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@BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 5 1 5 5 6 1 6 6 7 1 7 2 8 1 8 8 9 ar 9 9 10 ar 10 8 11 ar 11 11 12 ar 12 12 13 ar 13 10 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 12 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 1 25 23 24 1 26 23 25 1 27 23 26 1 28 26 27 1 29 27 28 1 30 28 29 1 31 28 30 1 32 22 31 ar 33 28 31 1 34 31 32 ar 35 32 33 ar 36 20 33 ar 37 19 34 ar 38 34 35 ar 39 16 35 ar 40 4 36 1 41 4 37 1 42 4 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 7 43 1 48 7 44 1 49 7 45 1 50 9 46 1 51 10 47 1 52 14 48 1 53 15 49 1 54 24 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 25 54 1 59 25 55 1 60 26 56 1 61 26 57 1 62 27 58 1 63 27 59 1 64 29 60 1 65 29 61 1 66 29 62 1 67 30 63 1 68 30 64 1 69 30 65 1 70 34 66 1 71 35 67 1 72 68 1 1 73 68 33 1 74 68 18 1 75 68 11 1 @MOLECULE ***** 68 75 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.2612 -0.3804 -1.0067 O.2 1 UNL1 0.0000 2 C -1.1927 -0.5387 -0.6190 C.2 1 UNL1 0.0000 3 N -1.1525 -0.9227 2.1986 N.am 1 UNL1 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-0.2196 -2.0784 C.ar 1 UNL1 0.0000 23 C -0.7458 -4.3857 -2.0042 C.3 1 UNL1 0.0000 24 C -1.4996 1.0596 0.9150 C.3 1 UNL1 0.0000 25 C 0.4145 1.3041 -2.4622 C.3 1 UNL1 0.0000 26 C -1.5747 0.9627 0.9208 C.3 1 UNL1 0.0000 27 C -2.7969 -0.3124 0.6005 C.3 1 UNL1 0.0000 28 C 2.5887 0.4440 1.9470 C.3 1 UNL1 0.0000 29 C 1.5620 0.9436 2.5737 C.3 1 UNL1 0.0000 30 C -3.0263 -2.5739 0.8983 C.3 1 UNL1 0.0000 31 C -1.0435 0.6849 -2.2260 C.ar 1 UNL1 0.0000 32 N -2.5293 3.4361 0.0938 N.ar 1 UNL1 0.0000 33 N 0.1866 1.9930 2.4367 N.ar 1 UNL1 0.0000 34 C -0.3251 -0.1444 1.1279 C.ar 1 UNL1 0.0000 35 C 0.2000 1.4321 -0.2421 C.ar 1 UNL1 0.0000 36 H -1.7950 0.4892 2.3726 H 1 UNL1 0.0000 37 H -1.0433 -4.2720 2.7160 H 1 UNL1 0.0000 38 H -0.3372 1.0746 3.3826 H 1 UNL1 0.0000 39 H 0.0399 -2.9094 -1.9285 H 1 UNL1 0.0000 40 H -2.3944 -0.4702 2.8462 H 1 UNL1 0.0000 41 H 3.5908 -1.5275 2.7001 H 1 UNL1 0.0000 42 H -2.8581 -1.0084 -1.6592 H 1 UNL1 0.0000 43 H -0.4089 1.5176 -4.4369 H 1 UNL1 0.0000 44 H 2.4694 1.0931 -1.0188 H 1 UNL1 0.0000 45 H 1.4069 -1.9681 0.5204 H 1 UNL1 0.0000 46 H -0.7342 -0.1899 3.3250 H 1 UNL1 0.0000 47 H 0.2599 -3.2903 -3.1900 H 1 UNL1 0.0000 48 H 3.9479 -1.5409 -2.0906 H 1 UNL1 0.0000 49 H -0.2383 1.1804 4.9011 H 1 UNL1 0.0000 50 H -0.9826 -3.0074 1.3430 H 1 UNL1 0.0000 51 H -1.1492 -1.8850 -1.7384 H 1 UNL1 0.0000 52 H -0.7110 3.3161 -1.0404 H 1 UNL1 0.0000 53 H 1.4572 -3.4798 -2.5348 H 1 UNL1 0.0000 54 H -1.1606 2.1448 -1.2398 H 1 UNL1 0.0000 55 H 0.8346 -1.8314 -0.6077 H 1 UNL1 0.0000 56 H 2.9565 0.4394 0.1104 H 1 UNL1 0.0000 57 H 1.3519 -2.7000 -3.6280 H 1 UNL1 0.0000 58 H -1.3567 -1.8157 -3.8157 H 1 UNL1 0.0000 59 H 0.8801 -0.4216 2.6526 H 1 UNL1 0.0000 60 H -2.8749 2.2199 -0.5473 H 1 UNL1 0.0000 61 H 1.1760 0.1696 -3.8839 H 1 UNL1 0.0000 62 H 2.0278 1.8648 -5.0274 H 1 UNL1 0.0000 63 H 0.9379 3.7542 -0.2053 H 1 UNL1 0.0000 64 H 2.8570 -0.6056 -0.5779 H 1 UNL1 0.0000 65 H -2.2479 -2.9774 1.3343 H 1 UNL1 0.0000 66 H -2.3634 1.6673 1.9046 H 1 UNL1 0.0000 67 H 2.8240 1.9612 1.6062 H 1 UNL1 0.0000 68 EU 1.6475 1.4943 -0.1879 Eu 1 UNL1 0.0000 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 5 1 5 5 6 1 6 6 7 1 7 2 8 1 8 8 9 ar 9 9 10 ar 10 8 11 ar 11 11 12 ar 12 12 13 ar 13 10 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 12 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 1 25 23 24 1 26 23 25 1 27 23 26 1 28 26 27 1 29 27 28 1 30 28 29 1 31 28 30 1 32 22 31 ar 33 28 31 1 34 31 32 ar 35 32 33 ar 36 20 33 ar 37 19 34 ar 38 34 35 ar 39 16 35 ar 40 4 36 1 41 4 37 1 42 4 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 7 43 1 48 7 44 1 49 7 45 1 50 9 46 1 51 10 47 1 52 14 48 1 53 15 49 1 54 24 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 25 54 1 59 25 55 1 60 26 56 1 61 26 57 1 62 27 58 1 63 27 59 1 64 29 60 1 65 29 61 1 66 29 62 1 67 30 63 1 68 30 64 1 69 30 65 1 70 34 66 1 71 35 67 1 72 68 1 1 73 68 33 1 74 68 18 1 75 68 11 1 @MOLECULE ***** 68 75 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1057 -0.2436 -0.9910 O.2 1 UNL1 0.0000 2 C -1.3016 0.6040 -0.6211 C.2 1 UNL1 0.0000 3 N -0.8949 -1.5488 3.0219 N.am 1 UNL1 0.0000 4 C -2.6587 -1.8076 2.3835 C.3 1 UNL1 0.0000 5 C 0.3916 -2.2180 3.0922 C.3 1 UNL1 0.0000 6 C 2.9465 -2.4427 2.3725 C.3 1 UNL1 0.0000 7 C -1.6280 -4.1811 0.1552 C.3 1 UNL1 0.0000 8 C -0.5131 2.5502 0.5994 C.ar 1 UNL1 0.0000 9 C 1.2625 0.9297 1.0017 C.ar 1 UNL1 0.0000 10 C -0.4866 -0.4077 -4.2830 C.ar 1 UNL1 0.0000 11 N 0.6203 2.7628 -1.1190 N.ar 1 UNL1 0.0000 12 C 1.6019 2.3392 -2.2791 C.ar 1 UNL1 0.0000 13 C -1.5868 0.2976 -3.7378 C.ar 1 UNL1 0.0000 14 C -0.2617 -2.8028 -0.0414 C.ar 1 UNL1 0.0000 15 C -0.3568 -2.8161 -0.0465 C.ar 1 UNL1 0.0000 16 C 0.2515 -1.2486 -2.6092 C.ar 1 UNL1 0.0000 17 C 2.4878 -1.1371 -1.9106 C.ar 1 UNL1 0.0000 18 N 1.2815 -0.6508 