 -0.163,2-1|H -3.2992 0.2945 -0.6563,3-1|H -2.6371 -1.3017 -0.7572,3-1',
  'nitrosooxycarbamic acid|CH2N2O4|21667882|3d|9|8|O -0.8416 -0.2483 0.0117|O 2.5314 0.8074 0.029|O 1.6702 -1.2878 -0.0093|O -3.1118 -0.284 0.0221|N 0.2943 0.5754 -0.0301,0-1|N -2.0392 0.5117 -0.0183,0-1,3-2|C 1.4967 -0.0745 -0.0052,1-1,2-2,4-1|H 0.1687 1.5815 -0.0282,4-1|H 3.3996 0.3509 0.0481,1-1',
  'nitrosourea|CH3N3O2|105035|3d|9|8|O 1.2627 -1.2468 -1.0E-4|O -2.491 0.2595 -1.0E-4|N -0.2858 0.486 3.0E-4|N 1.963 0.9387 -2.0E-4|N -1.441 -0.3908 -1.0E-4,1-2,2-1|C 0.992 -0.0467 2.0E-4,0-2,2-1,3-1|H -0.471 1.4829 5.0E-4,2-1|H 2.9501 0.7045 -5.0E-4,3-1|H 1.7201 1.9236 0,3-1',
  'nitrosyl chloride|ClNO|17601|3d|3|2|Cl 1.3369 -0.1901 0|O -1.1098 -0.3368 0|N -0.2271 0.5269 0,0-1,1-2',
  'nitrosyl hydride|HNO|945|3d|3|2|O -0.6175 0 0|N 0.6175 0 0,0-2|H 0.9797 0.6825 0.6518,1-1',
  'nitrourea|CH3N3O3|62372|3d|10|9|O 1.3493 -1.2188 0.0011|O -2.2253 0.8167 8.0E-4|O -1.2789 -1.197 -0.0013|N -0.0223 0.6841 -2.0E-4|N -1.2734 0.0347 0,1-1,2-2,3-1|N 2.2614 0.8801 -8.0E-4|C 1.1891 2.0E-4 4.0E-4,0-2,3-1,5-1|H -0.0582 1.698 2.0E-4,3-1|H 3.218 0.5424 -9.0E-4,5-1|H 2.1245 1.8853 -0.0015,5-1',
  'nitrous acid (1-methyl-2-nitro-ethyl) ester|C3H6N2O4|20502309|3d|15|14|O 1.0927 0.1358 -0.4128|O -1.7217 1.4703 -0.5893|O -2.5871 0.1667 0.9618|O 2.9714 1.3193 0.0537|N -1.8592 0.3735 -0.023,1-1,2-2|N 2.1309 0.3926 0.5229,0-1,3-2|C 0.2254 -0.8569 0.1337,0-1|C -1.1185 -0.7782 -0.5737,4-1,6-1|C 0.866 -2.2231 -0.0732,6-1|H 0.0841 -0.6929 1.2126,6-1|H -1.0188 -0.6161 -1.6521,7-1|H -1.7371 -1.6643 -0.3959,7-1|H 1.0771 -2.399 -1.1341,8-1|H 1.8218 -2.3039 0.4551,8-1|H 0.2137 -3.0242 0.2892,8-1',
  'nitrous acid (2-hydroxy-1-methyl-ethyl) ester|C3H7NO3|24744226|3d|14|13|O 0.4957 -0.1946 -0.3746|O -1.9268 -1.4929 0.148|O 2.712 -0.6375 -0.1722|N 1.6756 -0.0147 0.3967,0-1,2-2|C -0.5775 0.487 0.273,0-1|C -1.8891 -0.1164 -0.2131,1-1,4-1|C -0.49 1.9691 -0.0577,4-1|H -0.516 0.3338 1.36,4-1|H -2.7487 0.3874 0.2397,5-1|H -1.9669 -0.0581 -1.3039,5-1|H -0.485 2.129 -1.1418,6-1|H -1.334 2.5187 0.3711,6-1|H 0.4329 2.413 0.33,6-1|H -2.772 -1.8489 -0.1752,1-1',
  'nitrous acid (2-hydroxy-1-methylol-ethyl) ester|C3H7NO4|10192565|3d|15|14|O 0.8365 -0.4799 -0.2091|O -1.2514 -2.2614 0.1847|O -1.9081 1.9014 0.1543|O 3.0529 -0.0142 -0.1101|N 1.8433 0.3888 0.2897,0-1,3-2|C -0.4337 -0.0070 0.245,0-1|C -1.505 -0.9452 -0.2952,1-1,5-1|C -0.6345 1.4174 -0.2594,2-1,5-1|H -0.4626 -0.0452 1.3428,5-1|H -1.4901 -0.9851 -1.3895,6-1|H -2.5065 -0.653 0.0333,6-1|H -0.581 1.4569 -1.3536,7-1|H 0.1118 2.1158 0.1311,7-1|H -0.3584 -2.5114 -0.1084,1-1|H -2.0009 2.8013 -0.2023,2-1',
  'nitrous acid (2-methoxy-1-methyl-ethyl) ester|C4H9NO3|19016700|3d|17|16|O 1.8179 -0.7015 0.2417|O -0.8478 -0.218 -0.3542|O -2.8253 -1.3179 -0.1863|N -2.0547 -0.3832 0.3777,1-1,2-2|C -0.0633 0.787 0.2864,1-1|C 1.3887 0.6023 -0.1361,0-1,4-1|C -0.591 2.1551 -0.1181,4-1|C 3.1755 -0.9238 -0.1111,0-1|H -0.1162 0.6634 1.3776,4-1|H 1.4789 0.6963 -1.2253,5-1|H 2.0239 1.3561 0.3434,5-1|H -0.6053 2.2632 -1.2085,6-1|H -1.6194 2.3062 0.2264,6-1|H 0.0259 2.9554 0.3029,6-1|H 3.4505 -1.9356 0.199,7-1|H 3.8278 -0.212 0.404,7-1|H 3.3095 -0.8427 -1.1941,7-1',
  'nitrous acid (N\',N\'-diethylhydrazino) ester|C4H11N3O2|9793784|3d|20|19|O 1.4829 -0.2439 0.2205|O 3.7515 -0.3254 0.2456|N -0.9088 -0.0238 0.2089|N 0.336 0.4451 -0.3517,0-1,2-1|N 2.6939 0.3027 -0.2759,0-1,1-2|C -1.9802 0.8682 -0.2389,2-1|C -1.1456 -1.3795 -0.2904,2-1|C -1.7616 2.2848 0.2646,5-1|C -2.4681 -1.9283 0.2173,6-1|H -2.0848 0.8775 -1.3319,5-1|H -2.9419 0.5551 0.1811,5-1|H -1.1305 -1.425 -1.3877,6-1|H -0.3537 -2.0482 0.0705,6-1|H -1.5437 2.3038 1.3382,7-1|H -0.9583 2.8034 -0.268,7-1|H -2.6718 2.8745 0.1068,7-1|H -2.5833 -1.7785 1.2963,8-1|H -3.3293 -1.4915 -0.2975,8-1|H -2.51 -3.0078 0.0327,8-1|H 0.5132 1.381 0.0114,3-1',
  'nitrous acid 1-chloroethyl ester|C2H4ClNO2|22366583|3d|10|9|Cl 2.1993 1.0693 -0.0463|O -0.3087 0.407 -0.2625|O -2.576 0.2459 -0.1904|N -1.4405 -0.1921 0.3605,1-1,2-2|C 0.8858 -0.0785 0.3449,0-1,1-1|C 1.2399 -1.4516 -0.2063,4-1|H 0.7987 -0.095 1.4377,4-1|H 1.3047 -1.4339 -1.3002,5-1|H 0.4697 -2.1873 0.0486,5-1|H 2.1927 -1.8104 0.1964,5-1',
  'nitrous acid 1-ethoxyethyl ester|C4H9NO3|20570630|3d|17|16|O 1.3039 0.4371 0.2276|O -0.956 -0.2396 0.3755|O -3.0434 -1.1237 0.1927|N -2.1578 -0.3075 -0.3857,1-1,2-2|C -0.0277 0.6396 -0.2657,0-1,1-1|C 1.9457 -0.6692 -0.3927,0-1|C -0.4043 2.0784 0.0684,4-1|C 3.3395 -0.8152 0.1799,5-1|H -0.0363 0.5026 -1.3563,4-1|H 1.3705 -1.5829 -0.2074,5-1|H 2.0106 -0.5021 -1.4736,5-1|H -0.4204 2.2289 1.154,6-1|H -1.396 2.3401 -0.3126,6-1|H 0.3288 2.7778 -0.3467,6-1|H 3.9228 0.0963 0.0121,7-1|H 3.2968 -0.9707 1.263,7-1|H 3.8638 -1.6589 -0.2774,7-1',
  'nitrous acid 1-methoxyethyl ester|C3H7NO3|20570627|3d|14|13|O 1.7964 0.0848 0.3188|O -0.561 0.2114 0.3958|O -2.7896 0.5999 0.1629|N -1.7202 0.0453 -0.4147,1-1,2-2|C 0.5667 -0.3909 -0.2459,0-1,1-1|C 0.5252 -1.8949 -0.0018,4-1|C 2.1827 1.3445 -0.2151,0-1|H 0.5638 -0.1933 -1.3272,4-1|H 0.5081 -2.1094 1.073,5-1|H 1.4145 -2.3802 -0.417,5-1|H -0.3649 -2.3555 -0.4411,5-1|H 3.1024 1.6618 0.2837,6-1|H 1.4078 2.0945 -0.0309,6-1|H 2.3796 1.2605 -1.2881,6-1',
  'nitrous acid 2-(2-hydroxyethoxy)ethyl ester|C4H9NO4|23368959|3d|18|17|O 1.1644 -0.3693 0.0116|O -2.3902 0.3804 0.0041|O 4.7421 0.2691 -0.0179|O -4.6599 0.268 0.0026|N -3.5387 -0.4587 -0.0098,1-1,3-2|C 0.0028 0.4487 0.0050,0-1|C 2.3526 0.4127 0.0033,0-1|C -1.2271 -0.4384 -0.0099,1-1,5-1|C 3.554 -0.5126 0.0109,2-1,6-1|H 0.0020 1.1005 -0.8773,5-1|H -0.0109 1.0919 0.8933,5-1|H 2.3788 1.0506 -0.8885,6-1|H 2.3805 1.0683 0.8821,6-1|H -1.215 -1.1002 0.8662,7-1|H -1.2146 -1.0711 -0.9071,7-1|H 3.5385 -1.1754 -0.8606,8-1|H 3.5558 -1.1385 0.9095,8-1|H 5.4908 -0.3513 -0.0122,2-1',
  'nitrous acid 2-ethoxyethyl ester|C4H9NO3|11040683|3d|17|16|O 1.7667 0.2912 -0.0082|O -1.8072 -0.3687 -0.0028|O -4.0733 -0.1985 -0.0059|N -2.934 0.4995 0.0043,1-1,2-2|C 0.5833 -0.4979 0.0012,0-1|C 2.9332 -0.5198 0.0067,0-1|C -0.6237 0.4204 0.0086,1-1,4-1|C 4.1551 0.3738 -0.0040,5-1|H 0.5551 -1.1455 -0.8835,4-1|H 0.565 -1.1439 0.8873,4-1|H -0.5933 1.0765 -0.8713,6-1|H -0.5965 1.0579 0.9021,6-1|H 2.9403 -1.1429 0.9081,5-1|H 2.9439 -1.17 -0.8752,5-1|H 5.0736 -0.2196 0.0070,7-1|H 4.1578 1.0127 -0.8934,7-1|H 4.1539 1.0392 0.8656,7-1',
  'nitrous acid 2-hydroxyethyl ester|C2H5NO3|14571348|3d|11|10|O -0.6284 0.3891 3.0E-4|O 2.9497 -0.2484 0.0083|O -2.8932 0.2048 0.0050|N -1.7496 -0.4861 -0.0017,0-1,2-2|C 0.5601 -0.3926 -0.0070,0-1|C 1.7613 0.5332 -0.0049,1-1,4-1|H 0.5919 -1.0438 0.8765,4-1|H 0.5911 -1.0351 -0.8968,4-1|H 1.7547 1.1953 0.8672,5-1|H 1.7661 1.1678 -0.8969,5-1|H 2.9441 -0.7764 0.8249,1-1',
  'nitrous acid 2-hydroxypropyl ester|C3H7NO3|16739326|3d|14|13|O -1.6115 1.3457 -0.2379|O 0.8835 0.1713 0.2343|O 3.1499 0.2513 0.1053|N 2.0683 -0.4482 -0.2501,1-1,2-2|C -1.5099 0.048 0.3463,0-1|C -0.2363 -0.6097 -0.1694,1-1,4-1|C -2.744 -0.7584 -0.0285,4-1|H -1.45 0.1821 1.432,4-1|H -0.1475 -1.6251 0.2371,5-1|H -0.2592 -0.6583 -1.266,5-1|H -2.8454 -0.8393 -1.1164,6-1|H -2.7052 -1.7656 0.3974,6-1|H -3.6505 -0.2623 0.3348,6-1|H -2.4194 1.7609 0.1095,0-1',
  'nitrous acid 2-methoxyethyl ester|C3H7NO3|19016706|3d|14|13|O 1.813 -0.4114 0.3333|O -0.9088 -0.0606 -0.2165|O -3.0522 -0.8085 -0.1133|N -2.2385 0.1985 0.2173,1-1,2-2|C 1.3353 0.7689 -0.3008,0-1|C -0.0852 1.037 0.1582,1-1,4-1|C 3.1364 -0.724 -0.0781,0-1|H 1.9788 1.6166 -0.0409,4-1|H 1.3514 0.62 -1.3868,4-1|H -0.4535 1.9605 -0.3047,5-1|H -0.1028 1.1436 1.2502,5-1|H 3.4526 -1.6328 0.4409,6-1|H 3.8224 0.0862 0.1874,6-1|H 3.1699 -0.9087 -1.1562,6-1',
  'nitrous acid 2-methylallyl ester|C4H7NO2|21559047|3d|14|13|O -0.8312 0.1143 -0.2021|O -3.0944 0.2286 -0.3842|N -2.0886 -0.3049 0.3152,0-1,1-2|C 1.5398 -0.0473 0.0422|C 0.202 -0.4782 0.5733,0-1,3-1|C 1.8371 1.4244 0.068,3-1|C 2.4354 -0.9369 -0.4124,3-2|H 0.1031 -1.5715 0.5422,4-1|H 0.1147 -0.1586 1.6201,4-1|H 1.1334 1.97 -0.5687,5-1|H 2.8483 1.6466 -0.2891,5-1|H 1.7538 1.8103 1.0892,5-1|H 2.2215 -2.0005 -0.4219,6-1|H 3.4038 -0.6223 -0.787,6-1',
  'nitrous acid 2-nitrosooxyethyl ester|C2H4N2O4|17952161|3d|12|11|O 1.3809 0.0252 -0.2267|O -1.3809 0.0252 0.2267|O 3.3869 1.0913 -0.17|O -3.3869 1.0914 0.17|N 2.7177 0.0176 0.2596,0-1,2-2|N -2.7177 0.0176 -0.2596,1-1,3-2|C 0.7134 -1.1341 0.257,0-1|C -0.7134 -1.1341 -0.257,1-1,6-1|H 1.2293 -2.0382 -0.0884,6-1|H 0.7072 -1.114 1.3542,6-1|H -1.2293 -2.0382 0.0885,7-1|H -0.7071 -1.114 -1.3542,7-1',
  'nitrous acid 3-nitrosooxypropyl ester|C3H6N2O4|10154077|3d|15|14|O 2.3983 0.376 -0.0032|O -2.4025 0.3828 -0.0026|O 4.6715 0.331 0.0127|O -4.675 0.324 0.0138|N 3.572 -0.4283 0.0084,0-1,2-2|N -3.5711 -0.4287 0.0073,1-1,3-2|C 0.0056 0.381 -0.0198|C 1.2609 -0.4756 -0.0073,0-1,6-1|C -1.2597 -0.4623 -0.0093,1-1,6-1|H 0.0077 1.063 0.8402,6-1|H 0.0089 1.0415 -0.8963,6-1|H 1.2694 -1.1093 0.8887,7-1|H 1.2808 -1.1181 -0.8969,7-1|H -1.2692 -1.0999 0.8842,8-1|H -1.281 -1.1043 -0.8994,8-1',
  'nitrous acid allyl ester|C3H5NO2|22731111|3d|11|10|O -0.5619 0.2737 -0.1826|O -2.8193 0.4016 0.0605|N -1.7602 -0.4048 0.1766,0-1,1-2|C 0.5306 -0.6234 -0.0428,0-1|C 1.7873 0.0888 -0.4196,3-1|C 2.8234 0.2641 0.4078,4-2|H 0.5817 -0.9922 0.9897,3-1|H 0.3976 -1.4807 -0.7145,3-1|H 1.8561 0.4805 -1.4311,4-1|H 3.711 0.7894 0.0724,5-1|H 2.8069 -0.1087 1.426,5-1',
  'nitrous acid amino ester|H2N2O2|21703181|3d|6|5|O 0.4962 -0.4961 0|O -1.7429 -0.1258 0|N 1.7913 0.1565 0,0-1|N -0.5446 0.4653 0,0-1,1-2|H 2.2207 -0.2758 0.8166,2-1|H 2.2207 -0.2759 -0.8167,2-1',
  'nitrous acid but-3-enyl ester|C4H7NO2|144244|3d|14|13|O 0.8203 -0.0202 -0.1989|O 2.9103 -0.9034 -0.0628|N 2.1732 0.1814 0.1925,0-1,1-2|C -1.3743 0.9656 -0.3188|C 0.0806 1.1583 0.0926,0-1,3-1|C -2.0233 -0.1579 0.4376,3-1|C -2.5867 -1.2238 -0.1421,5-2|H -1.4212 0.7695 -1.397,3-1|H -1.9328 1.8889 -0.1278,3-1|H 0.4995 2.0053 -0.4656,4-1|H 0.1413 1.3832 1.1658,4-1|H -2.0458 -0.0827 1.5218,5-1|H -3.0469 -1.9981 0.4619,6-1|H -2.599 -1.3439 -1.2197,6-1',
  'nitrous acid butyl ester|C4H9NO2|10996|3d|16|15|O -1.2349 -0.367 -0.0071|O -3.5083 -0.333 0.0078|N -2.4124 0.4316 0.0095,0-1,1-2|C 1.1595 -0.3618 -0.0223|C 2.4205 0.4975 -0.0046,3-1|C -0.1016 0.4902 -0.0046,0-1,3-1|C 3.6772 -0.3576 0.0213,4-1|H 1.1517 -1.0072 -0.9097,3-1|H 1.1501 -1.0394 0.8408,3-1|H 2.4145 1.1508 0.8757,4-1|H 2.4424 1.1449 -0.8889,4-1|H -0.1134 1.1177 0.8958,5-1|H -0.1238 1.1387 -0.8898,5-1|H 3.7019 -0.9922 0.9129,6-1|H 3.7308 -1.0027 -0.8615,6-1|H 4.568 0.2781 0.0322,6-1',
  'nitrous acid chloro ester|ClNO2|13932711|3d|4|3|Cl -1.9463 -0.1696 0|O -0.4288 0.5363 0,0-1|O 1.7962 0.0921 0|N 0.5789 -0.4588 0,1-1,2-2',
  'nitrous acid chlorosyl ester|ClNO3|180678|2d|5|4|Cl 4.5981 0.25|O 3.732 -0.25,0-1|O 5.4641 -0.25,0-2|O 2.0 -0.25|N 2.866 0.25,1-1,3-2',
  'nitrous acid ethyl ester|C2H5NO2|8026|3d|10|9|O -0.0125 0.3401 0|O -2.2871 0.3139 0|N -1.1937 -0.4542 0,0-1,1-2|C 1.117 -0.52 0,0-1|C 2.3763 0.3202 0,3-1|H 1.1045 -1.1569 0.8929,3-1|H 1.1044 -1.157 -0.893,3-1|H 3.2685 -0.3123 -1.0E-4,4-1|H 2.4055 0.9717 -0.8797,4-1|H 2.4055 0.9718 0.8795,4-1',
  'nitrous acid ethylamino ester|C2H6N2O2|22320949|3d|12|11|O 0.6262 0.3381 0.1698|O 2.8807 0.2458 -0.0804|N -0.5896 -0.4548 0.154,0-1|N 1.757 -0.4767 -0.0931,0-1,1-2|C -1.6583 0.5141 -0.0544,2-1|C -3.0159 -0.1665 -0.0959,4-1|H -1.6542 1.2646 0.7449,4-1|H -1.5012 1.0388 -1.0041,4-1|H -3.0653 -0.9009 -0.907,5-1|H -3.2286 -0.6821 0.8466,5-1|H -3.8054 0.5734 -0.2619,5-1|H -0.6284 -0.7792 1.1207,2-1',
  'nitrous acid glyceryl ester|C3H7NO4|10307857|3d|15|14|O -1.2715 1.2368 -0.8522|O 1.1105 -0.0466 -0.1271|O -3.0268 -0.8446 -0.212|O 3.2744 -0.5803 -0.5657|N 2.4586 -0.0068 0.3238,1-1,3-2|C -1.1696 0.5467 0.3956,0-1|C 0.2846 0.5745 0.8523,1-1,5-1|C -1.6602 -0.8797 0.1853,2-1,5-1|H -1.8034 1.0746 1.1164,5-1|H 0.3848 0.0576 1.8151,6-1|H 0.6018 1.6187 0.9705,6-1|H -1.5768 -1.477 1.0985,7-1|H -1.111 -1.3813 -0.6176,7-1|H -2.2034 1.2019 -1.1283,0-1|H -3.53 -0.4262 0.5073,2-1',
  'nitrous acid hydroxy ester|HNO3|123349|3d|5|4|O 0.4963 0.4955 0|O 1.7918 -0.1561 0,0-1|O -1.7429 0.1264 0|N -0.5452 -0.4658 0,0-1,2-2|H 1.9481 -0.0693 -0.956,1-1',
  'nitrous acid isobutyl ester|C4H9NO2|10958|3d|16|15|O 0.8975 -0.1705 -0.2349|O 3.1656 -0.2583 -0.1102|N 2.086 0.439 0.2554,0-1,1-2|C -1.5144 -0.0264 -0.3345|C -0.2184 0.6066 0.1795,0-1,3-1|C -1.703 -1.4395 0.2211,3-1|C -2.7134 0.8491 0.0235,3-1|H -1.4526 -0.1093 -1.4271,3-1|H -0.1232 1.6229 -0.2249,4-1|H -0.2406 0.6693 1.2758,4-1|H -2.6341 -1.8807 -0.1505,5-1|H -1.7455 -1.4329 1.3156,5-1|H -0.8824 -2.0975 -0.0825,5-1|H -3.6407 0.418 -0.3682,6-1|H -2.6049 1.8513 -0.4045,6-1|H -2.8205 0.9534 1.1087,6-1',
  'nitrous acid isopropyl ester|C3H7NO2|10929|3d|13|12|O 0.2753 -0.5518 -0.1672|O 2.5209 -0.2131 -0.164|N 1.3531 0.261 0.2796,0-1,1-2|C -0.9425 -0.0060 0.3306,0-1|C -1.1072 1.412 -0.1944,3-1|C -2.0995 -0.902 -0.0846,3-1|H -0.9092 0.0092 1.4285,3-1|H -2.1008 1.8033 0.0498,4-1|H -0.3781 2.106 0.2369,4-1|H -0.9823 1.4473 -1.2827,4-1|H -3.0534 -0.5267 0.2982,5-1|H -1.9477 -1.9195 0.2915,5-1|H -2.1635 -0.9767 -1.1758,5-1',
  'nitrous acid methyl ester|CH3NO2|12231|3d|7|6|O -0.5075 -0.5066 0|O 1.7336 -0.1229 0|N 0.5331 0.4639 0,0-1,1-2|C -1.7592 0.1656 0,0-1|H -2.552 -0.588 -1.0E-4,3-1|H -1.8704 0.7816 -0.899,3-1|H -1.8705 0.7817 0.8989,3-1',
  'nitrous acid nitroso ester|N2O3|5460575|3d|5|4|O 1.0E-4 0.3457 0|O -2.2691 0.2893 0|O 2.2691 0.2892 0|N -1.1641 -0.4621 0,0-1,1-2|N 1.164 -0.4621 0,0-1,2-2',
  'nitrous acid nitrosooxy ester|N2O4|5460574|3d|6|5|O 0.6178 -0.3807 0|O -0.6178 0.3807 0,0-1|O 2.8816 -0.2116 0|O -2.8816 0.2116 0|N 1.7419 0.4851 0,0-1,2-2|N -1.7419 -0.4851 0,1-1,3-2',
  'nitrous acid nitrosooxymethyl ester|CH2N2O4|21959092|3d|9|8|O -1.1689 0.3882 0.0028|O 1.1688 0.3883 0.0028|O -3.4399 0.2776 -0.0033|O 3.4398 0.2776 -0.0033|N -2.3192 -0.4498 -0.0017,0-1,2-2|N 2.3192 -0.4498 -0.0017,1-1,3-2|C 1.0E-4 -0.4321 0.0044,0-1,1-1|H 0 -1.0626 -0.8952,6-1|H 0 -1.0589 0.9064,6-1',
  'nitrous acid propyl ester|C3H7NO2|10979|3d|13|12|O 0.6469 -0.3851 -2.0E-4|O 2.9136 -0.2061 -0.0037|N 1.7712 0.4871 0.0011,0-1,1-2|C -1.7422 -0.5319 0.0037|C -0.5387 0.3981 0.0051,0-1,3-1|C -3.0508 0.2378 -0.0060,3-1|H -1.6945 -1.1945 -0.8688,3-1|H -1.702 -1.1872 0.882,3-1|H -0.5637 1.0391 -0.8854,4-1|H -0.5611 1.0331 0.9,4-1|H -3.1282 0.8693 -0.8967,5-1|H -3.8982 -0.4548 -0.0063,5-1|H -3.136 0.878 0.8779,5-1',
  'nitrous acid sec-butyl ester|C4H9NO2|13544|3d|16|15|O -0.4626 -0.3698 -0.2287|O -2.695 -0.78 -0.1675|N -1.7251 0.0091 0.3038,0-1,1-2|C 0.534 0.4988 0.3027,0-1|C 1.9039 0.077 -0.233,3-1|C 0.2027 1.9304 -0.0971,3-1|C 2.2421 -1.3655 0.1198,4-1|H 0.547 0.4134 1.398,3-1|H 1.92 0.1709 -1.3259,4-1|H 2.6814 0.7386 0.166,4-1|H 0.0194 2.0084 -1.1749,5-1|H -0.6897 2.3109 0.4109,5-1|H 1.0255 2.6057 0.1612,5-1|H 1.5345 -2.066 -0.3344,6-1|H 2.2296 -1.5163 1.2039,6-1|H 3.2428 -1.6171 -0.2458,6-1',
  'nitrous acid tert-butyl ester|C4H9NO2|10906|3d|16|15|O 0.4423 -0.6691 -9.0E-4|O 2.6718 -0.2534 -2.0E-4|N 1.4639 0.3179 5.0E-4,0-1,1-2|C -0.8243 -0.0095 0,0-1|C -0.9209 0.8591 -1.2534,3-1|C -1.905 -1.0885 -0.0094,3-1|C -0.9278 0.8435 1.2634,3-1|H -0.6812 0.279 -2.1523,4-1|H -1.9335 1.262 -1.3704,4-1|H -0.2405 1.7178 -1.2374,4-1|H -1.8089 -1.7433 0.8642,5-1|H -1.8046 -1.7323 -0.8908,5-1|H -2.9108 -0.6561 -0.0093,5-1|H -0.2441 1.6998 1.263,6-1|H -1.94 1.2479 1.3784,6-1|H -0.6958 0.2513 2.1564,6-1',
  'nitrous acid vinyl ester|C2H3NO2|19596813|3d|8|7|O -0.0317 -0.4186 0|O -2.2871 -0.2235 0|N -1.1405 0.4634 0,0-1,1-2|C 1.1091 0.3348 0,0-1|C 2.3502 -0.1562 0,3-2|H 0.9631 1.4088 -2.0E-4,3-1|H 3.2074 0.5076 -1.0E-4,4-1|H 2.5278 -1.2258 0,4-1',
  'nitrous acid|HNO2|24529|3d|4|3|O -1.1533 0.2461 0|O 1.1149 0.2724 0|N 0.0384 -0.5185 0,0-1,1-2|H -1.8319 -0.4499 0,0-1',
  'nitrous amide|H2N2O|37183|3d|5|4|O 1.0219 0.2532 0|N -1.0532 0.2312 0|N 0.0313 -0.4844 0,0-2,1-1|H -0.8902 1.1087 -0.4886,1-1|H -1.799 -0.2723 -0.4746,1-1',
