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-1.0354 2.5454 -0.9948 2.1852 1.6166 -1.8871 -1.1518 -0.4943 1.7807 2.7853 3.8905 0.5695 -0.7058 -1.0184 -1.855 -0.2597 -1.098 -3.2853 -2.4294 4.8191 4.8003 4.6292 0.3161 2.0268 1.5081 -0.8398 -1.3102 -1.9068 -1.7222 -3.4853 -2.5858 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04198BEE00000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 154.6305 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.089 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18272644645293785734 10391435 84 17822572806981253265 10842051 180 17561083627464412069 11103572 95 16588289597629114473 11399510 152 18408608037203552912 1200032 147 17560814277091148852 12120059 9 17967526918081783931 12342043 65 18042127557891894174 12758862 11 17603581929664341637 12758862 56 16008756819050176109 13782708 43 18041286456575605618 13811026 1 18187361022291973901 14400156 96 18410007784299035068 15065858 18 18260540148787377757 15230672 131 15430038769426987673 15328684 2 17346604045559381387 15392192 104 17897180215359563720 15419008 91 17313377976899973045 15554971 5 17917994971469827393 15684389 69 17346601915630129045 16992779 147 18201440337569218128 20105231 36 18129103326128809422 21647283 7 18201446839384761241 21781055 127 16271662113676680774 21814621 53 18261396602919358905 21987483 16 18341898558376168299 249057 25 17417232274148930292 3178227 256 18410290295369587602 397830 11 18187088381356180480 4516262 110 18339359794527943076 474113 269 18340482275930338415 563151 74 18341899632064757640 58083652 198 18411702084635814561 6703917 75 15554178068598673157 9831232 110 17240492376864138170 9962374 69 18340761568758272494 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 789.51 34.62 4.16 2.9 62.74 1.36 2.27 6.27 0.29 -18.38 0.11 9.87 0.05 1.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1673.617 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 440 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 8 48 35 32 4 16 46 30 27 38 25 53 19 50 39 10 43 21 47 40 22 33 55 18 49 29 42 36 52 3 54 24 44 9 13 26 15 7 45 11 14 28 41 2 1 51 23 34 20 5 12 17 31 6 37 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 41 1 -0.56 10 -0.62 11 0.37 14 0.27 15 0.27 16 0.41 17 -0.14 18 0.72 19 0.41 2 -0.36 20 -0.15 21 -0.15 23 0.37 24 0.37 25 0.31 26 0.08 27 0.28 28 0.28 29 -0.15 3 -0.36 30 0.08 31 -0.15 32 -0.15 33 0.08 34 0.08 35 0.28 38 0.28 39 0.28 4 -0.36 40 0.28 5 -0.36 53 0.4 54 0.15 55 0.15 6 -0.81 64 0.15 65 0.15 66 0.15 7 -0.87 8 -0.84 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 14.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 41 hydrophobe 1 5 acceptor 1 6 cation 1 7 donor 4 7 9 10 18 cation 6 1 8 23 24 27 28 rings 6 17 20 21 26 29 30 rings 6 22 25 31 32 33 34 rings 6 6 11 12 13 14 15 rings 6 9 10 18 19 22 25 rings 41 0 0 0 0 0 0 0 1 4