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2.6867 1.7396 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009FE9C500000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.2983 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 116.833 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17403146680020838368 1100329 8 18271235132117918716 11007060 377 18272090560870528380 12156800 1 17122497376259813523 12160290 23 17404324265083546429 12553582 1 17546459881342144239 12788726 201 17404842139771687192 13140716 1 18124890193994090482 140371 6 17186711720360341868 14081887 123 17186991004497763898 17138139 8 17126738192887279157 20587220 17 13635818224709486654 21421861 104 18052551975625992105 23559900 14 18040722467298400509 238 59 18340218422566256203 35225 105 17627221596078033723 4058900 60 18341055215124115537 463206 1 18264775350711750195 469060 322 17613157786235024463 550186 7 17024839689557137220 56638632 33 17826498973513881746 81228 2 17476081701047354478 9896288 288 17478035074882983634 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 613.13 7.22 6.2 2.48 2.32 4.71 0.01 -7.32 1.94 -5.63 2.27 0.71 1.11 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1252.494 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 349.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 4 51 17 45 24 7 18 39 42 49 47 13 12 26 50 16 31 22 27 21 25 33 48 53 10 55 23 15 9 30 32 35 40 43 20 19 29 3 46 52 36 8 5 11 41 2 28 44 34 1 38 14 6 37 54 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.56 10 -0.9 11 -0.99 12 -0.99 13 0.28 14 0.27 15 0.28 16 0.28 17 0.27 19 0.56 2 -0.56 20 0.27 21 0.28 22 0.28 23 0.28 24 0.56 25 0.27 27 0.27 28 0.14 3 -0.56 30 0.27 31 -0.06 32 -0.29 33 0.41 4 -0.68 44 0.36 47 0.36 48 0.36 5 -0.68 50 0.4 56 0.36 58 0.4 59 0.4 6 -0.68 68 0.15 69 0.36 7 -0.36 70 0.36 73 0.36 74 0.36 8 -0.9 9 -0.99 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 23 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 6 13 14 15 16 17 18 rings 6 3 19 20 21 22 23 rings 6 7 24 27 28 31 32 rings 33 11 11 0 0 0 0 0 1 1