  'nitrous hydrazide|H3N3O|19931101|3d|7|6|O -1.5901 -0.1115 0.1708|N 0.4333 -0.4542 -0.1508|N 1.6851 0.1438 0.1475,1-1|N -0.5283 0.4219 -0.1675,0-2,1-1|H 0.2155 -1.1877 0.5213,1-1|H 2.3931 -0.5864 0.2174,2-1|H 1.9773 0.7366 -0.6297,2-1',
  'oxalaldehyde hydrazone|C2H6N4|258400|3d|12|11|N 1.6998 0.4714 -0.0012|N -1.6997 -0.4713 -0.0012|N 2.8626 -0.2067 0.0013,0-1|N -2.8628 0.2066 0.0013,1-1|C 0.6769 -0.3095 -1.0E-4,0-2|C -0.677 0.3096 -1.0E-4,1-2,4-1|H 0.7062 -1.4139 -7.0E-4,4-1|H -0.7062 1.414 -6.0E-4,5-1|H 3.6223 0.4275 0.2406,2-1|H 2.8549 -0.9514 0.6973,2-1|H -3.6223 -0.4279 0.2408,3-1|H -2.8551 0.9513 0.6972,3-1',
  'oxalamidine|C2H6N4|15264879|3d|12|11|N 1.4109 0.8565 0.7942|N -1.4112 0.8379 -0.8134|N 1.2759 -0.846 -0.8633|N -1.2755 -0.8262 0.8824|C 0.7494 -0.0113 -0.0276,0-1,2-2|C -0.7494 -0.0107 0.0277,1-1,3-2,4-1|H 2.4241 0.9036 0.8013,0-1|H 0.9159 1.4815 1.4216,0-1|H -2.4244 0.8842 -0.8219,1-1|H -0.9165 1.4479 -1.4557,1-1|H 2.2972 -0.7599 -0.8177,2-1|H -2.2969 -0.7413 0.8351,3-1',
  'oxalic acid O1-ethyl ester O2-hydrazino ester|C4H8N2O4|20514858|3d|18|17|O 1.7015 -0.2844 -0.0124|O -1.7188 0.3858 0.0853|O 0.523 1.7063 0.0499|O -0.5368 -1.614 0.0215|N -2.911 -0.4469 0.1019,1-1|N -4.0636 0.3239 -0.2116,4-1|C 2.9468 0.4198 -0.0309,0-1|C 4.0799 -0.5831 -0.0755,6-1|C 0.6005 0.4932 0.0277,0-1,2-2|C -0.6214 -0.4007 0.044,1-1,3-2,8-1|H 2.9885 1.0653 -0.9155,6-1|H 3.0322 1.0352 0.8718,6-1|H 4.0409 -1.2473 0.7941,7-1|H 3.998 -1.2178 -0.9641,7-1|H 5.0494 -0.0774 -0.0907,7-1|H -2.9559 -0.6917 1.0915,4-1|H -4.1314 1.1031 0.4416,5-1|H -4.8952 -0.2456 -0.062,5-1',
  'oxalic acid O2-cyano ester O1-methyl ester|C4H3NO4|21275718|3d|12|11|O 2.0512 -0.644 -4.0E-4|O -1.1845 0.6586 3.0E-4|O 1.2712 1.5351 9.0E-4|O -0.4011 -1.5241 0.0015|N -3.5587 -0.0985 -0.0017|C 1.1176 0.3291 0.0010,0-1,2-2|C 3.4082 -0.1897 -0.0023,0-1|C -0.2518 -0.3167 0.0014,1-1,3-2,5-1|C -2.452 0.2501 -8.0E-4,1-1,4-3|H 4.0607 -1.0669 -0.0031,6-1|H 3.6119 0.3989 0.8974,6-1|H 3.6095 0.3988 -0.9025,6-1',
  'oxalic acid diamino ester|C2H4N2O4|6327095|3d|12|11|O 1.5962 0.6994 -1.0E-4|O -1.5963 -0.6994 -4.0E-4|O 0.8722 -1.508 3.0E-4|O -0.8721 1.5079 1.0E-4|N 2.9382 0.1397 -3.0E-4,0-1|N -2.9382 -0.1394 -1.0E-4,1-1|C 0.6935 -0.3047 1.0E-4,0-1,2-2|C -0.6935 0.3046 4.0E-4,1-1,3-2,6-1|H 3.3338 0.6028 -0.8171,4-1|H 3.3341 0.603 0.8163,4-1|H -3.3341 -0.6031 0.8162,5-1|H -3.3339 -0.6021 -0.8172,5-1',
  'oxalic acid dimethyl ester|C4H6O4|11120|3d|14|13|O -1.6266 -0.6284 0|O 1.6266 0.6283 -2.0E-4|O -0.817 1.54 3.0E-4|O 0.817 -1.54 3.0E-4|C -0.68 0.332 4.0E-4,0-1,2-2|C 0.68 -0.3319 1.0E-4,1-1,3-2,4-1|C -2.9769 -0.1552 -5.0E-4,0-1|C 2.9769 0.1551 -4.0E-4,1-1|H -3.171 0.436 -0.9006,6-1|H -3.1716 0.4363 0.8994,6-1|H -3.6416 -1.0231 -7.0E-4,6-1|H 3.6417 1.023 -5.0E-4,7-1|H 3.1711 -0.4363 -0.9004,7-1|H 3.1714 -0.4362 0.8996,7-1',
  'oxalic acid|C2H2O4|971|3d|8|7|O 1.2736 -1.1946 1.0E-4|O -1.2736 1.1946 1.0E-4|O 1.3636 1.0924 -1.0E-4|O -1.3636 -1.0924 -2.0E-4|C 0.7541 0.0422 0,0-1,2-2|C -0.7541 -0.0421 1.0E-4,1-1,3-2,4-1|H 2.2545 -1.1852 0,0-1|H -2.2545 1.1852 -1.0E-4,1-1',
  'oxalimidoyl chloride|C2H2Cl2N2|15309251|3d|8|7|Cl 1.6534 0.9733 0.8146|Cl -1.6535 0.9703 -0.818|N 1.2644 -0.8754 -0.996|N -1.2644 -0.8719 0.999|C 0.7281 -0.0984 -0.1214,0-1,2-2|C -0.7281 -0.0979 0.1218,1-1,3-2,4-1|H 2.2782 -0.718 -1.0034,2-1|H -2.2781 -0.7145 1.0059,3-1',
  'oxalohydrazide|C2H6N4O2|13826|3d|14|13|O -1.0358 -1.0364 -1.1182|O 1.0356 -1.0351 1.1193|N -1.4889 0.6102 0.4927|N 1.489 0.6096 -0.4935|N -2.8346 0.6986 0.2054,2-1|N 2.8347 0.6982 -0.2058,3-1|C -0.7156 -0.2727 -0.2211,0-2,2-1|C 0.7155 -0.2723 0.2211,1-2,3-1,6-1|H -1.1132 1.198 1.2302,2-1|H 1.1137 1.1967 -1.2318,3-1|H -3.0249 1.6733 -0.0238,4-1|H -3.3354 0.5109 1.0729,4-1|H 3.025 1.673 0.0229,5-1|H 3.3359 0.5099 -1.073,5-1',
  'oxalyl dichloride|C2Cl2O2|65578|3d|6|5|Cl -1.6308 -0.9896 -0.7869|Cl 1.6304 -0.9926 0.7835|O -1.1014 0.8766 1.0499|O 1.1018 0.8802 -1.0468|C -0.727 0.1125 0.1727,0-1,2-2|C 0.727 0.1129 -0.1723,1-1,3-2,4-1',
  'oxamic acid|C2H3NO3|974|3d|9|8|O 1.3337 1.1329 0|O -1.2595 1.1733 2.0E-4|O 1.3226 -1.1537 3.0E-4|N -1.4058 -1.1388 -1.0E-4|C -0.7481 0.065 -1.0E-4,1-2,3-1|C 0.7571 -0.0786 -3.0E-4,0-1,2-2,4-1|H -0.9124 -2.026 -2.0E-4,3-1|H -2.4195 -1.1809 2.0E-4,3-1|H 2.3131 1.0778 4.0E-4,0-1',
  'oxamide|C2H4N2O2|10113|3d|10|9|O 1.3125 0.9772 -0.585|O -1.3125 0.9773 0.5849|N 1.3155 -1.0274 0.5996|N -1.3155 -1.0275 -0.5995|C 0.7477 0.0502 -0.0281,0-2,2-1|C -0.7477 0.0501 0.0281,1-2,3-1,4-1|H 2.3232 -1.139 0.6384,2-1|H 0.7594 -1.7496 1.0464,2-1|H -0.7594 -1.7497 -1.0462,3-1|H -2.3232 -1.1391 -0.6383,3-1',
  'oxamoylcarbamic acid|C3H4N2O4|21936757|3d|13|12|O -0.4501 -1.6176 0.3487|O 2.6623 1.216 -0.3023|O -2.5909 -0.207 -0.9282|O 2.3576 -0.9787 0.1764|N 0.545 0.4649 -0.114|N -2.0749 1.2097 0.8467|C -0.4939 -0.4252 0.0913,0-2,4-1|C -1.8409 0.2107 -0.0614,2-2,5-1,6-1|C 1.8858 0.1273 -0.0572,1-1,3-2,4-1|H 0.3209 1.4336 -0.3257,4-1|H -1.3873 1.4827 1.5417,5-1|H -2.9548 1.7147 0.8536,5-1|H 3.6182 0.9982 -0.2668,1-1',
  'oxido(propyl)ammonium|C3H9NO|21226530|3d|14|13|O -1.8993 -0.7017 0.1959|N -1.4025 0.4767 -0.2403,0-1|C -0.0149 0.7017 0.2301,1-1|C 0.9435 -0.3339 -0.3353,2-1|C 2.3731 -0.1428 0.1495,3-1|H -0.0611 0.6794 1.3235,2-1|H 0.2371 1.7118 -0.1072,2-1|H 0.9252 -0.291 -1.431,3-1|H 0.6141 -1.343 -0.0613,3-1|H -1.4034 0.5555 -1.2759,1-1|H -1.9715 1.2811 0.0865,1-1|H 2.4293 -0.2235 1.2397,4-1|H 3.0269 -0.9061 -0.2835,4-1|H 2.7558 0.8402 -0.1428,4-1',
  'oxido(vinyl)ammonium|C2H5NO|19390095|3d|9|8|O -1.516 0.4737 -0.0927|N -0.6739 -0.5057 0.2966,0-1|C 0.5997 -0.3294 -0.3874,1-1|C 1.5902 0.3614 0.1834,2-2|H -0.5238 -0.5239 1.3243,1-1|H -1.0381 -1.4522 0.074,1-1|H 0.7335 -0.773 -1.3681,2-1|H 2.5374 0.4876 -0.3294,3-1|H 1.478 0.8118 1.1636,3-1',
  'oxido-(oxidoammonio)carbonyl-ammonium|CH4N2O3|23619793|3d|10|9|O 6.0E-4 -1.5916 1.0E-4|O -2.0257 0.6328 0.332|O 2.0255 0.6328 -0.3326|N -1.1014 0.3478 -0.6112,1-1|N 1.1011 0.3488 0.6112,2-1|C -1.0E-4 -0.3706 4.0E-4,0-2,3-1,4-1|H -1.4845 -0.2272 -1.3857,3-1|H -0.7274 1.198 -1.0743,3-1|H 1.4845 -0.2252 1.3864,4-1|H 0.7271 1.1997 1.0731,4-1',
  'oxidoammonium|H3NO|160954|3d|5|4|O 0.6726 0 0|N -0.6726 0 0,0-1|H -1.0858 0.9227 -0.2352,1-1|H -1.0857 -0.6651 -0.6815,1-1|H -1.0857 -0.2577 0.9167,1-1',
  'oxonioazanide|H3NO|18337625|3d|5|4|O -0.7081 0 0|N 0.7081 0 0,0-1|H -1.0705 -0.8754 -0.2909,0-1|H -1.069 0.7407 -0.5507,0-1|H 1.0317 -0.733 0.6409,1-1',
  'oxonioformate|CH2O3|3614646|3d|6|5|O -1.4261 0.1794 2.0E-4|O 0.9083 1.0102 2.0E-4|O 0.5615 -1.1791 2.0E-4|C -0.0437 -0.0104 -5.0E-4,0-1,1-1,2-2|H -1.7464 0.5038 0.88,0-1|H -1.9045 -0.6424 -0.2789,0-1',
  'oxycyanoformic acid ethyl ester|C4H5NO3|11116029|3d|13|12|O -1.0266 0.3707 -2.0E-4|O -0.309 -1.8295 0|O 3.6008 0.8015 -1.0E-4|N 2.2798 0.2926 3.0E-4,2-1|C -2.3918 -0.0596 2.0E-4,0-1|C -3.2923 1.1574 0,4-1|C -0.1016 -0.6254 -2.0E-4,0-1,1-2|C 1.2407 -0.1077 1.0E-4,3-3,6-1|H -2.5847 -0.6631 -0.8938,4-1|H -2.5843 -0.6627 0.8945,4-1|H -4.3459 0.8643 4.0E-4,5-1|H -3.0983 1.7805 0.8793,5-1|H -3.0986 1.78 -0.8797,5-1',
  'peracetic acid 1-hydroxyethyl ester|C4H8O4|24972952|3d|16|15|O 0.5139 0.5405 0.2482|O 1.7615 -1.2332 -0.6859|O -0.554 -0.4321 0.4534,0-1|O -1.8035 1.2484 -0.5299|C 1.731 -0.2041 0.297,0-1,1-1|C 2.8912 0.7554 0.0888,4-1|C -1.6982 0.1382 -0.0261,2-1,3-2|C -2.8419 -0.8131 0.1545,6-1|H 1.8141 -0.6737 1.2832,4-1|H 2.8103 1.2558 -0.8828,5-1|H 3.8475 0.2236 0.107,5-1|H 2.895 1.5356 0.8565,5-1|H 2.0857 -0.8495 -1.5179,1-1|H -2.6517 -1.7323 -0.4052,7-1|H -2.98 -1.03 1.2167,7-1|H -3.7583 -0.3553 -0.2291,7-1',
  'peracetic acid 2-aminoethyl ester|C4H9NO3|18402607|3d|17|16|O 0.2384 -0.3084 0.2592|O -0.8637 0.6427 0.1732,0-1|O -2.0716 -1.3079 -0.1238|N 3.8422 0.2572 -0.2123|C 2.616 -0.4748 0.0678,3-1|C 1.4109 0.4495 -0.0031,0-1,4-1|C -1.9973 -0.09 -0.0314,1-1,2-2|C -3.1749 0.8318 -0.1297,6-1|H 2.6732 -0.9397 1.0587,4-1|H 2.5005 -1.2927 -0.6522,4-1|H 1.3292 0.9006 -0.9991,5-1|H 1.4933 1.25 0.7414,5-1|H 4.6408 -0.3675 -0.1091,3-1|H 3.967 0.9967 0.4778,3-1|H -3.2879 1.39 0.8031,7-1|H -3.0427 1.5137 -0.9735,7-1|H -4.0824 0.2443 -0.296,7-1',
  'peracetic acid 2-hydroxyethyl ester|C4H8O4|22468151|3d|16|15|O 0.3982 0.0714 -0.3634|O -0.8403 0.763 -0.0258,0-1|O 2.8695 -0.9527 0.4562|O -1.6901 -1.3788 -0.2324|C 1.4409 0.9302 0.0763,0-1|C 2.7777 0.2862 -0.2367,2-1,4-1|C -1.8242 -0.1834 -0.0084,1-1,3-2|C -3.1317 0.4641 0.3342,6-1|H 1.3579 1.8967 -0.4319,4-1|H 1.3371 1.0765 1.1573,4-1|H 3.6053 0.9251 0.0832,5-1|H 2.8782 0.0799 -1.3068,5-1|H -3.0714 0.92 1.3257,7-1|H -3.3833 1.2139 -0.4202,7-1|H -3.9196 -0.2945 0.3472,7-1|H 2.1216 -1.504 0.1689,2-1',
  'peracetic acid acetyl ester|C4H6O4|8040|3d|14|13|O -0.5141 -0.5171 -3.0E-4|O 0.5141 0.517 -3.0E-4,0-1|O -1.896 1.3388 0.0010|O 1.896 -1.3388 9.0E-4|C -2.8243 -0.8826 -3.0E-4|C 2.8243 0.8826 -3.0E-4|C -1.7178 0.1282 -4.0E-4,0-1,2-2,4-1|C 1.7178 -0.1282 -3.0E-4,1-1,3-2,5-1|H -2.7638 -1.4987 0.9004,4-1|H -3.788 -0.3652 -0.0044,4-1|H -2.7595 -1.5036 -0.8973,4-1|H 3.788 0.3652 -0.0033,5-1|H 2.7632 1.4994 0.8998,5-1|H 2.7601 1.5029 -0.8978,5-1',
  'peracetic acid ethyl ester|C4H8O3|14496913|3d|15|14|O 0.8058 0.2509 1.0E-4|O -0.3348 -0.6577 -1.0E-4,0-1|O -1.4929 1.3451 -1.0E-4|C 1.9536 -0.5862 -1.0E-4,0-1|C 3.1953 0.2799 0,3-1|C -1.4555 0.1221 1.0E-4,1-1,2-2|C -2.6715 -0.754 0,5-1|H 1.9393 -1.2222 0.8916,3-1|H 1.9393 -1.2218 -0.892,3-1|H 4.1001 -0.3343 -1.0E-4,4-1|H 3.2107 0.932 -0.8794,4-1|H 3.2107 0.9318 0.8797,4-1|H -2.6814 -1.3748 -0.8994,6-1|H -2.6802 -1.3766 0.8982,6-1|H -3.5689 -0.1287 0.0013,6-1',
  'peracetic acid hydroxy ester|C2H4O4|22251452|3d|10|9|O 0.0911 0.9132 0.1528|O 1.3684 0.3288 0.5284,0-1|O -0.5583 -1.3053 0.2404|O 2.0337 -0.2313 -0.6328,1-1|C -2.1404 0.4143 -0.3379|C -0.7945 -0.1198 0.049,0-1,2-2,4-1|H -2.5053 1.0954 0.4349,4-1|H -2.0738 0.9249 -1.3019,4-1|H -2.8464 -0.4159 -0.4326,4-1|H 1.7239 -1.142 -0.4938,3-1',
  'peracetic acid methoxy ester|C3H6O4|21805843|3d|13|12|O -0.2308 0.6933 -0.5351|O 1.6484 -0.5208 0.3179|O 0.8604 -0.2112 -0.866,0-1,1-1|O -1.1878 -1.283 0.1914|C -2.3797 0.7997 0.3806|C -1.2174 -0.0727 0.0137,0-1,3-2,4-1|C 2.507 0.5947 0.4976,1-1|H -2.0665 1.5448 1.1162,4-1|H -2.7767 1.2848 -0.5147,4-1|H -3.1692 0.1849 0.8225,4-1|H 3.1971 0.3713 1.3154,6-1|H 1.9285 1.4843 0.7622,6-1|H 3.0879 0.7785 -0.4112,6-1',
  'peracetic acid methyl ester|C3H6O3|14202767|3d|12|11|O 0.2533 -0.5901 -1.0E-4|O 1.3051 0.4199 1.0E-4,0-1|O -1.0849 1.297 -1.0E-4|C -2.0644 -0.902 0|C -0.9346 0.0826 1.0E-4,0-1,2-2,3-1|C 2.5254 -0.3074 0,1-1|H -2.0169 -1.5211 -0.8995,3-1|H -2.0157 -1.5227 0.8982,3-1|H -3.0158 -0.3622 0.0012,3-1|H 2.5912 -0.9303 0.8967,5-1|H 3.3549 0.4042 1.0E-4,5-1|H 2.5911 -0.93 -0.897,5-1',
  'peracetic acid nitroso ester|C2H3NO4|23200713|3d|10|9|O 0.3436 0.6862 -0.1238|O -0.8171 -0.1879 -0.1982,0-1|O 1.4379 -1.3455 0.0475|O -3.0713 -0.2745 0.0579|N -2.0021 0.5234 0.1246,1-1,3-2|C 2.6728 0.7207 0.0872|C 1.4363 -0.1225 0.0048,0-1,2-2,5-1|H 2.784 1.3065 -0.8288,5-1|H 2.6174 1.3763 0.9599,5-1|H 3.5472 0.0723 0.1943,5-1',
  'peracetic acid vinyl ester|C4H6O3|22751770|3d|13|12|O -0.3032 -0.6359 -0.1404|O 0.8034 0.3094 -0.2241,0-1|O -1.5177 1.3241 0.0611|C -2.6229 -0.8144 0.1019|C -1.4421 0.1039 0.0092,0-1,2-2,3-1|C 1.9236 -0.3957 0.0787,1-1|C 3.1589 0.1086 0.1137,5-2|H -2.7107 -1.3997 -0.8169,3-1|H -2.5148 -1.4713 0.9686,3-1|H -3.5341 -0.222 0.2257,3-1|H 1.7511 -1.4406 0.3012,5-1|H 4.0054 -0.5204 0.3651,6-1|H 3.3422 1.1542 -0.1075,6-1',
  'peracetic acid|C2H4O3|6585|3d|9|8|O 0.592 0.8061 0|O -0.2837 -1.3344 0|O 1.8401 0.0607 0,0-1|C -1.7362 0.5851 0|C -0.4122 -0.1175 -1.0E-4,0-1,1-2,3-1|H -1.8301 1.1995 0.899,3-1|H -1.8303 1.1997 -0.8988,3-1|H -2.5402 -0.1566 1.0E-4,3-1|H 2.0083 0.1472 0.954,2-1',
  'performic acid|CH2O3|66051|3d|6|5|O -0.5094 0.5527 0|O -1.7231 -0.2477 0,0-1|O 1.7046 0.0135 0|C 0.5279 -0.3185 0,0-1,2-2|H 0.2007 -1.3698 0.0011,3-1|H -1.9039 -0.1557 -0.9512,1-1',
  'peroxyacrylic acid carbamoyl ester|C4H5NO4|22476789|3d|14|13|O 0.0802 0.4335 -0.2455|O -1.0017 -0.5449 -0.2155,0-1|O 1.3543 -1.4574 0.1504|O -2.2361 1.362 0.182|N -3.226 -0.7095 0.0677|C 1.2355 -0.2562 -0.0318,0-1,2-2|C 2.3457 0.7184 -0.0585,5-1|C -2.1548 0.1484 0.0248,1-1,3-2,4-1|C 3.6028 0.3057 0.1264,6-2|H 2.1261 1.7664 -0.229,6-1|H -4.1673 -0.3712 0.2367,4-1|H -3.1093 -1.708 -0.0681,4-1|H 4.4176 1.0219 0.1067,8-1|H 3.8555 -0.7346 0.2992,8-1',
  'peroxyacrylic acid methyl ester|C4H6O3|18469777|3d|13|12|O 1.8048 -0.3527 0.1512|O 0.6743 0.5688 0.1426,0-1|O -0.5091 -1.4103 -0.0516|C -0.4488 -0.1936 0.029,1-1,2-2|C 2.9337 0.4333 -0.2036,0-1|C -1.6081 0.7222 0.0184,3-1|C -2.8468 0.2324 -0.0859,5-2|H 3.817 -0.2102 -0.2127,4-1|H 3.0818 1.2303 0.5307,4-1|H 2.7949 0.8607 -1.2009,4-1|H -1.4396 1.7905 0.0959,5-1|H -3.6976 0.9056 -0.0937,6-1|H -3.049 -0.8301 -0.1651,6-1',
  'peroxyacrylic acid|C3H4O3|18459502|3d|10|9|O -1.0686 -0.7964 2.0E-4|O -0.1607 1.331 0|O -2.3089 -0.0375 1.0E-4,0-1|C 1.2164 -0.6345 -3.0E-4|C -0.0574 0.1145 -4.0E-4,0-1,1-2,3-1|C 2.3793 0.023 3.0E-4,3-2|H 1.193 -1.7185 -8.0E-4,3-1|H 3.3141 -0.5278 5.0E-4,5-1|H 2.437 1.1059 8.0E-4,5-1|H -2.4788 -0.1236 -0.9537,2-1',
  'peroxybutyric acid amino ester|C4H9NO3|20543889|3d|17|16|O -1.164 0.5987 -0.155|O -0.148 -1.4677 0.0409|O -2.3586 -0.2302 -0.131,0-1|N -3.522 0.5579 0.2352,2-1|C 2.4205 -0.3063 0.0627|C 1.1767 0.5682 -0.074,4-1|C 3.6905 0.5286 0.0746,4-1|C -0.0951 -0.2491 -0.0535,0-1,1-2,5-1|H 2.4655 -1.0242 -0.7651,4-1|H 2.366 -0.8932 0.9875,4-1|H 1.2142 1.1202 -1.0197,5-1|H 1.1356 1.2829 0.7557,5-1|H 3.691 1.2304 0.9146,6-1|H 3.7917 1.1017 -0.8526,6-1|H 4.5684 -0.1179 0.1718,6-1|H -3.0868 1.4627 0.4093,3-1|H -3.7294 0.1654 1.1524,3-1',
  'peroxybutyric acid hydroxy ester|C4H8O4|19088297|3d|16|15|O -1.1471 0.9478 -0.1684|O -0.3988 -1.2265 -0.39|O -2.4273 0.2953 -0.39,0-1|O -2.9029 -0.3226 0.8335,2-1|C 2.2788 -0.4455 0.0184|C 1.1602 0.5936 0.0212,4-1|C 3.6333 0.1922 0.2801,4-1|C -0.1963 -0.0343 -0.2049,0-1,1-2,5-1|H 2.3028 -0.966 -0.9466,4-1|H 2.0847 -1.2069 0.7835,4-1|H 1.3349 1.3277 -0.7731,5-1|H 1.1395 1.1103 0.9874,5-1|H 3.6515 0.6885 1.2556,6-1|H 3.8722 0.9345 -0.4881,6-1|H 4.419 -0.5697 0.2721,6-1|H -2.5619 -1.2107 0.634,3-1',
  'peroxybutyric acid|C4H8O3|9812761|3d|15|14|O 1.5968 0.84 -0.0021|O 0.7807 -1.321 0.0074|O 2.8625 0.1247 -1.0E-4,0-1|C -1.8881 -0.4126 -0.0196|C -0.7313 0.5835 0,3-1|C -3.2332 0.2945 0.0124,3-1|C 0.6125 -0.1091 0.0020,0-1,1-2,4-1|H -1.8275 -1.038 -0.9183,3-1|H -1.8155 -1.0881 0.8413,3-1|H -0.7942 1.2062 0.8996,4-1|H -0.7843 1.2276 -0.885,4-1|H -4.0468 -0.4375 -0.0036,5-1|H -3.3511 0.9524 -0.8545,5-1|H -3.3375 0.8985 0.9194,5-1|H 3.0271 0.21 -0.9549,2-1',
  'peroxycyanic acid cyanato ester|C2N2O3|19905017|3d|7|6|O 0 -1.0E-4 1.013|O -0.7702 0.917 0.1884,0-1|O 0.7702 -0.9172 0.1881,0-1|N -2.7669 -0.3963 -0.5112|N 2.7669 0.3965 -0.5111|C -1.8352 0.2128 -0.1836,1-1,3-3|C 1.8352 -0.2127 -0.1836,2-1,4-3',
  'peroxycyanic acid cyano ester|C2N2O2|6857647|3d|6|5|O 0.4018 -0.6061 0|O -0.4018 0.6061 0,0-1|N 2.7621 0.1936 1.0E-4|N -2.762 -0.1937 1.0E-4|C 1.6619 -0.1753 0,0-1,2-3|C -1.6619 0.1754 -1.0E-4,1-1,3-3',
  'peroxycyanic acid hydroxy ester|CHNO3|18353459|3d|6|5|O -1.1295 0.3234 -0.4824|O -0.0547 0.9187 0.2908,0-1|O -1.7093 -0.801 0.2286,0-1|N 1.9042 -0.5652 -0.1111|C 0.9893 0.1241 0.0741,1-1,3-3|H -1.2208 -1.4874 -0.2561,2-1',
  'peroxycyanic acid methyl ester|C2H3NO2|23089029|3d|8|7|O -0.9709 -0.4951 0.1862|O -0.0944 0.6638 0.0925,0-1|N 2.1982 -0.2928 -0.0935|C -2.2618 -0.0252 -0.1781,0-1|C 1.1289 0.1494 -0.0070,1-1,2-3|H -2.9644 -0.8605 -0.1232,3-1|H -2.246 0.3595 -1.202,3-1|H -2.5852 0.7577 0.5139,3-1',
  'peroxycyanic acid|CHNO2|18627785|3d|5|4|O 0.6718 -0.6467 -1.0E-4|O 1.5319 0.5227 0,0-1|N -1.6417 0.2747 -1.0E-4|C -0.5621 -0.1507 1.0E-4,0-1,2-3|H 2.3687 0.0276 -6.0E-4,1-1',
