24242775 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 16 8 7 7 7 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 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 18 20 20 21 22 22 23 23 24 24 25 19 20 10 11 6 7 8 12 14 18 19 21 10 26 27 11 28 29 9 13 12 15 30 31 32 33 34 35 16 36 19 37 38 17 39 17 40 44 41 42 43 21 22 23 24 45 25 46 25 47 48 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 -3.3699 1.3008 2.4952 0.4266 -1.9946 1.2701 3.2938 3.122 2.7843 0.4802 2.3961 1.7464 4.0949 -0.6099 3.4195 4.73 4.3923 0.2116 -1.902 -4.2353 -3.3271 -5.6185 -3.8235 -6.0835 -5.1993 1.5542 0.6433 4.088 3.7613 -0.3708 0.0848 2.012 2.9635 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ncbi.nlm.nih.gov 2012.11.26 40.669 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18339646625972378234 10981352 41 17535220983797181747 11112241 14 18129368449425824577 114674 6 18263085435473230746 11595378 159 17131841924026514249 12035758 1 18269818875732718610 12422481 6 18261666069035257738 12596602 18 17346316033689665139 12633257 1 17822293543258715483 12778500 126 17488477269101260227 12788726 201 16251660566300540142 12892183 10 18343305838532979565 13402501 40 18187089437933888059 13533116 47 18271534104801546435 13583140 156 18130780149510606745 14341114 328 17703787058809150704 14863182 85 18335710450809631494 15142526 21 17344329301798351072 15635459 17 18188494566744776199 17138139 8 17054101108697688319 17349148 13 13695868104226911713 17913733 40 18271518779735930784 1813 80 15864076498707527165 1979834 28 18409455799211620065 20403669 9 17603588538990703753 21197605 99 18118692260229527371 21623969 137 18335417989111606265 22182313 1 18187078404479104327 23557571 272 17822859667266710975 23559900 14 17968671410558990871 239999 70 18113340812482219720 25222932 49 17531241820180700571 3178227 256 18411414004521226312 341906 21 14764341622567958965 3421961 26 18339084769979765230 4340502 62 18272933864064564273 465052 167 17603866723769511344 49207404 50 18334857212137219726 5104073 3 18262516988367599489 6287921 2 18343026562257537406 6438718 38 17912641608041207366 6823239 73 18114475465221409110 7064713 232 18340767168767398187 9709674 26 18190451671593195405 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 497.53 11.98 3.37 1.7 12.62 2.33 0.16 -1.9 6.17 -4.4 -1.11 0.43 -0.1 2.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1058.883 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 127 185 46 73 23 104 84 165 9 148 11 166 158 170 218 222 110 149 154 28 144 13 69 193 197 173 205 169 102 138 117 121 196 237 44 109 171 96 163 81 53 230 86 231 147 139 38 145 8 100 228 174 61 62 95 156 70 26 10 125 186 217 240 239 21 249 105 199 164 99 238 116 220 52 131 18 248 203 103 22 161 71 150 187 122 159 135 82 39 146 59 58 19 225 229 167 168 137 101 202 243 3 32 227 223 142 67 247 179 6 213 172 30 50 55 20 128 7 51 215 93 244 54 15 200 133 232 94 48 108 90 180 77 251 236 65 91 181 33 211 17 63 178 129 234 31 115 210 183 98 118 60 106 41 160 107 207 75 34 176 189 85 42 123 233 157 36 57 29 246 97 40 12 64 201 37 226 141 140 126 124 162 112 191 74 250 35 83 56 204 184 143 136 5 14 79 88 47 195 182 241 80 87 76 27 177 113 24 89 119 214 206 208 198 224 16 175 1 209 188 151 2 130 92 192 114 242 45 68 43 111 132 72 216 212 194 49 221 25 134 120 235 155 152 153 190 78 245 219 66 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.08 10 0.28 11 0.28 12 0.41 13 -0.15 14 0.45 15 -0.15 16 -0.15 17 -0.15 18 0.27 19 0.2 2 -0.56 20 0.04 21 0.23 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.84 36 0.15 39 0.15 4 -0.81 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 0.37 7 0.37 8 0.1 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 cation 1 4 cation 1 5 acceptor 5 1 5 19 20 21 rings 6 2 3 6 7 10 11 rings 6 20 21 22 23 24 25 rings 6 8 9 13 15 16 17 rings 25 0 0 0 0 0 0 0 1 1