0.5617 N.ar 1 UNL1 0.0000 19 C -0.3813 -0.8868 0.9328 C.ar 1 UNL1 0.0000 20 C -1.2547 -0.8424 1.6475 C.ar 1 UNL1 0.0000 21 N -2.9618 0.8015 -0.5810 N.ar 1 UNL1 0.0000 22 C -1.3182 -0.2196 -2.0784 C.ar 1 UNL1 0.0000 23 C -0.7458 -4.3857 -2.0042 C.3 1 UNL1 0.0000 24 C -1.4996 1.0596 0.9150 C.3 1 UNL1 0.0000 25 C 0.4145 1.3041 -2.4622 C.3 1 UNL1 0.0000 26 C -1.5747 0.9627 0.9208 C.3 1 UNL1 0.0000 27 C -2.7969 -0.3124 0.6005 C.3 1 UNL1 0.0000 28 C 2.5887 0.4440 1.9470 C.3 1 UNL1 0.0000 29 C 1.5620 0.9436 2.5737 C.3 1 UNL1 0.0000 30 C -3.0263 -2.5739 0.8983 C.3 1 UNL1 0.0000 31 C -1.0435 0.6849 -2.2260 C.ar 1 UNL1 0.0000 32 N -2.5293 3.4361 0.0938 N.ar 1 UNL1 0.0000 33 N 0.1866 1.9930 2.4367 N.ar 1 UNL1 0.0000 34 C -0.3251 -0.1444 1.1279 C.ar 1 UNL1 0.0000 35 C 0.2000 1.4321 -0.2421 C.ar 1 UNL1 0.0000 36 H -1.7950 0.4892 2.3726 H 1 UNL1 0.0000 37 H -1.0433 -4.2720 2.7160 H 1 UNL1 0.0000 38 H -0.3372 1.0746 3.3826 H 1 UNL1 0.0000 39 H 0.0399 -2.9094 -1.9285 H 1 UNL1 0.0000 40 H -2.3944 -0.4702 2.8462 H 1 UNL1 0.0000 41 H 3.5908 -1.5275 2.7001 H 1 UNL1 0.0000 42 H -2.8581 -1.0084 -1.6592 H 1 UNL1 0.0000 43 H -0.4089 1.5176 -4.4369 H 1 UNL1 0.0000 44 H 2.4694 1.0931 -1.0188 H 1 UNL1 0.0000 45 H 1.4069 -1.9681 0.5204 H 1 UNL1 0.0000 46 H -0.7342 -0.1899 3.3250 H 1 UNL1 0.0000 47 H 0.2599 -3.2903 -3.1900 H 1 UNL1 0.0000 48 H 3.9479 -1.5409 -2.0906 H 1 UNL1 0.0000 49 H -0.2383 1.1804 4.9011 H 1 UNL1 0.0000 50 H -0.9826 -3.0074 1.3430 H 1 UNL1 0.0000 51 H -1.1492 -1.8850 -1.7384 H 1 UNL1 0.0000 52 H -0.7110 3.3161 -1.0404 H 1 UNL1 0.0000 53 H 1.4572 -3.4798 -2.5348 H 1 UNL1 0.0000 54 H -1.1606 2.1448 -1.2398 H 1 UNL1 0.0000 55 H 0.8346 -1.8314 -0.6077 H 1 UNL1 0.0000 56 H 2.9565 0.4394 0.1104 H 1 UNL1 0.0000 57 H 1.3519 -2.7000 -3.6280 H 1 UNL1 0.0000 58 H -1.3567 -1.8157 -3.8157 H 1 UNL1 0.0000 59 H 0.8801 -0.4216 2.6526 H 1 UNL1 0.0000 60 H -2.8749 2.2199 -0.5473 H 1 UNL1 0.0000 61 H 1.1760 0.1696 -3.8839 H 1 UNL1 0.0000 62 H 2.0278 1.8648 -5.0274 H 1 UNL1 0.0000 63 H 0.9379 3.7542 -0.2053 H 1 UNL1 0.0000 64 H 2.8570 -0.6056 -0.5779 H 1 UNL1 0.0000 65 H -2.2479 -2.9774 1.3343 H 1 UNL1 0.0000 66 H -2.3634 1.6673 1.9046 H 1 UNL1 0.0000 67 H 2.8240 1.9612 1.6062 H 1 UNL1 0.0000 68 EU 1.6475 1.4943 -0.1879 Eu 1 UNL1 0.0000 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 5 1 5 5 6 1 6 6 7 1 7 2 8 1 8 8 9 ar 9 9 10 ar 10 8 11 ar 11 11 12 ar 12 12 13 ar 13 10 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 12 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 1 25 23 24 1 26 23 25 1 27 23 26 1 28 26 27 1 29 27 28 1 30 28 29 1 31 28 30 1 32 22 31 ar 33 28 31 1 34 31 32 ar 35 32 33 ar 36 20 33 ar 37 19 34 ar 38 34 35 ar 39 16 35 ar 40 4 36 1 41 4 37 1 42 4 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 7 43 1 48 7 44 1 49 7 45 1 50 9 46 1 51 10 47 1 52 14 48 1 53 15 49 1 54 24 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 25 54 1 59 25 55 1 60 26 56 1 61 26 57 1 62 27 58 1 63 27 59 1 64 29 60 1 65 29 61 1 66 29 62 1 67 30 63 1 68 30 64 1 69 30 65 1 70 34 66 1 71 35 67 1 72 68 1 1 73 68 33 1 74 68 18 1 75 68 11 1 @MOLECULE ***** 68 75 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1057 -0.2436 -0.9910 O.2 1 UNL1 0.0000 2 C -1.3016 0.6040 -0.6211 C.2 1 UNL1 0.0000 3 N -0.8949 -1.5488 3.0219 N.am 1 UNL1 0.0000 4 C -2.6587 -1.8076 2.3835 C.3 1 UNL1 0.0000 5 C 0.3916 -2.2180 3.0922 C.3 1 UNL1 0.0000 6 C 2.9465 -2.4427 2.3725 C.3 1 UNL1 0.0000 7 C -1.6280 -4.1811 0.1552 C.3 1 UNL1 0.0000 8 C -0.5131 2.5502 0.5994 C.ar 1 UNL1 0.0000 9 C 1.2625 0.9297 1.0017 C.ar 1 UNL1 0.0000 10 C -0.4866 -0.4077 -4.2830 C.ar 1 UNL1 0.0000 11 N 0.6203 2.7628 -1.1190 N.ar 1 UNL1 0.0000 12 C 1.6019 2.3392 -2.2791 C.ar 1 UNL1 0.0000 13 C -1.5868 0.2976 -3.7378 C.ar 1 UNL1 0.0000 14 C -0.2617 -2.8028 -0.0414 C.ar 1 UNL1 0.0000 15 C -0.3568 -2.8161 -0.0465 C.ar 1 UNL1 0.0000 16 C 0.2515 -1.2486 -2.6092 C.ar 1 UNL1 0.0000 17 C 2.4878 -1.1371 -1.9106 C.ar 1 UNL1 0.0000 18 N 1.2815 -0.6508 0.5617 N.ar 1 UNL1 0.0000 19 C -0.3813 -0.8868 0.9328 C.ar 1 UNL1 0.0000 20 C -1.2547 -0.8424 1.6475 C.ar 1 UNL1 0.0000 21 N -2.9618 0.8015 -0.5810 N.ar 1 UNL1 0.0000 22 C -1.3182 -0.2196 -2.0784 C.ar 1 UNL1 0.0000 23 C -0.7458 -4.3857 -2.0042 C.3 1 UNL1 0.0000 24 C -1.4996 1.0596 0.9150 C.3 1 UNL1 0.0000 25 C 0.4145 1.3041 -2.4622 C.3 1 UNL1 0.0000 26 C -1.5747 0.9627 0.9208 C.3 1 UNL1 0.0000 27 C -2.7969 -0.3124 0.6005 C.3 1 UNL1 0.0000 28 C 2.5887 0.4440 1.9470 C.3 1 UNL1 0.0000 29 C 1.5620 0.9436 2.5737 C.3 1 UNL1 0.0000 30 C -3.0263 -2.5739 0.8983 C.3 1 UNL1 0.0000 31 C -1.0435 0.6849 -2.2260 C.ar 1 UNL1 0.0000 32 N -2.5293 3.4361 0.0938 N.ar 1 UNL1 0.0000 33 N 0.1866 1.9930 2.4367 N.ar 1 UNL1 0.0000 34 C -0.3251 -0.1444 1.1279 C.ar 1 UNL1 0.0000 35 C 0.2000 1.4321 -0.2421 C.ar 1 UNL1 0.0000 36 H -1.7950 0.4892 2.3726 H 1 UNL1 0.0000 37 H -1.0433 -4.2720 2.7160 H 1 UNL1 0.0000 38 H -0.3372 1.0746 3.3826 H 1 UNL1 0.0000 39 H 0.0399 -2.9094 -1.9285 H 1 UNL1 0.0000 40 H -2.3944 -0.4702 2.8462 H 1 UNL1 0.0000 41 H 3.5908 -1.5275 2.7001 H 1 UNL1 0.0000 42 H -2.8581 -1.0084 -1.6592 H 1 UNL1 0.0000 43 H -0.4089 1.5176 -4.4369 H 1 UNL1 0.0000 44 H 2.4694 1.0931 -1.0188 H 1 UNL1 0.0000 45 H 1.4069 -1.9681 0.5204 H 1 UNL1 0.0000 46 H -0.7342 -0.1899 3.3250 H 1 UNL1 0.0000 47 H 0.2599 -3.2903 -3.1900 H 1 UNL1 0.0000 48 H 3.9479 -1.5409 -2.0906 H 1 UNL1 0.0000 49 H -0.2383 1.1804 4.9011 H 1 UNL1 0.0000 50 H -0.9826 -3.0074 1.3430 H 1 UNL1 0.0000 51 H -1.1492 -1.8850 -1.7384 H 1 UNL1 0.0000 52 H -0.7110 3.3161 -1.0404 H 1 UNL1 0.0000 53 H 1.4572 -3.4798 -2.5348 H 1 UNL1 0.0000 54 H -1.1606 2.1448 -1.2398 H 1 UNL1 0.0000 55 H 0.8346 -1.8314 -0.6077 H 1 UNL1 0.0000 56 H 2.9565 0.4394 0.1104 H 1 UNL1 0.0000 57 H 1.3519 -2.7000 -3.6280 H 1 UNL1 0.0000 58 H -1.3567 -1.8157 -3.8157 H 1 UNL1 0.0000 59 H 0.8801 -0.4216 2.6526 H 1 UNL1 0.0000 60 H -2.8749 2.2199 -0.5473 H 1 UNL1 0.0000 61 H 1.1760 0.1696 -3.8839 H 1 UNL1 0.0000 62 H 2.0278 1.8648 -5.0274 H 1 UNL1 0.0000 63 H 0.9379 3.7542 -0.2053 H 1 UNL1 0.0000 64 H 2.8570 -0.6056 -0.5779 H 1 UNL1 0.0000 65 H -2.2479 -2.9774 1.3343 H 1 UNL1 0.0000 66 H -2.3634 1.6673 1.9046 H 1 UNL1 0.0000 67 H 2.8240 1.9612 1.6062 H 1 UNL1 0.0000 68 EU 1.6475 1.4943 -0.1879 Eu 1 UNL1 0.0000 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 5 1 5 5 6 1 6 6 7 1 7 2 8 1 8 8 9 ar 9 9 10 ar 10 8 11 ar 11 11 12 ar 12 12 13 ar 13 10 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 12 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 1 25 23 24 1 26 23 25 1 27 23 26 1 28 26 27 1 29 27 28 1 30 28 29 1 31 28 30 1 32 22 31 ar 33 28 31 1 34 31 32 ar 35 32 33 ar 36 20 33 ar 37 19 34 ar 38 34 35 ar 39 16 35 ar 40 4 36 1 41 4 37 1 42 4 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 7 43 1 48 7 44 1 49 7 45 1 50 9 46 1 51 10 47 1 52 14 48 1 53 15 49 1 54 24 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 25 54 1 59 25 55 1 60 26 56 1 61 26 57 1 62 27 58 1 63 27 59 1 64 29 60 1 65 29 61 1 66 29 62 1 67 30 63 1 68 30 64 1 69 30 65 1 70 34 66 1 71 35 67 1 72 68 1 1 73 68 33 1 74 68 18 1 75 68 11 1 @MOLECULE ***** 68 75 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1057 -0.2436 -0.9910 O.2 1 UNL1 0.0000 2 C -1.3016 0.6040 -0.6211 C.2 1 UNL1 0.0000 3 N -0.8949 -1.5488 3.0219 N.am 1 UNL1 0.0000 4 C -2.6587 -1.8076 2.3835 C.3 1 UNL1 0.0000 5 C 0.3916 -2.2180 3.0922 C.3 1 UNL1 0.0000 6 C 2.9465 -2.4427 2.3725 C.3 1 UNL1 0.0000 7 C -1.6280 -4.1811 0.1552 C.3 1 UNL1 0.0000 8 C -0.5131 2.5502 0.5994 C.ar 1 UNL1 0.0000 9 C 1.2625 0.9297 1.0017 C.ar 1 UNL1 0.0000 10 C -0.4866 -0.4077 -4.2830 C.ar 1 UNL1 0.0000 11 N 0.6203 2.7628 -1.1190 N.ar 1 UNL1 0.0000 12 C 1.6019 2.3392 -2.2791 C.ar 1 UNL1 0.0000 13 C -1.5868 0.2976 -3.7378 C.ar 1 UNL1 0.0000 14 C -0.2617 -2.8028 -0.0414 C.ar 1 UNL1 0.0000 15 C -0.3568 -2.8161 -0.0465 C.ar 1 UNL1 0.0000 16 C 0.2515 -1.2486 -2.6092 C.ar 1 UNL1 0.0000 17 C 2.4878 -1.1371 -1.9106 C.ar 1 UNL1 0.0000 18 N 1.2815 -0.6508 0.5617 N.ar 1 UNL1 0.0000 19 C -0.3813 -0.8868 0.9328 C.ar 1 UNL1 0.0000 20 C -1.2547 -0.8424 1.6475 C.ar 1 UNL1 0.0000 21 N -2.9618 0.8015 -0.5810 N.ar 1 UNL1 0.0000 22 C -1.3182 -0.2196 -2.0784 C.ar 1 UNL1 0.0000 23 C -0.7458 -4.3857 -2.0042 C.3 1 UNL1 0.0000 24 C -1.4996 1.0596 0.9150 C.3 1 UNL1 0.0000 25 C 0.4145 1.3041 -2.4622 C.3 1 UNL1 0.0000 26 C -1.5747 0.9627 0.9208 C.3 1 UNL1 0.0000 27 C -2.7969 -0.3124 0.6005 C.3 1 UNL1 0.0000 28 C 2.5887 0.4440 1.9470 C.3 1 UNL1 0.0000 29 C 1.5620 0.9436 2.5737 C.3 1 UNL1 0.0000 30 C -3.0263 -2.5739 0.8983 C.3 1 UNL1 0.0000 31 C -1.0435 0.6849 -2.2260 C.ar 1 UNL1 0.0000 32 N -2.5293 3.4361 0.0938 N.ar 1 UNL1 0.0000 33 N 0.1866 1.9930 2.4367 N.ar 1 UNL1 0.0000 34 C -0.3251 -0.1444 1.1279 C.ar 1 UNL1 0.0000 35 C 0.2000 1.4321 -0.2421 C.ar 1 UNL1 0.0000 36 H -1.7950 0.4892 2.3726 H 1 UNL1 0.0000 37 H -1.0433 -4.2720 2.7160 H 1 UNL1 0.0000 38 H -0.3372 1.0746 3.3826 H 1 UNL1 0.0000 39 H 0.0399 -2.9094 -1.9285 H 1 UNL1 0.0000 40 H -2.3944 -0.4702 2.8462 H 1 UNL1 0.0000 41 H 3.5908 -1.5275 2.7001 H 1 UNL1 0.0000 42 H -2.8581 -1.0084 -1.6592 H 1 UNL1 0.0000 43 H -0.4089 1.5176 -4.4369 H 1 UNL1 0.0000 44 H 2.4694 1.0931 -1.0188 H 1 UNL1 0.0000 45 H 1.4069 -1.9681 0.5204 H 1 UNL1 0.0000 46 H -0.7342 -0.1899 3.3250 H 1 UNL1 0.0000 47 H 0.2599 -3.2903 -3.1900 H 1 UNL1 0.0000 48 H 3.9479 -1.5409 -2.0906 H 1 UNL1 0.0000 49 H -0.2383 1.1804 4.9011 H 1 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44 H -2.5824 -3.1362 -3.9696 H 1 UNL1 0.0000 45 H -1.4547 -2.1495 -4.9712 H 1 UNL1 0.0000 46 H -0.4369 2.2253 -5.1653 H 1 UNL1 0.0000 47 H 2.0360 2.3128 -5.4903 H 1 UNL1 0.0000 48 H 4.4314 2.1020 -4.4267 H 1 UNL1 0.0000 49 H 5.8027 1.6469 -2.3909 H 1 UNL1 0.0000 50 H 1.4950 -2.4206 6.0008 H 1 UNL1 0.0000 51 H 0.8919 -4.1031 5.7449 H 1 UNL1 0.0000 52 H -0.2354 -2.6960 5.7031 H 1 UNL1 0.0000 53 H 2.7670 -3.2395 2.5752 H 1 UNL1 0.0000 54 H 2.6751 -4.4001 