  'peroxypropionic acid amino ester|C3H7NO3|22128423|3d|14|13|O 0.6994 0.6086 0.1371|O -0.5197 -1.3479 -0.0246|O 1.8034 -0.3381 0.152,0-1|N 3.0458 0.3183 -0.2146,2-1|C -1.63 0.8137 0.0198|C -2.95 0.0736 -0.1086,4-1|C -0.4489 -0.1283 0.039,0-1,1-2,4-1|H -1.6273 1.3919 0.9497,4-1|H -1.5149 1.4971 -0.8283,4-1|H -2.984 -0.5123 -1.0331,5-1|H -3.0978 -0.6151 0.7298,5-1|H -3.7844 0.7816 -0.1212,5-1|H 2.7073 1.2578 -0.4172,3-1|H 3.2244 -0.1165 -1.1187,3-1',
  'peroxypropionic acid hydroxy ester|C3H6O4|19088296|3d|13|12|O -0.6601 -0.9518 0.1217|O 0.1946 1.1779 0.3872|O -1.8938 -0.2591 0.4571,0-1|O -2.4211 0.4331 -0.7038,2-1|C 1.6421 -0.6822 -0.2069|C 2.8057 0.2938 -0.1921,4-1|C 0.3325 -0.0117 0.1368,0-1,1-2,4-1|H 1.5531 -1.1254 -1.2044,4-1|H 1.8275 -1.4765 0.5239,4-1|H 2.9224 0.7518 0.7957,5-1|H 2.6528 1.099 -0.9184,5-1|H 3.7382 -0.2208 -0.4431,5-1|H -2.0297 1.2966 -0.4894,3-1',
  'peroxypropionic acid methyl ester|C4H8O3|23287416|3d|15|14|O -0.719 -0.5872 0.139|O -1.8139 0.3756 0.1525,0-1|O 0.5215 1.3542 -0.0399|C 1.6075 -0.8198 0.012|C 2.9375 -0.0933 -0.0862,3-1|C 0.4376 0.1357 0.0305,0-1,2-2,3-1|C -2.9712 -0.3653 -0.208,1-1|H 1.4951 -1.4887 -0.8477,3-1|H 1.5863 -1.412 0.933,3-1|H 3.0803 0.5823 0.7638,4-1|H 2.9923 0.5047 -1.0019,4-1|H 3.7639 -0.8105 -0.0959,4-1|H -3.8297 0.3109 -0.2137,6-1|H -3.1498 -1.1607 0.5213,6-1|H -2.8475 -0.7915 -1.2078,6-1',
  'peroxypropionic acid|C3H6O3|65136|3d|12|11|O 1.1383 -0.7811 -9.0E-4|O 0.1159 1.2905 0.0040|O 2.3286 0.0538 -0.0046,0-1|C -1.2029 -0.7515 0.0066|C -2.4465 0.1202 -0.0078,3-1|C 0.0665 0.068 0.0026,0-1,1-2,3-1|H -1.2089 -1.3771 0.9054,3-1|H -1.2027 -1.3955 -0.8792,3-1|H -2.4791 0.7733 0.8706,4-1|H -3.3475 -0.5008 -0.0061,4-1|H -2.4706 0.7564 -0.8989,4-1|H 2.4987 -0.0187 -0.9594,2-1',
  'phosgene|CCl2O|6371|3d|4|3|Cl -1.4422 0.8003 -1.0E-4|Cl 1.4424 0.8001 -1.0E-4|O -2.0E-4 -1.4135 -1.0E-4|C -1.0E-4 -0.1869 2.0E-4,0-1,1-1,2-2',
  'phosphenous acid|HO2P|22497|3d|4|3|P 0.0927 -0.6685 0|O -1.2077 0.2943 0,0-1|O 1.115 0.3743 0,0-2|H -1.2084 0.868 -0.7957,1-1',
  'phosphinideneboron|BHP|6327372|2d|3|2|P 2.5369 -0.25|B 3.403 0.25,0-2|H 2.0 0.06,0-1',
  'phosphinidenemethanone|CHOP|18323474|3d|4|3|P 1.4753 0 0|O -1.3257 0 -1.0E-4|C -0.1497 0 1.0E-4,0-2,1-2|H 1.5968 0.4956 1.3283,0-1',
  'phosphinidenemethylenephosphine|CH2P2|139351|3d|5|4|P -1.625 1.0E-4 -1.0E-4|P 1.6251 1.0E-4 -1.0E-4|C 0 -2.0E-4 2.0E-4,0-2,1-2|H -1.7465 -0.8616 1.1258,0-1|H 1.7465 -0.8615 1.1258,1-1',
  'phosphinidenephosphine|H2P2|142559|3d|4|3|P -1.1396 0 0|P 1.1396 0 0,0-2|H -1.3387 0.8543 1.1103,0-1|H 1.3388 -0.8541 -1.1104,1-1',
  'phosphinidenesulfuranylideneboron|BHPS|23568137|2d|4|3|S 2.866 0|P 3.732 0.5,0-2|B 2.0 -0.5,0-2|H 4.269 0.19,1-1',
  'phosphinidynephosphine|P2|5460700|3d|2|1|P -1.1395 0 0|P 1.1395 0 0,0-3',
  'phosphinidynesilicon|PSi|21265510|2d|2|1|P 3.0 0|Si 2.0 0,0-3',
  'phosphino(propyl)phosphine|C3H10P2|22095238|3d|15|14|P 1.2943 -0.9481 -0.0039|P 2.9094 0.6594 -6.0E-4,0-1|C -1.4655 -0.4733 0.0041|C -0.1186 0.2443 0.0055,0-1,2-1|C -2.6196 0.5176 -0.0051,2-1|H -1.5506 -1.1255 -0.874,2-1|H -1.5556 -1.1161 0.8886,2-1|H -0.0487 0.895 0.8847,3-1|H -0.0548 0.8805 -0.8852,3-1|H -2.59 1.1629 0.8787,4-1|H -2.5848 1.1525 -0.8963,4-1|H -3.5759 -0.0148 -0.0048,4-1|H 1.2807 -1.2712 1.3736,0-1|H 2.5817 1.2731 1.2316,1-1|H 3.9682 -0.1202 0.5219,1-1',
  'phosphinoboron|BH2P|18618950|2d|4|3|P 2.5369 0.06|B 3.403 0.56,0-1|H 2.0 0.37,0-1|H 2.5369 -0.56,0-1',
  'phosphinoformaldehyde|CH3OP|14953498|3d|6|5|P 1.4389 -0.1711 0|O -1.18 -0.3155 0|C -0.259 0.4866 0,0-1,1-2|H 1.2498 -1.2739 -0.8661,0-1|H 2.0417 0.7677 -0.8704,0-1|H -0.3949 1.579 -7.0E-4,2-1',
  'phosphinoformic acid ethyl ester|C3H7O2P|18694614|3d|13|12|P -2.3759 0.9742 1.0E-4|O 0.3023 0.4772 -1.0E-4|O -1.1386 -1.3304 0|C 1.4281 -0.4068 1.0E-4,1-1|C 2.6998 0.4144 0,3-1|C -0.9158 -0.1285 -1.0E-4,0-1,1-1,2-2|H 1.3957 -1.0391 0.8943,3-1|H 1.3959 -1.0395 -0.8939,3-1|H 2.7382 1.0654 -0.8795,4-1|H 2.7379 1.0658 0.8794,4-1|H 3.5824 -0.2313 2.0E-4,4-1|H -3.2093 0.2332 0.8711,0-1|H -1.8894 1.9805 0.8676,0-1',
  'phosphinoformic acid|CH3O2P|14345805|3d|7|6|P -1.6578 0.1675 0|O 0.9193 1.0687 0|O 0.5867 -1.1889 0|C 0.1518 -0.0472 -1.0E-4,0-1,1-1,2-2|H -1.7487 1.2812 0.8681,0-1|H -2.0068 -0.8934 0.8689,0-1|H 1.8768 0.8553 2.0E-4,1-1',
  'phosphinomethanediol|CH5O2P|21852519|3d|9|8|P 1.7233 -0.0022 -0.0896|O -0.806 1.1655 -0.1169|O -0.8106 -1.1637 -0.1168|C -0.1067 4.0E-4 0.3233,0-1,1-1,2-1|H -0.1533 0.0049 1.4177,3-1|H 1.982 -1.3376 0.3003,0-1|H 1.5839 -0.2884 -1.4683,0-1|H -0.4018 1.4237 -0.9624,1-1|H -1.4841 -1.3638 0.5553,2-1',
  'phosphinomethanol|CH5OP|19881796|3d|8|7|P -1.4897 -0.2209 0|O 1.3026 -0.332 0|C 0.187 0.5529 0,0-1,1-1|H 0.2783 1.198 0.8795,2-1|H 0.2801 1.1925 -0.8829,2-1|H -2.2286 0.9507 -0.2895,0-1|H -1.4658 -0.7 -1.3312,0-1|H 1.1465 -0.975 0.7123,1-1',
  'phosphinomethylphosphine|CH6P2|4364299|3d|9|8|P -1.5653 -0.332 0|P 1.5653 -0.332 0|C 0 0.664 0,0-1,1-1|H 0.0014 1.3112 0.8827,2-1|H -1.0E-4 1.31 -0.8835,2-1|H -2.4521 0.7319 0.29,0-1|H -1.4749 -0.8018 1.3317,0-1|H 1.2107 -1.214 1.048,1-1|H 1.2102 -1.2155 -1.0466,1-1',
  'phosphinophosphine|H4P2|139283|3d|6|5|P 1.139 0 0|P -1.139 0 0,0-1|H 1.3408 0.5277 -1.2973,0-1|H 1.3403 1.2293 0.6712,0-1|H -1.3403 1.387 -0.1948,1-1|H -1.3408 0.0364 1.4,1-1',
  'phosphinophosphinous acid|H4OP2|19934097|3d|7|6|P -0.3668 -0.7852 0|P 1.6636 0.2467 0,0-1|O -1.2968 0.5385 0,0-1|H -0.443 -1.0933 -1.3789,0-1|H 1.7519 0.5189 1.3857,1-1|H 2.4782 -0.9095 0.0427,1-1|H -1.2283 1.0042 0.8607,2-1',
  'phosphinophosphonous acid|H4O2P2|22572018|3d|8|7|P 0.2495 2.0E-4 0.6404|P -1.8912 0.0013 -0.1349,0-1|O 0.8193 -1.2225 -0.2526,0-1|O 0.8224 1.221 -0.2529,0-1|H -2.2273 -1.3325 0.1967,1-1|H -1.6168 -0.2689 -1.4964,1-1|H 0.611 -1.0803 -1.2006,2-1|H 1.7997 1.2671 -0.1822,3-1',
  'phosphinosilicon|H2PSi|6327267|2d|4|3|P 2.5369 0.06|Si 3.403 0.56,0-1|H 2.0 0.37,0-1|H 2.5369 -0.56,0-1',
  'phosphinothious acid|H3PS|15336404|3d|5|4|S 1.0532 0 0|P -1.0532 0 0,0-1|H -1.2534 0.4506 1.3263,1-1|H -1.2531 1.2704 -0.5902,1-1|H 1.2369 -0.1533 -1.3195,0-1',
  'phosphinous acid|H3OP|143409|3d|5|4|P -0.8091 0 0|O 0.8091 0 0,0-1|H -1.009 0.8962 1.0766,0-1|H -1.0088 -1.1644 0.7787,0-1|H 1.1509 0.8538 -0.3414,1-1',
  'phosphonous acid|H3O2P|3014827|3d|6|5|P 1.0E-4 -0.708 0|O 1.2206 0.354 0,0-1|O -1.2207 0.354 0,0-1|H 0 -1.0172 -1.3808,0-1|H 2.0727 -0.1042 -0.1619,1-1|H -2.0727 -0.1045 -0.162,2-1',
  'phosphorosomethane|CH3OP|13978813|3d|6|5|P 0.2119 0.69 0|O 1.1471 -0.4325 0,0-2|C -1.359 -0.2575 0,0-1|H -1.434 -0.8926 0.8877,2-1|H -1.4342 -0.8926 -0.8877,2-1|H -2.2115 0.4277 1.0E-4,2-1',
  'phosphorosomethanol|CH3O2P|17903869|3d|7|6|P 0.9618 0.6333 -0.2838|O -1.6065 -0.486 -0.2032|O 1.4212 -0.6845 0.1478,0-2|C -0.7765 0.5371 0.3392,0-1,1-1|H -0.7556 0.4079 1.4266,3-1|H -1.2607 1.4966 0.1305,3-1|H -2.4795 -0.397 0.2157,1-1',
  'phosphorosooxymethane|CH3O2P|10964403|3d|7|6|P 0.6496 0.6477 0|O -0.5507 -0.4431 0,0-1|O 1.771 -0.2877 0,0-2|C -1.87 0.083 0,1-1|H -2.0588 0.68 0.8995,3-1|H -2.5704 -0.7578 -1.0E-4,3-1|H -2.0587 0.68 -0.8995,3-1',
  'phosphorosooxyphosphine|H2O2P2|18542007|3d|6|5|P 2.0846 0.0199 0|P -0.7693 0.6637 0|O 0.5052 -0.3334 0,0-1,1-1|O -1.8204 -0.3502 0,1-2|H 2.1829 0.4939 -1.3296,0-1|H 2.5781 -1.2719 -0.2997,0-1',
  'phosphorosophosphine|H2OP2|21946578|3d|5|4|P -1.6481 -0.1927 0|P 0.4409 0.718 0,0-1|O 1.2072 -0.5253 0,1-2|H -2.3799 0.9829 0.2912,0-1|H -1.6571 -0.6742 1.3305,0-1',
  'phosphorus|P|5462309|2d|1|0|P 2.0 0',
  'prop-1-en-1-ol|C3H6O|143500|3d|10|9|O 1.8474 0.1057 1.0E-4|C -1.9089 -0.1196 1.0E-4|C -0.51 0.3991 -1.0E-4,1-1|C 0.5715 -0.3852 -1.0E-4,0-1,2-2|H -2.4397 0.2389 0.8872,1-1|H -2.4399 0.2389 -0.887,1-1|H -1.9441 -1.2138 0,1-1|H -0.3916 1.4793 0,2-1|H 0.5583 -1.4646 0,3-1|H 1.803 1.0775 2.0E-4,0-1',
  'prop-1-en-1-one|C3H4O|138641|3d|8|7|O -1.7546 -0.2515 0|C 1.7914 -0.3795 0|C 0.5997 0.5178 0,1-1|C -0.6365 0.1132 0,0-2,2-2|H 1.5066 -1.4365 0.0018,1-1|H 2.4022 -0.1898 -0.8878,1-1|H 2.4041 -0.1873 0.886,1-1|H 0.7904 1.5868 -8.0E-4,2-1',
  'prop-1-en-2-ol|C3H6O|141483|3d|10|9|O -0.4399 -1.2973 -1.0E-4|C 1.4341 0.2695 -1.0E-4|C -0.0406 0.0251 4.0E-4,0-1,1-1|C -0.9537 1.0026 -2.0E-4,2-2|H 1.6733 1.3381 -7.0E-4,1-1|H 1.8926 -0.1767 0.8882,1-1|H 1.8922 -0.1775 -0.8883,1-1|H -2.0144 0.7747 -4.0E-4,3-1|H -0.6631 2.0475 -4.0E-4,3-1|H 0.3615 -1.8488 -2.0E-4,0-1',
  'prop-1-ene-1,1,2,3-tetrol|C3H6O4|21071834|3d|13|12|O 2.3827 0.3267 0.5416|O 0.4262 -1.656 -0.1455|O -2.0877 -0.6709 0.2632|O -1.2921 1.5455 -0.0244|C 1.4078 0.5538 -0.4679,0-1|C 0.2006 -0.2897 -0.1819,1-1,4-1|C -1.0375 0.1907 0.0149,2-1,3-1,5-2|H 1.8362 0.2765 -1.4369,4-1|H 1.1793 1.6235 -0.4875,4-1|H 1.3754 -1.8024 -0.3006,1-1|H 3.1594 0.866 0.3148,0-1|H -2.8836 -0.1243 0.3749,2-1|H -2.2424 1.6619 0.143,3-1',
  'prop-1-ene-1,1,2-triol|C3H6O3|23131138|3d|12|11|O -1.2872 1.2727 1.0E-4|O 1.473 1.1024 1.0E-4|O 1.3323 -1.2662 0|C -0.641 0.05 -3.0E-4,0-1|C -1.5767 -1.1177 2.0E-4,3-1|C 0.6996 -0.0412 -1.0E-4,1-1,2-1,3-2|H -2.2167 -1.0896 0.8883,4-1|H -2.2167 -1.0901 -0.888,4-1|H -1.0534 -2.0787 4.0E-4,4-1|H -2.2462 1.1106 1.0E-4,0-1|H 2.4022 0.8171 2.0E-4,1-1|H 2.2887 -1.0929 1.0E-4,2-1',
  'prop-1-ene-1,1,3-triol|C3H6O3|21542643|3d|12|11|O -2.4491 -0.2003 -0.4861|O 2.0803 -0.8305 -0.1402|O 1.1215 1.3421 -0.1314|C -1.4929 0.2484 0.4646,0-1|C -0.2335 -0.5367 0.2845,3-1|C 0.9737 -0.023 0.0086,1-1,2-1,4-2|H -1.8931 0.0756 1.4685,3-1|H -1.3483 1.3239 0.3274,3-1|H -0.3217 -1.6158 0.3945,4-1|H -3.2659 0.3034 -0.3291,0-1|H 2.8338 -0.2477 -0.3338,1-1|H 2.0591 1.5075 -0.3267,2-1',
  'prop-1-ene-1,1-diol|C3H6O2|12429745|3d|11|10|O 1.6683 0.7237 2.0E-4|O 0.5552 -1.3743 1.0E-4|C -0.6838 0.6467 0|C -2.0314 0.0016 1.0E-4,2-1|C 0.4917 0.0023 -5.0E-4,0-1,1-1,2-2|H -0.6804 1.7345 2.0E-4,2-1|H -2.5914 0.3138 0.8871,3-1|H -2.5919 0.3145 -0.8862,3-1|H -1.9795 -1.091 -4.0E-4,3-1|H 2.3961 0.0794 5.0E-4,0-1|H 1.4968 -1.6155 4.0E-4,1-1',
  'prop-1-ene|C3H6|8252|3d|9|8|C 1.2818 -0.2031 0|C -0.0643 0.4402 0,0-1|C -1.2175 -0.2371 0,1-2|H 1.8429 0.1063 -0.8871,0-1|H 1.2188 -1.2959 0,0-1|H 1.8429 0.1063 0.8871,0-1|H -0.095 1.5262 0,1-1|H -2.1647 0.2911 0,2-1|H -1.239 -1.3212 0,2-1',
  'prop-1-enyldiazene|C3H6N2|20770475|3d|11|10|N 1.2583 0.4247 0|N 2.2433 -0.3334 0,0-2|C -2.4402 -0.2825 0|C -1.1197 0.4135 0,2-1|C 0.0583 -0.2224 0,0-1,3-2|H -1.1405 1.5005 0,3-1|H -3.0127 0.0050 -0.8871,2-1|H -2.3359 -1.3722 1.0E-4,2-1|H -3.0128 0.0051 0.887,2-1|H 0.0732 -1.3104 0,4-1|H 3.1238 0.1934 0,1-1',
  'prop-1-enylideneamine|C3H5N|12161969|3d|9|8|N 1.752 -0.2513 0|C -1.7909 -0.3789 0|C -0.5987 0.5177 0,1-1|C 0.6376 0.1124 0,0-2,2-2|H -2.4044 -0.1852 0.8851,1-1|H -1.5069 -1.4361 0.0035,1-1|H -2.4008 -0.19 -0.8886,1-1|H -0.7894 1.5868 -9.0E-4,2-1|H 1.8147 -1.2755 0,0-1',
  'prop-1-enylidenesilicon|C3H4Si|10844331|2d|8|7|Si 4.5981 0.5|C 2.0 0|C 2.866 -0.5,1-1|C 3.732 0,0-2,2-2|H 2.31 0.5369,1-1|H 1.4631 0.31,1-1|H 1.69 -0.5369,1-1|H 2.866 -1.12,2-1',
  'prop-1-yn-1-ol|C3H4O|6432594|3d|8|7|O 1.9619 3.0E-4 2.0E-4|C -2.029 2.0E-4 2.0E-4|C -0.5667 -1.0E-4 -2.0E-4,1-1|C 0.6338 -4.0E-4 -2.0E-4,0-1,2-3|H -2.418 0.3801 0.9497,1-1|H -2.4183 0.6327 -0.8034,1-1|H -2.4186 -1.0118 -0.1455,1-1|H 2.3017 0.6972 -0.5863,0-1',
  'prop-1-yne-1,3-diol|C3H4O2|13828210|3d|9|8|O 2.1842 0.6362 0|O -2.4668 0.2411 3.0E-4|C 1.4403 -0.574 2.0E-4,0-1|C 0.0089 -0.2737 0,2-1|C -1.1666 -0.0296 -4.0E-4,1-1,3-3|H 1.7177 -1.1412 -0.893,2-1|H 1.7272 -1.1607 0.8781,2-1|H 2.0008 1.0953 0.8376,0-1|H -2.6249 1.1508 -0.3038,1-1',
  'prop-1-yne|C3H4|6335|3d|7|6|C -1.375 1.0E-4 0|C 0.0873 -2.0E-4 1.0E-4,0-1|C 1.2877 1.0E-4 -1.0E-4,1-3|H -1.7644 0.066 1.0204,0-1|H -1.7641 0.851 -0.5673,0-1|H -1.7644 -0.9165 -0.4533,0-1|H 2.3527 3.0E-4 -2.0E-4,2-1',
  'prop-1-ynoxyurea|C4H6N2O2|23343071|3d|14|13|O 0.1474 0.7983 -9.0E-4|O -2.545 1.0243 0.0015|N -0.6765 -0.3396 -5.0E-4,0-1|N -2.7741 -1.2592 1.0E-4|C -2.0314 -0.0937 -4.0E-4,1-2,2-1,3-1|C 3.9286 -0.4852 0.0012|C 1.407 0.3705 -9.0E-4,0-1|C 2.5438 -0.0155 -1.0E-4,5-1,6-3|H -0.2542 -1.2622 -0.0018,2-1|H -2.33 -2.1712 -0.0010,3-1|H -3.7882 -1.2371 0.0012,3-1|H 4.0171 -1.4372 -0.5307,5-1|H 4.5859 0.2396 -0.4885,5-1|H 4.2886 -0.633 1.0238,5-1',
  'prop-1-ynylamine|C3H5N|17140|3d|9|8|N 2.0439 0 -1.0E-4|C -2.0562 0 -1.0E-4|C -0.594 0 1.0E-4,1-1|C 0.6064 1.0E-4 1.0E-4,0-1,2-3|H -2.4454 0.916 -0.4547,1-1|H -2.4454 -0.8516 -0.5663,1-1|H -2.4456 -0.0644 1.0203,1-1|H 2.5782 0.6016 0.6176,0-1|H 2.5779 -0.6025 -0.6172,0-1',
  'prop-1-ynylboron|C3H3B|22894245|2d|7|6|C 2.0 -0.75|C 2.866 -0.25,0-1|C 3.732 0.25,1-3|B 4.5981 0.75,2-1|H 1.69 -0.2131,0-1|H 1.4631 -1.06,0-1|H 2.31 -1.2869,0-1',
  'prop-1-ynylcarbamic acid|C4H5NO2|22997251|3d|12|11|O 2.7166 0.5914 -3.0E-4|O 1.5543 -1.3575 1.0E-4|N 0.4555 0.6943 1.0E-4|C 1.5662 -0.1324 0,0-1,1-2,2-1|C -3.433 -0.2595 -4.0E-4|C -0.8468 0.3748 3.0E-4,2-1|C -2.0128 0.0889 2.0E-4,4-1,5-3|H 0.6398 1.6941 -1.0E-4,2-1|H -3.853 -0.1825 1.0069,4-1|H -3.9978 0.4102 -0.6558,4-1|H -3.582 -1.2846 -0.3527,4-1|H 3.5106 0.0153 -5.0E-4,0-1',
  'prop-1-ynylcyanamide|C4H4N2|20342849|3d|10|9|N 0.7625 -0.9323 0|N 2.7279 0.7772 0|C -3.0641 0.5399 -1.0E-4|C -1.6994 0.015 1.0E-4,2-1|C -0.579 -0.416 0,0-1,3-3|C 1.8522 0.0161 0,0-1,1-3|H -3.1637 1.3656 0.711,2-1|H -3.3382 0.9114 -0.9921,2-1|H -3.7804 -0.2381 0.2807,2-1|H 0.9337 -1.8934 -0.327,0-1',
  'prop-1-ynylphosphine|C3H5P|145615|3d|9|8|P 2.3341 -3.0E-4 0|C -2.1529 -3.0E-4 0|C -0.6908 2.0E-4 0,1-1|C 0.5095 4.0E-4 -1.0E-4,0-1,2-3|H -2.5419 -0.8442 -0.5775,1-1|H -2.5421 -0.0786 1.0196,1-1|H -2.5424 0.9217 -0.442,1-1|H 2.5331 -0.3175 -1.3645,0-1|H 2.5327 -1.3265 0.4516,0-1',
  'prop-1-ynylurea|C4H6N2O|23186072|3d|13|12|O 1.5198 -1.3614 1.0E-4|N 0.4515 0.7024 2.0E-4|N 2.7592 0.5748 -4.0E-4|C 1.5711 -0.1323 1.0E-4,0-2,1-1,2-1|C -0.8503 0.381 3.0E-4,1-1|C -3.4354 -0.2577 -4.0E-4|C -2.0159 0.0932 1.0E-4,4-3,5-1|H 0.6325 1.7027 2.0E-4,1-1|H 2.7764 1.5891 -5.0E-4,2-1|H 3.6543 0.0974 -7.0E-4,2-1|H -3.9649 0.2607 0.8046,5-1|H -3.9046 0.0199 -0.9491,5-1|H -3.5703 -1.3341 0.1428,5-1',
  'prop-2-en-1-ol|C3H6O|7858|3d|10|9|O -1.6866 -0.3884 -0.0862|C -0.6492 0.5821 -0.0832,0-1|C 0.5993 -0.052 0.434,1-1|C 1.7364 -0.1417 -0.2646,2-2|H -0.5357 0.9776 -1.0975,1-1|H -0.9503 1.4038 0.5733,1-1|H 0.5734 -0.4584 1.4416,2-1|H 2.6117 -0.6133 0.1688,3-1|H 1.815 0.2496 -1.2729,3-1|H -1.4343 -1.0887 -0.7125,0-1',
  'prop-2-en-1-one|C3H3O|5378000|2d|7|6|O 4.5981 -0.25|C 2.866 -0.25|C 2.0 0.25,1-2|C 3.732 0.25,0-2,1-1|H 2.866 -0.87,1-1|H 2.0 0.87,2-1|H 1.4631 -0.06,2-1',
  'prop-2-ene-1,1,1,2-tetrol|C3H6O4|21867950|3d|13|12|O 1.0471 0.671 -1.1831|O 1.165 -1.3475 0.0087|O 1.0473 0.6863 1.1738|O -1.4415 1.2107 2.0E-4|C 0.6568 -0.0194 0,0-1,1-1,2-1|C -0.8573 -0.0476 2.0E-4,3-1,4-1|C -1.6173 -1.1535 2.0E-4,5-2|H -2.7006 -1.0873 3.0E-4,6-1|H -1.1888 -2.1493 -1.0E-4,6-1|H 2.018 0.7162 -1.1703,0-1|H 2.1341 -1.2744 0.0081,1-1|H 2.0182 0.7314 1.1602,2-1|H -2.4079 1.0994 3.0E-4,3-1',
  'prop-2-ene-1,1,1-triol|C3H6O3|22051936|3d|12|11|O 0.3355 -1.3463 -0.4922|O 1.0705 0.8264 -0.9707|O 1.1702 0.0104 1.2291|C 0.4503 -0.0157 -0.0026,0-1,1-1,2-1|C -0.9262 0.5661 0.2247,3-1|C -2.1004 -0.041 0.0118,4-2|H -0.9541 1.5867 0.6033,4-1|H 1.2404 -1.6646 -0.6485,0-1|H 1.9615 0.4679 -1.1204,1-1|H 2.0584 -0.335 1.0382,2-1|H -3.0287 0.4827 0.2145,5-1|H -2.1692 -1.0556 -0.3628,5-1',
  'prop-2-ene-1,1,2-triol|C3H6O3|19610388|3d|12|11|O -1.3397 0.0057 1.1718|O -1.3395 0.0038 -1.1718|O 0.8867 1.3533 -0.0011|C -0.7013 -0.4876 3.0E-4,0-1,1-1|C 0.7233 -0.0193 1.0E-4,2-1,3-1|C 1.7706 -0.8558 7.0E-4,4-2|H -0.7551 -1.5828 0.0013,3-1|H 2.789 -0.4823 3.0E-4,5-1|H 1.6323 -1.9318 0.0015,5-1|H -2.0647 -0.6068 1.3827,0-1|H -2.0645 -0.6091 -1.3818,1-1|H 1.8402 1.5457 -0.0013,2-1',
  'prop-2-ene-1,1-diol|C3H6O2|5250549|3d|11|10|O -0.6379 -1.341 -0.0799|O -1.4736 0.8298 -0.3139|C -0.5726 -0.0065 0.4012,0-1,1-1|C 0.8062 0.568 0.2516,2-1|C 1.8779 -0.0502 -0.2591,3-2|H -0.8402 0.0037 1.4642,2-1|H 0.9368 1.589 0.605,3-1|H 2.8305 0.466 -0.3137,4-1|H 1.8365 -1.0677 -0.6299,4-1|H -1.3488 -1.7885 0.4097,0-1|H -2.3355 0.7698 0.1322,1-1',
