942 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 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 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 7 7 8 8 8 9 9 10 11 11 12 3 6 8 10 12 4 7 13 5 14 15 6 16 17 18 19 9 10 20 21 22 11 23 24 12 25 26 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 3 1 4 7 13 3 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 1.7001 -2.8739 0.883 1.5191 2.7258 3.0382 -0.584 1.725 -0.9948 -1.5494 -2.3489 -3.2401 0.9949 0.8532 1.8598 3.5684 2.4567 3.5903 3.6297 2.3343 2.1326 0.7176 -0.2781 -1.2888 -2.6958 -4.3069 -0.6523 -0.62 -0.1411 1.2141 1.3445 -0.0873 -0.0215 -2.1076 0.7582 -0.685 0.85 0.148 -0.7954 2.0771 1.1893 1.8398 1.93 -0.5857 -0.1371 -2.4339 -2.5646 -2.5053 1.3004 -1.3093 1.4521 0.1865 0.5015 -0.7331 -0.6172 -0.9781 -0.0593 0.3264 -0.2614 0.5764 0.8107 -0.9966 1.1131 0.3175 -1.4939 -0.8732 -2.0209 -0.5506 0.8286 -0.4805 1.2458 1.4264 -0.3323 0.7389 1.421 -1.8453 1.9451 0.5115 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000003AE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.6745 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17967530194735330268 10857977 72 16559025013138902233 12202030 40 16516266032099756971 12326174 3 17749100067947034066 124424 183 15936954310812644708 12932764 1 18410581651826557541 13380536 127 17775288244260444961 13538477 17 18130500916084350839 13764800 53 16630263428196476395 15279307 12 18413388756415091031 15775835 57 18272940426764361432 16945 1 18187087256053286020 20201158 50 16877659054382578152 20279233 1 16370722634406799835 20645464 45 16226045617474918937 20871998 22 18049157766325660082 22445834 79 18339924805400547155 22802520 49 14763531247843241688 23236772 104 18200595907462318569 23552423 10 18270965648183457399 2748010 2 17899960648274587470 29004967 10 17603305933947016140 3248919 1 16950288407605169501 369184 2 18333452040956985057 7364860 26 17988368061742964190 77492 1 18343300374801205500 8030462 33 18343022202791508469 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 236.99 5.02 1.48 1.07 1.07 0.45 -0.03 -0.39 0.49 -1 0.15 0.31 -0.05 -0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 494.606 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 135.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 14 4 10 5 12 3 7 9 15 2 11 6 13 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.81 10 0.16 11 -0.15 12 0.16 2 -0.62 23 0.15 24 0.15 25 0.15 26 0.15 3 0.41 6 0.27 7 -0.14 8 0.27 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 cation 1 2 acceptor 5 1 3 4 5 6 rings 6 2 7 9 10 11 12 rings 12 1 0 1 0 0 0 0 1 1