6861 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 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 24 25 4 5 8 6 7 9 10 14 15 16 11 17 12 18 11 19 13 20 21 13 22 23 2 1 1 1 1 1 2 1 2 1 2 1 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 2.5236 3.9569 -0.5277 0.6382 -1.7146 1.9272 0.6341 -0.5418 -1.7005 -2.8806 -0.5331 -1.7092 -2.8764 2.8039 2.5084 1.7749 1.5346 0.3402 -2.6011 -3.8043 -0.5356 -1.7064 -3.7846 4.1707 4.6365 0.2191 1.0925 0.1536 -0.5942 -0.5158 0.0509 -1.982 1.551 -1.9132 0.2319 -2.6403 2.278 1.6197 0.4488 -0.6584 0.9073 -2.5649 2.1214 -2.4487 -0.2617 -3.7206 3.3589 2.1864 1.2696 1.4131 1.4462 -0.124 -0.2606 -0.4927 0.1218 -0.8998 -0.3499 -0.3997 0.2608 0.3537 0.026 -0.1654 0.2106 0.2731 -1.5065 -1.5647 -0.5253 -0.6741 0.554 0.6487 0.1379 -0.2727 0.3938 -1.1003 0.5576 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001ACD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 40.4535 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.324 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12382932 28 18409173207575054553 12423570 1 11884074113251025743 13140716 1 18050016776911429891 13380535 76 18339077094946962775 13764800 53 18411989065232902360 14420673 8 18192703450845245594 14614273 12 18261387802625886093 14648413 74 17616536159927567393 15076042 46 18334565846225522258 15669948 3 18336543936357911214 15775835 57 18408604755847778400 15852999 172 17824525388849470317 16945 1 18409458002682836735 17846911 113 18411695478627849297 20510252 161 18342183309642116952 20525323 117 18411132558649320559 20871998 184 18269281320907912399 21501502 16 18341044099747941119 21524375 3 18271518698094732590 23236772 104 17895191181365278168 2334 1 17762064637156936125 23388829 49 16759713651855151335 23402539 116 18198897188142196823 23419403 2 16911691332150197667 23493267 7 17315667064933464387 23559900 14 18200046066851586462 23598294 1 18335415833027409578 27216 239 17342345795843810720 2748010 2 18119826724326869183 305870 269 18191865630492658570 3071541 236 18260542355398695715 5255222 1 17397556307458596165 53812653 166 18343305829657779769 54338 74 18120080930176539119 5706482 22 18339065021651455963 6333449 129 18412826910425955093 7097593 13 18115567289559105506 7364860 26 17837773326832142319 77492 1 17531529901127919476 81228 2 18268151052987817467 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 277.26 4.68 2.58 0.84 2.88 0.98 -0.11 -2.63 -0.77 -1.12 0.09 0.38 -0.04 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 603.36 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 151.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 6 9 7 3 2 10 4 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.57 17 0.15 18 0.15 19 0.15 2 -0.8 20 0.15 21 0.15 22 0.15 23 0.15 24 0.37 25 0.37 4 -0.14 6 0.2 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 donor 6 3 4 5 7 9 11 rings 6 3 5 8 10 12 13 rings 14 0 0 0 0 0 0 0 1 2