5469190 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 8 7 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 12 12 12 13 14 14 14 11 3 8 12 4 15 10 11 14 16 9 13 10 13 24 25 10 11 17 18 19 20 21 22 23 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 4 -1 3 10 9 7 2 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 -3.4528 3.0659 2.1477 0.8672 -1.6986 -1.8819 0.381 2.971 -1.4151 0.0438 -2.2996 4.4175 -0.771 -2.375 2.3147 -0.7319 4.5425 4.6645 5.1619 -0.8839 -1.8087 -2.3868 -3.3974 2.0083 3.5325 0.3533 0.8132 -0.2519 0.1695 1.7393 -1.7984 -2.0807 1.2434 -0.6269 -0.7784 0.5383 0.2954 -2.6303 3.0143 -1.0278 1.7419 -0.0454 -0.5413 1.0855 -3.6983 3.6673 3.446 2.901 1.5217 2.0853 -0.509 -0.2165 -0.4764 -0.4162 0.1999 0.3171 0.1141 1.1475 0.0167 -0.1212 -0.1266 -0.4275 0.3634 0.1347 0.1652 0.5111 -1.4626 0.2389 -0.2705 0.6015 -0.5337 1.1384 -0.2333 1.3337 1.2722 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053740600000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.2491 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.939 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18270682090564216000 124424 183 18131355219977145270 12716758 59 18412263969178688394 13380535 76 18410855447396715126 13764800 53 18334582373001026091 14648413 74 17688595957547228539 17846911 113 18410568509416451337 20510252 161 18339366390990411426 20671657 1 17619073832843615197 21524375 3 18339921498354675063 2306618 200 18201451306107816746 23402539 116 18342170111629817559 23559900 14 18342458179940424852 2748010 2 18118977896970804311 305870 269 18190744120015901744 3071541 12 17905893573904723775 3071541 236 18187357783280035915 6333449 129 18339927111803214263 7364860 26 17908985400770653103 81228 2 18193288596255397371 84936 182 18053374397280469497 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 247.38 5.92 2.83 0.73 6.02 0.11 0.08 3.45 -0.5 -2.28 0.52 0.26 0.1 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 500.526 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 147.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 44 51 34 27 50 35 43 10 42 18 49 46 13 36 45 23 48 20 47 9 19 38 28 25 37 2 40 14 26 11 1 21 22 7 30 16 33 24 17 32 41 12 39 4 29 6 8 31 5 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.57 10 0.66 11 0.63 12 0.27 13 0.6 14 0.3 15 0.36 16 0.37 2 -0.27 20 0.06 24 0.36 25 0.36 3 -0.31 4 -0.5 5 -0.73 6 -0.66 7 -0.66 8 -0.72 9 0.45 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 5 donor 1 6 acceptor 1 8 donor 3 4 7 10 cation 3 6 7 13 cation 5 6 7 9 10 13 rings 14 0 0 0 1 1 0 0 1 7