5032 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 8 7 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 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 4 21 3 9 18 4 6 13 5 14 7 8 15 16 17 10 19 11 20 22 23 24 12 25 12 26 27 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 3 2 4 6 13 3 1 4 1 3 5 14 3 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 -1.1048 -3.1613 -1.7438 -0.8642 0.6212 -1.504 1.2554 1.3125 -3.4536 2.6242 2.6813 3.3372 -1.5259 -1.0713 -0.4987 -2.2035 -1.6397 -3.4131 0.7078 0.8281 -2.0182 -3.1438 -3.024 -4.5395 3.1348 3.2361 4.4027 -0.8055 0.0083 -0.0869 0.1879 0.1644 -1.4758 1.3371 -1.0293 1.3146 1.3153 -1.0511 0.1212 0.6523 1.1593 -1.5624 -1.667 -2.2742 -0.7224 2.2707 -1.9601 -0.6936 1.4066 2.132 1.4591 2.2279 -1.9813 0.1042 -1.5486 0.3211 0.6923 -0.5482 -0.2575 1.2873 0.1136 -0.3698 -0.2426 0.3811 -0.1021 0.2734 1.4742 -1.0094 1.7103 2.1101 0.5495 -0.3427 0.2028 -0.649 -1.8608 -1.2877 0.3466 -0.2338 0.6743 -0.1832 0.4828 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000013A80000000A Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.2934 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.374 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17988646259495811726 10608611 8 18408322211197714745 124424 183 18409165476570696056 12500047 106 18113618980007103907 12897270 3 10663822949054693993 12932764 1 17916871351510032688 14325111 11 18412544323068642865 14993402 34 17418093204501028796 15219456 202 18335706056625642048 15775835 57 17775003539447430008 16945 1 18271258122423388650 18186145 218 18335702676845180061 20201158 50 18408606933264393530 20645464 45 18186517713451639939 20715346 28 18340218460899104458 20871998 22 17842282458931473078 21501502 16 17896046622728268580 23402539 116 18409724067923557357 23402655 69 18200585909206202277 3248919 1 18040994106720290796 369184 2 18413107290180788963 5084963 1 15769509611745555445 57812782 119 18411699876943164865 63268167 104 17988926690843020296 69090 78 18411135853453927235 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 236.1 5.42 1.49 1.01 0.99 0.03 0.11 1.16 -0.56 -0.02 -0.21 0.37 -0.29 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 477.464 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 138.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 10 6 15 16 2 17 19 3 7 5 14 1 8 11 4 9 18 13 12 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.68 10 -0.15 11 -0.15 12 -0.15 18 0.36 19 0.15 2 -0.9 20 0.15 21 0.4 25 0.15 26 0.15 27 0.15 3 0.27 4 0.42 5 -0.14 7 -0.15 8 -0.15 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 1 donor 1 2 cation 1 2 donor 6 5 7 8 10 11 12 rings 12 2 0 2 0 0 0 0 1 1