11082 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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 7 8 11 14 26 14 7 9 11 10 24 25 10 15 9 12 13 14 16 11 17 18 19 20 21 22 23 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 5 10 15 1 1 9 5 14 8 16 2 1 10 6 7 11 17 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 0.5847 1.8091 -2.8537 -1.5481 0.5235 3.1968 1.2316 -1.0623 -0.69 2.5356 1.643 -1.9141 -1.7441 -1.7119 1.1138 -0.4705 3.2097 -1.4769 -2.0367 -2.9217 -1.9241 -1.1418 -2.7166 3.9244 3.6382 -3.5379 2.0881 -2.0182 -1.0851 -2.0489 -0.4941 0.8254 0.6185 1.257 -0.2207 0.0117 -1.0843 1.4978 1.8728 -1.22 0.6205 -0.4114 -0.3688 1.0377 2.5689 1.0843 2.9455 1.7494 1.4053 0.3285 1.6639 -1.732 0.1279 -0.8972 -0.6551 0.9458 0.3656 -0.5437 1.0057 -0.1298 -0.3773 0.4699 -0.1457 1.1239 -1.3529 0.0629 2.0932 -1.4365 1.2441 2.0172 1.3248 1.0046 -1.215 -2.2605 -1.541 -1.0558 -0.1688 -0.3803 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002B4A00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 43.7738 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.65 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 16966329470611064789 11206711 2 18409725200898274268 12138202 97 18262223422482554052 12423570 1 14244502824007649188 12524768 44 18198059179618456324 12897270 3 18337107989980732094 13299463 15 18411414042237181628 13380535 21 18270135516978014584 13380535 239 18411706473786065548 14614273 12 18335413578090568108 14817 1 13749584491298598169 15001771 113 18339086015784005633 15490181 7 17902789661395864737 15852999 172 17979597235828521216 161256 15 18194392527262154433 16945 1 18270969071124432947 20082192 1 18262791870163153048 20201158 50 18339350972179391183 20525323 117 18412825798008332936 20588541 1 18337953497179507451 21501502 16 18341615871674867282 22721475 48 18339644541699403467 22802520 49 18128543669496593614 2334 1 18411979122410031122 23419403 2 14323773038188040642 23552423 10 18336265618045259858 23559900 14 18269541751541794634 241688 4 18267579113656919649 2748010 2 18341892939988778038 5084963 1 17625241031859885177 81228 2 18335421270587783977 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 264.39 3.72 2.36 1.09 1.14 0.16 0 0.24 0.47 -0.73 0.12 -0.3 -0.2 0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 541.904 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 155.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.45 10 0.26 11 0.58 14 0.66 2 -0.57 24 0.36 25 0.36 26 0.5 3 -0.65 4 -0.57 5 -0.59 6 -0.93 7 0.44 8 0.23 9 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 3 3 4 14 anion 3 8 12 13 hydrophobe 7 1 5 7 8 9 10 11 rings 14 3 3 0 0 0 0 0 1 1