11616723 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 8 7 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 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 20 20 21 21 22 22 22 23 23 24 11 3 5 8 4 25 26 9 27 28 6 12 7 13 8 11 29 10 30 31 18 32 33 14 15 34 17 35 16 36 37 17 38 19 20 39 40 41 42 21 22 23 43 24 44 45 46 47 24 48 49 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 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 2.1824 -2.0947 -3.2817 -3.9655 -2.0869 -0.7584 0.0201 -0.8349 -5.2045 -5.8071 1.4388 -3.1357 -0.4594 2.1 -2.815 3.6009 -1.4982 -7.0161 4.1796 4.3819 5.5694 3.3477 5.7718 6.3655 -2.9657 -3.9736 -4.2491 -3.245 -0.6559 -5.9505 -4.9296 -5.056 -6.1052 -4.1646 0.5583 1.6332 1.8504 -3.6063 -1.2737 -7.4321 -7.8002 -6.7429 3.9312 6.0483 2.8354 3.9609 2.6117 6.3917 7.4477 -1.385 -0.1715 0.57 1.3241 -1.4708 -1.7905 -0.633 0.3487 2.1026 2.9026 -0.4644 -2.3831 -3.0837 0.8836 -3.6597 0.9089 -4.0067 3.7068 1.2814 0.551 1.2961 1.6683 0.5659 0.9384 1.2735 -0.1342 0.6149 2.0166 1.3687 1.4052 2.7843 3.5866 2.2234 -2.1223 -3.3784 1.6773 1.1045 -4.3921 -5.0055 4.2696 3.0503 4.4203 0.256 1.5848 2.6176 1.801 0.8928 0.2867 0.9498 -0.3098 0.6805 1.089 -0.0544 0.2449 -0.0431 0.2378 0.6825 0.397 -0.7584 0.1005 0.0828 -0.5163 0.4608 -0.3877 0.3097 -0.6833 -0.3078 -0.8947 1.3993 -1.0128 -2.0733 1.2813 0.0753 1.8694 1.5639 -0.8423 -0.5081 0.997 0.7965 1.2109 -1.1704 -1.5655 0.306 -0.7537 -0.1324 1.5074 -0.5258 -1.0482 -1.1493 0.0828 0.4762 2.3427 -1.9447 -1.887 -2.9717 -2.3084 2.1282 -0.0163 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B141D300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 43.9842 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.539 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17692247852465986511 105312 117 18411699885496228469 11796584 16 18272658957200930414 12107183 9 18263352600182965770 12236239 1 18042964475182340330 12293681 160 17775280518052415953 12390115 104 18201452367465827219 12403259 118 18040725779087074017 12597179 24 18202005399928390095 12788726 201 18192144009210166131 13540713 4 18267042582712766659 14294032 229 18339655520405828411 14747282 540 17970351420876615189 16087824 20 18340766057917312775 167882 2 18195528095641689827 17539 30 18056188314261835567 17844677 252 18126852822893320640 17980427 23 17603875503173119405 20554085 129 17916282983987510411 20642791 105 18340483477867098723 20715895 44 18338235964172669008 21033650 10 18193866901349677300 21065201 7 18129951212390520370 21859007 373 18116711803390173556 22182313 1 17345496918875448846 23557571 272 17916039017282026262 23559900 14 17988100936774079798 268830 7 17023181690915938228 2838139 119 18335133185757352421 4015057 19 16128370531790713504 53917941 68 18272079505434382199 559249 180 18411417332804863050 573450 72 18337949121135412274 6327066 14 18336543833500736061 633830 44 17603590772484506594 77188 2 17402327574213033335 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 483.06 15.15 4.44 1.2 1.68 3.02 0.21 -18.98 0.43 -9.7 1.53 1.34 -0.48 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1031.703 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 270.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 339 107 54 96 509 15 127 167 461 353 104 59 276 124 487 195 172 158 153 346 156 89 252 33 592 351 633 457 88 341 627 603 36 166 556 225 67 682 427 477 196 137 623 365 57 141 185 584 73 7 132 498 157 591 242 228 17 315 426 245 293 567 311 679 626 9 142 82 117 420 263 136 529 78 113 489 316 243 536 116 615 66 80 643 139 291 249 634 112 637 119 183 165 134 32 16 163 247 42 253 22 575 201 396 24 74 303 310 254 379 145 394 251 502 542 45 422 358 19 335 402 4 106 192 99 27 135 613 261 28 514 109 40 220 505 108 191 18 417 65 179 222 539 26 620 140 636 383 37 552 285 638 53 214 644 409 64 255 71 62 343 20 69 194 123 439 334 295 2 14 550 92 84 328 499 532 169 180 369 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.57 11 0.6 12 -0.15 13 -0.15 14 0.2 15 -0.15 16 -0.14 17 -0.15 19 -0.14 2 0.05 20 -0.15 21 -0.15 22 0.14 23 -0.15 24 -0.15 29 0.15 3 0.26 34 0.15 35 0.15 38 0.15 39 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.15 7 -0.09 8 -0.3 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 6 1 1 acceptor 1 18 hydrophobe 1 2 cation 5 2 5 6 7 8 rings 6 16 19 20 21 23 24 rings 6 5 6 12 13 15 17 rings 24 0 0 0 0 0 0 0 1 2