7029 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 32 33 34 8 7 6 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 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 6 3 4 5 6 7 16 8 17 18 9 19 20 10 21 22 23 24 25 26 27 28 29 11 12 13 30 14 31 15 32 15 33 34 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 3 2 6 7 16 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 28 29 30 31 32 33 34 -0.0853 1.5729 1.2901 1.7022 2.7889 -0.0179 2.4235 1.9319 2.6774 -1.253 -1.3895 -2.2067 -2.5439 -3.3609 -3.5294 1.1458 2.5336 0.7939 3.7111 2.906 3.4001 2.2168 2.517 1.2136 2.9451 1.8064 1.7269 2.798 3.4732 -0.6528 -2.0861 -2.6774 -4.1279 -4.4284 -2.4574 0.4184 -0.5293 -0.2828 1.1765 -1.2338 -1.5417 0.6741 1.9015 -0.4254 0.7672 -0.9046 1.5224 -0.1493 1.0642 -0.0638 -0.9951 -0.8402 0.5873 1.9671 -1.1032 -2.2067 -2.2158 1.5016 1.0885 0.1574 2.4385 1.2439 2.6519 1.1442 -1.8442 2.4654 -0.5052 1.652 0.3739 -0.2447 0.8326 -1.5215 0.0476 0.489 0.9332 -2.646 1.3496 0.2668 0.9394 -0.6015 0.7321 -0.8088 -0.1421 1.8122 -1.5451 -1.7723 0.0004 -0.7029 1.1523 1.7835 0.0763 -2.6343 -2.6545 -3.6048 1.4448 2.2162 1.4246 1.6392 -1.1318 1.2542 -1.4905 -0.3031 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001B7500000009 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 41.343 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 11640471 11 17605275292516803636 12202030 40 15267051545859015559 13299463 15 16199879465331542300 13693222 7 18041287637670116871 13764800 53 18189350098565480339 14181834 199 18261107409923080210 15775835 57 18408887317235060209 16945 1 18046070624952007003 17357990 137 17676779750553965980 18186145 218 18413672400634745793 18522851 268 16845300440136327333 18981168 100 17969809512056256424 20279233 1 15338822141534137477 20511035 2 18114188535821031050 20559304 39 18267584594119591915 20671657 53 16342042895983330164 21028194 46 18259987050481598211 21130352 189 16950841384560204830 21731516 1 11815631739246398268 21947302 44 17988646323999721760 22169311 14 13623521359979198837 22802520 49 17844834562219781735 22854114 111 18335983078053647737 230 275 18114188531356868596 23175994 123 16082492138170415130 23402539 116 18129646638330313300 23419403 2 15310348453960958150 23557571 272 17984428700284910087 2748010 2 18337399321807368355 305870 269 18334288760520622450 430814 3 16952851433602292004 5262128 65 17346334677599780856 549884 4 18128836177954351504 7364860 26 18270957925790093610 8030462 33 18408329873519136347 81228 2 17832446545162034011 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 297.84 5.41 1.93 1.68 2.56 0.16 -1.29 -2.06 -0.46 -0.53 0.76 -1.42 -0.2 -0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 606.621 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 174.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 9 22 30 20 28 16 32 15 4 21 13 7 14 12 18 11 31 2 5 27 23 24 33 26 19 29 25 10 17 8 3 6 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 17 1 -0.57 10 0.09 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 2 -0.81 3 0.33 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 0.27 5 0.27 6 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 3 1 1 acceptor 1 2 cation 6 10 11 12 13 14 15 rings 15 1 0 1 0 0 0 0 1 2