{
    "name": "nemorexant_api_cs",
    "version": "v1",
    "kind": "ConformerSearch",
    "parameters": {
        "molecule": {
            "filetype": "smi",
            "base64data": "Q0MxPUMoQz1DQzI9QzFOPUMoTjIpQzMoQ0NDTjNDKD1PKUM0PUMoQz1DQyg9QzQpT0MpTjVOPUNDPU41KUMpQ2w="
        },
        "params": {
            "charge": 0,
            "multiplicity": 1,
            "confgen_max_n_conformers": 1000,
            "confgen_rmsd_threshold": 0.3
        },
        "filters": [
            {
                "params": {
                    "rmsd_threshold": 0.3,
                    "forcefield_type": "MMFF",
                    "energy_threshold": 15,
                    "max_n_conformers": 150,
                    "do_geometry_optimization": true,
                    "coulomb_distance_threshold": 0.005
                },
                "filtertype": "ForceField"
            },
            {
                "params": {
                    "method": "ANI-2x",
                    "energy_threshold": 10,
                    "max_n_conformers": 25,
                    "distance_threshold": 0.005,
                    "do_geometry_optimization": true
                },
                "filtertype": "ANI"
            },
            {
                "hf": {
                    "params": {
                        "g_convergence": 0.000001
                    }
                },
                "params": {
                    "maxiter": 15,
                    "g_convergence": 0.001,
                    "energy_threshold": 5,
                    "distance_threshold": 0.005,
                    "do_geometry_optimization": true
                },
                "system": {
                    "params": {
                        "basisname": "def2-svp",
                        "methodname": "b3lyp-d3",
                        "pcm_epsilon": 80.4,
                        "xc_grid_scheme": "SG1",
                        "jkfit_basisname": "def2-universal-jkfit",
                        "pcm_spherical_npoint": 110
                    }
                },
                "filtertype": "DFT",
                "jk_builder": {
                    "type": "core_dfjk",
                    "params": {}
                }
            },
            {
                "hf": {
                    "params": {
                        "g_convergence": 0.000001
                    }
                },
                "params": {
                    "energy_threshold": 4,
                    "distance_threshold": 0.005,
                    "do_geometry_optimization": false
                },
                "system": {
                    "params": {
                        "basisname": "def2-tzvp",
                        "methodname": "wb97m-v",
                        "pcm_epsilon": 80.4,
                        "xc_grid_scheme": "SG1",
                        "jkfit_basisname": "def2-universal-jkfit",
                        "pcm_spherical_npoint": 110
                    }
                },
                "filtertype": "DFT",
                "jk_builder": {
                    "type": "core_dfjk",
                    "params": {}
                }
            }
        ]
    },
    "resources": {"gpu_type": "a100"}
}