2802 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 17 8 8 8 7 7 7 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 3 -1 7 1 1 2 3 4 5 5 5 6 6 7 8 8 8 9 10 11 11 12 12 13 13 14 14 14 15 17 18 19 19 20 20 21 21 22 18 16 7 7 9 16 24 10 14 15 9 10 12 13 11 18 19 15 23 17 25 16 26 27 17 28 20 21 29 22 30 22 31 32 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 2.3382 1.3758 -4.599 -2.9543 -0.3114 1.6649 -3.4285 -0.483 -1.0141 0.9649 1.6835 -1.3013 -2.3214 1.0211 -2.6153 0.7403 -3.1195 2.3288 1.6907 2.9889 2.3509 2.9999 -0.9077 -0.6587 -2.7434 1.7066 0.1103 -4.1323 1.1988 3.4994 2.3616 3.5143 0.2449 4.3718 -1.7344 -2.7447 2.9033 1.341 -1.7462 0.535 1.6901 0.4155 -0.8444 -0.5935 1.6571 2.5839 -0.594 3.3539 0.5243 -1.0041 -1.867 -2.2 -3.063 -3.2295 -1.4768 3.5424 2.5287 3.1721 2.4406 0.5559 -1.7476 -2.3459 -3.8638 -4.1605 -2.1583 -0.0107 -0.3276 0.7179 -0.5001 1.1652 0.1242 0.2508 -0.3464 0.6029 0.2561 0.4247 -0.8547 1.5306 -0.0418 0.2677 -0.6969 -0.9654 1.1992 -1.2476 0.9169 -0.3065 0.9163 -1.2108 -1.3507 2.1503 2.1233 -1.0902 2.1609 -2.1962 1.6506 -0.5259 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000AF200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.001 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.764 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17170644758617125924 11582403 64 14742024590361944408 12173636 292 17256521925331342172 12363563 72 17843949369481266431 12553582 1 18267306434921320387 12788726 201 17907020573296489030 13140716 1 18197208157539397875 14115302 16 18046909268766260604 14863182 85 17614288084124737199 16752209 62 17473252180882552737 16945 1 18336537304923592697 19591789 44 17905041800549175536 20510252 161 17621588415746376672 20600515 1 17977918242776238480 20645477 70 18124023788096928271 21452121 199 18336259059735576986 23184049 29 18266167344995591610 23419403 2 16622590928188249448 23557571 272 17984413041308772658 23559900 14 18337376240906171121 238078 22 18196665007638645782 2748010 2 18268409296523042097 3084891 72 17691112743900308629 314173 41 18411703158177197471 5845 1 13991776421377769776 5895379 119 15938900420782345639 6669772 16 17910674590593138836 7364860 26 18196935680682864609 81228 2 17626667094283254832 84936 31 17845649399151924901 90525 40 17181385694245202752 9709674 26 17552070698143802990 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 422.07 5.71 4.63 1.38 2.21 2.01 -0.29 -5.65 -1.53 -3.28 1.02 0.95 0.42 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 921.378 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 228.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 5 6 8 7 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.18 10 0.28 11 0.09 12 -0.15 13 -0.15 14 0.31 15 0.13 16 0.57 17 -0.15 18 0.18 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.15 24 0.37 25 0.15 28 0.15 29 0.15 3 -0.52 30 0.15 31 0.15 32 0.15 4 -0.52 5 -0.55 6 -0.7 7 0.91 8 0.09 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 donor 1 6 acceptor 6 11 18 19 20 21 22 rings 6 8 9 12 13 15 17 rings 7 5 6 8 9 10 14 16 rings 22 0 0 0 0 0 0 0 1 3