11056766 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 8 8 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 17 19 50 19 5 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 16 40 41 17 42 43 18 44 45 19 46 47 48 49 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 1 19 15 46 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 -8.4684 -6.7209 -7.6808 2.0299 0.7147 3.2708 -0.5206 4.5865 -1.8365 5.8304 -3.0771 7.1114 -4.3902 8.3568 -5.6352 9.6357 -6.9287 10.8764 -7.1542 2.0127 2.1024 0.6171 0.7528 3.2619 3.2238 -0.5586 -0.4228 4.6029 4.6191 -1.818 -1.911 5.8175 5.8108 -3.0046 -3.0953 7.1313 7.1181 -4.4386 -4.3741 8.3266 8.3607 -5.5389 -5.6681 9.6635 9.6476 -6.9484 10.8956 10.9113 11.779 -6.8707 1.4761 -1.9876 -1.1775 0.499 -0.1716 -0.328 0.6897 0.377 0.0198 -0.4327 0.8475 0.3235 0.1736 -0.4697 0.9938 0.2999 0.3501 -0.4996 -0.9833 0.692 1.4754 -1.1272 -0.4055 -0.5561 -1.2881 0.9241 1.6452 0.5919 1.3446 -0.1705 -0.9577 -0.6462 -1.3969 1.8267 1.0332 0.5216 1.2957 -0.8081 -0.0031 -0.6865 -1.4333 1.9976 1.127 0.5361 1.2522 0.2423 -0.7271 -1.4439 0.0697 -2.8697 0.0731 0.6306 -1.2627 -0.2589 0.156 0.0878 -0.1205 -0.2594 0.2932 0.1133 -0.0536 -0.2469 0.3621 0.1533 0.002 -0.1758 0.4944 0.189 -0.177 -1.3385 0.236 -0.3736 1.2271 1.1608 -0.4406 -1.1915 0.4094 -1.3351 0.2568 1.3733 -0.1991 1.1889 -0.4087 0.4354 -1.1346 -1.3254 0.261 -0.1229 1.4446 1.2281 -0.3708 0.4351 -1.0875 -1.246 0.367 1.5835 1.2596 -0.3638 -0.0538 0.2288 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A8B67E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.319 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.429 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11315181 36 17846782906543010553 11638347 137 17132119014437656030 12091667 2 18186241724071533769 14202775 3 18409172096013059522 14251764 18 18187081750147955250 14251764 46 18410575080373399368 15510794 2 18130792231443261462 16120349 18 17894915166284213092 20621476 8 11963391851792621608 21095086 128 18412544302348206350 21315763 28 18409167706160304780 21362267 2 14129626636193230798 21362267 20 18408040732433492050 21362267 313 18265610988803251304 22224240 67 18334294275749364218 232437 2 18335421254041040730 23521765 1 18341895182446931688 23581129 1 18409449171882150312 246663 6 17704355472551491056 28498 318 12396295955437914544 33684 2 18260548910230634056 59521270 166 18260542300587085551 59682541 35 17989203759689557554 67123 10 18412263939620241360 8209 1 18333452032557019488 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 385.21 39.73 1.21 0.74 50.72 0.27 0.06 3.12 0.36 -3.13 0 -0.63 0.09 -0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 692.828 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 248.6 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 42 46 40 58 41 52 15 12 53 13 35 62 30 9 18 49 47 38 28 4 17 29 34 20 31 63 54 11 27 24 6 5 50 2 60 26 51 59 7 21 19 64 48 37 55 61 44 43 10 57 32 39 16 14 3 25 23 45 33 36 8 56 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 -0.23 17 0.29 19 0.66 2 -0.65 3 -0.57 50 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 19 anion 19 1 1 0 0 0 0 0 1 1