49795600 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 9 8 8 8 7 7 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 2 2 3 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 11 11 13 13 14 14 15 16 16 16 17 17 18 18 19 20 21 21 22 23 23 24 24 25 20 8 10 12 19 25 12 16 30 10 15 8 9 26 27 12 28 10 11 13 14 17 18 15 29 31 19 32 33 20 34 21 35 23 22 22 36 37 24 38 25 39 40 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 8 2 7 12 28 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 1.6469 -0.1287 -2.3544 -3.2672 -2.7159 1.6007 0.2666 -0.7085 1.1793 0.927 2.2108 -2.0016 2.5338 2.9424 2.6034 -4.0047 1.9223 3.4572 -3.8797 2.2341 3.769 3.1574 -4.265 -3.8637 -3.2616 -0.2037 0.8082 -0.9368 3.7644 -2.3285 3.1547 -4.5331 -4.5804 1.1995 3.9427 4.4878 3.3998 -4.7715 -3.9962 -2.8022 4.0359 -3.3176 -2.4161 1.8643 -0.9347 -3.388 -1.0614 -2.2428 -1.4347 -2.7234 -0.7348 -1.8852 0.6173 -1.3703 -2.6786 -0.4362 1.6954 0.8444 0.797 3.0005 2.1497 3.2277 1.098 2.436 2.8573 -0.0864 -1.0632 -2.6198 -0.8738 -0.5618 -3.2028 -1.2202 -0.205 1.5363 0.0154 2.3268 4.244 0.4372 3.0202 3.7843 0.8417 -0.4883 0.4645 -0.6016 -1.2946 1.1419 -1.3257 -1.258 -0.2269 0.1893 0.3624 -0.5853 -0.032 1.3644 1.7124 -0.8718 0.608 -1.0526 -0.0246 0.2274 -1.4332 -0.7932 1.2611 1.4887 0.3258 -1.1724 -2.2776 -2.2623 1.8714 -2.1566 2.4867 -0.3188 -1.7738 1.4047 -1.5622 -2.2279 -1.0893 1.95 2.3878 0.0151 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7D21000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.1236 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.637 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18266739272043260227 10291535 26 17472984381667736192 10483366 6 17767999470512331790 10498660 4 17979907538630939207 10811444 77 17616245889423389693 10940486 97 18059283258789459710 1100329 8 18410013209200574448 12156800 1 15886947628628331345 12422481 6 17904731455282298010 12633257 1 18192147092985238131 12788726 201 17471854079112953272 12978246 48 18126568921133974449 13122387 1 17981047414483318561 13583140 156 17823981139442248467 13878862 14 17898535797311532487 14117953 113 17621319031351056749 14123250 116 18269274732628462389 14251757 17 17558583324357557604 14466204 15 18410846677590156200 14790565 3 18408039633184483772 14955137 171 18263925445688490498 15003188 8 17477187346295105065 151778 21 18339090285092644473 15475509 8 18269563741637628710 15475509 84 16028169426423722075 1601671 61 18196932171985175934 17093844 170 16826143339771212136 17921350 177 17463960268452020973 20465049 17 18268454393632158068 20739085 24 18121489164433866626 21665062 11 18122062000974404035 21860390 5 17983570806521876967 21864079 5 18343021099238062655 22749437 52 17986380097643908617 235170 7 13109806403647199609 2637199 183 18340499936113218308 3052486 1 17258790217735015574 38570 142 18190201090627176124 392239 28 17975985572281427723 469060 322 17608941116176493515 474 4 18268707213125282607 474144 1 18338802204092170913 5048184 11 18413113857444896973 5081480 168 17055314750348703207 57091435 65 18336551491047447588 5895379 119 18131628993687188480 66674814 147 16820784337309521685 7097593 13 18191011322980467811 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 479.64 8.06 5.2 1.49 7.14 1.15 -0.14 5.7 -0.63 -2.46 -0.84 -0.2 -0.27 -2.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1066.045 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.8 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 273 120 245 42 262 211 264 13 149 126 214 163 189 169 100 242 170 98 221 84 231 259 190 81 165 105 154 41 179 184 141 249 219 124 116 97 209 78 254 188 131 279 143 136 263 127 270 243 34 25 122 275 197 46 80 110 191 240 129 241 88 111 90 14 203 94 86 207 119 117 162 115 160 112 35 10 248 277 30 128 228 250 255 76 246 7 171 61 239 142 36 261 151 29 79 152 232 283 153 68 33 139 166 157 195 39 73 135 235 180 272 47 147 148 118 216 193 177 155 21 24 62 144 74 244 276 125 72 173 140 223 109 251 266 82 159 50 218 18 138 236 66 167 280 274 204 22 56 176 252 269 213 102 227 107 185 106 183 38 108 28 95 156 175 104 99 17 101 192 51 26 146 32 285 49 83 205 23 168 96 137 194 145 161 260 59 85 222 271 200 15 48 67 60 187 31 237 282 16 253 45 265 54 229 210 202 6 77 123 215 91 19 53 158 284 3 2 134 208 27 256 206 220 201 43 4 103 65 224 164 64 75 182 281 113 186 71 217 11 267 70 89 172 150 286 258 57 37 20 247 268 8 114 181 230 130 199 93 55 44 233 63 234 174 12 225 178 278 58 257 133 9 238 5 226 52 121 40 196 92 69 198 87 212 132 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.19 10 0.39 12 0.57 14 -0.15 15 0.16 16 0.48 17 -0.15 18 -0.15 19 -0.04 2 -0.36 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.01 29 0.15 3 -0.57 30 0.37 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.28 40 0.15 5 -0.73 6 -0.62 7 0.14 8 0.34 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 donor 5 2 7 8 9 10 rings 5 4 19 23 24 25 rings 6 13 17 18 20 21 22 rings 6 6 9 10 11 14 15 rings 25 1 0 1 0 0 0 0 1 2