3.9467 H 1 UNL1 0.0000 55 H 3.2240 -2.7058 4.2328 H 1 UNL1 0.0000 56 H 0.4033 -3.8798 2.0386 H 1 UNL1 0.0000 57 H 0.4033 -3.8798 2.0386 H 1 UNL1 0.0000 58 H -1.6334 -3.5568 4.3415 H 1 UNL1 0.0000 59 H -2.0089 -4.2090 2.7401 H 1 UNL1 0.0000 60 H -3.2389 -0.5606 2.7819 H 1 UNL1 0.0000 61 H -3.1011 -1.5232 4.2986 H 1 UNL1 0.0000 62 H -3.8063 -2.2593 2.8023 H 1 UNL1 0.0000 63 H -1.8881 -1.0780 0.7636 H 1 UNL1 0.0000 64 H -0.6243 -2.3123 0.7693 H 1 UNL1 0.0000 65 H -2.3587 -2.7962 0.7781 H 1 UNL1 0.0000 66 H 4.5389 0.4383 2.2153 H 1 UNL1 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0.0000 2 C -1.7504 1.7351 -2.6180 C.2 1 UNL1 0.0000 3 N -2.8211 1.5062 -3.4469 N.am 1 UNL1 0.0000 4 C -4.1547 1.5490 -2.8402 C.3 1 UNL1 0.0000 5 C -2.6341 0.4313 -4.4325 C.3 1 UNL1 0.0000 6 C -2.6945 -0.9505 -3.7122 C.3 1 UNL1 0.0000 7 C -2.4627 -2.1329 -4.6424 C.3 1 UNL1 0.0000 8 C -0.2933 1.8960 -3.0708 C.ar 1 UNL1 0.0000 9 C 0.2340 2.1520 -4.3591 C.ar 1 UNL1 0.0000 10 C 1.6545 2.2097 -4.5298 C.ar 1 UNL1 0.0000 11 N 0.6036 1.7531 -2.0971 N.ar 1 UNL1 0.0000 12 C 1.9398 1.7645 -2.1966 C.ar 1 UNL1 0.0000 13 C 2.5294 1.9984 -3.4326 C.ar 1 UNL1 0.0000 14 C 3.9455 1.9844 -3.4929 C.ar 1 UNL1 0.0000 15 C 4.7212 1.7076 -2.3267 C.ar 1 UNL1 0.0000 16 C 4.0868 1.4358 -1.0909 C.ar 1 UNL1 0.0000 17 C 2.6995 1.4905 -1.0572 C.ar 1 UNL1 0.0000 18 N 2.0447 1.2090 0.0803 N.ar 1 UNL1 0.0000 19 C 2.6046 0.8117 1.2374 C.ar 1 UNL1 0.0000 20 C 1.6020 0.3476 2.2451 C.ar 1 UNL1 0.0000 21 N 1.8489 -0.7002 3.0784 N.ar 1 UNL1 0.0000 22 C 0.7990 -1.5013 3.4820 C.ar 1 UNL1 0.0000 23 C 1.0691 -2.9216 3.9702 C.3 1 UNL1 0.0000 24 C 0.8186 -3.0006 5.4877 C.3 1 UNL1 0.0000 25 C 2.5324 -3.3407 3.7010 C.3 1 UNL1 0.0000 26 C 0.1391 -3.9120 3.2114 C.3 1 UNL1 0.0000 27 C -1.3428 -3.5322 3.3886 C.3 1 UNL1 0.0000 28 C -1.6463 -2.1207 2.8367 C.3 1 UNL1 0.0000 29 C -3.0197 -1.6251 3.3221 C.3 1 UNL1 0.0000 30 C -1.7158 -2.1985 1.2694 C.3 1 UNL1 0.0000 31 C -0.5347 -1.1172 3.1318 C.ar 1 UNL1 0.0000 32 N -0.7279 0.0494 2.5140 N.ar 1 UNL1 0.0000 33 N 0.3058 0.6308 1.9713 N.ar 1 UNL1 0.0000 34 C 4.0108 0.7318 1.2820 C.ar 1 UNL1 0.0000 35 C 4.7568 1.0731 0.1131 C.ar 1 UNL1 0.0000 36 H -4.3000 2.5133 -2.3076 H 1 UNL1 0.0000 37 H -4.9447 1.4641 -3.6142 H 1 UNL1 0.0000 38 H -4.2894 0.7311 -2.0974 H 1 UNL1 0.0000 39 H -3.4365 0.4739 -5.1986 H 1 UNL1 0.0000 40 H -1.6690 0.5093 -4.9584 H 1 UNL1 0.0000 41 H -1.9274 -0.9948 -2.9072 H 1 UNL1 0.0000 42 H -3.6912 -1.0954 -3.2421 H 1 UNL1 0.0000 43 H -3.2301 -2.1527 -5.4432 H 1 UNL1 0.0000 44 H -2.5391 -3.0769 -4.0573 H 1 UNL1 0.0000 45 H -1.4483 -2.0775 -5.0879 H 1 UNL1 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0.0000 4 C -4.1553 1.5968 -2.9065 C.3 1 UNL1 0.0000 5 C -2.6291 0.4854 -4.4973 C.3 1 UNL1 0.0000 6 C -2.6709 -0.9008 -3.7834 C.3 1 UNL1 0.0000 7 C -2.4473 -2.0794 -4.7219 C.3 1 UNL1 0.0000 8 C -0.2919 1.9250 -3.1044 C.ar 1 UNL1 0.0000 9 C 0.2401 2.2001 -4.3862 C.ar 1 UNL1 0.0000 10 C 1.6612 2.2575 -4.5498 C.ar 1 UNL1 0.0000 11 N 0.5968 1.7640 -2.1248 N.ar 1 UNL1 0.0000 12 C 1.9364 1.7809 -2.2253 C.ar 1 UNL1 0.0000 13 C 2.5311 2.0309 -3.4492 C.ar 1 UNL1 0.0000 14 C 3.9455 2.0178 -3.5047 C.ar 1 UNL1 0.0000 15 C 4.7149 1.7257 -2.3390 C.ar 1 UNL1 0.0000 16 C 4.0764 1.4380 -1.1107 C.ar 1 UNL1 0.0000 17 C 2.6883 1.4887 -1.0821 C.ar 1 UNL1 0.0000 18 N 2.0274 1.1938 0.0491 N.ar 1 UNL1 0.0000 19 C 2.5857 0.7768 1.2021 C.ar 1 UNL1 0.0000 20 C 1.5841 0.3011 2.2017 C.ar 1 UNL1 0.0000 21 N 1.8403 -0.7246 3.0582 N.ar 1 UNL1 0.0000 22 C 0.7976 -1.5225 3.4866 C.ar 1 UNL1 0.0000 23 C 1.0812 -2.9250 4.0135 C.3 1 UNL1 0.0000 24 C 0.8521 -2.9613 5.5365 C.3 1 UNL1 0.0000 25 C 2.5432 -3.3441 3.7371 C.3 1 UNL1 0.0000 26 C 0.1468 -3.9402 3.2939 C.3 1 UNL1 0.0000 27 C -1.3353 -3.5662 3.4861 C.3 1 UNL1 0.0000 28 C -1.6609 -2.1730 2.9027 C.3 1 UNL1 0.0000 29 C -3.0149 -1.6622 3.4260 C.3 1 UNL1 0.0000 30 C -1.7888 -2.3013 1.3432 C.3 1 UNL1 0.0000 31 C -0.5389 -1.1615 3.1257 C.ar 1 UNL1 0.0000 32 N -0.7423 -0.0168 2.4682 N.ar 1 UNL1 0.0000 33 N 0.2866 0.5695 1.9190 N.ar 1 UNL1 0.0000 34 C 3.9921 0.7036 1.2505 C.ar 1 UNL1 0.0000 35 C 4.7416 1.0600 0.0878 C.ar 1 UNL1 0.0000 36 H -4.2945 2.5522 -2.3560 H 1 UNL1 0.0000 37 H -4.9413 1.5363 -3.6876 H 1 UNL1 0.0000 38 H -4.3040 0.7667 -2.1803 H 1 UNL1 0.0000 39 H -3.4366 0.5247 -5.2587 H 1 UNL1 0.0000 40 H -1.6685 0.5746 -5.0299 H 1 UNL1 0.0000 41 H -1.8905 -0.9444 -2.9907 H 1 UNL1 0.0000 42 H -3.6583 -1.0532 -3.2976 H 1 UNL1 0.0000 43 H -3.2296 -2.1017 -5.5066 H 1 UNL1 0.0000 44 H -2.5059 -3.0250 -4.1364 H 1 UNL1 0.0000 45 H -1.4415 -2.0152 -5.1841 H 1 UNL1 0.0000 46 H -0.4049 2.3610 -5.2373 H 1 UNL1 0.0000 47 H 2.0723 2.4527 -5.5314 H 1 UNL1 0.0000 48 H 4.4509 2.2071 -4.4434 H 1 UNL1 0.0000 49 H 5.7953 1.6965 -2.4094 H 1 UNL1 0.0000 50 H 1.5775 -2.2986 6.0516 H 1 UNL1 0.0000 51 H 0.9860 -3.9986 5.9145 H 1 UNL1 0.0000 52 H -0.1571 -2.6061 5.8231 H 1 UNL1 0.0000 53 H 2.7629 -3.3042 2.6468 H 1 UNL1 0.0000 54 H 