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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 0.0145 -4.3112 2.9815 -1.2424 -4.9108 -5.1145 -5.2743 2.6742 3.3847 5.6537 -3.5335 1.6623 -1.2583 -0.5356 -2.7377 0.9122 -4.4214 -1.1105 -3.0426 -1.7032 -4.8703 -5.6064 -3.463 1.8513 -0.7974 4.283 -2.5506 -1.219 4.458 5.133 5.4828 6.1577 6.3327 6.721 -0.7881 -0.5547 -2.8002 -3.1432 1.3783 0.9425 -3.8725 -0.0747 -1.6959 -1.4395 -5.7512 -4.0585 -6.3372 -5.3194 -6.1473 -4.5033 2.5832 0.9194 2.1878 0.2409 -2.899 -5.5405 3.7997 5.0155 6.8187 7.1481 6.5701 7.695 6.7104 -5.3218 -0.5546 2.2112 -0.3422 -0.7826 -0.6413 3.0362 2.8989 2.9816 -0.8096 0.9912 1.1703 1.639 0.3181 1.3853 0.5299 2.1027 2.7253 -1.7799 -1.5642 1.819 2.2056 -3.0481 0.2644 -2.632 1.0607 -4.0996 -3.8935 0.5731 0.6416 -0.3334 -0.2652 -0.7524 -1.7338 2.0345 -0.3057 0.6043 2.2919 -0.4277 1.1183 3.0499 3.062 3.6116 2.377 1.1762 1.4014 1.4028 2.2206 3.1394 -3.2399 0.6781 0.1743 -0.727 -2.4723 -5.0766 2.8218 0.8847 1.0069 -0.5913 -1.4538 -2.6567 -1.2753 -2.008 -0.3835 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14705955 166 17489301937509132160 14790565 3 18339651040338428069 14840074 17 17894631443989651270 14866123 147 18339365266184298447 15001296 14 18044085985321636530 15021287 119 17458345268758872620 15183329 4 18334576854252815884 15250474 111 18190173684657514526 15320294 125 18042390354040328202 15484559 13 15368889206324753838 15537594 2 17749109981121917080 16728300 4 17461425937331240032 17349148 13 18273220819678507876 17818456 19 18336829787843045164 17857418 61 18261103119493045926 19246450 95 18120361061087410600 19438510 23 16628857075842505889 20554085 129 18129932370184285865 20775438 99 15825191471376284775 21033648 29 17275377695497530008 21133410 171 17118840444010848430 21641784 216 9151173177448747102 21703447 108 17622439871590803944 21814621 53 16343709789664658902 229767 44 18336536166773194050 23516275 137 17972626324072895306 23522609 53 18043278827860143020 23559900 14 18129962091273305766 3383291 50 18341046401924784539 338550 245 18261112989328256118 3680242 22 18114741534846755098 44880168 125 18266448820843156078 5085150 59 18343011195102091871 5104073 3 18341051908209898072 513202 73 16733533915136581558 54039377 194 17169263738534122538 5912855 24 17754753932598550042 6058803 2 18117846718417585204 70251023 43 16967170601566038411 7226269 152 18059581264920653705 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 662.3 15.43 5.23 1.88 15.36 6.6 -0.86 -3.91 -6.3 -4.67 0.4 1.85 -0.62 -3.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1347.315 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 390.3 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 2 84 114 10 105 187 212 145 75 122 130 215 183 213 138 172 55 188 120 164 159 20 38 129 140 152 91 196 98 62 49 137 173 52 86 180 190 192 161 181 131 63 163 211 87 44 107 199 112 148 216 146 174 175 124 205 58 214 8 155 110 65 70 9 206 89 177 154 116 166 82 18 97 90 94 59 127 17 162 170 153 115 6 185 83 167 19 113 219 125 103 81 108 47 80 71 104 102 200 156 204 32 42 111 5 197 51 207 25 118 101 179 149 121 222 30 95 142 143 139 36 209 3 48 220 35 217 72 22 99 93 176 64 221 117 16 88 11 77 208 57 184 210 133 60 132 203 136 157 189 158 68 134 50 151 202 109 46 28 79 56 182 33 141 78 100 119 40 85 53 168 92 7 198 178 147 21 195 186 171 1 69 144 73 76 160 24 194 218 31 66 123 135 106 26 43 191 34 201 169 165 96 14 12 4 128 193 41 27 54 15 61 126 13 45 67 74 37 39 150 23 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.11 10 -0.36 11 -0.85 12 -0.85 14 0.28 15 0.36 16 0.36 17 0.36 19 -0.01 2 1.45 20 0.08 21 0.28 23 -0.15 24 0.36 25 -0.15 26 -0.01 27 -0.15 28 0.11 29 -0.15 3 1.45 30 -0.15 31 0.08 32 -0.15 33 -0.15 34 0.28 4 -0.36 5 -0.65 50 0.15 54 0.15 55 0.15 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.15 7 -0.68 8 -0.65 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 hydrophobe 1 10 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 6 19 20 23 25 27 28 rings 6 26 29 30 31 32 33 rings 34 3 3 0 0 0 0 0 1 1