56460944 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 9 9 9 8 8 7 7 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 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 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 17 17 18 18 19 19 20 20 21 21 23 23 24 24 25 26 26 27 27 28 31 31 31 32 32 32 30 30 30 28 31 29 32 11 12 15 13 14 16 16 20 16 22 22 49 50 13 33 34 14 35 36 37 38 39 40 17 41 42 18 19 23 43 24 44 21 26 22 27 25 45 25 46 30 28 47 29 48 29 51 52 53 54 55 56 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 -7.361 -8.1814 -8.8638 6.0902 7.805 -2.2872 0.5482 2.3657 2.6667 4.8099 -1.3997 -1.6524 -0.0672 -0.3275 -3.5767 1.9264 -4.6627 -5.2211 -5.1096 3.6892 4.5671 3.9867 -6.2267 -6.1152 -6.6738 4.2332 5.9491 5.6064 6.4657 -7.7468 6.1702 8.5932 -1.8664 -1.2165 -1.4723 -2.2945 -0.2205 0.568 0.1331 -0.5082 -3.8976 -3.5154 -4.8809 -4.6828 -6.6481 -6.4566 3.5754 6.6425 5.7282 4.326 6.5793 6.8351 5.1752 9.6357 8.2735 8.523 3.0583 1.7394 1.59 3.0987 1.007 -1.6756 -1.3294 0.1355 -2.1996 -3.0662 -2.8278 -0.7075 -2.3939 -0.2033 -2.1088 -1.1231 -1.1008 -0.9999 -0.2675 0.3403 -0.708 -1.9596 -0.0658 0.6666 0.7673 1.6079 -0.4822 1.8406 0.7945 1.768 3.9493 0.8557 -3.5501 -3.3452 -1.1558 0.167 -2.0331 -3.2856 0.4439 0.4042 -3.0429 -2.3492 -1.6433 -0.3354 -0.0029 1.3119 2.4389 -1.2785 -3.1252 -3.9442 4.9121 3.5188 4.1148 1.0637 1.5644 -0.1689 0.1156 1.6372 -0.4219 -0.3666 0.2683 -0.1516 -0.1387 -0.2146 0.2984 0.7362 0.0488 -1.0543 0.6638 -0.4769 -0.6885 -0.0113 -0.4208 0.8535 -1.4461 -0.0954 0.2252 0.4099 1.1022 -1.1975 0.0767 -0.2878 0.3472 -0.1682 0.1496 0.3436 0.7755 -0.9113 0.7297 -0.9028 -2.041 -1.206 1.689 0.721 -1.2334 0.419 -0.2058 -1.7588 1.6606 -2.4433 2.1017 -2.0025 -0.5383 0.6036 0.3146 0.8854 0.4576 1.531 1.2007 -0.6556 -1.6818 -1.2901 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035D869000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 119.6592 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.707 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17822009800971743367 10066227 112 18410853270064145005 10554248 39 17845931836312398799 10930396 42 16660362581346986805 11181472 205 17845945022114853618 11408170 253 17988932132884096681 11410812 94 14907913626093129746 11456790 92 18334571361359085496 12895837 130 18273212007191112871 13248334 5 18123190100316991695 13668630 136 9943808876534532035 14251757 52 18409728448020014209 14347424 109 18335134250571326634 14394314 77 18411421717951083049 14849402 71 18411982503377857905 15064981 113 16702023011612362199 15183329 4 16128373762186634243 15198563 99 14333137343026123307 15276724 80 18410005507744464661 15320294 125 12829495865885672931 15400415 2 18262230140265806510 15461852 350 17561077034731966975 1577012 14 18342452638916012263 15840311 113 18335423422677850207 16989713 51 17202188803185740055 2026 5 9943535106729897701 20691028 202 18338795723049564537 21033650 10 15195302910325992419 21130935 74 18259704493427214003 21298829 104 18410292531671046461 21585482 111 18335137532391032381 22149856 69 14346069759767747141 23081809 10 18201427091314836503 23576562 1 16629380610675238153 24771293 8 18186801426254200382 3633792 109 18059862736267171430 3711267 37 18060426823648390217 397830 11 18113628906283699987 4073 2 18041562549921813362 4169191 19 18410007728758988583 4366758 26 18270407079799162361 44555599 121 18343584018989881385 474113 269 15410345343589646662 504843 32 18060416954631650463 5104073 3 17313934208801505307 54039377 194 8430319038957495704 5470011 282 11311764078162816371 5718773 13 9223237338338449485 5911458 16 18273218573727071137 59682541 35 17821734936223884627 6201320 82 17844260519453584289 6328613 192 18342738520613057977 636775 72 18124591139848911728 9962374 69 9367338215968377486 999808 66 10807923896047956453 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 600.08 27.9 3.51 1.01 16.48 1.35 0.02 24.29 -1.78 -2.29 -0.77 1.23 0.1 -1.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1302.015 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 330.7 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 1 29 71 47 26 81 9 36 33 42 3 59 83 22 18 31 85 28 69 43 73 79 64 34 12 52 11 84 60 57 27 72 39 2 15 54 67 25 32 78 56 49 16 30 53 74 19 40 10 37 55 58 4 20 23 14 38 45 68 7 66 41 82 63 61 46 21 75 24 5 70 13 44 76 65 8 80 77 35 51 6 62 48 17 50 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.34 10 -0.9 11 0.27 12 0.27 13 0.37 14 0.37 15 0.41 16 0.72 17 -0.14 18 -0.15 19 -0.15 2 -0.34 20 0.31 22 0.41 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.08 29 0.08 3 -0.34 30 1.16 31 0.28 32 0.28 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.4 5 -0.36 50 0.4 6 -0.81 7 -0.84 8 -0.62 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 cation 4 7 8 9 16 cation 6 17 18 19 23 24 25 rings 6 20 21 26 27 28 29 rings 6 6 7 11 12 13 14 rings 6 8 9 16 20 21 22 rings 32 0 0 0 0 0 0 0 1 3