2.7236 -4.3833 4.0864 H 1 UNL1 0.0000 55 H 3.2560 -2.6691 4.2574 H 1 UNL1 0.0000 56 H 0.3855 -3.9881 2.2074 H 1 UNL1 0.0000 57 H 0.3855 -3.9881 2.2074 H 1 UNL1 0.0000 58 H -1.5667 -3.5844 4.5643 H 1 UNL1 0.0000 59 H -1.9977 -4.3327 3.0256 H 1 UNL1 0.0000 60 H -3.2678 -0.6778 2.9707 H 1 UNL1 0.0000 61 H -2.9925 -1.5427 4.5271 H 1 UNL1 0.0000 62 H -3.8245 -2.3731 3.1509 H 1 UNL1 0.0000 63 H -2.0880 -1.3360 0.8722 H 1 UNL1 0.0000 64 H -0.8250 -2.5789 0.8646 H 1 UNL1 0.0000 65 H -2.5543 -3.0460 1.0471 H 1 UNL1 0.0000 66 H 4.4969 0.3598 2.1450 H 1 UNL1 0.0000 67 H 5.8211 0.9978 0.1131 H 1 UNL1 0.0000 68 EU -0.2279 1.2656 -0.1565 Eu 1 UNL1 0.0000 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 5 1 5 5 6 1 6 6 7 1 7 2 8 1 8 8 9 ar 9 9 10 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UNL1 0.0000 6 C -2.6489 -0.8529 -3.8633 C.3 1 UNL1 0.0000 7 C -2.4309 -2.0230 -4.8110 C.3 1 UNL1 0.0000 8 C -0.2900 1.9478 -3.1458 C.ar 1 UNL1 0.0000 9 C 0.2514 2.2482 -4.4171 C.ar 1 UNL1 0.0000 10 C 1.6729 2.3071 -4.5725 C.ar 1 UNL1 0.0000 11 N 0.5943 1.7688 -2.1625 N.ar 1 UNL1 0.0000 12 C 1.9342 1.7861 -2.2558 C.ar 1 UNL1 0.0000 13 C 2.5354 2.0601 -3.4703 C.ar 1 UNL1 0.0000 14 C 3.9506 2.0523 -3.5201 C.ar 1 UNL1 0.0000 15 C 4.7150 1.7457 -2.3558 C.ar 1 UNL1 0.0000 16 C 4.0700 1.4363 -1.1344 C.ar 1 UNL1 0.0000 17 C 2.6812 1.4790 -1.1140 C.ar 1 UNL1 0.0000 18 N 2.0135 1.1589 0.0084 N.ar 1 UNL1 0.0000 19 C 2.5681 0.7337 1.1575 C.ar 1 UNL1 0.0000 20 C 1.5655 0.2436 2.1508 C.ar 1 UNL1 0.0000 21 N 1.8310 -0.7584 3.0315 N.ar 1 UNL1 0.0000 22 C 0.7977 -1.5465 3.4860 C.ar 1 UNL1 0.0000 23 C 1.0943 -2.9298 4.0608 C.3 1 UNL1 0.0000 24 C 0.8889 -2.9168 5.5864 C.3 1 UNL1 0.0000 25 C 2.5545 -3.3515 3.7754 C.3 1 UNL1 0.0000 26 C 0.1550 -3.9726 3.3831 C.3 1 UNL1 0.0000 27 C -1.3242 -3.6013 3.5922 C.3 1 UNL1 0.0000 28 C -1.6732 -2.2285 2.9730 C.3 1 UNL1 0.0000 29 C -3.0039 -1.6968 3.5330 C.3 1 UNL1 0.0000 30 C -1.8609 -2.4120 1.4264 C.3 1 UNL1 0.0000 31 C -0.5449 -1.2117 3.1167 C.ar 1 UNL1 0.0000 32 N -0.7557 -0.0935 2.4188 N.ar 1 UNL1 0.0000 33 N 0.2673 0.4973 1.8614 N.ar 1 UNL1 0.0000 34 C 3.9739 0.6672 1.2141 C.ar 1 UNL1 0.0000 35 C 4.7275 1.0469 0.0631 C.ar 1 UNL1 0.0000 36 H -4.2842 2.5885 -2.4104 H 1 UNL1 0.0000 37 H -4.9307 1.6035 -3.7645 H 1 UNL1 0.0000 38 H -4.3118 0.8004 -2.2665 H 1 UNL1 0.0000 39 H -3.4311 0.5805 -5.3254 H 1 UNL1 0.0000 40 H -1.6620 0.6391 -5.1049 H 1 UNL1 0.0000 41 H -1.8592 -0.8989 -3.0807 H 1 UNL1 0.0000 42 H -3.6294 -1.0128 -3.3663 H 1 UNL1 0.0000 43 H -3.2250 -2.0467 -5.5848 H 1 UNL1 0.0000 44 H -2.4759 -2.9721 -4.2304 H 1 UNL1 0.0000 45 H -1.4327 -1.9507 -5.2884 H 1 UNL1 0.0000 46 H -0.3890 2.4287 -5.2686 H 1 UNL1 0.0000 47 H 2.0895 2.5233 -5.5474 H 1 UNL1 0.0000 48 H 4.4601 2.2591 -4.4519 H 1 UNL1 0.0000 49 H 5.7947 1.7208 -2.4187 H 1 UNL1 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***** 68 75 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0893 1.1984 -2.1913 O.2 1 UNL1 0.0000 2 C -1.8257 1.7031 -3.2893 C.2 1 UNL1 0.0000 3 N -2.8500 1.8023 -4.1998 N.am 1 UNL1 0.0000 4 C -4.2122 1.6848 -3.6846 C.3 1 UNL1 0.0000 5 C -2.6244 1.1718 -5.5043 C.3 1 UNL1 0.0000 6 C -2.5768 -0.3679 -5.3168 C.3 1 UNL1 0.0000 7 C -2.3865 -1.1274 -6.6196 C.3 1 UNL1 0.0000 8 C -0.3693 2.0037 -3.5750 C.ar 1 UNL1 0.0000 9 C 0.2053 2.6673 -4.6889 C.ar 1 UNL1 0.0000 10 C 1.6138 2.8480 -4.7416 C.ar 1 UNL1 0.0000 11 N 0.4662 1.6213 -2.6048 N.ar 1 UNL1 0.0000 12 C 1.8047 1.7646 -2.6153 C.ar 1 UNL1 0.0000 13 C 2.4348 2.3831 -3.6897 C.ar 1 UNL1 0.0000 14 C 3.8408 2.5106 -3.6557 C.ar 1 UNL1 0.0000 15 C 4.5792 2.0102 -2.5503 C.ar 1 UNL1 0.0000 16 C 3.9132 1.3807 -1.4742 C.ar 1 UNL1 0.0000 17 C 2.5246 1.2775 -1.5313 C.ar 1 UNL1 0.0000 18 N 1.8416 0.6829 -0.5342 N.ar 1 UNL1 0.0000 19 C 2.4091 0.1348 0.5581 C.ar 1 UNL1 0.0000 20 C 1.4599 -0.5243 1.4909 C.ar 1 UNL1 0.0000 21 N 1.8493 -1.2831 2.5468 N.ar 1 UNL1 0.0000 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-0.5811 N.ar 1 UNL1 0.0000 19 C 2.3483 -0.0534 0.5039 C.ar 1 UNL1 0.0000 20 C 1.4136 -0.7302 1.4302 C.ar 1 UNL1 0.0000 21 N 1.8282 -1.4312 2.5138 N.ar 1 UNL1 0.0000 22 C 0.9337 -2.1151 3.2864 C.ar 1 UNL1 0.0000 23 C 1.4544 -2.9991 4.4124 C.3 1 UNL1 0.0000 24 C 1.8914 -2.0983 5.5865 C.3 1 UNL1 0.0000 25 C 2.6827 -3.8015 3.9270 C.3 1 UNL1 0.0000 26 C 0.3746 -4.0327 4.8487 C.3 1 UNL1 0.0000 27 C -0.9796 -3.3673 5.0737 C.3 1 UNL1 0.0000 28 C -1.5358 -2.7457 3.7632 C.3 1 UNL1 0.0000 29 C -2.6589 -1.7603 4.1507 C.3 1 UNL1 0.0000 30 C -2.1335 -3.8339 2.8416 C.3 1 UNL1 0.0000 31 C -0.4492 -2.0234 2.9775 C.ar 1 UNL1 0.0000 32 N -0.8162 -1.3020 1.8873 N.ar 1 UNL1 0.0000 33 N 0.0864 -0.6933 1.1281 N.ar 1 UNL1 0.0000 34 C 3.7464 0.0344 0.6484 C.ar 1 UNL1 0.0000 35 C 4.5002 0.7092 -0.3448 C.ar 1 UNL1 0.0000 36 H -4.4428 2.0987 -2.8648 H 1 UNL1 0.0000 37 H -5.0055 1.8166 -4.5344 H 1 UNL1 0.0000 38 H -4.4137 0.4213 -3.5395 H 1 UNL1 0.0000 39 H -3.5068 1.7217 -6.2964 H 1 UNL1 0.0000 40 H -1.7617 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30 65 1 70 34 66 1 71 35 67 1 72 68 1 1 73 68 33 1 74 68 18 1 75 68 11 1 @MOLECULE ***** 68 75 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1346 1.0064 -2.2875 O.2 1 UNL1 0.0000 2 C -1.8713 1.5633 -3.3623 C.2 1 UNL1 0.0000 3 N -2.9024 1.7167 -4.2664 N.am 1 UNL1 0.0000 4 C -4.2594 1.4710 -3.7839 C.3 1 UNL1 0.0000 5 C -2.6735 1.3753 -5.6731 C.3 1 UNL1 0.0000 6 C -2.5596 -0.1597 -5.8055 C.3 1 UNL1 0.0000 7 C -2.3264 -0.6100 -7.2404 C.3 1 UNL1 0.0000 8 C -0.4125 1.9069 -3.6072 C.ar 1 UNL1 0.0000 9 C 0.1778 2.6581 -4.6585 C.ar 1 UNL1 0.0000 10 C 1.5803 2.8605 -4.6760 C.ar 1 UNL1 0.0000 11 N 0.4123 1.4806 -2.6370 N.ar 1 UNL1 0.0000 12 C 1.7497 1.6530 -2.6186 C.ar 1 UNL1 0.0000 13 C 2.3871 2.3415 -3.6452 C.ar 1 UNL1 0.0000 14 C 3.7892 2.4962 -3.5850 C.ar 1 UNL1 0.0000 15 C 4.5204 1.9557 -2.4979 C.ar 1 UNL1 0.0000 16 C 3.8503 1.2662 -1.4647 C.ar 1 UNL1 0.0000 17 C 2.4633 1.1337 -1.5478 C.ar 1 UNL1 0.0000 18 N 1.7775 0.4926 -0.5828 N.ar 1 UNL1 0.0000 19 C 2.3456 -0.0670 0.5016 C.ar 1 UNL1 0.0000 20 C 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***** 68 75 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1505 0.7876 -2.3105 O.2 1 UNL1 0.0000 2 C -1.9086 1.3296 -3.3971 C.2 1 UNL1 0.0000 3 N -2.9721 1.4505 -4.2741 N.am 1 UNL1 0.0000 4 C -4.3256 1.2752 -3.7481 C.3 1 UNL1 0.0000 5 C -2.8260 1.5023 -5.7251 C.3 1 UNL1 0.0000 6 C -2.3346 0.1135 -6.1815 C.3 1 UNL1 0.0000 7 C -2.2496 -0.0357 -7.6921 C.3 1 UNL1 0.0000 8 C -0.4453 1.6921 -3.6536 C.ar 1 UNL1 0.0000 9 C 0.1554 2.4138 -4.7231 C.ar 1 UNL1 0.0000 10 C 1.5521 2.6539 -4.7206 C.ar 1 UNL1 0.0000 11 N 0.3829 1.3028 -2.6652 N.ar 1 UNL1 0.0000 12 C 1.7191 1.5005 -2.6359 C.ar 1 UNL1 0.0000 13 C 2.3545 2.1838 -3.6673 C.ar 1 UNL1 0.0000 14 C 3.7521 2.3756 -3.5935 C.ar 1 UNL1 0.0000 15 C 4.4844 1.8680 -2.4923 C.ar 1 UNL1 0.0000 16 C 3.8201 1.1761 -1.4580 C.ar 1 UNL1 0.0000 17 C 2.4355 1.0136 -1.5511 C.ar 1 UNL1 0.0000 18 N 1.7570 0.3736 -0.5815 N.ar 1 UNL1 0.0000 19 C 2.3294 -0.1598 0.5139 C.ar 1 UNL1 0.0000 20 C 1.4038 -0.8349 1.4475 C.ar 1 UNL1 0.0000 21 N 1.8301 -1.4951 2.5477 N.ar 1 UNL1 0.0000 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24 C 1.9939 -1.9968 5.6118 C.3 1 UNL1 0.0000 25 C 2.6821 -3.8422 4.0596 C.3 1 UNL1 0.0000 26 C 0.4116 -3.9457 5.0901 C.3 1 UNL1 0.0000 27 C -0.9323 -3.2481 5.2673 C.3 1 UNL1 0.0000 28 C -1.5073 -2.7646 3.9066 C.3 1 UNL1 0.0000 29 C -2.6408 -1.7614 4.2111 C.3 1 UNL1 0.0000 30 C -2.0990 -3.9400 3.0950 C.3 1 UNL1 0.0000 31 C -0.4345 -2.0963 3.0567 C.ar 1 UNL1 0.0000 32 N -0.8149 -1.4322 1.9336 N.ar 1 UNL1 0.0000 33 N 0.0755 -0.8377 1.1497 N.ar 1 UNL1 0.0000 34 C 3.7200 -0.0414 0.6707 C.ar 1 UNL1 0.0000 35 C 4.4637 0.6354 -0.3274 C.ar 1 UNL1 0.0000 36 H -4.5476 2.0463 -2.9972 H 1 UNL1 0.0000 37 H -5.1224 1.3027 -4.5201 H 1 UNL1 0.0000 38 H -4.4357 0.2540 -3.2453 H 1 UNL1 0.0000 39 H -3.8413 1.6297 -6.2036 H 1 UNL1 0.0000 40 H -2.3030 2.4044 -6.0448 H 1 UNL1 0.0000 41 H -1.2734 -0.0184 -5.8013 H 1 UNL1 0.0000 42 H -2.9589 -0.6426 -5.8557 H 1 UNL1 0.0000 43 H -3.2302 0.2131 -8.1762 H 1 UNL1 0.0000 44 H -1.8720 -0.9586 -8.0112 H 1 UNL1 0.0000 45 H -1.5128 0.8083 -8.1451 H 1 UNL1 0.0000 46 H 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24 C 2.0096 -1.7142 5.7627 C.3 1 UNL1 0.0000 25 C 2.7792 -3.6868 4.4211 C.3 1 UNL1 0.0000 26 C 0.5082 -3.7683 5.4522 C.3 1 UNL1 0.0000 27 C -0.8605 -3.1057 5.5539 C.3 1 UNL1 0.0000 28 C -1.4497 -2.7923 4.1489 C.3 1 UNL1 0.0000 29 C -2.6157 -1.8002 4.3506 C.3 1 UNL1 0.0000 30 C -2.0009 -4.0677 3.4741 C.3 1 UNL1 0.0000 31 C -0.3997 -2.1836 3.2264 C.ar 1 UNL1 0.0000 32 N -0.8000 -1.6463 2.0410 N.ar 1 UNL1 0.0000 33 N 0.0711 -1.0831 1.2081 N.ar 1 UNL1 0.0000 34 C 3.6880 -0.1977 0.6967 C.ar 1 UNL1 0.0000 35 C 4.4217 0.4371 -0.3333 C.ar 1 UNL1 0.0000 36 H -4.6083 1.2400 -2.9224 H 1 UNL1 0.0000 37 H -5.1679 0.7962 -4.5656 H 1 UNL1 0.0000 38 H -4.3853 -0.4467 -3.5463 H 1 UNL1 0.0000 39 H -3.9601 1.6775 -6.1048 H 1 UNL1 0.0000 40 H -2.4740 2.4946 -5.6939 H 1 UNL1 0.0000 41 H -1.2875 0.1583 -6.2533 H 1 UNL1 0.0000 42 H -2.9209 -0.4813 -6.5783 H 1 UNL1 0.0000 43 H -3.2156 1.1745 -8.4335 H 1 UNL1 0.0000 44 H -1.7535 0.1453 -8.6744 H 1 UNL1 0.0000 45 H -1.5670 1.8439 -8.0914 H 1 UNL1 0.0000 46 H 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@BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 5 1 5 5 6 1 6 6 7 1 7 2 8 1 8 8 9 ar 9 9 10 ar 10 8 11 ar 11 11 12 ar 12 12 13 ar 13 10 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 12 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 1 25 23 24 1 26 23 25 1 27 23 26 1 28 26 27 1 29 27 28 1 30 28 29 1 31 28 30 1 32 22 31 ar 33 28 31 1 34 31 32 ar 35 32 33 ar 36 20 33 ar 37 19 34 ar 38 34 35 ar 39 16 35 ar 40 4 36 1 41 4 37 1 42 4 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 7 43 1 48 7 44 1 49 7 45 1 50 9 46 1 51 10 47 1 52 14 48 1 53 15 49 1 54 24 