637026 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 33 34 35 36 37 38 39 40 35 7 7 6 6 6 6 6 6 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 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 5 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 19 19 17 5 9 22 13 19 35 5 10 11 12 6 7 8 9 14 13 20 21 15 23 24 25 26 27 28 18 29 30 31 16 32 17 33 17 34 36 37 38 39 40 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 33 34 35 36 37 38 39 40 5.8161 0.772 -2.8412 -1.6719 -0.4223 -0.1845 1.2087 -1.1963 1.7854 -2.2491 -1.5287 -2.764 -1.8264 2.0372 3.1546 3.4086 3.9566 -4.001 -3.4539 -0.7255 -1.9873 0.9104 -3.1059 -2.5843 -1.485 -0.8458 -1.131 -2.4929 -2.4587 -1.0303 -2.2516 1.6267 3.5683 4.0384 -3.5614 -4.6415 -4.4033 -2.7118 -3.96 -4.2007 -0.1555 1.6611 -2.9171 1.883 1.0989 -0.2096 -0.4535 -1.185 0.7359 2.0561 3.3655 1.2998 -1.9825 -1.5756 0.8599 -1.4662 -0.2662 0.8777 -3.6265 -1.8909 -0.71 2.6136 2.7411 1.1228 2.4813 3.9425 3.387 3.8887 1.2255 -2.5442 -1.3101 -2.5192 1.8008 -2.3388 -2.4067 0.49 0.9001 -4.2073 -2.9391 -4.3291 -0.528 -0.2468 0.2456 0.0877 0.1169 0.4692 0.3141 0.9272 -0.1361 1.5436 -0.4398 -0.865 -0.2289 0.5142 -0.3974 0.2571 -0.1918 -0.5736 -0.8682 1.6248 1.5075 -0.5536 1.5547 1.9976 2.2062 0.1954 -1.462 -0.4474 -1.9094 -0.7353 -0.9777 0.8622 -0.7465 0.415 0.756 -1.359 0.4314 -1.4255 -1.554 -0.4856 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009B86200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.3512 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.765 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18411982459832047222 10756046 5 18189338029465012788 11578080 2 17630597032646112177 11680986 33 18198330939300568081 12553582 1 18265611181154431699 12715332 25 18411982438715413067 13140716 1 18263659496649348320 13583140 156 16515695403146074472 13631057 29 18341611572729193086 14178342 30 18336812127328011858 14508225 48 18265328585021802316 15309172 13 18049167674334949937 16087824 20 18409168784766658901 16945 1 18335987454520093504 17539 30 18411693314064292839 18186145 218 17981890739901510904 200 152 18339919308085365013 20775438 99 16616402147352279215 20871999 31 18335697277712917807 21160774 45 18335977589285968397 21501502 16 18334580140071641218 23402539 116 18341887451105171429 23402655 69 18192143807050978972 23419403 2 16819618219391462325 23557571 272 18342463676675878006 23559900 14 18341603841888527624 2748010 2 18194395825797050913 34934 24 18187364277639423802 54173680 148 18410291428069958635 58779409 54 18410568500488965143 69090 78 18263645078201042104 7164475 11 18337393837471754494 7471813 234 18125155197687007095 81228 2 18335422434286583649 9709674 26 18270965631288392542 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 386.99 8.42 3.59 0.97 9.98 1.7 -0.14 1.89 2.06 -5.46 0.48 -0.5 -0.11 -0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 795.401 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 230.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 4 15 16 7 12 2 10 9 14 8 11 13 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.11 12 -0.29 13 0.27 14 -0.15 15 -0.15 16 -0.15 17 0.11 18 -0.3 19 0.27 2 0.03 22 0.27 29 0.15 3 -0.9 32 0.15 33 0.15 34 0.15 35 0.36 36 0.15 37 0.15 4 0.32 5 -0.33 6 -0.18 8 0.18 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 18 hydrophobe 1 2 cation 1 2 donor 1 3 cation 1 3 donor 3 4 10 11 hydrophobe 5 2 5 6 7 9 rings 6 7 9 14 15 16 17 rings 19 0 0 0 0 0 0 0 1 1