53316288 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 60 61 62 63 64 65 66 67 68 9 9 9 9 9 9 9 9 9 8 8 7 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 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 3 4 5 6 7 8 9 10 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 19 19 19 20 20 21 21 22 22 22 24 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 33 33 34 34 35 36 36 37 37 40 40 41 41 42 43 43 43 38 38 38 39 39 39 44 44 44 23 43 23 16 18 19 15 18 18 24 51 17 20 45 17 22 23 21 46 47 25 26 27 28 48 49 50 29 52 53 30 54 31 55 33 56 34 57 36 37 32 58 32 59 38 35 39 35 60 61 40 62 41 63 42 64 42 65 44 66 67 68 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 15 13 17 20 45 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 60 61 62 63 64 65 66 67 68 0.0084 1.1213 2.1152 -2.9769 -0.8423 -1.5992 -5.9641 -4.408 -5.3939 5.436 5.1379 1.6185 1.3514 -0.1857 2.5671 2.9293 3.4049 0.9561 0.9697 2.2122 -0.3111 3.7494 4.756 -0.9331 2.0854 2.0128 -0.4343 -1.3765 -1.9606 1.7595 1.687 1.5603 -1.6227 -2.565 -2.6882 -3.1294 -1.745 1.2088 -1.7549 -4.0826 -2.6982 -3.867 6.7767 -4.8848 3.1804 1.5762 0.7962 3.7109 4.81 3.3875 -0.4846 -0.2936 -1.4548 2.2355 2.0901 0.3868 -1.2923 1.6644 1.5293 -3.3947 -3.6227 -3.3072 -0.8414 -4.9849 -2.5209 6.7758 7.3705 7.2173 4.8459 5.8199 5.2871 0.0475 0.1382 0.7091 0.9808 2.4465 2.4121 -0.5659 -0.3829 -2.7373 -0.9882 -2.6968 -0.3234 -2.3225 -1.1715 -2.0909 -3.8412 1.0298 -3.3747 -3.2286 -0.6588 -2.1534 2.1462 1.1538 -2.0551 -4.262 -1.1777 3.3866 2.3942 3.5106 -1.6228 -3.8296 -2.5101 -1.6444 0.1939 4.8362 -0.2118 -0.7398 1.0986 0.6318 -0.0782 1.599 -0.1376 -4.2506 -4.6757 -4.2633 -2.9617 -3.1849 -3.6046 -1.7012 -2.9684 2.0617 0.3076 -1.3508 -5.2924 4.2433 2.4802 -4.5203 -2.1931 -2.7107 0.5731 -1.124 2.1654 0.9359 -0.7497 -0.0511 1.5733 -0.0205 1.8385 3.1643 3.5683 1.6178 -0.3548 0.0423 -1.8892 -1.3014 0.9871 -0.2317 -1.8647 -1.7706 -1.3596 0.0994 -0.4243 -1.2942 0.4921 -0.7609 1.1265 0.9893 -0.1339 -2.8569 -1.5875 0.6141 1.5614 1.2798 -2.354 -1.0391 1.1626 0.3359 2.1497 1.868 2.3032 -1.7523 -2.488 0.9215 2.6143 -1.285 -2.0209 -1.4193 -1.1838 -0.9169 -2.2519 1.3051 -0.1987 0.6313 1.0062 2.0216 -1.4342 -3.6254 -3.3752 -2.6604 1.289 1.4815 0.945 -1.7004 2.2344 1.9866 2.7577 -1.6402 -2.9572 -0.8176 -2.1292 -0.7727 -0.5562 -2.1839 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.06.29 032D8AC000000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 108.053 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17970040319256453756 10439779 11 18262780961062525826 11421498 54 17688575079632542579 11578080 2 17824832375625873118 12156800 1 15456151374926415271 12355185 1 17766848230272002906 12788726 201 18268139861083266014 13642711 20 18193290611275203825 14020679 6 18335137579402725767 15219463 3 16916773073083693638 17974551 9 18262513805395465005 20764821 26 18261120711104109757 3493558 16 17057209406784198384 35225 105 16905570385145913623 5171179 24 18121778606659093110 563151 40 17041489315660169022 56638632 10 18267312113290078770 9981440 41 17257617528343401334 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 813.35 9.34 6.72 3.1 2.49 6.38 0.82 1.71 -3.2 1.78 3.55 -2.63 -0.36 2.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1771.156 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 444.1 Conformer RMSD 7 2011.06.29 1.2 Diverse Conformer ID List 6 2012.02.08 2 314 281 98 92 237 286 297 304 269 24 216 161 91 74 215 79 20 247 99 190 144 243 51 4 220 296 178 310 77 166 83 96 19 275 56 245 276 284 157 180 219 90 129 198 127 122 197 184 251 165 158 230 147 302 121 162 204 188 231 263 124 290 80 288 49 258 141 32 104 312 88 27 149 153 131 287 61 167 196 248 254 132 194 40 8 148 81 193 289 294 307 226 41 134 250 25 106 70 125 102 206 256 274 200 163 282 299 133 236 142 33 50 174 300 164 273 9 268 117 22 176 93 34 154 214 301 199 179 232 292 15 267 37 233 110 283 187 62 195 160 68 244 260 1 75 291 105 155 29 309 253 203 63 191 173 47 145 249 182 293 234 101 235 16 257 255 207 146 42 168 140 271 306 43 123 205 295 308 107 177 97 72 202 95 222 26 212 311 240 208 192 171 35 120 298 11 111 175 264 73 17 211 118 238 12 181 270 135 241 30 265 172 87 285 262 266 13 228 6 114 55 139 36 46 252 57 59 130 94 84 86 279 223 71 261 128 156 18 218 54 66 210 23 259 3 64 278 14 224 21 60 138 159 48 272 5 58 44 143 31 113 103 137 10 221 151 89 85 186 38 100 150 183 152 69 305 242 119 280 52 277 78 112 28 65 53 126 108 225 303 229 82 109 209 201 169 45 39 313 67 76 227 115 7 213 116 136 246 239 185 189 217 170 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 57 1 -0.34 10 -0.43 11 -0.57 12 -0.52 13 -0.7 14 -0.82 15 0.53 16 -0.04 17 -0.12 18 0.55 19 0.51 2 -0.34 20 -0.14 21 -0.14 22 0.14 23 0.71 24 0.51 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.14 3 -0.34 30 -0.15 31 -0.15 32 -0.14 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 1.16 39 1.16 4 -0.34 40 -0.15 41 -0.15 42 -0.14 43 0.28 44 1.16 5 -0.34 51 0.4 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.34 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.34 8 -0.34 9 -0.34 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 11 acceptor 1 14 donor 4 12 13 14 18 cation 6 12 13 15 16 17 18 rings 6 20 25 26 30 31 32 rings 6 21 27 28 33 34 35 rings 6 29 36 37 40 41 42 rings 44 1 0 1 0 0 0 0 1 2