71477920 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 8 8 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 4 9 12 17 17 5 6 7 8 18 19 20 21 22 23 24 25 26 27 28 10 11 12 29 14 30 13 14 15 31 16 32 17 33 1 1 1 1 2 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 2 1 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 -2.2327 2.2313 4.3705 -3.1478 -2.6121 -3.2592 -4.5043 -3.5131 -0.9504 -0.0042 -0.5906 1.2964 1.6731 0.7182 3.0469 3.9264 3.5515 -1.6451 -2.4463 -2.3714 -4.1076 -3.4246 -4.4468 -4.804 -5.2975 -4.4927 -3.0559 -3.6569 -0.2633 -1.312 0.9792 3.3441 4.9535 0.4595 -1.1749 -1.9418 -0.0891 -1.444 0.8952 -0.2211 -2.1441 0.6571 -0.3556 1.8751 -0.1312 1.0763 2.0862 1.2422 0.2489 -1.0389 -1.3328 -2.115 0.9001 0.6459 1.9184 -0.94 0.735 -0.5384 -2.3799 -3.0913 -1.545 -1.3001 2.6821 3.0433 2.1812 0.3652 1.0771 0.4963 0.211 0.1262 -0.3772 -1.0424 0.8204 -1.3881 0.6459 0.7866 0.0643 0.3401 -0.2418 -0.3793 -0.6851 -0.5335 0.0794 -0.8782 0.4751 -1.6834 -1.6902 -0.6858 1.6456 1.2657 0.1372 -0.9631 -1.6944 -2.2916 1.2559 -0.0277 -0.8239 -1.1387 -0.862 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0442AAA000000004 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 68.2788 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.48 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18335698304272937403 11578080 2 18129639976963612681 11769659 78 18272367606949408132 12553582 1 18412262839306701859 13296908 3 18333450936876206897 14115302 16 17989211481887872297 14576447 43 18268989967538024118 15375462 189 18341338893565754521 16945 1 18201720626184849400 18186145 218 16732980929232986441 18915474 69 18340766030696159638 19141452 34 18272933800067452535 19422 9 18270964651919609367 19862831 5 17676769786182275280 200 152 18334294245383704808 20281475 54 18343863324749358528 20291156 8 18341894134010681431 20645477 70 18186807963310559890 20871999 31 18336537292270403359 21267235 1 18336278859339736866 21634736 98 18125718134813555230 21713013 43 17022906795755363195 221490 88 18117287058103053362 22485316 2 18342457062320584492 22646028 28 18342459252711655511 22854114 59 11167941350962168849 23402539 116 18259980449380582242 23402655 69 18334014969214277380 23557571 272 16056056657249840496 23559900 14 18130781257585249992 23598291 2 18411980291047148767 2748010 2 17395876704753019840 3268164 11 14707203375027762363 465052 167 18267597969428940971 5281201 14 17313108552873059092 633830 44 17385443215203928141 76465 3 18412819188180446814 83771 10 18409732854698787553 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 332.24 8.3 2.06 1.03 0.15 0.23 0.11 3.65 0.89 0.33 0.46 -0.75 0.11 -0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 704.932 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 186.3 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 4 16 19 2 6 15 18 12 7 17 3 8 11 5 10 1 13 14 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 18 1 -0.36 10 -0.15 11 -0.15 12 0.08 13 0.03 14 -0.15 15 -0.18 16 -0.14 17 0.71 2 -0.23 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 0.28 9 0.08 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 3 acceptor 1 8 hydrophobe 3 4 6 7 hydrophobe 6 2 12 13 15 16 17 rings 6 9 10 11 12 13 14 rings 17 0 0 0 0 0 0 0 1 1