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 25 54 1 59 25 55 1 60 26 56 1 61 26 57 1 62 27 58 1 63 27 59 1 64 29 60 1 65 29 61 1 66 29 62 1 67 30 63 1 68 30 64 1 69 30 65 1 70 34 66 1 71 35 67 1 72 68 1 1 73 68 33 1 74 68 18 1 75 68 11 1 @MOLECULE ***** 68 75 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1802 0.2647 -2.3783 O.2 1 UNL1 0.0000 2 C -1.9556 0.8100 -3.4695 C.2 1 UNL1 0.0000 3 N -3.0366 0.9923 -4.3173 N.am 1 UNL1 0.0000 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***** 68 75 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1800 0.2424 -2.3889 O.2 1 UNL1 0.0000 2 C -1.9554 0.7934 -3.4774 C.2 1 UNL1 0.0000 3 N -3.0365 0.9818 -4.3239 N.am 1 UNL1 0.0000 4 C -4.3627 0.6091 -3.8310 C.3 1 UNL1 0.0000 5 C -2.9492 1.5064 -5.6821 C.3 1 UNL1 0.0000 6 C -2.3040 0.4669 -6.6189 C.3 1 UNL1 0.0000 7 C -2.2068 0.9924 -8.0474 C.3 1 UNL1 0.0000 8 C -0.5010 1.1857 -3.7335 C.ar 1 UNL1 0.0000 9 C 0.0948 1.8548 -4.8398 C.ar 1 UNL1 0.0000 10 C 1.4847 2.1127 -4.8482 C.ar 1 UNL1 0.0000 11 N 0.3298 0.8473 -2.7260 N.ar 1 UNL1 0.0000 12 C 1.6601 1.0792 -2.7012 C.ar 1 UNL1 0.0000 13 C 2.2872 1.7198 -3.7662 C.ar 1 UNL1 0.0000 14 C 3.6792 1.9419 -3.7014 C.ar 1 UNL1 0.0000 15 C 4.4159 1.5177 -2.5705 C.ar 1 UNL1 0.0000 16 C 3.7617 0.8726 -1.5011 C.ar 1 UNL1 0.0000 17 C 2.3822 0.6667 -1.5914 C.ar 1 UNL1 0.0000 18 N 1.7153 0.0584 -0.5934 N.ar 1 UNL1 0.0000 19 C 2.2984 -0.3904 0.5342 C.ar 1 UNL1 0.0000 20 C 1.3957 -1.0338 1.5079 C.ar 1 UNL1 0.0000 21 N 1.8422 -1.5645 2.6709 N.ar 1 UNL1 0.0000 22 C 0.9862 -2.1754 3.5373 C.ar 1 UNL1 0.0000 23 C 1.5546 -2.8163 4.7986 C.3 1 UNL1 0.0000 24 C 2.0145 -1.6918 5.7516 C.3 1 UNL1 0.0000 25 C 2.7794 -3.6873 4.4412 C.3 1 UNL1 0.0000 26 C 0.5102 -3.7482 5.4782 C.3 1 UNL1 0.0000 27 C -0.8592 -3.0850 5.5647 C.3 1 UNL1 0.0000 28 C -1.4470 -2.8007 4.1529 C.3 1 UNL1 0.0000 29 C -2.6195 -1.8122 4.3347 C.3 1 UNL1 0.0000 30 C -1.9892 -4.0907 3.4993 C.3 1 UNL1 0.0000 31 C -0.3977 -2.2011 3.2237 C.ar 1 UNL1 0.0000 32 N -0.7986 -1.6729 2.0336 N.ar 1 UNL1 0.0000 33 N 0.0713 -1.1106 1.1991 N.ar 1 UNL1 0.0000 34 C 3.6868 -0.2184 0.6899 C.ar 1 UNL1 0.0000 35 C 4.4202 0.4198 -0.3378 C.ar 1 UNL1 0.0000 36 H -4.6098 1.2061 -2.9268 H 1 UNL1 0.0000 37 H -5.1670 0.7821 -4.5762 H 1 UNL1 0.0000 38 H -4.3811 -0.4716 -3.5729 H 1 UNL1 0.0000 39 H -3.9622 1.6958 -6.0993 H 1 UNL1 0.0000 40 H -2.4748 2.5047 -5.6768 H 1 UNL1 0.0000 41 H -1.2931 0.1741 -6.2773 H 1 UNL1 0.0000 42 H -2.9281 -0.4534 -6.6159 H 1 UNL1 0.0000 43 H -3.2163 1.2422 -8.4375 H 1 UNL1 0.0000 44 H 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24 C 2.0147 -1.6902 5.7509 C.3 1 UNL1 0.0000 25 C 2.7795 -3.6871 4.4427 C.3 1 UNL1 0.0000 26 C 0.5104 -3.7468 5.4799 C.3 1 UNL1 0.0000 27 C -0.8592 -3.0836 5.5654 C.3 1 UNL1 0.0000 28 C -1.4468 -2.8013 4.1532 C.3 1 UNL1 0.0000 29 C -2.6198 -1.8131 4.3336 C.3 1 UNL1 0.0000 30 C -1.9883 -4.0923 3.5009 C.3 1 UNL1 0.0000 31 C -0.3976 -2.2022 3.2235 C.ar 1 UNL1 0.0000 32 N -0.7985 -1.6748 2.0330 N.ar 1 UNL1 0.0000 33 N 0.0713 -1.1126 1.1983 N.ar 1 UNL1 0.0000 34 C 3.6869 -0.2200 0.6894 C.ar 1 UNL1 0.0000 35 C 4.4202 0.4182 -0.3381 C.ar 1 UNL1 0.0000 36 H -4.6099 1.2038 -2.9270 H 1 UNL1 0.0000 37 H -5.1670 0.7812 -4.5769 H 1 UNL1 0.0000 38 H -4.3809 -0.4732 -3.5747 H 1 UNL1 0.0000 39 H -3.9623 1.6971 -6.0988 H 1 UNL1 0.0000 40 H -2.4748 2.5053 -5.6755 H 1 UNL1 0.0000 41 H -1.2936 0.1751 -6.2790 H 1 UNL1 0.0000 42 H -2.9288 -0.4514 -6.6185 H 1 UNL1 0.0000 43 H -3.2165 1.2470 -8.4377 H 1 UNL1 0.0000 44 H -1.7576 0.2185 -8.7010 H 1 UNL1 0.0000 45 H -1.5662 1.9027 -8.0796 H 1 UNL1 0.0000 46 H 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@BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 5 1 5 5 6 1 6 6 7 1 7 2 8 1 8 8 9 ar 9 9 10 ar 10 8 11 ar 11 11 12 ar 12 12 13 ar 13 10 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 12 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 1 25 23 24 1 26 23 25 1 27 23 26 1 28 26 27 1 29 27 28 1 30 28 29 1 31 28 30 1 32 22 31 ar 33 28 31 1 34 31 32 ar 35 32 33 ar 36 20 33 ar 37 19 34 ar 38 34 35 ar 39 16 35 ar 40 4 36 1 41 4 37 1 42 4 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 7 43 1 48 7 44 1 49 7 45 1 50 9 46 1 51 10 47 1 52 14 48 1 53 15 49 1 54 24 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 25 54 1 59 25 55 1 60 26 56 1 61 26 57 1 62 27 58 1 63 27 59 1 64 29 60 1 65 29 61 1 66 29 62 1 67 30 63 1 68 30 64 1 69 30 65 1 70 34 66 1 71 35 67 1 72 68 1 1 73 68 33 1 74 68 18 1 75 68 11 1 @MOLECULE ***** 68 75 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1799 0.2381 -2.3908 O.2 1 UNL1 0.0000 2 C -1.9554 0.7902 -3.4789 C.2 1 UNL1 0.0000 3 N -3.0365 0.9797 -4.3251 N.am 1 UNL1 0.0000 4 C -4.3625 0.6054 -3.8331 C.3 1 UNL1 0.0000 5 C -2.9495 1.5083 -5.6817 C.3 1 UNL1 0.0000 6 C -2.3051 0.4716 -6.6222 C.3 1 UNL1 0.0000 7 C -2.2075 1.0026 -8.0488 C.3 1 UNL1 0.0000 8 C -0.5012 1.1830 -3.7344 C.ar 1 UNL1 0.0000 9 C 0.0948 1.8533 -4.8402 C.ar 1 UNL1 