5184 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 8 8 8 8 7 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 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 6 7 12 14 14 16 40 8 9 13 7 8 23 9 24 10 25 11 26 12 27 28 12 29 30 31 32 33 34 15 16 17 35 36 37 18 19 20 38 21 39 22 41 22 42 43 1 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 2 1 1 1 2 1 2 1 1 1 1 6 1 7 8 23 3 1 7 1 6 9 24 3 1 8 5 6 10 25 3 1 9 5 7 11 26 3 1 15 14 16 17 35 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 4.9965 0.1202 -0.8843 -1.0204 3.9394 4.0204 3.6548 3.8562 3.2828 2.4132 1.7758 1.3551 5.2885 -0.9354 -2.1804 -2.2252 -3.4404 -4.0877 -3.9009 -5.2436 -5.0567 -5.7279 3.7073 3.0634 4.5842 3.5562 2.2287 2.2811 1.5167 1.2386 1.2039 5.6968 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7997964670405498211 10366900 7 18202003252297087658 11045515 52 17822009809446270653 11089746 13 13767923554901942492 11796584 16 17676483978079721283 12236239 1 17749103396166802034 12363563 72 18410862074931867569 12516196 113 18410572929264749169 12633257 1 16702297970749326487 128620 24 18334014994857194581 12916754 54 18340491071221721288 13533116 47 18335699429728858074 13544653 18 18131632292301388201 13583140 156 17845358960599475772 14251758 9 11959741446859679289 14341114 328 15123511445345911547 14528608 73 15791734121919450839 14849402 71 15266479860322390866 15183329 4 16298379155057133215 15375358 24 12179847186403092289 15788980 27 18201436952337681983 17349148 13 17967820418323162827 17492 89 18268150864373324918 17844677 252 18408889520600840365 17870717 6 17967251984303341435 1813 80 18131359634998297501 18222031 100 18271517693689375329 18785283 64 16844430799611248848 19489759 90 17095238129528191533 19862831 5 17240203222680411897 200 152 17967249806401046209 20645477 70 18411422783007676198 22646028 1 18131350795491034231 22950370 63 18342179981511934849 23402539 116 18409730634506572637 23402655 69 14634871941990046970 23522609 53 17415870060609403665 23557571 272 18270118998645103301 23559900 14 17895471539919854693 29717793 49 18187081732662247879 300161 21 16081359770090017883 3004659 81 17894346670267086610 312423 11 18338248089060426956 34797466 226 17894917364399717327 4340502 62 18341326778117276714 465052 167 18272375312522053719 495365 180 12685087103340949168 5104073 3 18200592497553756856 5283173 99 17968366867424014909 7495541 125 17918269853307533928 960060 61 15213020427620648698 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 424.29 13.45 1.88 1.27 3.6 0.95 -0.07 -5.13 1.58 0.27 -0.03 -0.01 -0.17 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 916.463 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 234.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 43 139 71 42 122 153 102 18 138 84 156 24 36 17 28 131 59 145 62 130 47 88 154 132 163 147 69 121 179 161 165 5 146 141 167 162 144 158 89 173 51 73 93 177 109 44 166 76 159 53 98 50 68 120 61 157 129 77 119 48 133 143 12 82 142 108 11 7 74 30 124 75 169 2 96 180 95 117 8 63 112 116 136 31 168 26 128 57 35 21 13 60 34 27 106 81 92 37 178 80 52 174 101 29 79 87 148 40 65 58 100 176 150 94 9 45 14 55 97 70 46 135 125 104 151 86 25 66 152 107 115 164 72 64 105 113 127 83 39 175 149 33 103 90 91 3 20 114 49 56 160 23 85 126 32 6 155 170 54 137 99 171 123 19 22 16 172 38 111 110 140 78 67 118 10 15 4 134 41 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 28 1 -0.3 12 0.28 13 0.27 14 0.66 15 0.2 16 0.28 17 -0.14 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 0.1 24 0.1 3 -0.57 38 0.15 39 0.15 4 -0.68 40 0.4 41 0.15 42 0.15 43 0.15 5 -0.81 6 -0.05 7 -0.05 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 cation 6 1 5 6 7 8 9 rings 6 17 18 19 20 21 22 rings 8 5 6 7 8 9 10 11 12 rings 22 5 0 5 0 0 0 0 1 1