  'prop-2-ene-1,2-diol|C3H6O2|20316175|3d|11|10|O 1.8315 -0.0304 0.397|O -0.7112 -1.3385 -0.0386|C 0.8635 0.4734 -0.5135,0-1|C -0.4976 0.0262 -0.0815,1-1,2-1|C -1.4863 0.8693 0.2366,3-2|H 0.9475 1.5648 -0.5381,2-1|H 1.0861 0.0848 -1.5126,2-1|H -2.464 0.5096 0.5393,4-1|H -1.3406 1.9438 0.2022,4-1|H 2.7023 0.263 0.079,0-1|H -1.6265 -1.5004 0.2483,1-1',
  'prop-2-enehydroxamic acid|C3H5NO2|12551465|3d|11|10|O -2.3837 -0.0674 0.0014|O -0.0702 1.3424 3.0E-4|N -1.1373 -0.7087 -0.0014,0-1|C -0.0417 0.1161 -0.0017,1-2,2-1|C 1.2275 -0.6569 0.0016,3-1|C 2.4054 -0.0255 -1.0E-4,4-2|H 1.1866 -1.7408 0.0042,4-1|H -1.1411 -1.719 0.0832,2-1|H 3.3273 -0.5976 0.0016,5-1|H 2.4887 1.0556 -0.0034,5-1|H -2.5896 -0.088 -0.9486,0-1',
  'prop-2-enylideneamine|C3H4N|144673|2d|8|7|N 4.5981 0.25|C 2.866 0.25|C 2.0 -0.25,1-2|C 3.732 -0.25,0-2,1-1|H 2.866 0.87,1-1|H 1.4631 0.06,2-1|H 2.0 -0.87,2-1|H 5.135 -0.06,0-1',
  'prop-2-yn-1-ol|C3H4O|7859|3d|8|7|O -1.6526 -0.4924 0|C -0.7514 0.6074 0,0-1|C 0.6336 0.1352 1.0E-4,1-1|C 1.7704 -0.2502 0,2-3|H -0.9541 1.2068 -0.8924,1-1|H -0.9608 1.2273 0.8771,1-1|H -1.5237 -0.9781 0.8328,0-1|H 2.7789 -0.5921 -1.0E-4,3-1',
  'prop-2-yn-1-one|C3HO|6432069|2d|5|4|O 5.135 0.155|C 3.403 0.155|C 4.269 0.655,0-2,1-1|C 2.5369 -0.345,1-3|H 2.0 -0.655,3-1',
  'prop-2-yne-1,1-diol|C3H4O2|5250547|3d|9|8|O 1.1574 1.1782 0.1664|O 1.1918 -1.1631 0.1683|C 0.5703 -8.0E-4 -0.3695,0-1,1-1|C -0.8699 -0.0055 -0.0943,2-1|C -2.0495 -0.0089 0.129,3-3|H 0.7384 -0.0034 -1.4516,2-1|H 1.9312 1.3899 -0.3828,0-1|H 0.7915 -1.3498 1.0345,1-1|H -3.0958 -0.0119 0.3272,4-1',
  'prop-2-ynehydroxamic acid|C3H3NO2|22485398|3d|9|8|O -2.3287 -0.4339 -0.0024|O -0.3766 1.4653 -5.0E-4|N -0.9693 -0.7739 0.0019,0-1|C -0.0899 0.2744 0.0023,1-2,2-1|C 1.3031 -0.108 2.0E-4,3-1|C 2.4614 -0.4238 -0.0015,4-3|H -0.7394 -1.7578 0.0838,2-1|H -2.522 -0.5107 -0.952,0-1|H 3.4888 -0.7041 -0.0031,5-1',
  'propa-1,2-dien-1-ol|C3H4O|13193423|3d|8|7|O 1.6564 0.4291 0|C 0.6852 -0.5259 0,0-1|C -0.5504 -0.1427 0,1-2|C -1.7912 0.2395 0,2-2|H 1.0466 -1.5404 0.0016,1-1|H -2.0441 1.2922 0.048,3-1|H -2.5929 -0.4881 -0.0474,3-1|H 1.2387 1.3081 -0.0012,0-1',
  'propa-1,2-dien-1-one|C3H2O|143780|3d|6|5|O 1.8067 0 2.0E-4|C -1.8678 0 2.0E-4|C -0.5697 0 -3.0E-4,1-2|C 0.6307 0 -1.0E-4,0-2,2-2|H -2.4207 -0.0438 -0.931,1-1|H -2.4199 0.0437 0.932,1-1',
  'propa-1,2-diene-1,3-dione|C3O2|136332|3d|5|4|O -2.3763 1.0E-4 0|O 2.3763 0 0|C 0 1.0E-4 0|C -1.2002 -1.0E-4 0,0-2,2-2|C 1.2002 0 0,1-2,2-2',
  'propa-1,2-dienylamine|C3H5N|13193424|3d|9|8|N -1.6892 0.4025 0|C -0.682 -0.4985 0,0-1|C 0.5622 -0.1331 0,1-2|C 1.809 0.2292 0,2-2|H -0.9884 -1.5365 0,1-1|H -1.4908 1.3953 0,0-1|H -2.6483 0.0789 -1.0E-4,0-1|H 2.0785 1.2789 0.0014,3-1|H 2.5993 -0.5123 -0.0014,3-1',
  'propa-1,2-dienylphosphine|C3H5P|145616|3d|9|8|P -1.9814 0.4618 0|C -0.5336 -0.6659 0,0-1|C 0.6595 -0.1511 0,1-2|C 1.8555 0.3553 0,2-2|H -0.6537 -1.7433 -0.0090,1-1|H -1.5081 1.4414 0.9054,0-1|H -2.8435 -0.2906 0.8324,0-1|H 2.0249 1.3702 0.3402,3-1|H 2.702 -0.2288 -0.3416,3-1',
  'propa-1,2-dienylsilicon|C3H3Si|21647140|2d|7|6|Si 2.0 0|C 2.866 -0.5,0-1|C 3.732 0,1-2|C 4.5981 0.5,2-2|H 2.866 -1.12,1-1|H 5.135 0.19,3-1|H 4.5981 1.12,3-1',
  'propan-1-ol|C3H8O|1031|3d|12|11|O 1.8381 -0.1603 -0.0038|C -0.53 -0.5081 0.0038|C 0.5908 0.52 0.0036,0-1,1-1|C -1.8989 0.1484 -0.0036,1-1|H -0.4276 -1.1648 -0.8685,1-1|H -0.4365 -1.1579 0.8822,1-1|H 0.5433 1.153 -0.8878,2-1|H 0.5477 1.1632 0.8882,2-1|H -2.03 0.7717 -0.8939,3-1|H -2.6851 -0.613 -0.0032,3-1|H -2.036 0.7789 0.8808,3-1|H 1.8848 -0.6971 0.8057,0-1',
  'propan-1-one|C3H5O|139982|2d|9|8|O 4.5981 -0.25|C 2.866 -0.25|C 2.0 0.25,1-1|C 3.732 0.25,0-2,1-1|H 2.4675 -0.7249,1-1|H 3.2646 -0.7249,1-1|H 2.31 0.7869,2-1|H 1.4631 0.56,2-1|H 1.69 -0.2869,2-1',
  'isopropanol|C3H8O|3776|3d|12|11|O -4.0E-4 1.3572 -0.1242|C 0 0.0177 0.3601,0-1|C -1.2599 -0.6878 -0.1179,1-1|C 1.2603 -0.6871 -0.1179,1-1|H -1.0E-4 0.0646 1.454,1-1|H -1.3079 -1.7139 0.259,2-1|H -2.1507 -0.1484 0.2213,2-1|H -1.3061 -0.7138 -1.2122,2-1|H 1.3089 -1.7132 0.259,3-1|H 2.1508 -0.1471 0.2213,3-1|H 1.3066 -0.7131 -1.2122,3-1|H -6.0E-4 1.3242 -1.0961,0-1',
  'propan-2-one hydrazone|C3H8N2|78937|3d|13|12|N 0.6595 -0.7685 0.0044|N 1.8265 -0.0998 -0.0021,0-1|C -0.4136 -0.036 -0.0045,0-2|C -1.8331 -0.5588 2.0E-4,2-1|C -0.2393 1.4631 0.0021,2-1|H -2.3643 -0.1753 -0.8747,3-1|H -1.8271 -1.6513 -0.0307,3-1|H -2.339 -0.2256 0.91,3-1|H -1.2195 1.945 0.0778,4-1|H 0.2206 1.8029 -0.9305,4-1|H 0.3503 1.7892 0.8641,4-1|H 1.9399 0.3974 -0.8853,1-1|H 2.5903 -0.7733 0.0372,1-1',
  'propan-2-one oxime|C3H7NO|67180|3d|12|11|O 1.8278 0.0759 0.0018|N 0.6338 0.8003 -0.0010,0-1|C -0.3926 0.0062 -0.0035,1-2|C -1.7696 0.6175 0.0022,2-1|C -0.2994 -1.5 5.0E-4,2-1|H -1.7096 1.7092 -0.0070,3-1|H -2.3175 0.282 -0.8824,3-1|H -2.3036 0.2959 0.9004,3-1|H -1.2984 -1.9436 -0.0267,4-1|H 0.2574 -1.838 -0.8777,4-1|H 0.2083 -1.8339 0.9094,4-1|H 2.4888 0.7887 0.0034,0-1',
  'propane-1,1,1,2-tetrol|C3H8O4|22404033|3d|15|14|O -1.4087 1.2495 0.025|O 1.3057 1.1368 -0.4812|O 0.7106 -0.073 1.4331|O 1.2284 -1.2091 -0.5572|C -0.8132 0.0435 -0.4587,0-1|C 0.6571 -0.034 0.0095,1-1,2-1,3-1,4-1|C -1.6798 -1.1136 0.0296,4-1|H -0.843 0.0801 -1.5546,4-1|H -1.746 -1.1259 1.1229,6-1|H -2.7048 -1.0067 -0.3426,6-1|H -1.2911 -2.0779 -0.3105,6-1|H -2.3099 1.2989 -0.3371,0-1|H 2.2341 1.078 -0.1996,1-1|H 1.6511 -0.1153 1.6743,2-1|H 2.1571 -1.2316 -0.2717,3-1',
  'propane-1,1,1,3-tetrol|C3H8O4|20476267|3d|15|14|O 1.0567 -0.7637 1.186|O 1.0884 -0.802 -1.1609|O 1.8564 1.0954 -0.0121|O -2.8512 0.2591 -0.0165|C -0.4817 0.618 -0.0056|C 0.9329 0.0123 -9.0E-4,0-1,1-1,2-1,4-1|C -1.6016 -0.4192 0.0101,3-1,4-1|H -0.6038 1.2858 0.8578,4-1|H -0.6054 1.2601 -0.8881,4-1|H -1.5468 -1.073 -0.8656,6-1|H -1.5616 -1.0312 0.9163,6-1|H 1.9557 -1.1333 1.1833,0-1|H 1.9883 -1.1674 -1.1241,1-1|H 2.7452 0.7024 0.0021,2-1|H -3.5453 -0.4218 -0.0063,3-1',
  'propane-1,1,1-triol|C3H8O3|3017849|3d|14|13|O -0.4298 -0.5406 -1.3211|O -1.601 -0.4658 0.7098|O -0.4387 1.4325 -0.053|C 0.8307 -0.4496 0.6838|C -0.4668 0.0099 -0.0072,0-1,1-1,2-1,3-1|C 2.1057 0.0135 -0.0123,3-1|H 0.8434 -0.0772 1.716,3-1|H 0.8438 -1.5452 0.7456,3-1|H 2.1645 1.1055 -0.0525,5-1|H 2.9823 -0.3482 0.5349,5-1|H 2.1667 -0.3739 -1.0339,5-1|H -1.244 -0.2489 -1.7646,0-1|H -1.3007 -0.96 1.4903,1-1|H -1.2536 1.7098 -0.5044,2-1',
  'propane-1,1,2,2-tetrol|C3H8O4|21545447|3d|15|14|O -0.663 -0.0525 -1.4292|O -1.1891 -1.242 0.5161|O 1.5823 -1.093 -0.0080|O 1.4532 1.2411 -0.015|C -0.6122 -0.0445 -0.0032,0-1,1-1|C 0.8532 0.0366 0.455,2-1,3-1,4-1|C -1.4244 1.1544 0.4842,4-1|H 0.8862 0.0286 1.5517,5-1|H -2.4743 1.0641 0.1809,6-1|H -1.0521 2.0945 0.0642,6-1|H -1.4129 1.2199 1.5774,6-1|H -1.5475 0.2383 -1.7075,0-1|H -2.1529 -1.1254 0.5578,1-1|H 2.3251 -1.226 0.6051,2-1|H 2.1685 1.4639 0.6046,3-1',
  'propane-1,1,2,3-tetrol|C3H8O4|21627884|3d|15|14|O -0.2603 1.1173 0.8889|O 2.0982 0.6819 -0.5156|O 1.3471 -1.1418 0.7291|O -2.6353 0.0336 -0.1536|C -0.2582 0.3286 -0.3039,0-1|C 1.112 -0.3417 -0.4203,1-1,2-1,4-1|C -1.4035 -0.6779 -0.2246,3-1,4-1|H -0.4129 1.0244 -1.1366,4-1|H 1.1506 -0.9669 -1.3197,5-1|H -1.4223 -1.3225 -1.1086,6-1|H -1.3297 -1.2945 0.677,6-1|H -1.1362 1.534 0.9603,0-1|H 2.8702 0.2923 -0.96,1-1|H 1.9987 -1.8182 0.4778,2-1|H -3.3448 -0.6299 -0.1068,3-1',
  'propane-1,1,2-triol|C3H8O3|449470|3d|14|13|O -1.3106 1.2529 0.0861|O 1.4787 1.0953 -0.0895|O 1.3592 -1.242 -0.0708|C -0.6688 0.0449 -0.315,0-1|C 0.721 -0.0336 0.3241,1-1,2-1,3-1|C -1.5796 -1.1173 0.0651,3-1|H -0.5745 0.0733 -1.4072,3-1|H 0.6293 -0.0064 1.4165,4-1|H -2.5716 -0.9862 -0.3806,5-1|H -1.7254 -1.1583 1.1502,5-1|H -1.1723 -2.0753 -0.2707,5-1|H -0.7248 1.9892 -0.1596,0-1|H 2.1597 1.2466 0.5876,1-1|H 2.0149 -1.4553 0.6146,2-1',
  'propane-1,1,3,3-tetrol|C3H8O4|5231315|3d|15|14|O 1.4962 0.9458 -0.9175|O 2.3542 -0.7359 0.4607|O -2.3388 -0.7635 -0.4568|O -1.5325 0.9712 0.887|C 0.0113 -0.6964 0.0143|C 1.2643 0.15 0.2361,0-1,1-1,4-1|C -1.2547 0.1288 -0.2237,2-1,3-1,4-1|H 0.1631 -1.3674 -0.8419,4-1|H -0.1317 -1.3585 0.8786,4-1|H 1.1414 0.7978 1.1111,5-1|H -1.1385 0.7596 -1.1112,6-1|H 2.0308 1.7075 -0.6361,0-1|H 3.0273 -0.2398 0.9566,1-1|H -2.9946 -0.2841 -0.9911,2-1|H -1.2818 0.4966 1.6972,3-1',
  'propane-1,1,3-triol|C3H8O3|11392857|3d|14|13|O 2.0676 0.902 0.0905|O 1.2709 -1.2913 0.2293|O -2.6602 0.2171 0.1922|C -0.2875 0.5323 0.1239|C 1.0623 -0.0066 -0.3401,0-1,1-1,3-1|C -1.4531 -0.3534 -0.2957,2-1,3-1|H -0.4335 1.5528 -0.2525,3-1|H -0.2929 0.6301 1.218,3-1|H 1.0834 -0.0813 -1.4335,4-1|H -1.3644 -1.359 0.1258,5-1|H -1.5204 -0.4381 -1.3849,5-1|H 2.8314 0.7823 -0.499,0-1|H 1.9064 -1.7564 -0.3408,1-1|H -2.7531 1.097 -0.2111,2-1',
  'propane-1,1-diol|C3H8O2|134919|3d|13|12|O -0.6203 -1.3491 -0.1491|O -1.6468 0.748 -0.0272|C 0.7382 0.6682 -0.255|C -0.4991 -0.015 0.326,0-1,1-1,2-1|C 2.0281 -0.0522 0.1053,2-1|H 0.6538 0.7173 -1.3479,2-1|H 0.7826 1.7063 0.0957,2-1|H -0.431 -0.0464 1.4189,3-1|H 2.8881 0.4876 -0.3035,4-1|H 2.1513 -0.1133 1.1913,4-1|H 2.0455 -1.0681 -0.3011,4-1|H -0.3198 -1.3699 -1.0731,0-1|H -2.3243 0.5759 0.6485,1-1',
  'propane-1,2,2,3-tetrol|C3H8O4|20195342|3d|15|14|O 0.7143 -1.3097 -0.9235|O -0.7116 -1.3122 0.9237|O -1.7429 1.2004 0.0787|O 1.7437 1.1994 -0.0791|C -1.0E-4 -0.4873 0,0-1,1-1|C -1.0064 0.353 -0.7922,2-1,4-1|C 1.003 0.3566 0.7925,3-1,4-1|H -1.7176 -0.2952 -1.3172,5-1|H -0.5026 0.9662 -1.5473,5-1|H 0.497 0.9731 1.5433,6-1|H 1.7119 -0.2897 1.3228,6-1|H 1.5602 -1.5632 -0.5179,0-1|H -1.5563 -1.5695 0.5179,1-1|H -2.3649 1.705 -0.4725,2-1|H 2.3638 1.7061 0.4724,3-1',
  'propane-1,2,2-triol|C3H8O3|21891976|3d|14|13|O -0.4332 0.7746 -1.2069|O -0.3998 0.8916 1.1337|O 2.0122 0.0060 -0.0197|C -0.3994 0.0228 0.0034,0-1,1-1|C 0.8649 -0.8363 0.0474,2-1,3-1|C -1.6447 -0.8588 0.0422,3-1|H 0.9056 -1.5198 -0.807,4-1|H 0.9229 -1.4063 0.9804,4-1|H -2.5565 -0.2502 0.0213,5-1|H -1.6851 -1.5293 -0.8228,5-1|H -1.6795 -1.4552 0.9602,5-1|H -1.3543 1.0258 -1.388,0-1|H -1.3191 1.1389 1.329,1-1|H 2.7926 -0.5733 0.01,2-1',
  'propane-1,2-diol|C3H8O2|1030|3d|13|12|O -0.4721 -1.3536 -0.1558|O 1.934 0.0013 0.1076|C -0.4535 -0.0168 0.3428,0-1|C 0.7489 0.7009 -0.2569,1-1,2-1|C -1.7573 0.6681 -0.0377,2-1|H -0.3491 -0.0765 1.4317,2-1|H 0.7012 0.7211 -1.3507,3-1|H 0.826 1.7275 0.113,3-1|H -2.6111 0.1308 0.389,4-1|H -1.7824 1.7013 0.3216,4-1|H -1.8983 0.6691 -1.1241,4-1|H -1.2339 -1.8054 0.2456,0-1|H 1.8475 -0.9097 -0.2214,1-1',
  'propane-1,3-diol|C3H8O2|10442|3d|13|12|O 2.397 0.3414 0.0052|O -2.4038 0.3366 0.0061|C 0.0043 0.3406 -0.0113|C 1.2616 -0.513 9.0E-4,0-1,2-1|C -1.259 -0.5057 -9.0E-4,1-1,2-1|H 0.0080 1.0223 0.849,2-1|H 0.0058 1.002 -0.8871,2-1|H 1.2974 -1.1431 0.8953,3-1|H 1.3089 -1.1513 -0.8871,3-1|H -1.2996 -1.1513 0.8823,4-1|H -1.3108 -1.1393 -0.8917,4-1|H 3.1837 -0.2299 0.0129,0-1|H -2.3609 0.8827 0.8096,1-1',
  'propane-2,2-diol|C3H8O2|92286|3d|13|12|O -0.1645 -0.8311 1.1607|O 0.1649 -0.8365 -1.1568|C 0 -0.0213 0,0-1,1-1|C 1.2462 0.845 0.1512,2-1|C -1.2466 0.8438 -0.1551,2-1|H 1.1923 1.4676 1.0505,3-1|H 2.1413 0.2188 0.2424,3-1|H 1.3925 1.4876 -0.7235,3-1|H -1.1932 1.4623 -1.0572,4-1|H -1.3932 1.4903 0.7168,4-1|H -2.1414 0.2167 -0.2434,4-1|H 0.7166 -1.0809 1.4859,0-1|H -0.7161 -1.0881 -1.4808,1-1',
  'propanedihydroxamic acid|C3H6N2O4|303188|3d|15|14|O 1.4112 1.544 0.079|O -1.4109 -1.5441 0.0791|O 3.1524 -0.4029 0.7695|O -3.1524 0.4031 0.7695|N 2.018 -0.6833 -0.0043,2-1|N -2.0183 0.6832 -0.0044,3-1|C 1.0E-4 0 -1.1101|C 1.2105 0.3887 -0.2891,0-2,4-1,6-1|C -1.2105 -0.3887 -0.2893,1-2,5-1,6-1|H 0.2478 -0.8406 -1.7696,6-1|H -0.2477 0.8407 -1.7694,6-1|H 1.8273 -1.6561 -0.2171,4-1|H -1.8276 1.6559 -0.2174,5-1|H 3.1929 -1.2053 1.3167,2-1|H -3.1928 1.2055 1.3167,3-1',
  'propanedinitrile oxide|C3H2N2O2|21445656|3d|9|8|O 3.3359 -0.9342 -1.0E-4|O -3.3357 -0.9342 -1.0E-4|N 2.1534 -0.1556 1.0E-4,0-1|N -2.1534 -0.1556 0,1-1|C -1.0E-4 1.2663 -1.0E-4|C 1.2233 0.4567 1.0E-4,2-3,4-1|C -1.2234 0.4566 1.0E-4,3-3,4-1|H -1.0E-4 1.9217 0.8781,4-1|H -2.0E-4 1.9212 -0.8786,4-1',
  'propanehydroxamic acid|C3H7NO2|75743|3d|13|12|O 0.3627 1.4693 -0.1807|O 2.2296 -0.4845 -0.2204|N 0.9118 -0.746 0.1777,1-1|C -1.3387 -0.0579 0.6086|C -2.2215 -0.5094 -0.5406,3-1|C 0.0561 0.3285 0.1555,0-2,2-1,3-1|H -1.784 0.8149 1.0999,3-1|H -1.2775 -0.8492 1.3647,3-1|H -2.3064 0.276 -1.2988,4-1|H -1.806 -1.3974 -1.028,4-1|H -3.2259 -0.7519 -0.1806,4-1|H 0.665 -1.711 0.3669,2-1|H 2.434 -1.3064 -0.6974,1-1',
  'propargylamine|C3H5N|239041|3d|9|8|N 1.6816 0.494 0|C 0.7402 -0.6184 -1.0E-4,0-1|C -0.6434 -0.1336 1.0E-4,1-1|C -1.7784 0.258 -1.0E-4,2-3|H 0.9206 -1.2489 -0.8771,1-1|H 0.9164 -1.2342 0.888,1-1|H 1.5926 1.0194 -0.8694,0-1|H 2.6335 0.1294 0.0106,0-1|H -2.7851 0.6054 -3.0E-4,3-1',
  'propargylcarbamic acid|C4H5NO2|21898095|3d|12|11|O 2.3845 0.3341 0.7818|O 1.3856 -1.2168 -0.5343|N 0.3637 0.8246 -0.0744|C -0.8528 0.6366 -0.8304,2-1|C 1.3654 -0.1161 0.0027,0-1,1-2,2-1|C -1.8944 0.0214 -0.0084,3-1|C -2.752 -0.4838 0.663,5-3|H -1.1712 1.6224 -1.1832,3-1|H -0.6376 0.014 -1.7051,3-1|H 0.4819 1.6928 0.4389,2-1|H 3.1098 -0.323 0.8498,0-1|H -3.5125 -0.932 1.2587,6-1',
  'propargylcyanamide|C4H4N2|20434652|3d|10|9|N 0.5905 -0.7117 0.4649|N 2.5202 0.7402 -0.2054|C -0.5904 -0.9505 -0.3905,0-1|C -1.6413 0.027 -0.1029,2-1|C 1.6267 0.0679 0.104,0-1,1-3|C -2.5057 0.8271 0.1299,3-3|H -0.3022 -0.9071 -1.4466,2-1|H -0.9553 -1.964 -0.1916,2-1|H 0.4451 -0.9803 1.4475,0-1|H -3.2722 1.537 0.3365,5-1',
  'propargylhydrazine|C3H6N2|15567523|3d|11|10|N -1.0769 0.5096 -0.0092|N -2.4045 -0.0148 0.0097,0-1|C -0.1435 -0.6094 -0.0058,0-1|C 1.2436 -0.1344 1.0E-4,2-1|C 2.3813 0.249 0.0052,3-3|H -0.304 -1.245 0.8746,2-1|H -0.2989 -1.2337 -0.8947,2-1|H -0.9374 1.0801 0.8247,0-1|H -2.5842 -0.4536 0.9124,1-1|H -3.064 0.7592 -0.0598,1-1|H 3.3904 0.5894 0.0097,4-1',
  'propargyloxycarbamic acid|C4H5NO3|18516668|3d|13|12|O -0.3207 0.1265 -2.0E-4|O 3.1233 -0.6591 0.0014|O 2.1048 1.366 -1.0E-4|N 0.8822 -0.602 -8.0E-4,0-1|C -1.4033 -0.7939 -5.0E-4,0-1|C 2.0264 0.1434 -7.0E-4,1-1,2-2,3-1|C -2.6815 -0.0817 2.0E-4,4-1|C -3.7312 0.5008 6.0E-4,6-3|H -1.34 -1.4314 -0.8907,4-1|H -1.3396 -1.4324 0.8889,4-1|H 0.8431 -1.615 -1.0E-4,3-1|H 3.9557 -0.1399 0.0024,1-1|H -4.6623 1.0176 9.0E-4,7-1',
  'propargyloxymethanol|C4H6O2|22964108|3d|12|11|O -0.5137 -0.5975 0.2315|O -2.5143 0.6762 0.2746|C 0.3295 0.2557 -0.5306,0-1|C -1.8764 -0.5113 -0.1729,0-1,1-1|C 1.7177 0.1366 -0.0838,2-1|C 2.8573 0.0403 0.2812,4-3|H 0.262 -0.0173 -1.5901,2-1|H -0.0044 1.2937 -0.4208,2-1|H -2.4108 -1.3691 0.2479,3-1|H -1.9607 -0.5726 -1.2634,3-1|H -2.8282 0.5098 1.1796,1-1|H 3.8681 -0.0452 0.6051,5-1',
  'propargyloxyphosphine|C3H5OP|20709656|3d|10|9|P -2.5856 -0.0404 -1.0E-4|O -1.0163 -0.447 1.0E-4,0-1|C -0.0919 0.6333 0,1-1|C 1.2827 0.1318 1.0E-4,2-1|C 2.4111 -0.2777 -1.0E-4,3-3|H -0.2442 1.2577 -0.8902,2-1|H -0.2446 1.2577 0.8901,2-1|H -2.6917 0.3542 -1.355,0-1|H -3.125 -1.3309 -0.2135,0-1|H 3.4121 -0.6411 -3.0E-4,4-1',
  'propargylurea|C4H6N2O|2777182|3d|13|12|O 1.3547 1.2143 -0.5498|N 0.3585 -0.8333 -0.0756|N 2.4251 -0.317 0.7842|C -0.8587 -0.6381 -0.8292,1-1|C 1.3694 0.115 0.0014,0-2,1-1,2-1|C -1.897 -0.0228 -0.0030,3-1|C -2.752 0.4819 0.672,5-3|H -0.6436 -0.014 -1.7028,3-1|H -1.1811 -1.6217 -1.1844,3-1|H 0.4699 -1.7009 0.4402,1-1|H 2.4196 -1.2278 1.2308,2-1|H 3.2403 0.2674 0.9353,2-1|H -3.5103 0.9296 1.2709,6-1',
  'propiolaldehyde|C3H2O|12222|3d|6|5|O -1.6403 0.3873 0|C -0.7691 -0.47 0,0-2|C 0.6236 -0.1085 1.0E-4,1-1|C 1.7859 0.1912 0,2-3|H -0.9836 -1.5502 6.0E-4,1-1|H 2.8171 0.4572 -2.0E-4,3-1',
  'propiolamide|C3H3NO|101445|3d|8|7|O 1.1412 -1.1426 1.0E-4|N 1.2105 1.1639 1.0E-4|C 0.5776 -0.0552 -1.0E-4,0-2,1-1|C -0.8647 -0.0028 -3.0E-4,2-1|C -2.0647 0.0366 2.0E-4,3-3|H 0.7006 2.0419 0,1-1|H 2.2233 1.2262 5.0E-4,1-1|H -3.129 0.0716 6.0E-4,4-1',
  'propiolamidine|C3H4N2|18335169|3d|9|8|N -1.2528 -1.1643 -1.0E-4|N -1.0673 1.2208 -1.0E-4|C -0.5871 0.024 3.0E-4,0-1,1-2|C 0.8536 -0.0198 2.0E-4,2-1|C 2.0536 -0.0607 -2.0E-4,3-3|H -0.7674 -2.0556 -3.0E-4,0-1|H -2.2668 -1.1948 -4.0E-4,0-1|H -0.3328 1.9365 -1.0E-4,1-1|H 3.118 -0.0969 -5.0E-4,4-1',
