5284604 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 41 8 8 8 8 7 6 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 2 2 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 18 19 19 19 20 20 21 22 9 18 7 35 17 21 41 8 14 19 7 9 10 11 8 12 13 23 17 24 14 25 26 15 18 16 27 28 15 29 30 31 32 20 17 33 34 21 36 37 38 22 39 22 40 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 6 7 9 10 11 1 1 7 2 6 8 12 1 1 8 5 7 13 23 1 1 9 1 17 6 24 2 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 41 -1.9793 2.2636 -2.386 -3.9577 2.9859 0.3557 1.3992 2.2459 -0.8206 1.0713 -0.4526 0.7483 1.3742 2.1324 -0.0109 -0.1306 -1.2247 -1.756 4.0005 -0.9325 -2.6767 -2.2497 3.0041 -0.6128 1.555 0.3567 1.5293 0.1463 1.259 1.8831 1.6418 2.7519 0.4415 -0.599 1.7212 4.6494 3.5724 4.6506 -0.6499 -2.9504 -4.0557 -0.6326 -1.9798 -2.7779 1.4086 0.6768 -0.5401 -1.0114 0.2509 -1.4753 -0.0242 0.5681 -1.7226 1.3787 1.0444 1.5167 -2.8819 -2.3917 0.4951 1.6928 2.4888 1.4522 2.4646 -0.0633 -2.1115 -0.8644 0.3993 -2.1261 -1.0347 1.1281 2.3471 2.0092 1.1789 -3.6589 -3.3479 -2.5963 1.8085 2.6738 1.3949 3.2612 3.233 0.6337 1.2642 0.2361 -0.3344 0.5898 0.4563 0.6425 -0.3812 -0.7602 0.9659 1.9133 0.0608 -1.5809 -1.418 1.5908 -0.8418 -1.1142 -0.1929 0.5087 0.1984 -1.2305 0.1496 -0.7222 -1.4904 1.8337 2.4284 2.6314 -2.2372 -2.184 -2.4809 -1.386 1.4117 2.4865 -0.5984 -1.9887 0.7554 1.0739 -0.0304 -0.6314 -1.9407 -1.0414 1.17 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050A2FC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.6247 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 57.895 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18271820015963139728 104564 63 18198336458370187359 10863032 1 18342738524644300486 10871710 139 17902803194970268340 10948715 1 18412544280098000824 11578080 2 18059581359726296072 12035758 1 18123467181488417578 12035759 4 17544769279130053245 12403814 3 18053381295292943232 12423570 1 18050885317571394698 13132413 78 16471197424165701145 13140716 1 18264780869718274027 141345 1 9867575526027924774 14142880 1 18123169449897071192 144361 1 17975456556621511950 14817 1 11013133811885797458 14955137 171 16249400670319975824 15881359 60 17823394068430208061 16945 1 18043550497024621706 17357779 13 17771046487414820607 20511035 2 18261680255301628006 20525323 117 18188770681549222744 20905425 154 17033595942530700131 21501502 16 18340195345670149026 22112679 90 17833561462699824093 22182313 1 18265075594843204679 22802520 49 16894278993386693981 2334 1 18335997397442801405 23388829 49 17831577948160929228 23419403 2 16976144274078557578 238 59 17833244451517414125 2748010 2 18117576041041241405 34934 24 18040714805018507597 4340502 62 18060704979073783665 495365 180 17907553862633733757 5845 1 16976982565494346420 7364860 26 17617652159892679229 81228 2 18193261117059691691 84936 31 17484503552215662023 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 424.29 4.39 3.21 1.51 0.6 1.26 -0.16 -2.48 -0.87 -1.47 1.23 0.39 -0.02 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 966.593 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 218.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 24 1 -0.36 11 -0.14 13 0.14 14 0.27 15 -0.14 16 0.06 17 0.45 18 0.08 19 0.27 2 -0.68 20 -0.15 21 0.08 22 -0.15 3 -0.57 35 0.4 39 0.15 4 -0.53 40 0.15 41 0.45 5 -0.81 6 0.14 7 0.28 8 0.27 9 0.34 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 cation 5 1 6 9 11 18 rings 6 11 15 18 20 21 22 rings 6 5 6 7 8 10 14 rings 6 6 7 8 11 13 15 rings 6 6 7 9 12 16 17 rings 22 4 4 0 0 0 0 0 1 9