67245778 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 16 9 7 7 7 7 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 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 14 15 15 15 16 16 17 17 18 18 19 20 20 21 6 13 19 7 9 13 8 10 28 13 14 14 10 11 22 9 12 23 24 25 26 27 29 30 31 32 33 34 15 16 35 36 17 18 19 37 20 38 21 21 39 40 1 1 1 1 1 1 1 1 1 2 1 2 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 7 3 10 11 22 3 1 8 4 9 12 23 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 -1.0163 3.9155 -2.3081 -4.7302 -0.0314 0.5582 -2.5837 -4.3669 -3.4616 -3.5261 -3.1632 -5.6405 -1.1342 0.8795 2.2197 3.1825 3.1062 4.1412 3.9884 5.0237 4.9472 -1.6504 -3.834 -3.1551 -4.0218 -2.9975 -3.8198 -5.3282 -4.1042 -2.4634 -3.3541 -6.228 -6.2754 -5.3977 2.127 2.6725 2.3651 4.2099 5.7699 5.6339 -2.401 3.0191 -0.0857 1.4186 -0.4741 -2.6198 0.9666 0.488 -0.6361 2.0193 0.3488 -0.0916 -0.8395 -1.5083 -1.374 -0.5029 0.8868 -1.0947 1.6847 -0.2969 1.0928 1.4817 1.0404 -1.2112 -1.311 2.5901 2.7385 2.1549 -0.1795 -0.3716 1.1244 -0.6453 0.7013 -0.7784 -0.9504 -2.3629 1.3601 -2.176 -0.7575 1.7142 0.5671 0.1252 -0.0279 0.1493 -0.7512 0.0438 -1.0263 1.2226 0.6968 -0.4227 -2.3045 1.8356 -0.1354 -0.6182 -1.2146 -0.4185 -0.5124 0.404 0.2162 1.1324 1.0387 -1.2885 2.0085 1.578 0.0368 0.3518 -1.1958 0.5238 -2.1197 -2.7417 -3.0536 1.0944 2.2464 2.6536 -2.2237 -1.3677 -1.1508 0.4875 1.7731 1.6058 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040216D200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.5809 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17749389204892388162 10498660 4 13830133901395373550 10692045 39 18200861874172765978 10928967 22 11530754891056375296 11545043 162 17095516254309137340 11796584 16 13623824846947904683 12403259 415 18334018254837716318 12596602 18 15719396148427460572 12616971 3 17846776269679211062 12633257 1 18336537292280991524 12670546 177 12823288001138147482 12760667 363 7997706302068159164 12839892 36 17240491294991173139 12892183 10 17022893545743941634 12925494 130 18048597019748873913 13103583 49 13768485297806082204 13583140 156 17386271143154087662 13675066 3 17530960263741957310 13914758 101 14129052609344487095 14178342 30 17459760220296532029 14251764 30 14635421629727829266 14251764 38 18340196496763504484 14251764 75 18054232304477505832 14366163 111 15051733066741695026 14787075 74 18272373105182884419 15183329 4 8790612477220758219 15188451 53 16009028419099877627 15342168 16 18130797775586312981 17870717 6 10807931566284287193 1813 80 11675164700829670090 18186145 218 18271812293770015078 18222031 100 12973605555691264810 18785283 64 18265064706922294105 193927 3 12107788475858121272 20281475 54 8430323454379093630 20645477 56 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0.13 0.15 -0.25 5.78 5.45 1.23 0.04 -1.46 0.05 0.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 849.977 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 166 192 43 257 143 209 264 52 168 236 247 219 112 187 262 120 110 203 243 141 149 30 59 178 212 255 51 222 260 191 167 163 241 93 122 165 128 131 202 251 197 223 218 147 76 94 107 85 118 238 154 240 208 185 61 263 87 215 249 106 113 68 103 38 164 95 26 216 246 233 48 224 73 36 227 142 254 144 72 258 77 133 89 200 155 183 21 22 27 244 205 75 194 195 230 159 225 109 88 16 44 171 125 204 54 138 175 179 47 42 135 69 242 60 237 63 127 83 248 121 252 136 189 97 201 265 228 156 239 58 53 130 39 62 49 117 151 235 24 199 253 148 160 261 101 65 41 161 18 158 256 172 188 259 162 96 266 7 153 78 102 250 182 170 140 66 207 86 132 50 56 10 92 4 91 82 145 71 150 8 14 221 177 67 173 105 80 13 79 146 174 12 23 184 104 229 190 45 116 90 234 28 211 84 134 34 98 245 169 137 206 74 139 220 81 111 32 119 217 46 99 55 196 19 31 15 57 231 115 40 186 2 9 114 210 6 123 157 5 3 213 17 35 180 226 29 214 232 126 25 108 176 198 20 181 11 64 152 70 193 37 100 33 129 124 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 0.18 10 0.27 13 0.46 14 0.34 15 0.32 16 -0.14 17 -0.15 18 -0.15 19 0.19 2 -0.19 20 -0.15 21 -0.15 28 0.36 3 -0.82 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 5 -0.57 6 -0.51 7 0.37 8 0.27 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 4 cation 1 4 donor 3 3 5 13 cation 3 5 6 14 cation 5 1 5 6 13 14 rings 6 16 17 18 19 20 21 rings 6 3 4 7 8 9 10 rings 21 2 0 2 0 0 0 0 1 1