  'propiolic acid amino ester|C3H3NO2|20431554|3d|9|8|O -0.9013 0.8318 1.0E-4|O -0.4448 -1.4456 1.0E-4|N -2.2964 0.4201 0,0-1|C -0.1042 -0.2715 -3.0E-4,0-1,1-2|C 1.2916 0.085 -2.0E-4,3-1|C 2.4551 0.3802 2.0E-4,4-3|H -2.3481 -0.1757 0.8251,2-1|H -2.3483 -0.1753 -0.8253,2-1|H 3.4873 0.6422 5.0E-4,5-1',
  'propiolic acid methyl ester|C4H4O2|13536|3d|10|9|O -0.9244 -0.7769 3.0E-4|O -0.4041 1.478 0|C -2.3221 -0.4682 -3.0E-4,0-1|C -0.0904 0.297 3.0E-4,0-1,1-2|C 1.2934 -0.1001 -2.0E-4,3-1|C 2.4476 -0.4297 0,4-3|H -2.5858 0.0957 0.8997,2-1|H -2.8783 -1.4093 -3.0E-4,2-1|H -2.585 0.0954 -0.9006,2-1|H 3.4717 -0.7221 2.0E-4,5-1',
  'propiolic acid nitro ester|C3HNO4|20431553|3d|9|8|O -0.2897 0.607 -4.0E-4|O 0.5409 -1.5775 0|O -1.9174 -0.9863 1.0E-4|O -2.4209 1.182 4.0E-4|N -1.6546 0.2172 -3.0E-4,0-1,2-1,3-2|C 0.6681 -0.3632 1.0E-4,0-1,1-2|C 1.9873 0.2189 0,5-1|C 3.0863 0.7019 1.0E-4,6-3|H 4.0613 1.1305 0,7-1',
  'propiolic acid|C3H2O2|10110|3d|7|6|O -1.1599 -1.1719 0|O -1.1859 1.113 0|C -0.5778 0.0533 -1.0E-4,0-1,1-2|C 0.8618 0.017 0,2-1|C 2.0618 -0.0113 0,3-3|H -2.1391 -1.1124 1.0E-4,0-1|H 3.1265 -0.0364 -1.0E-4,4-1',
  'propiolonitrile|C3HN|14055|3d|5|4|N -1.8561 0 0|C 0.6761 -3.0E-4 -1.0E-4|C -0.6961 1.0E-4 0,0-3,1-1|C 1.8761 2.0E-4 0,1-3|H 2.9411 6.0E-4 2.0E-4,3-1',
  'propioloyl chloride|C3HClO|12260668|3d|6|5|Cl -1.4639 -1.2731 1.0E-4|O -0.9604 1.3365 2.0E-4|C -0.5386 0.1875 -3.0E-4,0-1,1-2|C 0.888 -0.0348 -1.0E-4,2-1|C 2.0748 -0.2161 1.0E-4,3-3|H 3.1275 -0.377 4.0E-4,4-1',
  'propionaldehyde|C3H6O|527|3d|10|9|O -1.3587 -0.591 0.0044|C 0.6962 0.6998 0.0064|C 1.462 -0.609 -0.0032,1-1|C -0.7995 0.5002 -0.0076,0-2,1-1|H 0.9484 1.2779 0.9011,1-1|H 0.9614 1.2953 -0.8731,1-1|H 1.2228 -1.1981 -0.8947,2-1|H 1.2151 -1.2155 0.8745,2-1|H 2.5399 -0.4205 0.0036,2-1|H -1.3924 1.431 -0.024,3-1',
  'propionamide|C3H7NO|6578|3d|12|11|O 0.5255 1.3061 -0.0035|N 1.6731 -0.6866 0.0086|C -0.73 -0.7681 -0.013|C -1.9952 0.0701 0.0104,2-1|C 0.5266 0.0785 -0.0026,0-2,1-1,2-1|H -0.719 -1.3939 -0.9125,2-1|H -0.7115 -1.4298 0.8604,2-1|H -2.8796 -0.5743 0.0043,3-1|H -2.0347 0.6973 0.9071,3-1|H -2.0463 0.7294 -0.8624,3-1|H 1.6484 -1.7013 0.0087,1-1|H 2.5901 -0.2524 0.0166,1-1',
  'propionamidine|C3H8N2|415117|3d|13|12|N -1.1611 1.1677 -0.1486|N -1.0586 -1.1906 -0.153|C 0.8649 0.0152 0.6635|C 1.892 0.0356 -0.454,2-1|C -0.5372 -0.0279 0.092,0-1,1-2,2-1|H 0.9735 0.9109 1.2852,2-1|H 1.0279 -0.8541 1.3099,2-1|H 2.9046 0.0734 -0.041,3-1|H 1.8101 -0.8591 -1.08,3-1|H 1.7528 0.9079 -1.1011,3-1|H -2.0973 1.1991 -0.5377,0-1|H -0.7116 2.0561 0.0462,0-1|H -0.4083 -1.9434 0.0946,1-1',
  'propionamidourea|C4H9N3O2|20539833|3d|18|17|O 1.0558 -0.9781 0.8815|O -1.8432 1.2633 0.6398|N 0.0947 0.0802 -0.9468|N -1.1387 -0.4773 -0.7268,2-1|N -3.2378 -0.5065 0.199|C 2.415 0.4772 -0.4926|C 1.1347 -0.2289 -0.0886,0-2,2-1,5-1|C 3.5659 0.1844 0.4524,5-1|C -2.0464 0.1857 0.082,1-2,3-1,4-1|H 2.6813 0.1585 -1.5068,5-1|H 2.2249 1.5563 -0.5156,5-1|H 3.3283 0.5045 1.4722,7-1|H 4.4683 0.7125 0.1294,7-1|H 3.7885 -0.8874 0.4807,7-1|H 0.1835 0.698 -1.7466,2-1|H -1.3361 -1.3628 -1.1796,3-1|H -3.3843 -1.3941 -0.2695,4-1|H -4.0027 -0.1464 0.7598,4-1',
  'propionic acid (N\',N\'-dihydroxyhydrazino) ester|C3H8N2O4|3561111|3d|17|16|O 0.1204 -0.4616 0.2293|O 1.4397 1.3254 -0.4331|O -3.2972 0.8226 0.2784|O -2.5812 -1.2231 -0.5975|N -0.9907 0.439 -0.0436,0-1|N -2.2295 -0.1576 0.3229,2-1,3-1,4-1|C 2.4385 -0.7776 0.2602|C 3.7968 -0.1447 0.0142,6-1|C 1.3032 0.1776 -0.0307,0-1,1-2,6-1|H 2.3258 -1.656 -0.3839,6-1|H 2.3694 -1.0893 1.3078,6-1|H 3.9407 0.7365 0.6482,7-1|H 4.5959 -0.8591 0.2345,7-1|H 3.8996 0.173 -1.0287,7-1|H -0.8048 1.1848 0.6277,4-1|H -3.7755 0.5051 -0.506,2-1|H -2.61 -1.9679 0.0264,3-1',
  'propionic acid (hydroxyamino) ester|C3H7NO3|315486|3d|14|13|O 0.7167 -0.5471 0.1034|O -0.5778 1.3708 -0.0292|O 3.0372 -0.3888 -0.1546|N 1.8365 0.3791 0.1081,0-1,2-1|C -1.6041 -0.8302 0.0234|C -2.9521 -0.1379 -0.0778,4-1|C -0.4563 0.1541 0.0267,0-1,1-2,4-1|H -1.5642 -1.4122 0.9502,4-1|H -1.4796 -1.5051 -0.83,4-1|H -3.0238 0.4506 -0.9985,5-1|H -3.1099 0.5411 0.7667,5-1|H -3.7605 -0.8756 -0.0794,5-1|H 1.7313 0.8366 -0.7976,3-1|H 3.6005 -0.0539 0.5632,2-1',
  'propionic acid amino ester|C3H7NO2|12434488|3d|13|12|O -1.1422 -0.7559 0.0010|O -0.0842 1.306 -0.0038|N -2.3652 0.0309 0.0046,0-1|C 1.1973 -0.7574 -0.0068|C 2.4547 0.0942 0.0080,3-1|C -0.0603 0.0823 -0.0031,0-1,1-2,3-1|H 1.1936 -1.3829 -0.9057,3-1|H 1.1868 -1.4015 0.8789,3-1|H 2.4981 0.7468 -0.8703,4-1|H 2.4888 0.7297 0.8992,4-1|H 3.3456 -0.5413 0.0066,4-1|H -2.8387 -0.3563 -0.8103,2-1|H -2.8332 -0.3553 0.8232,2-1',
  'propionic acid aminomethyl ester|C4H9NO2|12591690|3d|16|15|O -0.7155 0.4705 -0.0039|O 0.6461 -1.392 0.0043|N -3.1022 0.424 0.0040|C 1.596 0.8457 0.0059|C 2.9704 0.2002 -0.0053,3-1|C 0.4862 -0.1793 0.0015,0-1,1-2,3-1|C -1.8811 -0.3691 -0.0065,0-1,2-1|H 1.4929 1.4642 0.9038,3-1|H 1.4866 1.479 -0.8809,3-1|H 3.1046 -0.4235 -0.8953,4-1|H 3.7516 0.9665 -0.0033,4-1|H 3.1131 -0.4365 0.8742,4-1|H -1.8661 -1.0003 -0.9019,6-1|H -1.8634 -1.0059 0.8845,6-1|H -3.1337 1.0016 -0.8349,2-1|H -3.9092 -0.1964 -0.0463,2-1',
  'propionic acid carbamoyl ester|C4H7NO3|20371428|3d|15|14|O 0.4363 -0.6765 0.0027|O -0.7644 1.3117 0.0042|O 1.825 1.177 -0.0025|N 2.6619 -0.9575 -0.0041|C -1.8946 -0.8354 0.0072|C -3.2087 -0.0739 -0.0113,4-1|C -0.6982 0.0903 0.0049,0-1,1-2,4-1|C 1.6427 -0.0356 -0.0011,0-1,2-2,3-1|H -1.8492 -1.4581 0.9069,4-1|H -1.8373 -1.4782 -0.8777,4-1|H -3.2853 0.5566 -0.9034,5-1|H -3.2996 0.5749 0.8661,5-1|H -4.0529 -0.7704 -0.0109,5-1|H 3.6346 -0.6696 -0.0072,3-1|H 2.4727 -1.9542 -0.0030,3-1',
  'propionic acid carbazoyl ester|C4H8N2O3|19085937|3d|17|16|O -0.0303 -0.6089 -0.0019|O 1.2818 1.3079 -0.0032|O -1.3022 1.3207 9.0E-4|N -2.2635 -0.7849 0.0010|N -3.5596 -0.3097 0.0028,3-1|C 2.2875 -0.9001 -0.0066|C 3.6429 -0.2151 0.0102,5-1|C 1.1458 0.0924 -0.0035,0-1,1-2,5-1|C -1.2023 0.0977 2.0E-4,0-1,2-2,3-1|H 2.2057 -1.5194 -0.906,5-1|H 2.1945 -1.5382 0.8786,5-1|H 3.7564 0.4103 0.9019,6-1|H 3.7698 0.4272 -0.8676,6-1|H 4.4458 -0.9587 0.0090,6-1|H -2.1176 -1.789 2.0E-4,3-1|H -4.023 -0.7121 -0.8108,4-1|H -4.0211 -0.7129 0.8171,4-1',
  'propionic acid carboxy ester|C4H6O4|21548132|3d|14|13|O -0.4383 -0.6771 0.0016|O 0.7569 1.3132 0.0045|O -2.6238 -0.967 -0.0027|O -1.8502 1.1695 -0.0025|C 1.8934 -0.8308 0.0067|C 3.2053 -0.0655 -0.0103,4-1|C 0.6946 0.0915 0.0045,0-1,1-2,4-1|C -1.638 -0.0339 -0.0017,0-1,2-1,3-2|H 1.8493 -1.4544 0.9059,4-1|H 1.8385 -1.4729 -0.8788,4-1|H 3.2808 0.5658 -0.9019,5-1|H 3.2938 0.5829 0.8677,5-1|H 4.0515 -0.7595 -0.0098,5-1|H -3.5152 -0.5574 -0.0045,2-1',
  'propionic acid chloro ester|C3H5ClO2|13048198|3d|11|10|Cl 2.5786 0.0286 0.0050|O 1.0979 -0.7552 9.0E-4,0-1|O 0.0434 1.3049 -0.0041|C -1.2406 -0.7566 -0.0070|C -2.497 0.0966 0.0089,3-1|C 0.0176 0.0817 -0.0037,1-1,2-2,3-1|H -1.2381 -1.3818 -0.9061,3-1|H -1.2304 -1.4009 0.8786,3-1|H -2.54 0.7496 -0.8692,4-1|H -3.3886 -0.5377 0.0076,4-1|H -2.5298 0.7318 0.9003,4-1',
  'propionic acid cyano ester|C4H5NO2|19742580|3d|12|11|O 0.6398 0.7964 -4.0E-4|O -0.3501 -1.2932 0.0043|N 2.9084 -0.2354 -0.0028|C -1.7012 0.7274 0.0060|C -2.9297 -0.1652 -0.0082,3-1|C -0.4175 -0.071 0.0026,0-1,1-2,3-1|C 1.8503 0.241 -0.0016,0-1,2-3|H -1.7178 1.3531 0.9046,3-1|H -1.7117 1.371 -0.88,3-1|H -2.9428 -0.802 -0.899,4-1|H -3.8411 0.4405 -0.0069,4-1|H -2.9514 -0.8183 0.8706,4-1',
  'propionic acid diphosphanyl ester|C3H8O2P2|22960341|3d|15|14|P 1.9286 -0.7813 -0.0051|P 3.5833 0.7835 2.0E-4,0-1|O 0.6626 0.2276 -6.0E-4,0-1|O -0.9664 -1.4191 0.0038|C -1.5667 0.9342 0.0070|C -3.0219 0.5001 -0.0087,4-1|C -0.6195 -0.245 0.0034,2-1,3-2,4-1|H -1.3755 1.5294 0.9061,4-1|H -1.3626 1.5455 -0.8785,4-1|H -3.2449 -0.0956 -0.9,5-1|H -3.2598 -0.1095 0.8695,5-1|H -3.6805 1.374 -0.0073,5-1|H 1.9431 -1.1053 1.3723,0-1|H 4.6228 -0.0231 0.5208,1-1|H 3.2705 1.4032 1.2332,1-1',
  'propionic acid formyl ester|C4H6O3|11513736|3d|13|12|O 0.6752 0.9496 -6.0E-4|O -0.1554 -1.2177 0.0048|O 2.284 -0.6594 -0.0021|C -1.6486 0.6961 0.0062|C -2.8074 -0.2856 -0.0083,3-1|C -0.3076 -0.0037 0.0032,0-1,1-2,3-1|C 1.9598 0.5206 -0.0032,0-1,2-2|H -1.7125 1.3189 0.9047,3-1|H -1.7073 1.337 -0.88,3-1|H -2.7808 -0.9384 0.8705,4-1|H -2.7728 -0.9216 -0.899,4-1|H -3.7614 0.2507 -0.0074,4-1|H 2.6492 1.3771 -0.0058,6-1',
  'propionic acid methyl ester|C4H8O2|11124|3d|14|13|O 1.1519 -0.6999 0.0010|O 0.0477 1.3261 -0.0035|C -1.189 -0.7669 -0.0068|C -2.4664 0.0544 0.0079,2-1|C 0.0463 0.1028 -0.0028,0-1,1-2,2-1|C 2.4094 -0.0164 0.0043,0-1|H -1.1699 -1.392 -0.9058,2-1|H -1.1628 -1.4107 0.8787,2-1|H -2.525 0.7059 -0.8704,3-1|H -3.3419 -0.6021 0.0059,3-1|H -2.5158 0.6887 0.8992,3-1|H 3.2043 -0.767 0.0071,5-1|H 2.5038 0.5984 0.9045,5-1|H 2.5092 0.5974 -0.8959,5-1',
  'propionic acid methylol ester|C4H8O3|19853849|3d|15|14|O 0.6722 -0.8234 -0.1805|O -0.3145 1.2586 -0.3096|O 2.565 0.3091 0.6945|C -1.6408 -0.7214 0.1696|C -2.8622 0.1798 0.2204,3-1|C -0.3778 0.0494 -0.1352,0-1,1-2,3-1|C 1.9581 -0.2521 -0.4593,0-1,2-1|H -1.5176 -1.2202 1.1367,3-1|H -1.7818 -1.4781 -0.6093,3-1|H -3.0136 0.6911 -0.7361,4-1|H -2.7539 0.9456 0.9957,4-1|H -3.7596 -0.4063 0.4412,4-1|H 2.6005 -1.0648 -0.8105,6-1|H 1.9034 0.4936 -1.261,6-1|H 2.2408 1.2224 0.7719,2-1',
  'propionic acid methylphosphino ester|C4H9O2P|22986324|3d|16|15|P 2.0102 -0.6289 -0.0105|O 0.6915 0.3105 -0.0063,0-1|O -0.8461 -1.4219 0.0077|C -1.573 0.8953 0.0047|C -3.0025 0.3829 -0.0058,3-1|C -0.5632 -0.2307 0.0030,1-1,2-2,3-1|C 3.283 0.6929 0.0072,0-1|H -1.4123 1.5033 0.9013,3-1|H -1.4043 1.5136 -0.8833,3-1|H -3.1951 -0.2271 -0.8947,4-1|H -3.2051 -0.2355 0.8749,4-1|H -3.7075 1.2199 -0.0058,4-1|H 2.0501 -0.9481 1.3676,0-1|H 3.2966 1.2272 -0.9471,6-1|H 4.2743 0.2615 0.1724,6-1|H 3.0875 1.415 0.8053,6-1',
  'propionic acid nitramido ester|C3H6N2O4|426420|3d|15|14|O 0.0545 -0.2227 -0.7766|O 1.1778 1.1586 0.7078|O -3.2757 0.249 -0.1875|O -1.7999 -1.0355 0.8515|N -1.1019 0.593 -0.4455,0-1|N -2.1315 -0.1141 0.1014,2-1,3-2,4-1|C 2.3316 -0.6432 -0.443|C 3.599 -0.207 0.2713,6-1|C 1.1462 0.2219 -0.0795,0-1,1-2,6-1|H 2.1005 -1.6788 -0.172,6-1|H 2.4873 -0.5813 -1.5253,6-1|H 3.8581 0.826 0.0168,7-1|H 4.4374 -0.8502 -0.013,7-1|H 3.4771 -0.2636 1.3581,7-1|H -1.4025 0.9762 -1.3398,4-1',
  'propionic acid nitro ester|C3H5NO4|20258115|3d|13|12|O 0.441 0.7122 0.0011|O -0.7467 -1.2973 0.0045|O 1.6387 -1.1413 -0.0022|O 2.7169 0.8056 -0.0020|N 1.7157 0.0883 -0.0019,0-1,2-1,3-2|C -1.8877 0.8401 0.0062|C -3.1959 0.0685 -0.0090,5-1|C -0.682 -0.0761 0.0032,0-1,1-2,5-1|H -1.8462 1.4644 0.9051,5-1|H -1.8374 1.4822 -0.8797,5-1|H -3.2691 -0.5638 -0.9001,6-1|H -3.2804 -0.5798 0.8695,6-1|H -4.0454 0.7584 -0.0081,6-1',
  'propionic acid nitroso ester|C3H5NO3|19002441|3d|12|11|O 0.7252 -0.5652 0.0014|O -0.5597 1.3705 0.0030|O 2.9874 -0.3426 -0.0038|N 1.8316 0.3282 -0.0017,0-1,2-2|C -1.5987 -0.8239 0.0070|C -2.9436 -0.1186 -0.0095,4-1|C -0.4422 0.1517 0.0037,0-1,1-2,4-1|H -1.5259 -1.4444 0.9064,4-1|H -1.5155 -1.4634 -0.8783,4-1|H -3.0479 0.5083 -0.9012,5-1|H -3.0607 0.5255 0.8683,5-1|H -3.7577 -0.85 -0.0082,5-1',
  'propionic acid phosphino ester|C3H7O2P|22092987|3d|13|12|P 2.6083 0.0336 -0.0046|O 1.1221 0.6763 -1.0E-4,0-1|O -0.0185 -1.3398 0.0035|C -1.2151 0.7735 0.0065|C -2.5052 -0.0278 -0.0080,3-1|C 0.0085 -0.1158 0.0026,1-1,2-2,3-1|H -1.1865 1.3983 0.9055,3-1|H -1.1792 1.4166 -0.8793,3-1|H -2.5645 -0.6615 -0.8991,4-1|H -2.5742 -0.678 0.8704,4-1|H -3.3703 0.6425 -0.0064,4-1|H 2.6442 -0.4008 1.3418,0-1|H 3.3392 1.2207 0.2372,0-1',
  'propionic acid|C3H6O2|1032|3d|11|10|O -1.6213 -0.7156 0.0046|O -0.57 1.3033 -0.0019|C 0.7276 -0.7599 -0.0070|C 1.9862 0.0899 0.0054,2-1|C -0.5226 0.0823 -0.0012,0-1,1-2,2-1|H 0.7203 -1.3855 -0.9056,2-1|H 0.7165 -1.4038 0.8788,2-1|H 2.8762 -0.5468 0.0023,3-1|H 2.0288 0.7425 -0.873,3-1|H 2.0227 0.7256 0.8964,3-1|H -2.452 -0.1939 0.0083,0-1',
  'propionimidic acid methyl ester|C4H9NO|10855375|3d|15|14|O 0.8947 0.7435 -0.1761|N 0.3521 -1.5083 0.1769|C -1.344 0.0885 -0.622|C -2.1838 0.5001 0.5721,2-1|C 0.0356 -0.3084 -0.1803,0-1,1-2,2-1|C 2.2454 0.4846 0.2294,0-1|H -1.2725 0.9124 -1.3403,2-1|H -1.8103 -0.7557 -1.1411,2-1|H -1.7334 1.3503 1.0953,3-1|H -2.2754 -0.3212 1.2906,3-1|H -3.1893 0.7885 0.2509,3-1|H 2.8037 1.4222 0.1622,5-1|H 2.709 -0.2473 -0.4389,5-1|H 2.2691 0.1367 1.2664,5-1|H -0.4624 -2.1269 0.1029,1-1',
  'propionimidoyl bromide|C3H6BrN|18915369|3d|11|10|Br 1.6778 -1.179 -0.1092|N 0.7711 1.4153 -0.2014|C -0.9544 -0.0791 0.6604|C -1.9117 -0.3765 -0.4787,2-1|C 0.4173 0.2192 0.1289,0-1,1-2,2-1|H -0.9047 -0.9325 1.3442,2-1|H -1.3101 0.7864 1.23,2-1|H -1.9773 0.4706 -1.1696,3-1|H -1.5834 -1.2489 -1.0534,3-1|H -2.9143 -0.5804 -0.0907,3-1|H 1.7369 1.3913 -0.5466,1-1',
  'propionimidoyl chloride|C3H6ClN|12823440|3d|11|10|Cl 1.4375 -1.224 -0.1231|N 0.9282 1.3238 -0.1865|C -0.9186 -0.0401 0.6616|C -1.9122 -0.2195 -0.4718,2-1|C 0.4652 0.1599 0.1198,0-1,1-2,2-1|H -0.9366 -0.9139 1.3212,2-1|H -1.1927 0.8354 1.2603,2-1|H -2.9239 -0.3485 -0.075,3-1|H -1.913 0.651 -1.1365,3-1|H -1.6669 -1.0988 -1.0765,3-1|H 1.8836 1.2164 -0.5445,1-1',
  'propionitrile oxide|C3H5NO|12529600|3d|10|9|O 2.4987 -0.2715 0|N 1.1176 0.039 0,0-1|C -1.4002 0.6052 0|C -2.2473 -0.6556 0,2-1|C 0.0312 0.2829 0,1-3,2-1|H -1.6437 1.2079 0.8817,2-1|H -1.6438 1.208 -0.8815,2-1|H -2.0447 -1.2683 -0.8852,3-1|H -2.0446 -1.2684 0.8852,3-1|H -3.3114 -0.3991 1.0E-4,3-1',
  'propionitrile|C3H5N|7854|3d|9|8|N 1.7563 0.2743 1.0E-4|C -0.7072 -0.6404 1.0E-4|C -1.7172 0.4944 0,1-1|C 0.6681 -0.1283 -3.0E-4,0-3,1-1|H -0.868 -1.2709 -0.8812,1-1|H -0.8676 -1.2704 0.8818,1-1|H -1.5995 1.1287 -0.8854,2-1|H -2.7368 0.0962 2.0E-4,2-1|H -1.5993 1.1292 0.8851,2-1',
  'propionohydrazide|C3H8N2O|79890|3d|14|13|O -2.0E-4 -1.3281 -0.0065|N 1.202 0.6614 0.0016|N 2.4253 0.0233 0.0081,1-1|C -1.1937 0.7754 -0.0128|C 0.0457 -0.1005 -0.0054,0-2,1-1,3-1|C -2.4791 -0.0316 0.0148,3-1|H -1.1711 1.4003 -0.9129,3-1|H -1.1576 1.4372 0.8601,3-1|H -2.5313 -0.6571 0.9121,5-1|H -2.5489 -0.69 -0.8574,5-1|H -3.3475 0.6342 0.011,5-1|H 1.1893 1.6765 0.0013,1-1|H 2.9405 0.3635 -0.8027,2-1|H 2.9313 0.3624 0.8252,2-1',
  'propionyl chloride|C3H5ClO|62324|3d|10|9|Cl 1.9924 -0.6483 0.0063|O 0.3014 1.3914 -0.0020|C -0.7005 -0.8067 -0.0103|C -2.0505 -0.1109 0.0088,2-1|C 0.4572 0.1745 -0.0028,0-1,1-2,2-1|H -0.6259 -1.4268 -0.9104,2-1|H -0.6163 -1.4535 0.8698,2-1|H -2.1593 0.5116 0.9031,3-1|H -2.1723 0.5354 -0.8668,3-1|H -2.8592 -0.8482 0.0046,3-1',
  'propionylcarbamic acid|C4H7NO3|20062240|3d|15|14|O -0.8526 1.3226 0.0065|O 2.6726 -1.0009 -0.0046|O 1.9795 1.1571 -0.0031|N 0.4516 -0.6111 0.0020|C -1.9455 -0.8364 0.0127|C -0.7502 0.099 0.0061,0-2,3-1,4-1|C -3.268 -0.0921 -0.0172,4-1|C 1.7125 -0.0383 -0.0023,1-1,2-2,3-1|H -1.8938 -1.4585 0.9134,4-1|H -1.8764 -1.496 -0.8598,4-1|H -3.3489 0.5296 -0.9151,6-1|H -3.3705 0.5628 0.8544,6-1|H -4.1035 -0.7988 -0.014,6-1|H 0.4117 -1.6269 0.0029,3-1|H 3.5751 -0.6164 -0.0073,1-1',
  'propoxycarbamic acid|C4H9NO3|18516684|3d|17|16|O -0.2527 -0.3338 0.0018|O 3.0597 0.8938 -0.0023|O 2.3137 -1.2468 -0.0028|N 0.845 0.5452 0.0023,0-1|C -2.6403 -0.504 0.0043|C -1.4459 0.4377 0.0047,0-1,4-1|C -3.9562 0.2527 -0.0078,4-1|C 2.0767 -0.0449 -2.0E-4,1-1,2-2,3-1|H -2.5852 -1.1679 -0.8669,4-1|H -2.5941 -1.1572 0.8839,4-1|H -1.4721 1.076 -0.887,5-1|H -1.4708 1.0733 0.8983,5-1|H -4.0483 0.8939 0.8748,6-1|H -4.0391 0.8817 -0.8999,6-1|H -4.7969 -0.4481 -0.0073,6-1|H 0.6742 1.5446 0.0032,3-1|H 3.9526 0.4876 -0.0051,1-1',
  'propoxymethanediol|C4H10O3|20355385|3d|17|16|O 0.3123 -0.0127 0.8205|O 1.9881 -1.1739 -0.4316|O 1.9724 1.1852 -0.4145|C -2.0554 -0.0054 0.4698|C -0.6855 0.0081 -0.1908,0-1,3-1|C -3.1763 6.0E-4 -0.554,3-1|C 1.6445 -0.0020 0.3006,0-1,1-1,2-1|H -2.1449 -0.8886 1.1137,3-1|H -2.1524 0.8622 1.1335,3-1|H -0.5737 -0.8699 -0.8371,4-1|H -0.5753 0.9114 -0.8015,4-1|H -3.128 0.8949 -1.1835,5-1|H -3.1205 -0.8797 -1.2022,5-1|H -4.1488 -0.0088 -0.0519,5-1|H 2.2833 -0.0046 1.1917,6-1|H 2.6918 -1.6333 0.0571,1-1|H 2.6704 1.6463 0.0807,2-1',
