78250 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 4 5 5 5 6 7 8 8 9 9 10 10 11 12 18 12 4 6 14 7 6 7 8 9 12 10 13 11 15 11 16 17 1 1 2 1 1 1 2 1 1 2 2 1 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 3.3984 2.3379 -0.1541 1.1333 -0.273 -1.0488 1.057 -0.9053 -2.4452 -2.3051 -3.0601 2.2651 -0.3347 -0.3567 -3.0299 -2.81 -4.1455 4.2095 -0.2386 1.772 -1.9657 -1.5815 0.2241 -0.9297 -0.2487 1.4786 -0.9086 1.5222 0.3477 0.5282 2.4021 -2.9575 -1.8217 2.4848 0.4097 0.3133 0.0002 0.0017 0.0006 -0.0007 -0.0008 0.0003 -0.0013 -0.001 0.001 -0.0002 0.0003 -0.0001 -0.0016 0.0014 0.0019 -0.0004 0.0007 0.0015 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000131AA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 19.9176 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.679 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18411135827193350653 13380535 76 18410290272671209875 14325111 11 18410855477429584128 15775835 57 18336553732872585580 16945 1 18410575041913950471 193761 8 17762055441336718529 19973954 147 18339364037464422937 20871998 184 18056204802235025015 21028194 46 18407762533998498628 21040471 1 18410575097579746246 21501502 16 18266456512385258339 23402539 116 18270667762015136311 23402655 69 18196636425296189469 23463225 33 18334292024890861570 23552423 10 18264488395245999783 23559900 14 18272376361300747348 2748010 2 17619064375214684151 369184 2 18409728495196095297 5084963 1 18202284710141206832 528886 8 18411131429194182465 6333449 129 18412543223651850245 7364860 26 18126002663512272958 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 225.25 4.4 1.85 0.59 1.15 0.05 0 -0.96 0 -0.06 0 -0.06 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 497.956 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 122.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 17 1 -0.65 10 -0.15 11 -0.15 12 0.81 13 0.15 14 0.27 15 0.15 16 0.15 17 0.15 18 0.5 2 -0.57 3 0.3 4 -0.71 6 -0.15 7 0.2 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 3 1 2 12 anion 5 3 4 5 6 7 rings 6 5 6 8 9 10 11 rings 12 0 0 0 0 0 0 0 1 3