60159559 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 51 52 53 9 8 8 8 7 7 7 7 6 6 6 6 6 6 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 2 2 3 4 4 5 5 5 6 6 7 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 26 26 27 27 29 29 29 30 30 30 23 8 14 15 28 30 11 13 15 14 16 15 17 40 16 10 11 14 31 12 32 33 34 35 13 36 37 38 39 18 19 20 21 22 23 41 24 42 26 43 27 44 25 25 45 29 28 46 28 47 48 49 50 51 52 53 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 9 10 11 14 31 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 2.5428 -1.9243 -2.2136 4.9566 -3.6823 -1.3026 -1.778 -0.5375 -3.7793 -4.5189 -4.0434 -4.3309 -4.5255 -2.2937 -2.5253 -0.2455 -0.3782 1.0909 0.4137 0.2065 2.1796 1.3014 1.7904 1.5831 2.3751 3.4787 2.6004 3.6892 3.847 6.0238 -4.256 -4.2123 -5.5932 -5.1087 -3.4972 -5.0251 -3.3157 -5.5682 -4.2894 -2.2684 0.0235 -0.3994 2.0489 0.4713 2.0245 4.2785 2.7583 4.1697 4.3814 4.1408 6.9597 6.0357 6.0042 2.2415 -2.3653 2.0531 -1.4781 0.9201 -1.2869 1.9945 -2.533 -1.2937 -1.8171 0.2211 -0.951 0.5341 -1.6203 1.696 -1.8693 2.2031 -1.7677 2.1175 2.4953 -1.9919 -1.4463 2.3242 2.702 2.6166 -1.8949 -1.3494 -1.5737 2.838 -1.7189 -1.7829 -2.8472 -1.8487 0.406 0.6112 -1.2751 -1.1106 0.7437 1.1244 2.0412 1.8692 2.564 -2.237 -1.2696 2.9274 -2.0791 -1.0983 3.5879 1.9014 3.1989 -1.6013 -0.9781 -2.7461 1.575 -1.8889 1.7766 1.3308 0.4011 -0.0269 -0.5008 -1.7863 -0.6916 0.5671 -0.8406 1.8238 1.5317 -0.8143 0.6375 -0.6638 -0.589 -0.1527 0.5561 -1.8213 -0.9954 1.1882 0.4689 -1.9084 -0.7633 -0.4972 1.6865 0.8438 -0.8608 0.4146 -1.5536 0.784 0.3417 -1.026 -1.7016 2.6069 2.2084 1.2658 2.4224 -1.3879 1.535 -2.7212 -2.0467 1.8679 -2.8756 -1.2064 2.7318 -0.131 -0.6703 -1.8521 0.9704 -0.3922 0.035 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395F64700000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.6102 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11513181 2 17775005678241086526 11578080 2 17313372440407209463 11595378 159 18044647608198845970 11963148 33 17686063103796809171 12107698 1 18335141986308437475 12156800 1 14112499284792586678 12422481 6 18193528217298074632 13140716 1 18412830187987142443 133893 2 17970658305163755305 13583140 156 17968088677991777227 14020679 6 17824279107199066257 14955137 171 18341622469013601042 18336668 15 18411978044721406280 20642791 178 18336277751270011317 20691752 17 17821446880418558765 20905425 154 18198063775170082143 21033648 29 17559658573551853411 21360443 120 17825398624974618796 2818148 4 18126001813499138387 3380486 77 17540761348862633282 445580 44 17972850628301701874 469060 322 17968659294477211010 57091435 65 18340214088701459909 581034 39 17560798866099709854 5895379 119 17916881139956700152 6287921 2 18059585624401791975 7064713 232 18059575733070958457 9925002 15 17844510313996580303 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 572.58 9.47 4.19 1.83 0.92 2.1 0.02 -4.36 3.32 3 -1.11 -0.41 -0.03 -1.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1236.82 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 315.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 5 68 113 140 141 117 12 70 21 11 143 106 144 56 64 138 33 28 102 112 36 130 61 127 136 46 62 105 2 1 25 82 32 48 41 80 50 119 16 22 78 63 94 87 58 53 29 108 65 52 132 74 38 96 9 10 146 124 109 129 40 57 44 39 54 142 134 111 114 15 76 145 86 92 84 14 95 98 47 13 125 135 99 120 103 35 60 137 73 20 26 88 17 121 116 59 3 100 8 27 4 131 6 49 69 71 45 83 97 24 77 89 147 118 7 19 43 34 93 104 107 123 139 23 115 30 51 31 91 122 81 75 101 66 18 128 90 126 133 37 67 148 42 55 110 72 85 79 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.19 11 0.3 13 0.3 14 0.3 15 0.69 16 0.46 17 0.12 18 0.05 19 -0.15 2 -0.02 20 -0.15 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.08 29 0.14 3 -0.57 30 0.28 4 -0.36 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.66 6 -0.57 7 -0.55 8 -0.41 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 7 donor 3 6 8 16 cation 5 2 6 8 14 16 rings 6 17 19 20 23 24 25 rings 6 18 21 22 26 27 28 rings 6 5 9 10 11 12 13 rings 30 1 0 1 0 0 0 0 1 2