11128 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 8 8 8 8 8 8 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 11 12 12 14 8 25 9 26 10 27 13 34 17 9 10 18 11 19 12 20 13 21 22 23 24 15 16 17 28 29 30 31 32 33 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 3 9 10 18 1 1 9 4 8 11 19 1 1 10 5 12 8 20 2 1 11 1 9 13 21 1 1 12 1 2 10 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 26 27 28 29 30 31 32 33 34 -0.0792 -1.5987 3.1197 3.5119 0.4702 1.3272 -2.1546 2.1131 2.3207 0.7317 1.1343 -0.3656 1.2635 -2.672 -2.7865 -3.9533 -2.3825 2.2587 2.4657 0.7052 1.0635 -0.4084 2.1501 0.3818 3.9832 3.3962 0.4973 -2.7184 -2.0247 -3.7488 -4.1618 -3.8542 -4.8197 2.2468 0.62 -1.103 -1.873 0.6436 -2.9922 2.8073 2.2153 -1.2306 0.2801 -1.638 1.0365 -0.7586 2.5429 -0.325 -0.5791 -0.7421 1.0957 -1.5735 0.5317 -1.596 0.8513 -0.9726 2.9561 3.0588 -1.584 0.4137 -3.0527 -1.6485 -0.0573 -0.2149 -1.8057 -0.608 -0.1619 2.6761 -0.0188 -0.426 -0.6664 0.7005 -0.0272 -0.982 -0.3789 0.1175 0.0077 -0.395 0.6099 0.2047 0.4075 0.0803 1.583 -0.6408 -0.176 1.1493 -1.049 -1.4904 1.6899 1.2786 0.8987 0.7996 -0.3248 1.6382 0.943 1.814 2.1737 1.9638 -0.4773 -1.7248 -0.3051 -1.2683 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002B7800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.697 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.043 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18338792317214260877 10967382 1 18339639061257758724 11471102 20 18412539899500195951 11471102 22 18263094343266414779 12696612 119 18411427197743030209 13140716 1 17978507868976730794 13294875 104 16813447386890784597 13380535 76 18197209467726137762 14250199 8 18411417358231457093 14251717 144 18341044207322538247 14648413 74 18335421249023711793 15309172 13 18339928228636993307 15775835 57 18059575840518792113 16945 1 18337677519676455186 17844478 74 18261688020855525203 17990270 104 18409727335444123217 18186145 218 18059864947647437754 193761 8 17907295808039354306 200 152 17917700310864169207 20559304 39 18410293657010480604 20645477 70 18336258055077233215 21501502 16 18338231549267580873 21524375 3 18127971021396338906 2334 1 18411419479818603202 23526114 1 18340765931853811518 2748010 2 18339638932682975054 3071541 158 18408890620365532956 5084963 1 18131346453447812251 63268167 104 18273215291759860986 7364860 26 18342456001685325408 7832392 63 18197213642545255625 81228 2 17690288109984239576 8809292 202 18046913679671351666 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 309.66 5.36 2.85 0.93 1.89 0.6 -0.21 -0.55 0 -1.45 0.52 0.36 0.05 0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 627.664 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 176.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 8 3 4 7 2 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.56 10 0.28 11 0.28 12 0.56 13 0.28 14 0.48 17 0.36 2 -0.56 25 0.4 26 0.4 27 0.4 3 -0.68 34 0.4 4 -0.68 5 -0.68 6 -0.68 7 -0.56 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 3 14 15 16 hydrophobe 6 1 8 9 10 11 12 rings 17 5 5 0 0 0 0 0 1 1