112072 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 8 8 8 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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 12 13 14 14 14 15 16 16 16 17 17 11 31 11 12 8 12 21 10 15 16 13 15 17 32 33 9 11 18 10 19 20 13 14 22 17 23 24 25 26 27 28 29 30 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 8 4 9 11 18 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 27 28 29 30 31 32 33 -1.4315 0.4023 -2.0567 -0.8175 2.8649 2.5554 -4.8032 0.192 1.5365 2.0615 -0.2506 -1.8724 1.8747 -2.792 3.1413 3.3526 -3.9574 0.2975 2.2775 1.422 -0.7925 1.2918 -3.166 -2.195 3.77 3.9194 4.0028 2.4992 -4.5549 -3.5834 -1.6775 -5.1817 -5.6041 2.8359 3.6603 0.3152 0.3304 -0.7147 -2.5625 -2.4287 1.2561 1.0077 -0.3857 2.6957 -0.0657 -1.5149 -1.0404 -2.0469 0.1436 -1.4852 1.1252 1.7455 1.1777 0.0229 -1.6483 -0.5517 -1.9086 -2.5862 -0.4517 0.9016 0.6069 -0.6192 -1.9629 3.7786 -1.9827 -2.6758 -0.861 0.1723 1.5125 -0.4496 0.544 -0.6484 -0.198 0.0057 -0.6926 -0.4903 -0.2124 0.3596 -1.2165 -0.3547 0.4094 1.5974 0.5226 1.0897 -0.3611 -1.7725 -1.4179 -2.1162 -1.2631 -0.6606 1.1049 2.318 1.1537 2.0977 0.8293 1.435 -0.9755 -1.0326 0.3818 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001B5C800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 16.933 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.731 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 116883 192 18337108965139073949 12363563 72 18260833700067944915 12400797 245 18343863324902671014 12500047 106 17615686237729206604 12553582 1 18337125534938265739 13083527 12 18261662779343594152 14848160 33 18334857276989601099 15279308 132 17187844221557915740 15422964 175 18411697673208587631 15885798 251 18335428932999285489 16752209 62 17753334171177404361 17134986 127 9583522018430224634 17834072 14 18338219510347630351 20645477 70 18119807173836522415 20671657 53 18408886274106704987 20871998 22 18410857667878521481 21452121 199 18334010601343157544 21665056 4 17400925193610794420 2255824 54 17978519955072990093 23184049 29 18336547097279709262 23419403 2 17608330792365123452 23526113 38 17459189741144355097 23557571 272 18267856207835599136 23559900 14 18194392291687481420 257057 1 18409450271567805957 2748010 2 18199179590778654140 3060560 45 17905052803965523781 6049 1 17986109609283133726 6338986 31 18409731755181716093 7364860 26 18123474044745714897 81228 2 18191029997382037905 9709674 26 17981878649568397654 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 312.32 6.64 3.55 1.13 5.44 2.56 -0.25 -6.88 -1.39 0.46 0.63 -0.54 -0.07 0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 631.438 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 184.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 61 42 13 17 38 52 25 10 88 63 29 30 12 79 43 86 19 53 89 3 27 36 22 81 91 24 82 69 55 41 75 54 7 28 84 39 64 21 2 87 46 16 67 56 80 40 20 5 37 60 65 45 78 83 85 9 23 34 90 77 33 72 51 50 26 31 35 4 62 70 76 57 71 47 32 18 49 59 58 66 73 74 48 6 11 15 68 8 14 44 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.65 10 -0.33 11 0.66 12 0.57 13 0.08 14 0.06 15 0.04 16 0.26 17 0.27 2 -0.57 21 0.37 22 0.15 25 0.15 3 -0.57 31 0.5 32 0.36 33 0.36 4 -0.73 5 0.05 6 -0.57 7 -0.99 8 0.36 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 7 cation 1 7 donor 3 1 2 11 anion 3 5 6 15 cation 5 5 6 10 13 15 rings 17 1 1 0 0 0 0 0 1 2