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2.8913 3.8962 3.8995 5.024 4.7299 4.7185 3.6316 -2.5077 0.3185 1.2987 1.3104 -1.1022 -0.189 -0.0473 1.0968 2.0094 -1.3863 -1.0589 1.8873 0.1946 2.665 -1.5415 -1.5388 -2.2552 2.1738 2.1724 -2.5142 -2.5116 -2.9993 2.7583 2.7567 3.0497 -4.0396 3.0921 2.6599 3.1894 3.1892 -1.1735 -1.1686 -3.2079 -2.1993 -2.2024 1.9508 1.9482 -2.8876 -2.8828 2.9859 2.9832 3.5043 -3.938 -3.95 -5.0381 -0.0006 0.0013 -0.0012 0.0007 -0.0002 -0.0009 -0.0011 -0.0004 -0.0005 -0.0004 -0.0008 -0.0009 0.0012 0.0012 -1.2081 1.2078 -0.0013 1.2074 -1.2086 -1.2071 1.2089 0.0014 1.208 -1.2079 0.0004 0.0017 -0.0002 0.0021 -0.8948 0.8968 -2.1578 2.1568 -0.0037 -0.8872 0.8862 2.1551 -2.1568 -2.1544 2.157 2.1487 -2.1482 0.0008 -0.8739 0.8869 -0.0076 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000B7E6600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.7901 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410575072717362225 10074138 170 17118854776073323360 1100329 8 18052825745505317665 11578080 2 17387113309242509844 11963148 33 17903349652133923427 12236239 1 17605826147990648688 12293681 25 17823720726684763595 12422481 6 18193807441780305736 12553582 1 17974561399548677523 12592029 89 18338800146997638192 12788726 201 17468484707593086306 12839892 36 18194103334439904592 13140716 1 18339084774923533657 13149001 5 17829303823107408884 13257819 37 17828504779249943964 133893 2 18265073378455704312 13540713 4 18260545602895001397 13540713 5 18272373053748856105 138480 1 18338516318531816706 140371 6 17769661901638139413 14223421 5 18410854391003103977 14466204 15 18268422602438013136 14790565 3 17905050600879805277 14955137 171 17763490325770639873 16752209 62 17905044012525969624 17492 89 18410853274686971923 1813 80 18055077558050754950 19591789 44 17546165663329458491 20028762 73 17262167328913947591 20510252 161 17259056295538760994 20567600 347 18191870235061629162 20600515 1 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7364860 26 18341894082529011584 81228 2 17407128660058821050 9709674 26 18409448094404612763 9981440 41 18119530092157363722 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 508.39 8.68 5 1.07 8.32 1.2 0 0.12 0 -6.4 0 -1.11 -0.11 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1131.551 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 36 1 -0.57 10 0.72 11 0.05 12 -0.02 13 0.69 14 0.3 15 -0.15 16 -0.15 17 0.3 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 0.15 3 0.33 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.42 40 0.15 41 0.15 42 0.15 5 -0.42 6 -0.09 7 -0.2 8 0.06 9 -0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 2 acceptor 1 3 cation 5 3 6 7 8 9 rings 6 11 15 16 20 21 22 rings 6 12 18 19 23 24 25 rings 6 4 5 6 8 10 13 rings 26 0 0 0 0 0 0 0 1 1