0.0000 10 C 1.4845 2.1116 -4.8483 C.ar 1 UNL1 0.0000 11 N 0.3296 0.8438 -2.7270 N.ar 1 UNL1 0.0000 12 C 1.6599 1.0764 -2.7022 C.ar 1 UNL1 0.0000 13 C 2.2871 1.7177 -3.7665 C.ar 1 UNL1 0.0000 14 C 3.6788 1.9402 -3.7014 C.ar 1 UNL1 0.0000 15 C 4.4156 1.5154 -2.5707 C.ar 1 UNL1 0.0000 16 C 3.7614 0.8695 -1.5017 C.ar 1 UNL1 0.0000 17 C 2.3821 0.6634 -1.5923 C.ar 1 UNL1 0.0000 18 N 1.7153 0.0543 -0.5947 N.ar 1 UNL1 0.0000 19 C 2.2985 -0.3946 0.5328 C.ar 1 UNL1 0.0000 20 C 1.3959 -1.0380 1.5064 C.ar 1 UNL1 0.0000 21 N 1.8424 -1.5674 2.6700 N.ar 1 UNL1 0.0000 22 C 0.9865 -2.1773 3.5372 C.ar 1 UNL1 0.0000 23 C 1.5549 -2.8149 4.8001 C.3 1 UNL1 0.0000 24 C 2.0149 -1.6877 5.7499 C.3 1 UNL1 0.0000 25 C 2.7796 -3.6869 4.4451 C.3 1 UNL1 0.0000 26 C 0.5106 -3.7446 5.4826 C.3 1 UNL1 0.0000 27 C -0.8591 -3.0816 5.5665 C.3 1 UNL1 0.0000 28 C -1.4465 -2.8023 4.1536 C.3 1 UNL1 0.0000 29 C -2.6203 -1.8146 4.3319 C.3 1 UNL1 0.0000 30 C -1.9870 -4.0948 3.5035 C.3 1 UNL1 0.0000 31 C -0.3973 -2.2042 3.2232 C.ar 1 UNL1 0.0000 32 N -0.7983 -1.6777 2.0323 N.ar 1 UNL1 0.0000 33 N 0.0715 -1.1157 1.1974 N.ar 1 UNL1 0.0000 34 C 3.6868 -0.2222 0.6888 C.ar 1 UNL1 0.0000 35 C 4.4200 0.4164 -0.3387 C.ar 1 UNL1 0.0000 36 H -4.6099 1.2000 -2.9274 H 1 UNL1 0.0000 37 H -5.1669 0.7797 -4.5779 H 1 UNL1 0.0000 38 H -4.3804 -0.4760 -3.5777 H 1 UNL1 0.0000 39 H -3.9626 1.6994 -6.0980 H 1 UNL1 0.0000 40 H -2.4748 2.5064 -5.6734 H 1 UNL1 0.0000 41 H -1.2944 0.1768 -6.2818 H 1 UNL1 0.0000 42 H -2.9299 -0.4481 -6.6227 H 1 UNL1 0.0000 43 H -3.2168 1.2548 -8.4380 H 1 UNL1 0.0000 44 H -1.7585 0.2262 -8.7037 H 1 UNL1 0.0000 45 H -1.5662 1.9088 -8.0783 H 1 UNL1 0.0000 46 H -0.4383 2.1915 -5.7014 H 1 UNL1 0.0000 47 H 1.9270 2.6187 -5.6972 H 1 UNL1 0.0000 48 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0.0000 6 C -2.3056 0.4737 -6.6237 C.3 1 UNL1 0.0000 7 C -2.2079 1.0071 -8.0494 C.3 1 UNL1 0.0000 8 C -0.5009 1.1817 -3.7348 C.ar 1 UNL1 0.0000 9 C 0.0948 1.8524 -4.8404 C.ar 1 UNL1 0.0000 10 C 1.4845 2.1107 -4.8483 C.ar 1 UNL1 0.0000 11 N 0.3295 0.8424 -2.7275 N.ar 1 UNL1 0.0000 12 C 1.6601 1.0750 -2.7023 C.ar 1 UNL1 0.0000 13 C 2.2870 1.7166 -3.7665 C.ar 1 UNL1 0.0000 14 C 3.6789 1.9393 -3.7015 C.ar 1 UNL1 0.0000 15 C 4.4156 1.5144 -2.5707 C.ar 1 UNL1 0.0000 16 C 3.7615 0.8683 -1.5019 C.ar 1 UNL1 0.0000 17 C 2.3820 0.6618 -1.5927 C.ar 1 UNL1 0.0000 18 N 1.7153 0.0526 -0.5951 N.ar 1 UNL1 0.0000 19 C 2.2985 -0.3963 0.5324 C.ar 1 UNL1 0.0000 20 C 1.3959 -1.0398 1.5059 C.ar 1 UNL1 0.0000 21 N 1.8424 -1.5685 2.6699 N.ar 1 UNL1 0.0000 22 C 0.9866 -2.1781 3.5373 C.ar 1 UNL1 0.0000 23 C 1.5550 -2.8142 4.8009 C.3 1 UNL1 0.0000 24 C 2.0150 -1.6858 5.7493 C.3 1 UNL1 0.0000 25 C 2.7797 -3.6866 4.4469 C.3 1 UNL1 0.0000 26 C 0.5107 -3.7431 5.4847 C.3 1 UNL1 0.0000 27 C -0.8590 -3.0801 5.5674 C.3 1 UNL1 0.0000 28 C -1.4463 -2.8031 4.1539 C.3 1 UNL1 0.0000 29 C -2.6206 -1.8157 4.3306 C.3 1 UNL1 0.0000 30 C -1.9860 -4.0967 3.5053 C.3 1 UNL1 0.0000 31 C -0.3972 -2.2055 3.2231 C.ar 1 UNL1 0.0000 32 N -0.7982 -1.6798 2.0318 N.ar 1 UNL1 0.0000 33 N 0.0715 -1.1177 1.1969 N.ar 1 UNL1 0.0000 34 C 3.6868 -0.2238 0.6884 C.ar 1 UNL1 0.0000 35 C 4.4200 0.4151 -0.3389 C.ar 1 UNL1 0.0000 36 H -4.6100 1.1973 -2.9277 H 1 UNL1 0.0000 37 H -5.1668 0.7787 -4.5787 H 1 UNL1 0.0000 38 H -4.3801 -0.4779 -3.5797 H 1 UNL1 0.0000 39 H -3.9627 1.7009 -6.0974 H 1 UNL1 0.0000 40 H -2.4747 2.5071 -5.6720 H 1 UNL1 0.0000 41 H -1.2950 0.1779 -6.2837 H 1 UNL1 0.0000 42 H -2.9307 -0.4459 -6.6256 H 1 UNL1 0.0000 43 H -3.2171 1.2604 -8.4381 H 1 UNL1 0.0000 44 H -1.7591 0.2318 -8.7057 H 1 UNL1 0.0000 45 H -1.5663 1.9131 -8.0773 H 1 UNL1 0.0000 46 H -0.4382 2.1910 -5.7015 H 1 UNL1 0.0000 47 H 1.9270 2.6181 -5.6971 H 1 UNL1 0.0000 48 H 4.1917 2.4366 -4.5154 H 1 UNL1 0.0000 49 H 5.4834 1.6908 -2.5325 H 1 UNL1 0.0000 50 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ar 18 12 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 1 25 23 24 1 26 23 25 1 27 23 26 1 28 26 27 1 29 27 28 1 30 28 29 1 31 28 30 1 32 22 31 ar 33 28 31 1 34 31 32 ar 35 32 33 ar 36 20 33 ar 37 19 34 ar 38 34 35 ar 39 16 35 ar 40 4 36 1 41 4 37 1 42 4 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 7 43 1 48 7 44 1 49 7 45 1 50 9 46 1 51 10 47 1 52 14 48 1 53 15 49 1 54 24 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 25 54 1 59 25 55 1 60 26 56 1 61 26 57 1 62 27 58 1 63 27 59 1 64 29 60 1 65 29 61 1 66 29 62 1 67 30 63 1 68 30 64 1 69 30 65 1 70 34 66 1 71 35 67 1 72 68 1 1 73 68 33 1 74 68 18 1 75 68 11 1 @MOLECULE ***** 68 75 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1797 0.2359 -2.3919 O.2 1 UNL1 0.0000 2 C -1.9552 0.7884 -3.4798 C.2 1 UNL1 0.0000 3 N -3.0364 0.9785 -4.3257 N.am 1 UNL1 0.0000 4 C -4.3624 0.6035 -3.8340 C.3 1 UNL1 0.0000 5 C -2.9496 1.5092 -5.6814 C.3 1 UNL1 0.0000 6 C -2.3057 0.4741 -6.6240 C.3 1 UNL1 0.0000 7 C -2.2079 1.0077 -8.0495 C.3 1 UNL1 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