57832472 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 3 6 4 5 8 9 10 11 12 13 14 7 15 16 17 18 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 -2.4774 0.0942 1.415 2.408 1.6772 -0.8708 -2.2462 1.5253 2.3337 3.4363 2.1895 1.4541 2.7218 1.0532 -0.6815 -0.8384 -2.3135 -3.0261 0.2475 -0.3906 -0.0341 -0.9802 1.4156 0.0755 -0.3338 -0.1518 -0.9269 -0.7483 -2.0165 1.5895 1.687 2.107 -0.3598 1.1664 -1.4161 -0.0059 0.8667 0.1122 -0.2844 0.3733 0.0941 -0.8195 -0.3423 -1.3703 1.4651 0.0797 0.0938 1.1525 -0.0904 -0.4796 -1.8069 -0.89 -0.1997 -1.0344 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0372741800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 6.9925 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 16660926694118024733 12932741 1 17240754095080288967 14390081 3 17560517442366940712 20096714 4 18200874105421297292 24536 1 17703503376166229495 29004967 10 18334288730598282458 5460574 1 9871750208401378246 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 130.91 3.78 1.09 0.82 1.14 0.25 0 -0.4 -0.59 -0.84 -0.07 0.29 0.02 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 229.778 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 87.3 Conformer RMSD 7 2012.02.08 0.4 Diverse Conformer ID List 6 2012.02.08 1 21 18 3 14 19 6 20 2 15 5 10 4 9 17 7 13 16 8 11 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 5 1 -0.34 2 -0.56 3 0.28 6 0.28 7 0.34 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 2 1 2 acceptor 3 3 4 5 hydrophobe 7 0 0 0 0 0 0 0 1 1