295 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 15 8 8 8 8 8 8 8 7 7 7 7 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 2 2 3 4 5 5 6 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 20 21 3 4 6 7 15 17 14 18 16 30 33 22 17 19 20 19 23 32 20 21 22 23 23 34 35 15 16 24 18 25 17 26 27 28 29 21 31 22 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 14 3 15 16 24 3 1 15 2 14 18 25 3 1 16 5 14 17 26 3 1 17 2 9 16 27 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 35 -3.7158 -1.3648 -2.5006 -3.7388 -0.962 -5.0459 -3.6032 4.2432 0.6191 2.7478 1.3784 4.6157 4.8659 -2.4303 -2.6192 -0.9976 -0.3235 -3.7567 1.9539 0.3138 2.4077 3.8142 4.0986 -3.1579 -2.7466 -0.4982 0.235 -4.7263 -3.6666 -1.4385 -0.6925 2.4139 -5.1915 4.4573 5.8661 -1.1643 0.8631 -0.2355 -0.8779 3.0056 -0.4307 -2.6147 -2.5615 0.0909 1.2102 -2.0193 -0.2765 2.0653 1.1218 1.2749 1.5869 1.2051 0.475 0.1468 -1.249 -1.1392 -1.4147 0.9374 1.7106 2.3331 1.1545 2.0427 0.9128 0.4643 3.2353 -1.6074 2.1681 0.5225 2.9925 2.0028 0.5348 -1.4471 1.0493 -1.0566 0.9391 1.0923 0.9029 0.1204 -0.3886 -0.0268 -0.3188 0.2324 0.3262 0.6301 -0.8753 0.8108 -0.5116 -1.4911 -0.1773 -0.4677 -0.1361 0.0791 0.1797 1.197 -1.137 1.6844 -0.9456 -1.2352 -2.582 1.7551 -0.6358 -0.0526 0.9151 0.2841 0.482 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000001270000000D Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.6537 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.541 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11405975 8 18264204712534773400 11552529 35 17844808272999919007 12633257 1 18125734391206475800 12788726 201 17912349945460352649 128620 24 18412824698454546204 12916754 54 18339641135985386710 13009979 54 17630048153417145130 13140716 1 18339648819407592178 13224815 77 18410859845495499454 13544653 18 18409450314754660943 14223421 5 18270687441608014372 14289901 80 18059006186137362906 14341114 176 18410582755743772962 14341114 328 17846223271212357433 14787075 74 18264208195774070096 14790565 3 17617387615777776332 15196674 1 18411136917925016270 17349148 13 17822295699353299214 17492 89 18340206280615147642 17834072 14 18040431096642543693 19050596 39 18271247101664063584 19141452 34 18334866047824230395 200 152 18271514321823543709 20681677 274 18337389349188556770 21682296 61 17843685461612510118 221490 88 18410012096625002062 22393880 68 17749662978992931594 23557571 272 17603583045416724637 23559900 14 18334850572566134010 26918003 58 18408599236630160393 312423 11 18271254811536554804 350125 39 18410579505060132822 392239 28 18200875213707600016 474229 33 18339642355930243430 5104073 3 18339357470691536736 5283173 99 18188760635937846005 9709674 26 18197499523783937358 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 411.19 9.77 2.53 1.09 3.48 0.16 0.14 2.2 -1.11 0.66 -0.56 -1.32 -0.16 0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 894.204 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 13 85 107 106 62 79 99 89 42 92 90 94 83 30 101 6 69 12 25 110 77 11 76 64 14 102 61 100 36 78 4 45 18 40 111 20 75 5 51 91 1 52 38 29 10 108 55 26 35 9 97 68 70 47 8 32 54 58 2 104 22 95 93 103 39 63 16 71 43 112 67 41 109 28 96 59 48 34 27 56 3 66 46 17 19 31 50 7 72 98 15 88 80 87 65 53 23 105 81 86 24 33 84 49 74 73 57 37 44 82 21 60 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 1.51 10 -0.53 11 -0.57 12 -0.66 13 -0.85 14 0.28 15 0.28 16 0.28 17 0.54 18 0.28 19 -0.07 2 -0.56 20 0.04 21 0.14 22 0.87 23 0.55 3 -0.55 30 0.4 31 0.15 32 0.4 33 0.5 34 0.4 35 0.4 4 -0.55 5 -0.68 6 -0.77 7 -0.7 8 -0.57 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 donor 1 12 donor 1 13 donor 1 2 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 9 11 20 cation 5 2 14 15 16 17 rings 5 9 11 19 20 21 rings 6 1 3 4 14 15 18 rings 6 10 12 19 21 22 23 rings 23 4 0 4 0 0 0 0 1 6