15884 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 26 27 28 29 30 31 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 12 13 13 13 7 31 3 4 5 6 7 8 14 15 16 17 18 19 20 21 22 9 10 23 11 12 11 13 24 25 26 27 28 29 30 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 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 26 27 28 29 30 31 -0.5972 -1.9808 -0.4362 -2.4098 -2.5504 -2.6374 0.1441 0.2677 1.5372 1.6608 2.2956 2.2351 2.4711 -3.5058 -2.0759 -2.0878 -2.0611 -3.6225 -2.4516 -3.7197 -2.2244 -2.4952 -0.1555 3.3818 1.9759 1.9744 3.3245 3.5132 2.4597 2.0726 -0.0319 -2.1874 0.2961 0.196 1.7795 -0.4046 -0.3663 -1.0426 1.3702 -1.1138 1.2989 0.0569 -2.434 2.551 1.8514 2.3141 2.3165 -0.0394 -0.1966 -1.4931 -0.1908 0.0462 -1.4499 2.3652 0.0041 -3.0108 -3.0059 -2.3156 2.3583 3.0078 3.2682 -2.9749 -0.0064 0.0011 -0.0004 0.0039 1.2537 -1.23 -0.0035 0.0009 -0.0055 -0.001 -0.0041 -0.0097 0.001 0.0146 0.9014 -0.8966 2.1647 1.3567 1.2387 -1.242 -2.1582 -1.2665 0.0005 -0.0073 0.8843 -0.9064 -0.0102 0.2776 -0.9937 0.7266 -0.008 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003E0C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 50.811 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18338519745857618892 10130415 120 17900261901211744738 10967382 1 18410855494577798324 11471102 22 18263101983981475499 12524768 44 18333730238493788756 12932764 1 17989489627800958153 13380535 21 18194700377885841182 13380535 76 18265604567088586922 14614273 12 17974275831357039287 14648413 74 18335986354834405441 15490181 7 18339367482017514964 15490181 8 18338230565503740328 15775835 57 18130231561574135473 16945 1 18410856589905014210 17841504 4 18263652779072155227 17990270 104 18337107856662705162 193761 8 18338799034617101262 19973954 147 18408888403977856681 20510252 161 17549827028623672104 21040471 1 18338799034569492068 21501502 16 18411136901119927341 21524375 3 18056477494267209704 2334 1 18266741273175344264 23402539 116 17335898371222030478 23419403 2 16609615668867543505 23552423 10 18412259523655292005 241688 4 17834957473479649138 2748010 2 18122900928673022436 5084963 1 18059847355408411979 528886 8 18194397801508004107 63268167 104 18341612564333641705 6333449 129 17836365226225820320 7364860 26 18342175557690384000 81228 2 17043171039841575650 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 261.66 4.17 2.6 0.85 0.98 0.06 -0.01 0.58 0.04 -1.9 0 0.63 -0.1 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 541.493 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 153.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.53 10 -0.14 11 -0.15 12 0.14 13 0.14 2 0.14 23 0.15 24 0.15 3 -0.14 31 0.45 7 0.08 8 -0.15 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 donor 4 2 4 5 6 hydrophobe 6 3 7 8 9 10 11 rings 13 0 0 0 0 0 0 0 1 3