11762357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 1 -1 2 -1 3 -1 4 -1 5 -1 6 -1 7 -1 8 -1 17 1 18 1 19 1 20 1 21 1 22 1 23 1 24 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 25 25 26 26 27 27 28 28 29 30 30 17 18 19 20 21 22 23 24 17 18 19 20 21 22 23 24 29 32 26 28 25 30 27 31 26 31 32 27 29 28 31 29 30 32 31 32 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 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 21 22 23 24 25 26 27 28 29 30 31 32 1.0119 -1.7363 2.2123 3.2113 -2.2726 -1.4458 2.1948 -0.2815 1.5218 -3.1649 0.2075 1.7981 -2.7388 -0.9754 2.7057 -2.2549 1.0334 -1.9967 0.9876 2.0433 -2.0419 -0.9863 1.9969 -1.0327 -0.9816 0.475 0.9602 0.9824 0.4971 -0.4741 -0.4962 -0.9594 0.9532 2.2991 -1.6954 1.4962 -2.7324 2.868 -2.73 -2.2279 2.5948 1.5105 -2.5795 2.5054 -1.2643 1.4 -1.0811 -1.315 1.445 1.5545 -1.7413 1.6301 -1.6307 1.7411 -1.5552 -1.4455 -0.7841 -0.837 -0.7478 0.7841 0.6948 0.8371 -0.6947 0.7478 -3.2874 -2.1065 -2.2295 0.4316 -0.3227 1.5553 0.6843 2.7734 -1.9109 -0.6278 -2.4498 1.7858 -1.8965 3.1279 2.0517 2.4249 -2.1199 -1.1151 -1.9081 0.9037 -0.9042 1.908 1.1151 2.1187 -0.435 -0.9179 0.536 0.4345 -1.0194 0.9174 1.0188 -0.5364 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B37AB500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 177.6766 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 127.559 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 12710892950260483118 11578080 2 9619484230502517214 12423570 1 8948898320772527264 16945 1 12191849365079409959 20691752 17 13254224090016060221 23419403 2 9956204087414964784 5845 1 10982895485395866406 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 524.79 3.23 3.23 3.23 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1208.394 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 274.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.07.16 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.52 10 -0.52 11 -0.52 12 -0.52 13 -0.52 14 -0.52 15 -0.52 16 -0.52 17 0.8 18 0.8 19 0.8 2 -0.52 20 0.8 21 0.8 22 0.8 23 0.8 24 0.8 25 0.24 26 0.24 27 0.24 28 0.24 29 0.24 3 -0.52 30 0.24 31 0.24 32 0.24 4 -0.52 5 -0.52 6 -0.52 7 -0.52 8 -0.52 9 -0.52 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 25 1 1 acceptor 1 1 anion 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 3 anion 1 4 acceptor 1 4 anion 1 5 acceptor 1 5 anion 1 6 acceptor 1 6 anion 1 7 acceptor 1 7 anion 1 8 acceptor 1 8 anion 1 9 acceptor 8 25 26 27 28 29 30 31 32 rings 32 0 0 0 0 0 0 0 1 1