  'propoxymethanol|C4H10O2|3014524|3d|16|15|O 0.6517 -0.7682 0.1554|O 2.3604 0.8753 0.2387|C -1.7069 -0.3828 0.2895|C -0.378 0.1226 -0.2508,0-1,2-1|C -2.8609 0.5149 -0.1192,2-1|C 1.9336 -0.3618 -0.3136,0-1,1-1|H -1.8854 -1.4038 -0.0688,2-1|H -1.6574 -0.4515 1.3828,2-1|H -0.4088 0.1703 -1.3457,3-1|H -0.1816 1.1268 0.1414,3-1|H -2.9518 0.5657 -1.2089,4-1|H -3.8028 0.1281 0.2823,4-1|H -2.7213 1.5315 0.262,4-1|H 1.9482 -0.3098 -1.4082,5-1|H 2.6522 -1.1264 -0.0054,5-1|H 2.0659 1.5784 -0.3646,1-1',
  'propoxymethylamine|C4H11NO|22184069|3d|17|16|O 0.6288 -0.3298 -0.0015|N 3.0085 -0.266 -0.0015|C -1.7557 -0.5383 0.0034|C -0.5766 0.4224 0.0050,0-1,2-1|C -3.0837 0.1973 -0.0049,2-1|C 1.7787 0.5142 -4.0E-4,0-1,1-1|H -1.6912 -1.1987 -0.8697,2-1|H -1.698 -1.1931 0.8811,2-1|H -0.6127 1.0636 -0.8836,3-1|H -0.6091 1.056 0.8991,3-1|H -3.1848 0.8344 0.8796,4-1|H -3.1778 0.8274 -0.8951,4-1|H -3.913 -0.5169 -0.0054,4-1|H 1.7637 1.1549 -0.8888,5-1|H 1.7642 1.1524 0.8897,5-1|H 3.0137 -0.8804 0.8116,1-1|H 3.0138 -0.8782 -0.8163,1-1',
  'propoxymethylphosphine|C4H11OP|21095724|3d|17|16|P 3.3587 -0.2897 0.0082|O 0.5636 -0.3073 -0.0104|C -1.8176 -0.5507 4.0E-4|C -0.6527 0.4271 0.0059,1-1,2-1|C -3.1562 0.1654 0.0021,2-1|C 1.7043 0.5551 -0.0062,0-1,1-1|H -1.7463 -1.2032 -0.8781,2-1|H -1.7474 -1.2114 0.8728,2-1|H -0.7011 1.0747 -0.8774,3-1|H -0.692 1.053 0.9052,3-1|H -3.2638 0.794 0.8918,4-1|H -3.2624 0.801 -0.8828,4-1|H -3.975 -0.5609 -0.0014,4-1|H 1.6679 1.1937 -0.8961,5-1|H 1.6605 1.198 0.8802,5-1|H 4.1429 0.8531 -0.2776,0-1|H 3.3233 -0.7677 -1.3231,0-1',
  'propoxyphosphine|C3H9OP|21625043|3d|14|13|P 2.5887 0.2838 -0.0014|O 1.1538 -0.4719 -0.0026,0-1|C -1.2395 -0.5049 0.0029|C 0.0069 0.3667 0.0053,1-1,2-1|C -2.51 0.3262 -0.0041,2-1|H -1.224 -1.1672 -0.8712,2-1|H -1.23 -1.1632 0.8798,2-1|H 0.0049 1.011 -0.8838,3-1|H 0.0082 1.0008 0.9017,3-1|H -2.5641 0.9679 0.8812,4-1|H -2.5581 0.9625 -0.8936,4-1|H -3.3894 -0.3254 -0.0051,4-1|H 2.604 0.6854 1.3555,0-1|H 3.4098 -0.8498 0.2047,0-1',
  'propoxyurea|C4H10N2O2|18807537|3d|18|17|O -0.256 -0.3285 0.0010|O 2.2798 -1.2583 -0.0017|N 0.8413 0.552 0.0016,0-1|N 3.1068 0.8821 -0.0011|C -2.6435 -0.5005 0.0042|C -1.4498 0.4421 0.0047,0-1,4-1|C -3.96 0.2553 -0.0070,4-1|C 2.0814 -0.0441 -0.0018,1-2,2-1,3-1|H -2.5882 -1.1639 -0.8674,4-1|H -2.5965 -1.1542 0.8834,4-1|H -1.4768 1.0809 -0.8866,5-1|H -1.4748 1.0772 0.8986,5-1|H -4.0522 0.8958 0.8759,6-1|H -4.0437 0.8847 -0.8987,6-1|H -4.8001 -0.4463 -0.0067,6-1|H 0.6695 1.5511 0.0023,2-1|H 2.9209 1.8793 -5.0E-4,3-1|H 4.0788 0.5915 -0.0019,3-1',
  'propylamine|C3H9N|7852|3d|13|12|N 1.8767 -0.1522 -0.0054|C -0.5459 -0.5165 0.0053|C 0.58 0.5145 0.0053,0-1,1-1|C -1.9108 0.1542 -0.0052,1-1|H -0.4629 -1.1669 -0.874,1-1|H -0.47 -1.1586 0.8912,1-1|H 0.5127 1.1539 0.892,2-1|H 0.5047 1.1629 -0.8741,2-1|H -2.0434 0.7874 0.8779,3-1|H -2.0351 0.7769 -0.8969,3-1|H -2.7039 -0.6001 -0.0045,3-1|H 1.9441 -0.757 -0.8233,0-1|H 1.9519 -0.7676 0.8039,0-1',
  'propylaminomethanediol|C4H11NO2|22918090|3d|18|17|O -2.6903 0.7848 -0.0091|O -1.7596 -1.335 -0.2327|N -0.3184 0.5823 -0.144|C 0.8421 -0.1938 0.2216,2-1|C 2.1185 0.4761 -0.2762,3-1|C -1.5695 -0.0332 0.3172,0-1,1-1,2-1|C 3.3773 -0.2812 0.1233,4-1|H 0.7884 -1.1998 -0.2112,3-1|H 0.8969 -0.3058 1.3115,3-1|H 2.1853 1.4958 0.1235,4-1|H 2.0904 0.5637 -1.3695,4-1|H -0.2481 1.5202 0.2497,2-1|H -1.5334 -0.1217 1.4102,5-1|H 3.3699 -1.2955 -0.2882,6-1|H 4.2661 0.2335 -0.2545,6-1|H 3.4615 -0.3523 1.2124,6-1|H -3.3648 0.6337 0.6747,0-1|H -2.2654 -1.85 0.4185,1-1',
  'propylaminomethanol|C4H11NO|14205708|3d|17|16|O 3.0231 -0.232 -0.0092|N 0.6505 -0.3697 0.0045|C -0.5897 0.397 0.0097,1-1|C -1.7932 -0.5422 0.0047,2-1|C -3.1012 0.2338 -0.0115,3-1|C 1.8104 0.513 0.0018,0-1,1-1|H -0.6341 1.0412 0.8964,2-1|H -0.6337 1.0417 -0.8765,2-1|H -1.7559 -1.1973 -0.8741,3-1|H -1.7719 -1.1878 0.8911,3-1|H 0.6876 -0.9705 0.8272,1-1|H -3.1877 0.8756 0.8711,4-1|H -3.1728 0.8641 -0.9038,4-1|H -3.9509 -0.4561 -0.0143,4-1|H 1.8069 1.1488 -0.8899,5-1|H 1.8176 1.149 0.8936,5-1|H 3.7528 0.4108 -0.0121,0-1',
  'propylboron|C3H7B|19870068|2d|11|10|C 2.866 -0.25|C 3.732 0.25,0-1|C 2.0 0.25,0-1|B 4.5981 -0.25,1-1|H 2.4675 -0.7249,0-1|H 3.2646 -0.7249,0-1|H 4.1306 0.7249,1-1|H 3.3335 0.7249,1-1|H 2.31 0.7869,2-1|H 1.4631 0.56,2-1|H 1.69 -0.2869,2-1',
  'propylcarbamic acid|C4H9NO2|14201686|3d|16|15|O -2.2074 1.0504 -0.0867|O -1.626 -1.091 -0.5474|N -0.1915 0.3255 0.6208|C 1.9201 -0.5335 -0.3054|C 0.9014 -0.5841 0.8269,2-1,3-1|C 2.5574 0.8399 -0.4626,3-1|C -1.354 -0.0072 -0.0455,0-1,1-2,2-1|H 2.7068 -1.2712 -0.1098,3-1|H 1.4425 -0.8141 -1.2517,3-1|H 0.5051 -1.6012 0.9183,4-1|H 1.3728 -0.3192 1.7792,4-1|H 3.0382 1.1578 0.468,5-1|H 3.3216 0.8119 -1.2459,5-1|H 1.818 1.5956 -0.7452,5-1|H -0.1047 1.2705 0.9825,2-1|H -3.0393 0.83 -0.5575,0-1',
  'propylcarbamoperoxoic acid|C4H9NO3|22906646|3d|17|16|O -1.8435 0.822 0.275|O -1.1103 -1.2138 -0.5071|O -3.0531 0.3853 -0.404,0-1|N 0.2674 0.1811 0.7297|C 2.3475 -0.3864 -0.456|C 1.432 -0.6603 0.7312,3-1,4-1|C 2.8763 1.0408 -0.4744,4-1|C -0.9163 -0.1687 0.1056,0-1,1-2,3-1|H 3.1954 -1.08 -0.419,4-1|H 1.8133 -0.5797 -1.3938,4-1|H 1.1171 -1.7095 0.7181,5-1|H 1.9625 -0.4813 1.6725,5-1|H 2.067 1.7671 -0.5981,6-1|H 3.4104 1.2731 0.4525,6-1|H 3.5728 1.1725 -1.3085,6-1|H 0.3137 1.0766 1.2064,3-1|H -3.5087 0.0709 0.3957,2-1',
  'propylcyanamide|C4H8N2|12556863|3d|14|13|N 0.4089 0.1971 0.5143|N 2.7357 -0.3363 -0.2466|C -2.0016 0.4291 0.0519|C -0.5961 0.8721 -0.3353,0-1,2-1|C -2.2049 -1.073 -0.0886,2-1|C 1.6579 -0.0891 0.1043,0-1,1-3|H -2.2114 0.7193 1.0884,2-1|H -2.7278 0.9514 -0.5815,2-1|H -0.407 0.6453 -1.3909,3-1|H -0.4993 1.9548 -0.1994,3-1|H -1.5679 -1.6334 0.6025,4-1|H -3.2448 -1.3328 0.1338,4-1|H -1.9844 -1.4045 -1.1084,4-1|H 0.2178 0.3196 1.5184,0-1',
  'propylhydrazine|C3H10N2|42007|3d|15|14|N 1.2387 -0.5038 -0.0093|N 2.3884 0.3418 0.0054,0-1|C -1.211 -0.5187 0.0092|C 0.0504 0.3411 -0.0013,0-1,2-1|C -2.4665 0.3396 -0.0040,2-1|H -1.2225 -1.181 -0.8651,2-1|H -1.2248 -1.1581 0.9002,2-1|H 0.0473 0.9944 0.881,3-1|H 0.0396 0.9826 -0.8918,3-1|H -2.5054 0.9917 0.8745,4-1|H -2.5038 0.9671 -0.9002,4-1|H -3.3588 -0.2942 0.0040,4-1|H 1.2478 -1.0987 0.8185,0-1|H 2.455 0.8096 0.909,1-1|H 3.2232 -0.2381 -0.0698,1-1',
  'propylideneamine|C3H7N|5289472|3d|11|10|N 1.7017 -0.1764 -0.2764|C -0.5996 0.6017 -0.1011|C -1.7455 -0.3912 -0.0698,1-1|C 0.6435 -0.0341 0.4472,0-2,1-1|H -0.8396 1.4682 0.5232,1-1|H -0.4221 0.9482 -1.1241,1-1|H -1.9402 -0.7365 0.9511,2-1|H -1.5178 -1.2716 -0.68,2-1|H -2.6602 0.0682 -0.4567,2-1|H 0.6313 -0.3745 1.4958,3-1|H 2.4364 -0.6269 0.2805,0-1',
  'propylidenecyanamide|C4H6N2|21412203|3d|12|11|N 0.5145 -0.4999 0.3606|N 2.7979 0.4039 -0.1138|C -1.8577 -0.5123 -0.1676|C -2.7468 0.6628 0.1904,2-1|C -0.4447 -0.0417 -0.3725,0-2,2-1|C 1.7368 -0.0129 0.1029,0-1,1-3|H -2.2001 -0.9673 -1.1024,2-1|H -1.8895 -1.2708 0.621,2-1|H -2.4103 1.1405 1.1167,3-1|H -3.7804 0.3319 0.3297,3-1|H -2.7331 1.4225 -0.5985,3-1|H -0.275 0.6997 -1.1757,4-1',
  'propylperoxymethylamine|C4H11NO2|23534058|3d|18|17|O 0.0281 -0.5059 -0.1596|O 1.1873 0.3769 -0.2182,0-1|N 3.5421 0.3247 0.123|C -2.3584 -0.4872 0.0242|C -1.0949 0.3568 -0.0437,0-1,3-1|C -3.6058 0.371 0.1345,3-1|C 2.3017 -0.4363 0.1398,1-1,2-1|H -2.4233 -1.1248 -0.8657,3-1|H -2.299 -1.1702 0.8801,3-1|H -1.1266 1.0232 -0.9131,4-1|H -0.9909 0.9627 0.8637,4-1|H -3.5784 0.9884 1.038,5-1|H -3.7043 1.0332 -0.7316,5-1|H -4.4981 -0.261 0.1819,5-1|H 2.3793 -1.2698 -0.5661,6-1|H 2.141 -0.8435 1.1436,6-1|H 3.6753 0.725 -0.8047,2-1|H 3.4571 1.1151 0.7606,2-1',
  'propylphosphine|C3H9P|14647240|3d|13|12|P 2.1616 -0.1671 -0.0042|C -0.6179 -0.5081 0.0051|C 0.465 0.5673 0.0043,0-1,1-1|C -2.0087 0.1079 -0.0051,1-1|H -0.5113 -1.1582 -0.8722,1-1|H -0.5186 -1.1487 0.8902,1-1|H 0.3633 1.2057 0.8887,2-1|H 0.3598 1.2077 -0.8783,2-1|H -2.771 -0.6776 -0.0037,3-1|H -2.1661 0.7356 0.8778,3-1|H -2.1581 0.7246 -0.8971,3-1|H 2.159 -0.6408 1.3292,0-1|H 2.8731 1.0235 0.2757,0-1',
  'propylphosphinous acid|C3H9OP|20529872|3d|14|13|P 1.4555 -0.6915 -0.0045|O 2.5487 0.4989 5.0E-4,0-1|C -1.3389 -0.5089 0.0055|C -0.0747 0.3461 0.0035,0-1,2-1|C -2.5906 0.3554 -0.0050,2-1|H -1.3555 -1.1673 -0.8719,2-1|H -1.3604 -1.1568 0.8906,2-1|H -0.0608 0.9806 0.8971,3-1|H -0.0636 1.0074 -0.87,3-1|H -2.6283 1.0019 0.8775,4-1|H -2.6228 0.9886 -0.8974,4-1|H -3.4859 -0.2744 -0.0032,4-1|H 1.466 -0.9954 -1.3865,0-1|H 3.4458 0.141 -0.171,1-1',
  'propylphosphonous acid|C3H9O2P|13783028|3d|15|14|P 1.2062 -0.0301 -0.5821|O 2.1806 1.0001 0.1927,0-1|O 1.4656 -1.335 0.3351,0-1|C -1.5726 -0.3011 -0.3662|C -0.3945 0.506 0.1719,0-1,3-1|C -2.8854 0.1601 0.2486,3-1|H -1.6373 -0.2025 -1.457,3-1|H -1.4363 -1.368 -0.1504,3-1|H -0.3395 0.4198 1.2632,4-1|H -0.5446 1.5664 -0.062,4-1|H -3.7176 -0.4294 -0.1486,5-1|H -2.8727 0.0396 1.3365,5-1|H -3.0765 1.2137 0.0211,5-1|H 3.1202 0.7604 0.0445,1-1|H 2.3727 -1.6798 0.1916,2-1',
  'propylsilicon|C3H7Si|10313054|2d|11|10|Si 2.0 0.25|C 3.732 0.25|C 2.866 -0.25,0-1,1-1|C 4.5981 -0.25,1-1|H 4.1306 0.7249,1-1|H 3.3335 0.7249,1-1|H 2.4675 -0.7249,2-1|H 3.2646 -0.7249,2-1|H 4.2881 -0.7869,3-1|H 5.135 -0.56,3-1|H 4.9081 0.2869,3-1',
  'propylurea|C4H10N2O|12303|3d|17|16|O 1.5953 -1.1007 -0.5495|N 0.1807 0.3182 0.6321|N 2.2358 1.0549 -0.0875|C -1.9041 -0.5165 -0.329|C -0.9102 -0.6068 0.8242,1-1,3-1|C -2.5479 0.858 -0.4473,3-1|C 1.3504 -0.0072 -0.043,0-2,1-1,2-1|H -1.392 -0.3583 1.7753,4-1|H -0.5117 -1.6243 0.8951,4-1|H -2.691 -1.2643 -0.1769,3-1|H -1.4071 -0.7602 -1.2755,3-1|H -3.0468 1.1389 0.4857,5-1|H -1.8097 1.6285 -0.6902,5-1|H -3.2986 0.8534 -1.2442,5-1|H 0.0856 1.257 1.0072,1-1|H 2.0158 1.9502 0.3358,2-1|H 3.1356 0.9696 -0.5481,2-1',
  'pyruvamide|C3H5NO2|79088|3d|11|10|O -1.2027 -1.0866 -0.5885|O 1.3838 -0.8905 0.6259|N 1.2962 1.0802 -0.6027|C -0.7243 -0.1068 -0.0357,0-2|C -1.5254 1.0129 0.5582,3-1|C 0.7724 -0.0091 0.0427,1-2,2-1,3-1|H -2.5695 0.7012 0.6513,4-1|H -1.1475 1.2496 1.5563,4-1|H -1.4716 1.8938 -0.0854,4-1|H 0.7163 1.7586 -1.0858,2-1|H 2.2977 1.2417 -0.6249,2-1',
  'pyruvic acid|C3H4O3|1060|3d|10|9|O -1.4581 -0.9961 0.0082|O 1.0591 -1.3165 -0.0143|O -1.194 1.2825 -0.018|C 0.7111 -0.1452 -1.0E-4,1-2|C 1.6443 1.0273 0.01,3-1|C -0.7624 0.148 0.0141,0-1,2-2,3-1|H 1.481 1.6386 -0.881,4-1|H 2.6775 0.6689 0.0045,4-1|H 1.4842 1.6204 0.9138,4-1|H -2.4268 -0.8423 -0.0073,0-1',
  'pyruvonitrile|C3H3NO|69430|3d|8|7|O -1.0739 -1.2044 1.0E-4|N 2.0469 0.1008 1.0E-4|C -1.3142 1.1907 1.0E-4|C -0.5489 -0.099 -2.0E-4,0-2,2-1|C 0.8901 0.012 -1.0E-4,1-3,3-1|H -1.0695 1.7691 -0.8949,2-1|H -2.3872 0.9788 -0.0013,2-1|H -1.0715 1.7674 0.8967,2-1',
  'sarcosylcarbamic acid|C4H8N2O3|17993154|3d|17|16|O 0.2533 1.4522 0.0013|O -3.0526 -1.17 9.0E-4|O -2.5501 1.0401 -7.0E-4|N 2.6861 0.2722 -0.0026|N -0.8738 -0.588 6.0E-4|C 1.5283 -0.6098 -0.0037,3-1|C 0.2631 0.224 0.0013,0-2,4-1,5-1|C 3.9257 -0.4933 0.0032,3-1|C -2.1799 -0.1274 -3.0E-4,1-1,2-2,4-1|H 1.5232 -1.2431 0.8911,5-1|H 1.5212 -1.2479 -0.8951,5-1|H 2.6651 0.8623 -0.8343,3-1|H 4.0003 -1.1192 0.8984,7-1|H 4.7779 0.1933 0.0099,7-1|H 4.0105 -1.1271 -0.8856,7-1|H -0.7462 -1.5968 6.0E-4,4-1|H -3.9852 -0.8656 8.0E-4,1-1',
  'sec-butoxyphosphine|C4H11OP|19077026|3d|17|16|P -2.1495 1.0364 0.1894|O -0.7442 0.559 -0.4598,0-1|C -0.0188 -0.4213 0.2771,1-1|C 1.4535 -0.3721 -0.1368,2-1|C -0.6235 -1.7913 8.0E-4,2-1|C 2.0825 0.9892 0.1294,3-1|H -0.0658 -0.2155 1.3566,2-1|H 2.0193 -1.1415 0.4011,3-1|H 1.5453 -0.5845 -1.2091,3-1|H -0.6637 -1.992 -1.0758,4-1|H -0.0365 -2.5826 0.4784,4-1|H -1.6489 -1.8695 0.3759,4-1|H 1.5974 1.7761 -0.4564,5-1|H 3.1423 0.9737 -0.1442,5-1|H 2.0099 1.2535 1.1892,5-1|H -1.6281 1.8643 1.2119,0-1|H -2.4238 2.1058 -0.6955,0-1',
  'sec-butylamine|C4H11N|24874|3d|16|15|N 0.6038 -1.3908 -0.1468|C 0.4801 -0.0159 0.3372,0-1|C -0.7605 0.6751 -0.2508,1-1|C 1.7465 0.7534 -0.0364,1-1|C -2.0699 -0.0217 0.0968,2-1|H 0.3951 -0.0374 1.4304,1-1|H -0.8066 1.7049 0.1251,2-1|H -0.6753 0.7435 -1.3428,2-1|H 1.6958 1.7832 0.3334,3-1|H 1.8887 0.7926 -1.1223,3-1|H 2.635 0.2879 0.4046,3-1|H -2.1429 -1.0056 -0.376,4-1|H -2.173 -0.1465 1.1794,4-1|H -2.9164 0.5761 -0.2565,4-1|H -0.1759 -1.9504 0.1951,0-1|H 1.4458 -1.8163 0.2394,0-1',
  'sec-butylhydrazine|C4H12N2|547690|3d|18|17|N -1.4288 -0.3045 -0.1925|N -2.0059 0.9032 0.1411,0-1|C -0.0659 -0.364 0.2931,0-1|C 0.7719 0.7529 -0.3407,2-1|C 0.5112 -1.7356 -0.0415,2-1|C 2.2175 0.748 0.1405,3-1|H -0.0536 -0.2544 1.3864,2-1|H 0.3585 1.7388 -0.0952,3-1|H 0.7629 0.6702 -1.4352,3-1|H -0.1336 -2.5367 0.3393,4-1|H 0.6172 -1.878 -1.123,4-1|H 1.4928 -1.8822 0.4201,4-1|H -1.9759 -1.0721 0.1953,0-1|H 2.7657 -0.1232 -0.2293,5-1|H 2.7363 1.6381 -0.2308,5-1|H 2.2708 0.7589 1.2337,5-1|H -2.931 0.9728 -0.2801,1-1|H -2.1529 0.9629 1.1482,1-1',
  'sec-butylphosphine|C4H11P|13810228|3d|16|15|P 2.0674 0.7086 -0.0491|C 0.417 -0.063 0.3591,0-1|C -0.7574 0.7259 -0.2438,1-1|C 0.3982 -1.5074 -0.1481,1-1|C -2.1252 0.1358 0.0819,2-1|H 0.3259 -0.0701 1.4517,1-1|H -0.7305 1.7561 0.1347,2-1|H -0.6551 0.7968 -1.3346,2-1|H 1.2677 -2.0688 0.2145,3-1|H 0.408 -1.5538 -1.2434,3-1|H -0.4875 -2.044 0.2063,3-1|H -2.2869 -0.8176 -0.4292,4-1|H -2.2412 -0.0184 1.1592,4-1|H -2.9138 0.8199 -0.2485,4-1|H 2.8411 -0.0331 0.875,0-1|H 1.9332 1.8517 0.7743,0-1',
  'sec-butylphosphonous acid|C4H11O2P|19090865|3d|18|17|P -1.3685 0.0702 -0.5636|O -2.2607 -0.7236 0.5214,0-1|O -1.5226 1.5585 0.0404,0-1|C 0.3054 -0.3172 0.1667,0-1|C 1.3761 0.6998 -0.2626,3-1|C 0.7215 -1.7298 -0.252,3-1|C 2.7487 0.4421 0.3497,4-1|H 0.2123 -0.2863 1.2595,3-1|H 1.4746 0.7175 -1.3557,4-1|H 1.067 1.7101 0.0339,4-1|H 0.9125 -1.7942 -1.3296,5-1|H -0.0541 -2.4658 -0.0091,5-1|H 1.6274 -2.0511 0.2716,5-1|H 2.6836 0.3508 1.4384,6-1|H 3.2073 -0.4659 -0.0522,6-1|H 3.4213 1.2752 0.12,6-1|H -3.2104 -0.504 0.4123,1-1|H -2.4358 1.8907 -0.0929,2-1',
  'silicon|Si|5461123|2d|1|0|Si 2.0 0',
  'silylenemethylenesilane|CH4Si2|139230|3d|7|6|Si 1.6543 -3.0E-4 0|Si -1.6544 -3.0E-4 0|C 1.0E-4 5.0E-4 0,0-2,1-2|H 2.1832 1.371 0.2132,0-1|H 2.1821 -0.8856 1.0691,0-1|H -2.1832 1.3711 0.2128,1-1|H -2.1821 -0.8853 1.0695,1-1',
  'silylenesilane|H4Si2|139934|3d|6|5|Si 1.0375 0 0|Si -1.0375 0 0,0-2|H 1.6101 1.2235 -0.6167,0-1|H 1.6102 -0.398 1.311,0-1|H -1.61 -1.2237 0.6165,1-1|H -1.6101 0.398 -1.311,1-1',
  'silylmethylsilane|CH8Si2|554424|3d|11|10|Si 1.5076 -0.3582 0|Si -1.5076 -0.3582 0|C 1.0E-4 0.7164 0,0-1,1-1|H 0 1.3672 0.8804,2-1|H 1.0E-4 1.3672 -0.8804,2-1|H 2.726 0.4906 -1.0E-4,0-1|H 1.5563 -1.2206 1.2098,0-1|H 1.5562 -1.2207 -1.2098,0-1|H -1.5564 -1.2205 1.2098,1-1|H -2.726 0.4908 0,1-1|H -1.5563 -1.2206 -1.2098,1-1',
  'silylphosphine|H5PSi|139791|3d|7|6|P -1.1055 0 0|Si 1.1055 0 0,0-1|H 1.5984 0.864 -1.1025,1-1|H 1.5995 -1.3864 -0.1974,1-1|H 1.5995 0.523 1.299,1-1|H -1.3076 -0.2462 -1.3787,0-1|H -1.3076 1.3975 -0.0906,0-1',
  'silylsilane|H6Si2|74123|3d|8|7|Si -1.1413 0 0|Si 1.1413 0 0,0-1|H -1.6373 -1.3993 0.0348,0-1|H -1.6373 0.7297 1.1944,0-1|H -1.6373 0.6695 -1.2292,0-1|H 1.6373 -0.7298 -1.1944,1-1|H 1.6373 -0.6695 1.2292,1-1|H 1.6373 1.3993 -0.0349,1-1',
  'succinaldehyde|C4H6O2|12524|3d|12|11|O -2.4825 -0.5087 -0.028|O 2.4824 0.5087 -0.028|C -0.3577 0.6718 -0.0010|C 0.3578 -0.6718 -0.0010,2-1|C -1.864 0.5486 0.029,0-2,2-1|C 1.864 -0.5486 0.029,1-2,3-1|H -0.0889 1.2501 -0.8918,2-1|H -0.0602 1.2582 0.8757,2-1|H 0.0888 -1.2501 -0.8918,3-1|H 0.0603 -1.2582 0.8757,3-1|H -2.4058 1.5082 0.0919,4-1|H 2.4059 -1.5082 0.0919,5-1',
  'succinaldehydic acid|C4H6O3|1112|3d|13|12|O -2.3144 -1.1245 -0.0232|O -1.9605 1.1181 0.0092|O 2.6719 -0.7789 0.0105|C -0.0541 -0.4005 0.0318|C 0.8647 0.8148 -0.0082,3-1|C -1.5193 -0.0226 0.0023,0-1,1-2,3-1|C 2.3118 0.3936 -0.0223,2-2,4-1|H 0.1275 -0.9784 0.9455,3-1|H 0.143 -1.0451 -0.833,3-1|H 0.678 1.4141 -0.9057,4-1|H 0.7038 1.4539 0.8664,4-1|H 3.0468 1.2151 -0.0617,6-1|H -3.2663 -0.8878 -0.0378,0-1',
