19347573 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 -1 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 14 14 14 8 14 13 13 5 6 7 11 12 9 15 10 16 9 10 17 18 19 20 21 13 22 23 24 25 1 1 1 2 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 5 4 11 12 13 22 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 3.6528 -1.8219 -2.8992 -0.3597 -1.7657 0.2051 0.424 2.337 1.5534 1.7723 -2.0911 -2.7297 -2.4426 4.1654 -0.3817 0.0019 1.9285 2.3775 -1.8142 -3.1613 -1.5537 -3.7711 5.225 3.6779 4.1146 -0.217 -1.457 -2.1515 0.7563 1.0975 -0.2387 1.4241 0.1021 -0.5659 1.0971 2.5299 0.1585 -1.2917 -1.2437 -0.761 2.1973 -1.3456 1.6195 3.2247 2.6575 2.8093 0.4425 -1.3676 -2.2055 -0.9564 -0.2935 -1.4025 0.4928 0.1322 0.2815 0.9301 -0.8089 -0.1539 0.7871 -0.9519 0.6699 0.077 -0.3145 0.5545 1.6823 -1.4463 1.4413 -1.6878 -0.1292 0.8647 1.5824 0.2306 0.3077 0.362 1.6102 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0127387500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.5729 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.5 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18041556928120183602 11357001 24 18411706461122820145 11769659 78 18410851083867827474 12500047 106 18128529358544438888 14128692 85 18335420213614515153 14289901 80 18059843000717658776 14965852 173 18411419484055756192 15001771 113 18335139851324374089 16945 1 18339934713969272089 19026448 4 17703506598124976288 19422 9 18334301959113268006 20871998 184 18202568371477791317 21061003 4 16271933730822609152 21501502 16 18408611374608996860 232386 152 18413390951258891204 23402539 116 18058438825611809605 23559900 14 17987796281943352674 6992083 37 18262811639702658461 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 270.51 5.74 2.09 1.03 4.43 0.09 -0.13 -2.23 0.43 -1.89 0.05 -0.03 -0.03 -0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 561.026 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 155.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 4 5 8 7 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.36 10 -0.15 11 0.14 12 -0.4 13 1.05 14 0.28 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.9 22 0.15 3 -0.9 4 0.03 5 -0.17 6 -0.15 7 -0.15 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 13 anion 6 4 6 7 8 9 10 rings 14 0 0 0 1 1 0 0 1 1