9237 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 3 4 6 5 7 8 7 9 10 5 13 14 11 12 8 19 20 15 16 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1.3019 -1.3018 0.7691 0.7689 -0.7695 0.7695 -0.7692 -0.7689 1.1471 1.1469 -1.1472 -1.1478 1.147 1.1464 -1.1472 -1.1471 -1.1464 -1.147 1.1472 1.1478 -0.0002 0.0001 -1.3079 0.2711 0.2716 1.0366 -1.3079 1.0365 -2.1001 -1.5382 1.238 -0.4822 1.2371 -0.4831 -1.5388 -2.0998 0.8621 2.0211 2.0212 0.8628 0.0002 -0.0003 -0.4418 1.3536 1.3532 -0.9114 -0.4416 -0.912 0.2163 -1.4457 1.7097 2.0549 1.7107 2.0552 -1.4453 0.217 -1.9272 -0.6101 -0.6088 -1.9264 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000241500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 23.5524 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 15.234 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 9187597454655140265 13024252 1 10872469449517382308 137420 1 15230263247786650990 21040471 1 12056372348426081432 29004967 10 17467682188241557978 5943 1 9819237485761278697 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 154.67 1.41 1.36 1.36 0 0.13 -0.51 0 0 0 0.51 0 -0.13 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 316.394 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 87 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.07.16 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 8 1 -0.81 2 -0.81 3 0.27 4 0.27 5 0.27 6 0.27 7 0.27 8 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 3 1 1 cation 1 2 cation 8 1 2 3 4 5 6 7 8 rings 8 0 0 0 0 0 0 0 1 1