  'succinaldoxime|C4H8N2O2|75744|3d|16|15|O 3.9164 -0.3347 0.3|O -3.9165 -0.3343 -0.2999|N 2.6751 -0.5713 -0.2954,0-1|N -2.675 -0.5717 0.2946,1-1|C 0.4959 0.4704 -0.5773|C -0.4959 0.4695 0.5776,4-1|C 1.9056 0.4361 -0.0519,2-2,4-1|C -1.9055 0.436 0.0524,3-2,5-1|H 0.3807 1.3797 -1.1777,4-1|H 0.3255 -0.389 -1.2355,4-1|H -0.3807 1.3778 1.1794,5-1|H -0.3254 -0.3908 1.2345,5-1|H 2.2422 1.3048 0.5421,6-1|H -2.2422 1.3055 -0.5404,7-1|H 4.4055 -1.1393 0.0584,0-1|H -4.4055 -1.1393 -0.0592,1-1',
  'succinamide|C4H8N2O2|8036|3d|16|15|O -2.1785 -1.276 0.0102|O 2.1785 1.276 0.0102|N -2.9293 0.8967 0.0013|N 2.9294 -0.8968 0.0013|C -0.5515 0.5267 -0.013|C 0.5516 -0.5266 -0.0131,4-1|C -1.947 -0.0706 0.0015,0-2,2-1,4-1|C 1.9469 0.0706 0.0016,1-2,3-1,5-1|H -0.4484 1.1752 0.8657,4-1|H -0.4592 1.1635 -0.9014,4-1|H 0.4484 -1.1753 0.8656,5-1|H 0.4592 -1.1634 -0.9015,5-1|H -2.7144 1.8887 -0.0067,2-1|H -3.9116 0.6427 0.0096,2-1|H 2.7144 -1.8887 -0.0066,3-1|H 3.9117 -0.6427 0.0096,3-1',
  'succinamidine|C4H10N4|4386522|3d|18|17|N -2.532 -1.1774 -0.0921|N 2.5469 1.1663 0.1046|N -2.4676 1.1824 -0.1047|N 2.4528 -1.1926 0.0921|C -0.4788 0.0085 0.5928|C 0.4789 0.0139 -0.5925,4-1|C -1.9139 0.0286 0.1088,0-1,2-2,4-1|C 1.9137 -0.0296 -0.1089,1-1,3-2,5-1|H -0.3187 -0.8793 1.2158,4-1|H -0.3047 0.8838 1.2301,4-1|H 0.329 0.9097 -1.2065,5-1|H 0.2947 -0.8529 -1.2386,5-1|H -3.4895 -1.2276 -0.423,0-1|H -2.0559 -2.0574 0.0757,0-1|H 3.505 1.2009 0.4357,1-1|H 2.0819 2.0539 -0.0539,1-1|H -3.4275 1.0314 -0.4337,2-1|H 3.4146 -1.0573 0.4224,3-1',
  'succinic acid diamino ester|C4H8N2O4|6391947|3d|18|17|O 2.9013 -0.7906 0.0296|O -2.9002 0.7912 0.0279|O 2.1152 1.3882 -0.0286|O -2.1168 -1.3885 -0.036|N 4.214 -0.1651 0.05,0-1|N -4.2132 0.167 0.0636,1-1|C 0.5789 -0.4986 -0.0275|C -0.579 0.4968 -0.0544,6-1|C 1.9346 0.1778 -0.0069,0-1,2-2,6-1|C -1.9349 -0.1783 -0.0178,1-1,3-2,7-1|H 0.4998 -1.1295 0.8656,6-1|H 0.5301 -1.1431 -0.9128,6-1|H -0.5225 1.1046 -0.9648,7-1|H -0.5071 1.1639 0.8128,7-1|H 4.6502 -0.6205 -0.7504,4-1|H 4.6132 -0.596 0.8825,4-1|H -4.6027 0.5995 0.9,5-1|H -4.6577 0.6217 -0.7325,5-1',
  'succinic acid|C4H6O4|1110|3d|14|13|O 2.8998 -0.874 0.0114|O -2.8946 0.8812 0.0123|O 2.138 1.267 -0.0078|O -2.1461 -1.2651 -0.0121|C 0.5381 -0.5438 0.0053|C -0.5344 0.5341 -0.0057,4-1|C 1.9192 0.0626 -0.0050,0-1,2-2,4-1|C -1.9199 -0.062 0.0016,1-1,3-2,5-1|H 0.4392 -1.1857 -0.8775,4-1|H 0.4417 -1.1642 0.9035,4-1|H -0.436 1.1567 -0.9023,5-1|H -0.4342 1.1747 0.878,5-1|H 3.7932 -0.4688 0.0145,0-1|H -3.7906 0.4818 0.0112,1-1',
  'succinohydrazide|C4H10N4O2|72491|3d|20|19|O -2.0652 1.4365 0.0211|O 2.0652 -1.4365 0.021|N -2.9799 -0.6997 -0.0036|N 2.9798 0.6996 -0.0038|N -4.2792 -0.2367 0.0233,2-1|N 4.2792 0.2369 0.0235,3-1|C -0.5895 -0.4839 -0.0383|C 0.5895 0.4838 -0.0383,6-1|C -1.9395 0.2148 -0.0024,0-2,2-1,6-1|C 1.9396 -0.2148 -0.0026,1-2,3-1,7-1|H -0.5515 -1.1165 -0.9336,6-1|H -0.5273 -1.1472 0.8334,6-1|H 0.5514 1.1165 -0.9336,7-1|H 0.5273 1.147 0.8335,7-1|H -2.8274 -1.7032 -0.0246,2-1|H 2.8272 1.703 -0.0249,3-1|H -4.7266 -0.6583 0.8361,4-1|H -4.7496 -0.6284 -0.7915,4-1|H 4.7264 0.6588 0.8363,5-1|H 4.7497 0.6286 -0.7912,5-1',
  'succinonitrile|C4H4N2|8062|3d|10|9|N -2.1582 -1.0 -0.1731|N 2.1582 -1.0 0.1731|C -0.6534 1.0821 0.3958|C 0.6533 1.0822 -0.3958,2-1|C -1.4939 -0.0821 0.077,0-3,2-1|C 1.4939 -0.0821 -0.077,1-3,3-1|H -0.4403 1.0927 1.4717,2-1|H -1.2078 2.0005 0.171,2-1|H 0.4404 1.0928 -1.4717,3-1|H 1.2077 2.0007 -0.1708,3-1',
  'sulfur monoxide|OS|114845|3d|2|1|S 0.7249 0 0|O -0.7249 0 0,0-2',
  'sulfur trioxide|O3S|24682|3d|4|3|S 0 0 -3.0E-4|O -0.6552 -1.2949 1.0E-4,0-2|O -0.7939 1.2148 1.0E-4,0-2|O 1.4491 0.0801 1.0E-4,0-2',
  'sulfur|S|5362487|2d|1|0|S 2.0 0',
  'tartaramide|C4H8N2O4|136456|3d|18|17|O 0.312 0.9565 -1.3815|O -0.312 0.9565 1.3815|O 2.7275 0.7309 -0.2657|O -2.7276 0.7309 0.2655|N 2.2562 -1.3093 0.681|N -2.2561 -1.3094 -0.6809|C 0.509 -0.1945 -0.5732,0-1|C -0.509 -0.1945 0.5733,1-1,6-1|C 1.937 -0.1835 -0.0459,2-2,4-1,6-1|C -1.937 -0.1835 0.0459,3-2,5-1,7-1|H 0.3864 -1.0767 -1.2116,6-1|H -0.3932 -1.0722 1.2178,7-1|H 0.8985 0.8761 -2.1531,0-1|H -0.3413 1.7369 0.8018,1-1|H 3.1802 -1.423 1.0844,4-1|H 1.6018 -2.0715 0.8248,4-1|H -1.6021 -2.0721 -0.8239,5-1|H -3.18 -1.423 -1.0846,5-1',
  'tert-butoxyphosphine|C4H11OP|23534662|3d|17|16|P 2.1539 3.0E-4 0.0754|O 0.7219 0 0.8296,0-1|C -0.4275 0 -0.018,1-1|C -0.3887 -1.2545 -0.8896,2-1|C -1.662 -0.0082 0.881,2-1|C -0.3977 1.2623 -0.8784,2-1|H 0.3794 -1.2271 -1.67,3-1|H -0.209 -2.1522 -0.2859,3-1|H -1.3447 -1.3891 -1.4097,3-1|H -1.6679 0.8665 1.5414,4-1|H -1.6619 -0.8886 1.5338,4-1|H -2.5892 -0.0088 0.2988,4-1|H -0.223 2.1557 -0.2669,5-1|H 0.3701 1.2464 -1.6595,5-1|H -1.3548 1.3954 -1.3967,5-1|H 2.3174 1.4 -0.0543,0-1|H 2.9805 -0.0996 1.2192,0-1',
  'tert-butyl(dihydroxy)amine|C4H11NO2|20326365|3d|18|17|O 1.4183 1.1699 -0.0212|O 1.4184 -1.1703 -0.0217|N 0.7774 -1.0E-4 -0.5861,0-1,1-1|C -0.5628 -1.0E-4 0.0095,2-1|C -1.2718 1.3006 -0.3827,3-1|C -1.338 -1.2055 -0.5329,3-1|C -0.4416 -0.0946 1.535,3-1|H -0.8048 2.19 0.0553,4-1|H -1.2918 1.4325 -1.4712,4-1|H -2.3132 1.2907 -0.0394,4-1|H -0.8892 -2.1611 -0.2385,5-1|H -1.392 -1.1849 -1.6278,5-1|H -2.3675 -1.2063 -0.1558,5-1|H 0.0038 -1.0356 1.8775,6-1|H 0.1299 0.7307 1.9744,6-1|H -1.4398 -0.0504 1.9895,6-1|H 1.7577 1.576 -0.8366,0-1|H 1.7547 -1.5778 -0.8377,1-1',
  'tert-butyl(oxido)ammonium|C4H11NO|15488539|3d|17|16|O 1.949 -2.0E-4 0.048|N 0.8428 7.0E-4 0.8154,0-1|C -0.3999 0 -0.0165,1-1|C -1.6034 0.098 0.922,2-1|C -0.3473 1.2058 -0.9554,2-1|C -0.4413 -1.3044 -0.8135,2-1|H 0.7984 -0.8138 1.4587,1-1|H 0.8041 0.8308 1.4381,1-1|H -1.5677 1.0175 1.5172,3-1|H -2.5448 0.0954 0.3619,3-1|H -1.6264 -0.7425 1.6248,3-1|H 0.4747 1.1341 -1.6763,4-1|H -0.2115 2.1382 -0.3955,4-1|H -1.2762 1.2934 -1.5302,4-1|H -0.4024 -2.1753 -0.1494,5-1|H -1.362 -1.3738 -1.4036,5-1|H 0.4016 -1.3874 -1.5086,5-1',
  'tert-butylamine|C4H11N|6385|3d|16|15|N 0.1209 -0.0032 1.4654|C -0.0024 0 0.0040,0-1|C 0.6886 1.2542 -0.5418,1-1|C 0.6793 -1.2572 -0.5461,1-1|C -1.4864 0.0062 -0.3814,1-1|H 1.7523 1.2748 -0.2771,2-1|H 0.6199 1.2961 -1.6349,2-1|H 0.2292 2.1677 -0.1463,2-1|H 0.2109 -2.17 -0.1592,3-1|H 1.742 -1.2887 -0.2783,3-1|H 0.6143 -1.2915 -1.6398,3-1|H -1.9981 0.8904 0.0163,4-1|H -1.6098 0.0134 -1.4704,4-1|H -2.004 -0.8798 0.0047,4-1|H 1.1043 -0.0404 1.7319,0-1|H -0.3089 -0.8447 1.8482,0-1',
  'tert-butyldiazene|C4H10N2|15264504|3d|16|15|N 0.854 0.0027 -0.7841|N 1.8641 2.0E-4 -0.0608,0-2|C -0.3774 -1.0E-4 0.0183,0-1|C -0.3857 1.2527 0.8936,2-1|C -1.5642 0.0086 -0.9446,2-1|C -0.3908 -1.264 0.8775,2-1|H -0.2748 2.1597 0.2878,3-1|H -1.3285 1.3348 1.4465,3-1|H 0.4224 1.2524 1.6338,3-1|H -1.5465 -0.8692 -1.6008,4-1|H -1.543 0.8948 -1.5892,4-1|H -2.5166 0.0070 -0.4035,4-1|H 0.4184 -1.2769 1.6166,5-1|H -1.3333 -1.3487 1.4305,5-1|H -0.2847 -2.1636 0.2601,5-1|H 2.7256 0.0022 -0.6179,1-1',
  'tert-butylhydrazine|C4H12N2|81890|3d|18|17|N 0.78 -0.0127 -0.8674|N 1.956 0.0029 -0.0555,0-1|C -0.3811 -8.0E-4 0.0036,0-1|C -1.6547 0.0088 -0.8497,2-1|C -0.3578 -1.2529 0.8865,2-1|C -0.3425 1.2547 0.8826,2-1|H -1.706 -0.8731 -1.4991,3-1|H -2.5529 0.0087 -0.2216,3-1|H -1.7003 0.8971 -1.4907,3-1|H 0.4753 -1.2664 1.5985,4-1|H -0.3005 -2.1672 0.2832,4-1|H -1.2764 -1.3189 1.4823,4-1|H -0.2397 2.166 0.281,5-1|H -1.2768 1.3516 1.4494,5-1|H 0.4639 1.2435 1.6246,5-1|H 0.7828 0.8022 -1.4799,0-1|H 2.7442 -0.31 -0.6213,1-1|H 2.1772 0.9631 0.2069,1-1',
  'tert-butylphosphine|C4H11P|123165|3d|16|15|P 1.8083 0.0060 -0.0253|C -0.0747 3.0E-4 -9.0E-4,0-1|C -0.5637 -1.3962 0.4097,1-1|C -0.5633 1.0423 1.0153,1-1|C -0.6066 0.3475 -1.3988,1-1|H -0.2005 -1.6765 1.4057,2-1|H -1.6589 -1.4344 0.4371,2-1|H -0.2256 -2.1667 -0.2936,2-1|H -0.2273 2.0531 0.7547,3-1|H -0.2016 0.8247 2.0274,3-1|H -1.6586 1.0625 1.0571,3-1|H -0.2707 -0.3766 -2.1506,4-1|H -1.7027 0.3503 -1.4112,4-1|H -0.2712 1.3396 -1.7241,4-1|H 2.0076 -0.0503 1.3747,0-1|H 1.9832 1.406 -0.1366,0-1',
  'tert-butylphosphinous acid|C4H11OP|17950098|3d|17|16|P 1.0896 1.0265 0.0162|O 2.132 -0.2024 2.0E-4,0-1|C -0.4881 -0.0016 6.0E-4,0-1|C -1.6523 0.8642 0.5036,2-1|C -0.7672 -0.4647 -1.4364,2-1|C -0.314 -1.2219 0.916,2-1|H -1.4846 1.2111 1.5302,3-1|H -1.7992 1.751 -0.1247,3-1|H -2.5916 0.2991 0.4976,3-1|H 0.0469 -1.0846 -1.831,4-1|H -0.8948 0.3846 -2.1184,4-1|H -1.6849 -1.0627 -1.482,4-1|H 0.4384 -1.9259 0.5424,5-1|H -0.0283 -0.9323 1.9343,5-1|H -1.2541 -1.7819 0.991,5-1|H 1.1141 1.2951 1.4055,0-1|H 3.0421 0.1151 0.1819,1-1',
  'tert-butylphosphonous acid|C4H11O2P|14945263|3d|18|17|P 1.0113 -1.0E-4 -0.769|O 1.6073 1.2224 0.0951,0-1|O 1.6067 -1.2238 0.0941,0-1|C -0.7103 -1.0E-4 -0.0058,0-1|C -1.3658 1.366 -0.2544,3-1|C -1.5473 -1.1063 -0.6639,3-1|C -0.6018 -0.2581 1.5039,3-1|H -1.4231 1.6003 -1.3242,4-1|H -2.3898 1.3818 0.1375,4-1|H -0.8227 2.1828 0.2351,4-1|H -1.1059 -2.0982 -0.51,5-1|H -1.6433 -0.9524 -1.7454,5-1|H -2.5602 -1.1308 -0.245,5-1|H 0.0348 0.4748 2.0126,6-1|H -1.5927 -0.1935 1.9707,6-1|H -0.2176 -1.258 1.7362,6-1|H 2.5796 1.2835 -0.0192,1-1|H 2.579 -1.2849 -0.0196,2-1',
  'tetrafluoromethane|CF4|6393|3d|5|4|F -0.1019 -1.1128 -0.7459|F -0.04 -0.3285 1.3021|F -1.0211 0.8254 -0.2852|F 1.163 0.6159 -0.271|C 0 0 0,0-1,1-1,2-1,3-1',
  'thiophosphorosoboron|BPS|23552155|2d|3|2|S 3.732 0.25|P 2.866 -0.25,0-2|B 2.0 0.25,1-1',
  'thioxoborane|BHS|139763|2d|3|2|S 3.403 0.25|B 2.5369 -0.25,0-2|H 2.0 0.06,1-1',
  'thioxoboranylphosphine|BH2PS|22955548|2d|5|4|S 4.269 0.06|P 2.5369 0.06|B 3.403 0.56,0-2,1-1|H 2.0 0.37,1-1|H 2.5369 -0.56,1-1',
  'thioxoborinothioic acid|BHS2|166044|2d|4|3|S 2.5369 -0.25|S 4.269 -0.25|B 3.403 0.25,0-1,1-2|H 2.0 0.06,0-1',
  'thioxoboron|BS|6327264|2d|2|1|S 3.0 0|B 2.0 0,0-2',
  'thioxophosphine|HPS|11147437|3d|3|2|S -0.945 0 0|P 0.945 0 0,0-2|H 1.1442 -1.4006 0.0293,1-1',
  'thioxosilicon|SSi|21538250|2d|2|1|S 3.0 0|Si 2.0 0,0-2',
  'thioxosulfuranylideneboron|BS2|22964872|2d|3|2|S 2.866 0|S 3.732 0.5,0-2|B 2.0 -0.5,0-2',
  'triaminoamine|H6N4|18935700|3d|10|9|N 2.0E-4 -7.0E-4 0.3367|N -0.1426 1.339 -0.1121,0-1|N 1.2325 -0.5458 -0.1123,0-1|N -1.0901 -0.7924 -0.1123,0-1|H -0.1941 1.3473 -1.1295,1-1|H -1.0318 1.709 0.2202,1-1|H 1.9942 0.0515 0.2061,2-1|H 1.2579 -0.5178 -1.1306,2-1|H -1.1296 -0.7603 -1.1299,3-1|H -1.9606 -0.3796 0.2188,3-1',
  'triaminomethanol|CH7N3O|14717698|3d|12|11|O 0.1013 0.1143 1.4335|N -1.1136 -0.8673 -0.3422|N -0.2184 1.3138 -0.5775|N 1.2297 -0.5616 -0.5306|C 0.0011 8.0E-4 0.0169,0-1,1-1,2-1,3-1|H -1.9735 -0.4828 0.0461,1-1|H -0.9828 -1.7759 0.0999,1-1|H 0.5859 1.9064 -0.3778,2-1|H -0.2576 1.2181 -1.5911,2-1|H 1.122 -0.6794 -1.5369,3-1|H 1.3666 -1.4959 -0.148,3-1|H -0.7262 0.5245 1.7364,0-1',
  'triaminomethylamine|CH8N4|22679078|3d|13|12|N 1.4361 0.1012 -0.2215|N -0.4759 -1.2903 -0.4772|N -0.68 1.0656 -0.7218|N -0.2812 0.1237 1.4216|C 0.0010 -1.0E-4 -0.0011,0-1,1-1,2-1,3-1|H 1.7679 0.9931 0.1422,0-1|H 1.9081 -0.6202 0.3214,0-1|H 0.0244 -2.0316 0.011,1-1|H -0.2397 -1.3886 -1.4634,1-1|H -1.6802 1.0076 -0.5369,2-1|H -0.3741 1.966 -0.3562,2-1|H 0.0159 1.0435 1.7435,3-1|H -1.2887 0.0823 1.567,3-1',
  'triazane|H5N3|446953|3d|8|7|N 1.0E-4 0.5403 0|N 1.1659 -0.2702 0,0-1|N -1.1661 -0.2701 0,0-1|H 0.0015 1.1236 0.836,0-1|H 1.9879 0.3299 -0.0507,1-1|H 1.176 -0.835 -0.848,1-1|H -1.9888 0.3297 0.0399,2-1|H -1.1821 -0.8312 0.8504,2-1',
  'triazene|H3N3|115034|3d|6|5|N 1.0884 0.227 0|N -0.0458 -0.4852 0,0-1|N -1.0426 0.2583 0,1-2|H 1.028 1.2376 0,0-1|H 1.9716 -0.2678 0,0-1|H -1.9146 -0.2823 0,2-1',
  'trichloro(fluoro)methane|CCl3F|6389|3d|5|4|Cl -0.2945 1.6547 -0.5002|Cl -1.2858 -1.0825 -0.5002|Cl 1.5804 -0.5723 -0.5|F -1.0E-4 1.0E-4 1.4304|C 0 0 0.07,0-1,1-1,2-1,3-1',
  'trifluoromethane|CF3|137518|2d|4|3|F 3.732 0.75|F 2.0 0.75|F 2.866 -0.75|C 2.866 0.25,0-1,1-1,2-1',
  'trichloromethyl radical|CCl3|122980|2d|4|3|Cl 3.732 0.75|Cl 2.0 0.75|Cl 2.866 -0.75|C 2.866 0.25,0-1,1-1,2-1',
  'triisocyanatomethane|C4HN3O3|21847334|3d|11|10|O -1.7591 -2.6098 0.7127|O -1.382 2.8275 0.7127|O 3.1406 -0.2174 0.7125|N -1.1222 -0.8237 -0.6759|N -0.1522 1.3836 -0.6758|N 1.2749 -0.5602 -0.6755|C 2.0E-4 -1.0E-4 -0.1672,3-1,4-1,5-1|C -1.4393 -1.7156 0.0188,0-2,3-2|C -0.7668 2.104 0.0186,1-2,4-2|C 2.2059 -0.3881 0.019,2-2,5-2|H 0 0 0.9389,6-1',
  'trimethoxyamine|C3H9NO3|14951678|3d|16|15|O 0.9696 -0.9346 -0.2863|O 0.3299 1.3251 -0.2613|O -1.3074 -0.3586 -0.3062|N -0.0093 0.0029 0.2456,0-1,1-1,2-1|C 0.6412 -2.2257 0.2067,0-1|C 1.6406 1.636 0.1901,1-1|C -2.2646 0.5549 0.2114,2-1|H 0.4799 -2.2112 1.2902,4-1|H 1.4853 -2.8901 -5.0E-4,4-1|H -0.2371 -2.6297 -0.3065,4-1|H 1.8012 2.708 0.0417,5-1|H 2.3939 1.1018 -0.3974,5-1|H 1.7612 1.422 1.2578,5-1|H -2.172 1.5338 -0.2691,6-1|H -2.178 0.6513 1.2991,6-1|H -3.2606 0.1633 -0.0151,6-1',
  'trimethoxymethane|C4H10O3|9005|3d|17|16|O 0.2964 -1.0796 0.4173|O 0.895 0.9671 -0.6228|O -1.3556 0.5989 0.0090|C -0.1363 -0.0158 -0.4419,0-1,1-1,2-1|C 1.4577 -1.736 -0.074,0-1|C 1.2825 1.5803 0.5996,1-1|C -2.4399 -0.3148 0.1129,2-1|H -0.3359 -0.4341 -1.4361,3-1|H 1.6842 -2.571 0.5948,4-1|H 2.3218 -1.066 -0.0865,4-1|H 1.2775 -2.1362 -1.0764,4-1|H 0.4407 2.1147 1.0499,5-1|H 2.0684 2.308 0.3784,5-1|H 1.6846 0.8503 1.3074,5-1|H -3.3345 0.2456 0.3974,6-1|H -2.2407 -1.0636 0.8848,6-1|H -2.6241 -0.803 -0.8489,6-1',
  'trimethoxymethanol|C4H10O4|22386239|3d|18|17|O -0.9565 -0.8888 0.6579|O -0.3489 0.8688 -0.7745|O 1.2279 -0.7677 -0.1836|O 0.5056 0.7989 1.4325|C 0.1123 0.0164 0.2961,0-1,1-1,2-1,3-1|C -1.4174 -1.7115 -0.4068,0-1|C -1.4695 1.6738 -0.4318,1-1|C 2.3466 0.0101 -0.5898,2-1|H -1.8038 -1.1167 -1.2386,5-1|H -2.233 -2.3318 -0.0246,5-1|H -0.6219 -2.3752 -0.7573,5-1|H -1.7451 2.2619 -1.3116,6-1|H -1.2149 2.3668 0.3752,6-1|H -2.3308 1.0648 -0.1449,6-1|H 3.1297 -0.6735 -0.9294,7-1|H 2.7408 0.5941 0.2467,7-1|H 2.0837 0.6696 -1.4217,7-1|H -0.0662 0.518 2.1667,3-1',
  'trimethoxymethylamine|C4H11NO3|13685732|3d|19|18|O 0.3953 -0.9006 0.7604|O 0.9049 0.9431 -0.6552|O -1.248 0.7222 0.2353|N -0.5039 -0.7536 -1.4833|C -0.108 -0.0176 -0.2697,0-1,1-1,2-1,3-1|C 1.5415 -1.6641 0.406,0-1|C 1.3937 1.7394 0.4177,1-1|C -2.3755 -0.0688 0.5888,2-1|H 0.3283 -1.1347 -1.93,3-1|H -1.0754 -1.5539 -1.2178,3-1|H 1.9009 -2.1701 1.3066,5-1|H 2.3474 -1.0325 0.0228,5-1|H 1.2815 -2.4313 -0.3286,5-1|H 1.8571 1.1246 1.1938,6-1|H 0.5917 2.346 0.8481,6-1|H 2.1549 2.4149 0.0175,6-1|H -2.0979 -0.8688 1.2809,7-1|H -2.8575 -0.4836 -0.3007,7-1|H -3.0991 0.5811 1.0889,7-1',
  'trimethyl(methylene)phosphorane|C4H11P|139787|3d|16|15|P -0.0022 -0.0038 -0.1231|C 1.6622 0.33 -0.5209,0-1|C -1.1359 1.2639 -0.5073,0-1|C -0.5457 -1.6244 -0.4661,0-1|C 0.0216 0.0343 1.6175,0-2|H 1.9813 1.3053 -0.1413,1-1|H 2.336 -0.427 -0.1085,1-1|H 1.8062 0.3391 -1.6055,1-1|H -2.1251 1.063 -0.0852,2-1|H -0.8011 2.2346 -0.1291,2-1|H -1.2564 1.3597 -1.5906,2-1|H 0.1387 -2.3752 -0.0598,3-1|H -1.5389 -1.815 -0.0484,3-1|H -0.6086 -1.7906 -1.5458,3-1|H -0.2221 -0.853 2.2212,4-1|H 0.2845 0.9543 2.1614,4-1',
  'trimethyl(silyl)silane|C3H12Si2|87599|3d|17|16|Si -0.1205 0 0|Si 2.1923 -0.0012 4.0E-4,0-1|C -0.692 -1.6835 0.5454,0-1|C -0.6899 1.3149 1.1852,0-1|C -0.6899 0.3699 -1.7311,0-1|H 2.6748 -0.2946 1.3737,1-1|H 2.6759 1.3343 -0.4323,1-1|H 2.6749 -1.0442 -0.9399,1-1|H -0.3329 -1.9185 1.5522,2-1|H -1.7852 -1.7344 0.5617,2-1|H -0.3328 -2.4643 -0.1323,2-1|H -0.3295 2.3038 0.8851,3-1|H -1.7831 1.356 1.2212,3-1|H -0.3308 1.118 2.2002,3-1|H -0.3306 -0.3848 -2.4376,4-1|H -1.783 0.382 -1.7845,4-1|H -0.3296 1.3469 -2.068,4-1',
  'trimethylamine|C3H9N|1146|3d|13|12|N 0 0 0.3474|C -0.5373 -1.2788 -0.1158,0-1|C -0.8388 1.1047 -0.1158,0-1|C 1.3762 0.1741 -0.1158,0-1|H -1.5537 -1.4294 0.2649,1-1|H 0.0664 -2.1102 0.265,1-1|H -0.5653 -1.3456 -1.2096,1-1|H -1.8607 0.9976 0.2649,2-1|H -0.8825 1.1624 -1.2095,2-1|H -0.4611 2.0603 0.265,2-1|H 1.7943 1.1125 0.265,3-1|H 1.448 0.1832 -1.2095,3-1|H 2.0148 -0.6309 0.2649,3-1',
  'trimethylborane|C3H9B|68979|2d|13|12|C 3.732 0.75|C 2.0 0.75|C 2.866 -0.75|B 2.866 0.25,0-1,1-1,2-1|H 4.042 0.2131,0-1|H 4.269 1.06,0-1|H 3.422 1.2869,0-1|H 2.31 1.2869,1-1|H 1.4631 1.06,1-1|H 1.69 0.2131,1-1|H 2.246 -0.75,2-1|H 2.866 -1.37,2-1|H 3.486 -0.75,2-1',
