3201893 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 54 55 56 57 58 59 16 9 8 8 7 7 6 6 6 6 6 6 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 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 23 23 24 25 25 26 27 27 28 28 29 29 30 30 31 32 32 33 33 34 22 31 24 9 12 7 11 12 9 16 39 8 9 35 10 13 15 17 19 20 14 18 36 22 37 38 21 40 23 41 42 43 44 45 21 46 24 47 25 48 49 27 28 29 26 26 50 51 30 52 32 53 33 54 31 55 56 34 57 34 58 59 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 7 5 8 9 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 4.6589 -1.6437 -0.2118 3.4607 1.2921 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-0.196 0.1631 2.2669 1.1752 2.0502 -0.469 -0.7374 1.4776 -0.0715 0.49 -0.3234 1.8916 0.9909 -1.6257 0.0998 -0.1528 -1.5416 -1.7965 -4.119 -1.0766 0.5479 -4.1853 -2.6677 -3.7342 -0.8698 1.8491 -0.1688 -2.9854 1.0047 2.5621 -0.9353 -1.7648 2.1905 -0.1923 0.8749 -1.0248 2.915 1.3133 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0030DB6500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.0911 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17969779868498370696 11115154 58 17553463075291359063 11421498 54 18196633285343137199 11443803 9 18059840762707667056 11578080 2 17345780536766195837 11582403 64 18270974469972417275 12058002 1 18116442607814912934 12293681 4 18050003599440517479 12788726 201 18125140874377126606 13583140 156 17537713296819446733 13636023 51 17901097521844834357 13726171 33 18059582356675731985 14713325 29 18059857332627997287 14955137 171 17684078085907551530 15064986 266 18265339594141781156 15131766 46 16083366490997604340 15274700 242 18263341699386793032 15361156 5 18340781442009788356 15629462 23 18124870424165480790 16114785 44 18197217168560087554 19304152 47 17967810518192191348 19319366 153 18337946797093758216 21756936 100 18336264643525468848 23419403 2 17336806279747461046 23559900 14 17465655694181398561 23845131 108 18259983764594116920 25222932 49 18334867087464499595 3552219 110 16448433020103720576 469060 322 17749660879086312029 563151 248 18341890741408614886 563151 40 18412547630325186734 59755656 520 18114180856862311968 6669772 16 18337680706816443598 7288768 16 18040432204654656442 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 674.58 11.28 5.58 2.77 9.27 2.21 0.92 -17.79 -1.58 -1.46 -1.96 -1.96 3.72 -1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1452.23 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 373.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 11 224 149 139 223 75 63 220 248 157 241 32 236 182 91 47 238 271 176 156 217 44 40 16 187 113 80 112 108 9 203 17 185 261 144 27 254 195 51 232 158 174 145 214 69 56 247 192 244 259 24 20 175 147 130 166 48 46 116 171 183 74 99 29 41 55 14 58 114 153 136 70 28 109 211 135 213 181 4 61 201 163 19 83 72 197 125 87 78 134 222 37 210 219 59 251 255 2 165 189 206 194 105 132 257 150 131 65 101 54 169 107 218 268 23 5 129 117 159 38 233 170 200 128 226 50 275 103 263 122 208 209 143 71 141 60 88 265 52 160 172 264 282 231 279 258 260 3 230 146 68 22 6 198 96 207 235 26 142 245 25 110 127 162 249 124 216 246 85 212 104 184 199 34 7 256 168 45 13 204 98 82 18 120 193 272 119 250 126 90 137 97 221 270 178 266 39 252 84 227 10 180 115 21 81 188 49 86 76 140 234 79 15 167 33 177 278 190 242 73 138 35 273 240 237 161 106 12 173 53 43 62 267 148 228 8 281 202 243 225 179 262 57 152 205 36 89 94 30 239 229 64 274 269 102 93 277 151 123 42 280 191 111 66 276 133 253 196 155 31 164 121 77 92 215 67 154 118 186 100 95 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.08 10 -0.14 11 0.12 12 0.57 13 -0.15 14 0.24 15 -0.15 16 0.44 17 0.14 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.14 23 -0.14 24 0.19 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.11 32 -0.15 33 -0.15 34 -0.15 36 0.15 39 0.37 4 -0.57 40 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 7 0.5 8 -0.14 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 6 donor 5 1 22 27 30 31 rings 6 11 19 20 24 25 26 rings 6 23 28 29 32 33 34 rings 6 8 10 13 15 18 21 rings 34 1 0 1 0 0 0 0 1 2