71721499 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 35 35 16 16 8 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 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 17 18 19 13 17 18 19 12 7 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 14 30 31 13 16 32 33 34 16 17 18 35 19 1 1 1 1 1 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 1 1 2 1 2 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 -3.7707 -5.9708 -2.5289 -5.6135 0.3641 3.8161 5.1883 2.6879 6.3161 1.3006 7.6855 0.1639 -1.2388 8.808 -3.0885 -1.6694 -3.5289 -4.0369 -4.8841 3.7387 3.7049 5.3071 5.2536 2.7846 2.7889 6.2643 6.1847 1.2108 1.1787 7.7357 7.833 8.8059 9.778 8.7079 -0.9905 3.6875 -2.0964 -1.8309 1.0548 -2.3094 0.3033 -0.3731 -0.7325 0.6579 -0.0861 -0.019 -1.0975 -0.594 1.0014 0.851 0.7521 -0.4459 1.8161 -0.5393 0.9597 0.9345 -0.9907 -1.0446 -1.4033 -1.3588 1.319 1.2866 0.5585 0.531 -0.6934 -0.6297 1.674 0.4956 1.6061 1.5951 -0.0314 0.0996 0.0215 0.0502 -0.0206 -0.0733 -0.0543 -0.1077 0.0136 -0.0932 0.0655 -0.0517 -0.0266 0.1671 -0.0052 -0.0366 0.024 0.0023 0.0568 -0.9483 0.8167 -0.9529 0.8106 0.7554 -1.0028 -0.86 0.9028 0.7888 -0.9907 0.9283 -0.8327 -0.6966 0.2014 1.0741 -0.0649 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0446621B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 39.2201 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.806 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10087517 78 18334856095720620756 10411042 1 17978510064291626871 10595046 47 18335699412432879370 10670039 82 18410287008380163448 10730089 173 18412826880466841424 11315181 36 17967253130442080155 12091667 2 18411419531094706962 12107183 9 17685485455884064866 12236239 1 18040432187870393338 12390115 104 18199480865765985473 13073987 5 18335702706957709842 13167372 99 18335420154566576532 13631057 29 18341047510748806107 13885169 127 18410575081243876362 14251764 18 18113335328236361058 14251764 46 18410855485919428407 14598715 104 18059276722518686888 14729087 3 18413666912204676752 14933364 13 18413108364618958128 15183329 4 15985104094410207302 155225 5 18196935461862183240 15778101 99 18341053999958944257 18335252 98 18272093819964884950 18336668 15 18113903770709812133 19489759 90 18186239537136445635 20281389 69 18408884032408024632 20645477 56 18060416919564217343 21267235 1 18337676425188100291 21315759 40 17385441042594106570 21315763 129 18411138056497986468 21315763 28 18409166632618466604 22224240 67 15719389564790787058 23402539 116 18413103974307872135 23559900 14 18343577464669301601 2838139 119 18343577456728330324 2916195 48 18343016701334125744 3545911 37 18273215309504206258 4073 2 18113905987893962722 4325135 7 18341611542643375303 5104073 3 18188496739966495771 54446538 1 18334296491720432388 5758199 1 17676488359410177530 59567204 34 18411981334387409993 59755656 520 17894908555522676178 6327066 14 18118960292270045877 636775 72 18413668024612451360 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 404.73 21.07 2.73 0.64 52.74 1.98 0 4.56 1.08 -5.77 0.01 -0.09 0.02 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 778.32 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 252 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 235 75 141 258 59 36 67 203 78 182 299 116 88 37 115 138 251 213 246 91 204 232 198 190 270 127 164 111 194 250 27 205 274 55 292 206 231 52 49 207 269 222 9 188 156 137 280 47 238 142 290 56 303 245 272 3 12 5 76 162 150 277 19 239 289 263 31 89 267 260 113 63 154 279 112 6 208 120 214 4 124 175 196 176 123 144 133 252 104 266 261 121 90 85 209 283 15 62 152 201 57 74 247 185 82 42 276 167 132 110 264 216 153 53 287 215 14 268 65 99 160 18 259 28 147 302 73 248 122 140 256 102 295 157 129 130 72 229 34 54 241 187 105 166 134 33 179 273 86 173 233 253 249 43 40 293 178 25 44 278 236 174 10 226 100 217 297 118 136 61 93 103 38 114 131 81 7 8 125 294 13 197 168 29 227 145 30 220 48 94 180 97 242 237 26 228 135 172 32 107 288 210 128 143 169 101 126 257 165 240 106 243 39 50 24 191 155 254 224 170 159 87 275 195 95 70 265 189 163 84 2 109 285 45 96 51 193 244 225 230 218 83 64 108 161 148 301 200 291 71 58 298 262 68 186 199 171 181 22 20 296 21 212 23 98 282 35 184 286 177 192 80 66 183 281 255 46 92 271 221 234 60 11 17 223 79 119 77 16 300 117 219 158 69 139 202 41 211 149 284 151 146 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 14 1 -0.06 10 0.06 12 0.59 13 -0.05 15 -0.01 16 -0.15 17 0.08 18 0.1 19 0.14 2 -0.07 3 -0.11 35 0.15 4 -0.11 5 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 hydrophobe 1 14 hydrophobe 1 2 hydrophobe 1 5 acceptor 3 6 8 10 hydrophobe 3 7 9 11 hydrophobe 5 3 13 15 16 17 rings 5 4 15 17 18 19 rings 19 0 0 0 0 0 0 0 1 2