  'trimethylphosphine|C3H9P|68983|3d|13|12|P 0 0 0.6416|C 1.6005 0.2684 -0.2138,0-1|C -0.5678 -1.52 -0.2139,0-1|C -1.0327 1.2516 -0.2138,0-1|H 2.0246 1.2367 0.0677,1-1|H 1.4876 0.2495 -1.3019,1-1|H 2.3173 -0.5087 0.0676,1-1|H 0.0587 -2.3716 0.0676,2-1|H -0.5276 -1.4128 -1.302,2-1|H -1.5992 -1.7523 0.0675,2-1|H -2.0834 1.1347 0.0675,3-1|H -0.9598 1.1635 -1.302,3-1|H -0.7183 2.261 0.0677,3-1',
  'trimethylsilane|C3H10Si|70435|3d|14|13|Si 0 2.0E-4 -0.4371|C -1.3828 1.1001 0.1457,0-1|C 1.6443 0.6472 0.1457,0-1|C -0.2615 -1.7475 0.1457,0-1|H 1.0E-4 1.0E-4 -1.9219,0-1|H -1.4238 1.1325 1.2386,1-1|H -1.2476 2.1233 -0.2177,1-1|H -2.3493 0.7383 -0.2179,1-1|H 1.693 0.6663 1.2386,2-1|H 2.4626 0.0184 -0.2179,2-1|H 1.8144 1.6652 -0.2177,2-1|H -1.2152 -2.1417 -0.2179,3-1|H 0.535 -2.4037 -0.218,3-1|H -0.2692 -1.7992 1.2386,3-1',
  'trimethylsilicon|C3H9Si|123362|2d|13|12|Si 2.866 0.25|C 3.732 0.75,0-1|C 2.0 0.75,0-1|C 2.866 -0.75,0-1|H 4.042 0.2131,1-1|H 4.269 1.06,1-1|H 3.422 1.2869,1-1|H 2.31 1.2869,2-1|H 1.4631 1.06,2-1|H 1.69 0.2131,2-1|H 2.246 -0.75,3-1|H 2.866 -1.37,3-1|H 3.486 -0.75,3-1',
  'trimethylsilylboron|C3H9BSi|20748053|2d|14|13|Si 2.866 0|C 3.732 0.5,0-1|C 2.0 -0.5,0-1|C 2.366 0.866,0-1|B 3.366 -0.866,0-1|H 4.042 -0.0369,1-1|H 4.269 0.81,1-1|H 3.422 1.0369,1-1|H 1.69 0.0369,2-1|H 1.4631 -0.81,2-1|H 2.31 -1.0369,2-1|H 2.903 1.176,3-1|H 2.056 1.403,3-1|H 1.8291 0.556,3-1',
  'trimethylsilylsilicon|C3H9Si2|6327354|2d|14|13|Si 2.866 0|Si 3.732 0.5,0-1|C 2.0 -0.5,0-1|C 2.366 0.866,0-1|C 3.366 -0.866,0-1|H 1.69 0.0369,2-1|H 1.4631 -0.81,2-1|H 2.31 -1.0369,2-1|H 2.903 1.176,3-1|H 2.056 1.403,3-1|H 1.8291 0.556,3-1|H 2.8291 -1.176,4-1|H 3.676 -1.403,4-1|H 3.903 -0.556,4-1',
  'trioxidanyldiazene|H2N2O3|20795039|3d|7|6|O 0.086 -0.5844 -0.3293|O -1.2324 -0.5292 0.2721,0-1|O -1.9387 0.6608 -0.161,1-1|N 0.974 0.2435 0.3599,0-1|N 2.111 0.2094 -0.1416,3-2|H -1.6169 1.2305 0.5578,2-1|H 2.7636 0.8178 0.3648,4-1',
  'trioxidanylethane|C2H6O3|19009101|3d|11|10|O -0.0494 -0.6267 -0.3281|O 1.2654 -0.5124 0.2813,0-1|O 1.9476 0.6749 -0.1976,1-1|C -0.881 0.2587 0.4069,0-1|C -2.2826 0.2055 -0.1625,3-1|H -0.8922 -0.0424 1.4599,3-1|H -0.5016 1.2831 0.3331,3-1|H -2.2808 0.492 -1.2195,4-1|H -2.682 -0.8127 -0.1097,4-1|H -2.9522 0.8757 0.3836,4-1|H 1.7837 1.21 0.5971,2-1',
  'trioxidanylethylene|C2H4O3|20741291|3d|9|8|O -0.0027 -0.4342 0.1726|O -1.1186 0.489 0.099,0-1|O -2.3566 -0.2281 -0.1453,1-1|C 1.1141 0.321 -0.0539,0-1|C 2.3637 -0.1478 -0.0724,3-2|H 0.9168 1.371 -0.2258,3-1|H 3.2 0.5164 -0.2598,4-1|H 2.5689 -1.1986 0.0987,4-1|H -2.2988 -0.1915 -1.1149,2-1',
  'trioxidanylmethane|CH4O3|17800445|3d|8|7|O -0.6603 0.534 0.3607|O 0.5915 0.5102 -0.3782,0-1|O 1.4867 -0.4922 0.1676,1-1|C -1.4178 -0.552 -0.1501,0-1|H -2.4278 -0.4928 0.264,3-1|H -0.9734 -1.504 0.153,3-1|H -1.4832 -0.4946 -1.2409,3-1|H 1.2956 -1.1701 -0.5023,2-1',
  'tris(aminomethyl)amine|C3H12N4|21885481|3d|19|18|N -0.0128 -0.0108 0.0541|N 0.3272 2.3743 0.397|N 1.9472 -1.4351 0.3931|N -2.2575 -0.908 0.3999|C 0.6649 1.2114 -0.4231,0-1,1-1|C 0.7456 -1.1944 -0.4036,0-1,2-1|C -1.4146 -0.0373 -0.4173,0-1,3-1|H 0.4334 1.4143 -1.4761,4-1|H 1.7537 1.1173 -0.3613,4-1|H 1.0017 -1.1209 -1.468,5-1|H 0.124 -2.0901 -0.29,5-1|H -1.8644 0.9599 -0.3637,6-1|H -1.4666 -0.3488 -1.4677,6-1|H -0.6692 2.5709 0.3308,1-1|H 0.5115 2.1559 1.3752,1-1|H 2.6253 -0.6928 0.2339,2-1|H 2.3948 -2.2932 0.0725,2-1|H -3.221 -0.8493 0.0727,3-1|H -2.2602 -0.5648 1.3593,3-1',
  'urea|CH4N2O|1176|3d|8|7|O -1.3042 -8.0E-4 1.0E-4|N 0.6903 -1.1479 1.0E-4|N 0.6888 1.1489 1.0E-4|C -0.0749 -1.0E-4 -3.0E-4,0-2,1-1,2-1|H 1.7041 -1.1111 -2.0E-4,1-1|H 0.2605 -2.0669 1.0E-4,1-1|H 0.2578 2.0672 2.0E-4,2-1|H 1.7026 1.1134 0,2-1',
  'ureidocarbamic acid|C2H5N3O3|22259575|3d|13|12|O -2.7279 -0.6012 0.0847|O 1.4856 -1.0688 -0.8451|O -1.5144 1.0807 -0.83|N 0.6055 0.306 0.8069|N -0.6152 -0.3171 0.7965,3-1|N 2.7637 0.5967 0.0845|C 1.5993 -0.1374 -0.0496,1-2,3-1,5-1|C -1.5967 0.141 -0.0481,0-1,2-2,4-1|H 0.7302 1.0734 1.4577,3-1|H -0.7431 -1.1012 1.4264,4-1|H 2.8359 1.3616 0.747,5-1|H 3.583 0.391 -0.4773,5-1|H -3.4416 -0.2891 -0.5116,0-1',
  'ureidomethoxymethylurea|C4H10N4O3|20451627|3d|21|20|O 1.0E-4 -0.7763 -0.1483|O 2.6134 1.3052 0.7501|O -2.6147 1.3048 0.7508|N 2.3289 -0.7798 -0.2359|N -2.3282 -0.7797 -0.2362|N 4.031 0.6056 -0.9162|N -4.0308 0.6053 -0.9168|C 1.176 -1.1893 0.5371,0-1,3-1|C -1.1756 -1.1889 0.5373,0-1,4-1|C 2.956 0.4466 -0.061,1-2,3-1,5-1|C -2.9561 0.4463 -0.061,2-2,4-1,6-1|H 1.205 -2.2803 0.6204,7-1|H 1.2157 -0.7315 1.5311,7-1|H -1.2048 -2.2799 0.621,8-1|H -1.2153 -0.7307 1.5311,8-1|H 2.6735 -1.4058 -0.957,3-1|H -2.672 -1.4055 -0.9579,4-1|H 4.2972 -0.116 -1.5775,5-1|H 4.5892 1.4527 -0.9065,5-1|H -4.2959 -0.116 -1.5789,6-1|H -4.5894 1.4521 -0.907,6-1',
  'ureidomethylcarbamic acid|C3H7N3O3|440998|3d|16|15|O -2.9328 0.8376 -0.8437|O 2.4264 1.2037 0.1652|O -2.4951 -1.1858 0.079|N 1.031 -0.6523 0.2929|N -1.0215 0.6006 0.3187|N 2.9986 -0.7542 -0.8885|C -0.0067 -0.061 1.1124,3-1,4-1|C 2.1671 0.0344 -0.1141,1-2,3-1,5-1|C -2.167 -0.023 -0.1219,0-1,2-2,4-1|H 0.4317 0.6853 1.7814,6-1|H -0.4609 -0.8612 1.7042,6-1|H 0.9039 -1.6088 -0.0229,3-1|H -0.8704 1.5701 0.0579,4-1|H 2.7677 -1.7173 -1.1076,5-1|H 3.8694 -0.3911 -1.2613,5-1|H -3.7547 0.4112 -1.1678,0-1',
  'ureidomethylurea|C3H8N4O2|61645|3d|17|16|O -1.521 -1.2475 0.5123|O 1.5207 -1.2478 0.5115|N -1.2021 1.0025 0.0181|N 1.2024 1.0024 0.0185|N -2.9845 -0.1432 -0.8701|N 2.9845 -0.1432 -0.8698|C 0 1.2067 0.8002,2-1,3-1|C -1.8653 -0.2149 -0.0603,0-2,2-1,4-1|C 1.8653 -0.215 -0.0603,1-2,3-1,5-1|H -1.0E-4 0.5305 1.6608,6-1|H 0 2.2428 1.1498,6-1|H -1.5589 1.7842 -0.5226,2-1|H 1.5597 1.7842 -0.5217,3-1|H -3.2528 0.7184 -1.3335,4-1|H -3.5734 -0.9545 -1.0253,4-1|H 3.2532 0.7186 -1.3326,5-1|H 3.5733 -0.9545 -1.0252,5-1',
  'ureidooxymethoxyurea|C3H8N4O4|3394938|3d|19|18|O -1.1694 -0.2709 0.0015|O 1.1693 -0.2711 0.0013|O -3.666 -1.2988 -3.0E-4|O 3.6665 -1.2987 -3.0E-4|N -2.2999 0.5666 8.0E-4,0-1|N 2.2998 0.5663 9.0E-4,1-1|N -4.5767 0.8075 -0.0023|N 4.5764 0.8078 -0.0022|C 0 0.5471 0.0044,0-1,1-1|C -3.5155 -0.0778 -0.0019,2-2,4-1,6-1|C 3.5155 -0.0778 -0.0019,3-2,5-1,7-1|H 0 1.1774 -0.8938,8-1|H 1.0E-4 1.1709 0.9071,8-1|H -2.1665 1.5716 6.0E-4,4-1|H 2.1665 1.5712 7.0E-4,5-1|H -4.43 1.8113 -0.0033,6-1|H -5.5365 0.4789 -0.0029,6-1|H 5.5363 0.4795 -0.0029,7-1|H 4.4295 1.8115 -0.0032,7-1',
  'ureidourea|C2H6N4O2|8039|3d|14|13|O 2.0315 1.2559 -0.3043|O -2.0315 -1.2558 -0.3044|N 0.5409 -0.4212 0.2956|N -0.5409 0.4211 0.2956,2-1|N 2.77 -0.893 0.0258|N -2.77 0.893 0.0258|C 1.7918 0.0838 -0.0171,0-2,2-1,4-1|C -1.7919 -0.0838 -0.0171,1-2,3-1,5-1|H 0.383 -1.3904 0.5497,2-1|H -0.383 1.3903 0.5497,3-1|H 2.5507 -1.8542 0.2645,4-1|H 3.7393 -0.6762 -0.1807,4-1|H -2.5505 1.8542 0.2646,5-1|H -3.7393 0.6764 -0.1806,5-1',
  'urethan|C3H7NO2|5641|3d|13|12|O -0.253 0.4888 -1.0E-4|O 1.272 -1.2357 0|N 1.9439 0.9633 0|C -1.3249 -0.4609 0,0-1|C -2.6431 0.2833 0,3-1|C 1.0052 -0.0386 0,0-1,1-2,2-1|H -1.2549 -1.0901 -0.8943,3-1|H -1.2549 -1.0901 0.8943,3-1|H -3.4858 -0.4138 1.0E-4,4-1|H -2.7199 0.931 0.8795,4-1|H -2.72 0.931 -0.8795,4-1|H 1.6732 1.9409 -1.0E-4,2-1|H 2.9371 0.7567 -1.0E-4,2-1',
  'vinyl(vinylidene)amine|C4H5N|23618437|3d|10|9|N 0.0229 -0.6094 0|C 0.9966 0.3456 -1.0E-4,0-1|C 2.3101 0.0996 1.0E-4,1-2|C -1.0597 -0.1552 0,0-2|C -2.2698 0.3194 0,3-2|H 0.7004 1.396 -3.0E-4,1-1|H 3.025 0.915 0,2-1|H 2.6925 -0.9154 2.0E-4,2-1|H -2.4423 1.3892 0.0026,4-1|H -3.1236 -0.3479 -0.0026,4-1',
  'vinyl(vinylphosphino)phosphine|C4H8P2|21095124|3d|14|13|P -0.8194 0.5178 -0.7855|P 0.8194 0.5137 0.7875,0-1|C -2.2659 0.2101 0.303,0-1|C 2.266 0.2116 -0.3018,1-1|C -3.1651 -0.7266 -0.0145,2-2|C 3.1651 -0.7266 0.0113,3-2|H -0.6961 -0.7571 -1.388,0-1|H 0.6958 -0.7642 1.3837,1-1|H -2.4061 0.7795 1.2167,2-1|H 2.4065 0.7856 -1.2127,3-1|H -4.0161 -0.9042 0.6352,4-1|H -3.0876 -1.3338 -0.9103,4-1|H 4.0163 -0.9009 -0.6391,5-1|H 3.0873 -1.3384 0.9039,5-1',
  'vinylamine|C2H5N|11642|3d|8|7|N -1.2133 -0.195 0|C 0.0083 0.3941 0,0-1|C 1.205 -0.1991 0,1-2|H -0.06 1.4764 0,1-1|H -2.0468 0.3792 3.0E-4,0-1|H -1.2897 -1.2043 2.0E-4,0-1|H 2.1133 0.3932 0,2-1|H 1.2986 -1.2796 0,2-1',
  'vinylazoamine|C2H5N3|21450509|3d|10|9|N -0.0967 0.2938 0.0010|N -1.0899 -0.4565 4.0E-4,0-2|N -2.2068 0.2822 -7.0E-4,1-1|C 1.0986 -0.3575 -4.0E-4,0-1|C 2.2948 0.2381 -2.0E-4,3-2|H 1.0766 -1.4458 -0.0019,3-1|H 3.2049 -0.3516 -0.0014,4-1|H 2.3857 1.3189 0.0011,4-1|H -2.1227 1.2913 -0.0015,2-1|H -3.1015 -0.1916 -0.0018,2-1',
  'vinylboron|C2H3B|21923956|2d|6|5|C 2.866 -0.25|C 3.732 0.25,0-2|B 2.0 0.25,0-1|H 2.866 -0.87,0-1|H 4.269 -0.06,1-1|H 3.732 0.87,1-1',
  'vinylcarbamic acid|C3H5NO2|11651153|3d|11|10|O 1.9751 -0.9416 6.0E-4|O 1.3199 1.2263 4.0E-4|N -0.2753 -0.4367 -9.0E-4|C -1.4092 0.3222 -4.0E-4,2-1|C 1.025 0.0346 -5.0E-4,0-1,1-2,2-1|C -2.6355 -0.2048 7.0E-4,3-2|H -0.3957 -1.4464 -8.0E-4,2-1|H -1.273 1.398 -5.0E-4,3-1|H -3.5083 0.4392 0.0013,5-1|H -2.7969 -1.2775 0.0011,5-1|H 2.8819 -0.5674 0.0015,0-1',
  'vinylcarbamoylcarbamic acid|C4H6N2O3|20245510|3d|15|14|O 0.2057 1.525 -1.0E-4|O -2.9901 -1.2364 -2.0E-4|O -2.5647 0.9873 1.0E-4|N -0.8225 -0.5673 1.0E-4|N 1.4781 -0.4263 1.0E-4|C 0.2841 0.297 0,0-2,3-1,4-1|C 2.7146 0.1483 0,4-1|C -2.1502 -0.166 2.0E-4,1-1,2-2,3-1|C 3.8449 -0.5615 0,6-2|H -0.6408 -1.5668 0,3-1|H 1.4271 -1.4414 3.0E-4,4-1|H 2.7504 1.2322 -2.0E-4,6-1|H 4.8068 -0.0601 0,8-1|H 3.8387 -1.6463 1.0E-4,8-1|H -3.9317 -0.9613 -4.0E-4,1-1',
  'vinylcyanamide|C3H4N2|19431169|3d|9|8|N 0.0946 -0.5635 0|N -2.3699 0.2624 -1.0E-4|C 1.1161 0.3285 1.0E-4,0-1|C 2.4272 0.0741 -1.0E-4,2-2|C -1.2681 -0.1014 0,0-1,1-3|H 0.7923 1.3659 4.0E-4,2-1|H 0.3277 -1.5504 -2.0E-4,0-1|H 3.1466 0.8857 0,3-1|H 2.8041 -0.943 -4.0E-4,3-1',
  'vinyldiazene|C2H4N2|17804108|3d|8|7|N -0.5991 -0.4456 0|N -1.6749 0.1767 0,0-2|C 0.5059 0.3539 0,0-1|C 1.7681 -0.0849 0,2-2|H 0.3457 1.4306 -1.0E-4,2-1|H 2.5959 0.6157 0,3-1|H 1.9955 -1.1453 0,3-1|H -2.4787 -0.4611 1.0E-4,1-1',
  'vinylhydrazine|C2H6N2|6713348|3d|10|9|N -0.5667 -0.4338 0.0149|N -1.8081 0.1684 -0.0183,0-1|C 0.5511 0.3342 0.0243,0-1|C 1.8236 -0.0688 -0.0209,2-2|H -0.4877 -1.4374 -0.0987,0-1|H 0.3505 1.4011 0.0799,2-1|H -2.4649 -0.4182 0.4946,1-1|H -2.1366 0.1795 -0.9832,1-1|H 2.6321 0.6538 -0.0046,3-1|H 2.0797 -1.1214 -0.0747,3-1',
  'vinylideneamine|C2H3N|138122|3d|6|5|N 1.2142 2.0E-4 1.0E-4|C -1.2561 2.0E-4 1.0E-4|C 0.0419 -5.0E-4 -3.0E-4,0-2,1-2|H -1.8082 -0.8458 -0.3919,1-1|H -1.8071 0.8473 0.3914,1-1|H 1.5924 -0.8574 -0.4176,0-1',
  'vinylidenesilicon|C2H2Si|10558566|2d|5|4|Si 3.732 0.5|C 2.0 -0.5|C 2.866 0,0-2,1-2|H 1.4631 -0.19,1-1|H 2.0 -1.12,1-1',
  'vinylideneurea|C3H4N2O|20530889|3d|10|9|O -0.8546 -1.3272 0|N -2.1106 0.5729 0|N 0.1736 0.7654 0|C -0.9041 -0.0961 0,0-2,1-1,2-1|C 1.2495 0.2948 0,2-2|C 2.4462 -0.2098 -1.0E-4,4-2|H -2.1522 1.5864 0,1-1|H -2.9923 0.0712 -1.0E-4,1-1|H 2.5915 -1.2835 0.0102,5-1|H 3.3168 0.4354 -0.0111,5-1',
  'vinyloxyethane|C4H8O|8023|3d|13|12|O 0.0129 -0.341 -0.1819|C 1.109 0.5191 0.091,0-1|C 2.3886 -0.2892 0.0635,1-1|C -1.1689 0.3237 -0.1586,0-1|C -2.3416 -0.2126 0.186,3-2|H 1.1711 1.3098 -0.6673,1-1|H 0.9899 0.9802 1.0793,1-1|H 3.2559 0.3441 0.2702,2-1|H 2.3533 -1.0927 0.8065,2-1|H 2.5238 -0.765 -0.9134,2-1|H -1.1036 1.3595 -0.4651,3-1|H -3.2469 0.3838 0.1721,4-1|H -2.4142 -1.2519 0.4866,4-1',
  'vinyloxyethylene|C4H6O|8024|3d|11|10|O 0.0061 -0.343 0|C -1.1671 0.3587 0,0-1|C 1.1628 0.356 0,0-1|C -2.385 -0.1872 0,1-2|C 2.3832 -0.1845 0,2-2|H -1.0583 1.4353 0,1-1|H 1.0569 1.4328 0,2-1|H -3.2709 0.438 1.0E-4,3-1|H -2.5148 -1.2636 1.0E-4,3-1|H 3.2663 0.4446 0,4-1|H 2.5182 -1.2603 0,4-1',
  'vinyloxymethanol|C3H6O2|22002153|3d|11|10|O -0.0152 0.3605 -0.1815|O -2.342 0.2606 0.0698|C -1.1306 -0.4856 0.0839,0-1,1-1|C 1.1533 -0.3242 -0.1614,0-1|C 2.3346 0.1887 0.1892,3-2|H -1.2168 -1.2502 -0.6964,2-1|H -1.0307 -0.9733 1.0613,2-1|H 1.0702 -1.3565 -0.4753,3-1|H -2.4538 0.6398 0.958,1-1|H 3.2292 -0.4236 0.1724,4-1|H 2.4252 1.2243 0.4973,4-1',
  'vinyloxymethylamine|C3H7NO|23189948|3d|12|11|O 0.0074 0.359 -0.1763|N 2.3743 0.2623 0.0651|C 1.1256 -0.4903 0.0865,0-1,1-1|C -1.1633 -0.3225 -0.1633,0-1|C -2.3439 0.1915 0.1879,3-2|H 1.1874 -1.2781 -0.6739,2-1|H 1.0131 -0.9593 1.0713,2-1|H 2.4718 0.7185 -0.841,1-1|H 2.3221 1.0123 0.7532,1-1|H -1.0825 -1.353 -0.4834,3-1|H -3.2402 -0.4181 0.1653,4-1|H -2.4323 1.2254 0.5025,4-1',
  'vinyloxyperoxyethylene|C4H6O3|22136922|3d|13|12|O 0.9852 -0.3319 -0.6821|O -0.9852 -0.332 0.6821|O 0 -1.1581 0,0-1,1-1|C 1.863 0.0663 0.2719,0-1|C -1.8631 0.0663 -0.2718,1-1|C 2.9257 0.8447 0.0566,3-2|C -2.9257 0.8447 -0.0566,4-2|H 1.6571 -0.3074 1.2663,3-1|H -1.6572 -0.3075 -1.2662,4-1|H 3.5867 1.1153 0.8724,5-1|H 3.1504 1.2223 -0.9347,5-1|H -3.5867 1.1152 -0.8723,6-1|H -3.1503 1.2224 0.9346,6-1',
  'vinyloxyurea|C3H6N2O2|22146185|3d|13|12|O 0.8466 0.0519 -0.6139|O -1.4526 1.3204 0.0539|N -0.3206 -0.6661 -0.302,0-1|N -2.5276 -0.691 0.3095|C -1.4264 0.0911 0.017,1-2,2-1,3-1|C 1.8192 -0.2971 0.2673,0-1|C 3.0615 0.1909 0.2683,5-2|H -0.3238 -1.6631 -0.4867,2-1|H 1.5273 -1.0277 1.0117,5-1|H -2.4825 -1.7039 0.2757,3-1|H -3.4161 -0.2745 0.5663,3-1|H 3.7836 -0.1376 1.0073,6-1|H 3.3747 0.9236 -0.467,6-1',
  'vinylperoxyethane|C4H8O2|18000058|3d|14|13|O 0.5801 0.3641 -0.179|O -0.608 -0.4798 -0.1577,0-1|C 1.6689 -0.508 0.0922,0-1|C 2.954 0.2922 0.0891,2-1|C -1.6593 0.3566 0.0371,1-1|C -2.9357 -0.025 0.1183,4-2|H 1.5222 -0.9788 1.0702,2-1|H 1.7099 -1.2872 -0.6765,2-1|H 3.1016 0.781 -0.8796,3-1|H 2.9162 1.0853 0.8432,3-1|H 3.8148 -0.3501 0.2952,3-1|H -1.3924 1.4014 0.1278,4-1|H -3.7216 0.7051 0.2758,5-1|H -3.2137 -1.0693 0.0291,5-1',
  'vinylperoxyethylene|C4H6O2|18698952|3d|12|11|O -0.5756 0.4465 -0.1759|O 0.5756 -0.4468 -0.1759,0-1|C -1.6621 -0.3364 0.0507,0-1|C 1.662 0.3364 0.0505,1-1|C -2.9199 0.1036 0.1253,2-2|C 2.92 -0.1033 0.1253,3-2|H -1.4405 -1.3884 0.1732,2-1|H 1.4402 1.3884 0.1728,3-1|H -3.7362 -0.5859 0.3095,4-1|H -3.1522 1.1556 0.0038,4-1|H 3.736 0.5862 0.3094,5-1|H 3.1524 -1.1554 0.0041,5-1',
  'vinylperoxyperoxyethylene|C4H6O4|20745614|3d|14|13|O -1.3758 -0.6085 -0.4025|O 1.3757 0.6712 -0.2862|O -0.3618 -0.6923 0.6357,0-1|O 0.3614 0.5642 0.75,1-1,2-1|C -2.4293 0.0393 0.1544,0-1|C 2.4293 -0.0662 0.1446,1-1|C -3.5732 0.3202 -0.4732,4-2|C 3.5737 -0.2279 -0.5228,5-2|H -2.2957 0.3211 1.1906,4-1|H 2.2956 -0.5312 1.1125,5-1|H -4.3742 0.837 0.0433,6-1|H -3.726 0.0392 -1.5092,6-1|H 4.3748 -0.8294 -0.1081,7-1|H 3.7268 0.2363 -1.4906,7-1',
  'vinylphosphine|C2H5P|143550|3d|8|7|P -1.4886 -0.193 0|C 0.213 0.502 0,0-1|C 1.2756 -0.309 0,1-2|H 0.367 1.576 -0.0028,1-1|H -2.1135 0.7641 0.834,0-1|H -1.2962 -1.2642 0.9047,0-1|H 2.2772 0.1088 -0.0013,2-1|H 1.1867 -1.3903 0.0011,2-1',
  'vinylphosphonous acid|C2H5O2P|21908807|3d|10|9|P -0.6172 0.0132 0.6161|O -0.7269 1.3973 -0.2132,0-1|O -1.6664 -0.867 -0.2444,0-1|C 0.9382 -0.6221 -0.129,0-1|C 2.0722 0.0786 -0.0294,3-2|H 0.9592 -1.5827 -0.6343,3-1|H 2.9892 -0.3093 -0.4613,4-1|H 2.1267 1.0382 0.4741,4-1|H -1.6008 1.8172 -0.064,1-1|H -2.5821 -0.5468 -0.0983,2-1',
  'vinylsilane|C2H6Si|81714|3d|9|8|Si 1.5078 0.183 0|C -0.1995 -0.4649 0,0-1|C -1.3084 0.2818 0,1-2|H 1.748 1.0157 -1.2062,0-1|H 2.4841 -0.9359 7.0E-4,0-1|H 1.7477 1.0168 1.2056,0-1|H -0.2918 -1.5461 0,1-1|H -2.2843 -0.1927 -1.0E-4,2-1|H -1.2796 1.3666 0,2-1',
  'vinylsilicon|C2H3Si|6327643|2d|6|5|Si 3.732 0.25|C 2.866 -0.25,0-1|C 2.0 0.25,1-2|H 2.866 -0.87,1-1|H 2.0 0.87,2-1|H 1.4631 -0.06,2-1',
  'vinylurea|C3H6N2O|275440|3d|12|11|O -1.3179 -1.2437 3.0E-4|N 0.2754 0.4584 -7.0E-4|N -1.9675 0.9579 5.0E-4|C -1.0186 -0.0504 -5.0E-4,0-2,1-1,2-1|C 1.3975 -0.3158 -1.0E-4,1-1|C 2.6311 0.1936 5.0E-4,4-2|H 0.3944 1.4678 -9.0E-4,1-1|H 1.2502 -1.3903 1.0E-4,4-1|H -1.7043 1.9376 0,2-1|H -2.9594 0.7453 0.0013,2-1|H 3.4949 -0.4624 0.0010,5-1|H 2.8075 1.264 4.0E-4,5-1'
];

buildAMolecule.register( 'otherMoleculesData', otherMoleculesData );
export default otherMoleculesData;