71268047 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 8 8 8 8 8 8 7 7 7 7 7 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 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 21 21 21 22 23 23 24 24 13 15 12 31 14 32 16 34 23 42 24 43 13 17 18 18 19 17 22 20 21 36 20 22 13 14 25 26 15 27 16 28 29 30 19 33 20 23 24 35 37 38 39 40 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 12 2 13 14 25 3 1 13 1 7 12 26 1 1 14 3 15 12 27 2 1 15 1 14 16 28 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 3.4179 3.7274 3.5629 5.5379 -5.0105 -5.3079 1.1204 -0.5003 -0.219 -3.4343 -2.6044 3.1112 2.5176 4.162 4.5983 5.1927 -0.0552 0.8012 -1.0478 -2.3641 -4.8077 -1.5327 -5.1919 -5.6737 2.3571 2.4258 5.0083 5.2979 4.4679 6.0906 3.0281 3.2579 1.5509 5.9183 -4.9559 -3.2021 -1.7623 -4.5787 -6.243 -5.544 -6.7325 -5.2732 -5.8832 -0.456 2.5399 -0.5696 -2.2715 0.0613 -2.254 0.0862 -1.314 1.9596 -0.5629 1.4987 1.3189 0.613 0.3512 -0.3568 -1.7403 0.7326 -1.1387 -0.1522 0.2696 -0.1797 2.2562 0.7455 -1.437 1.5644 1.2737 0.8322 0.2739 -2.4265 -1.6986 3.1124 -0.0637 -1.8608 -3.1533 0.3366 -1.4523 3.2338 1.6519 1.0423 -2.0309 -1.1765 0.675 -3.0376 -0.8889 0.2866 2.1029 -1.153 2.3037 -1.199 -0.2897 0.3284 -1.062 0.0573 -0.8296 0.6909 -0.5347 1.1998 -0.0759 0.1162 -0.5451 0.2337 -0.1549 -0.3129 -0.0834 -1.1671 1.0692 -0.0924 1.4462 -1.4045 1.6999 -0.6393 0.5657 0.7401 -0.0725 2.8753 0.5263 -1.0006 -1.0404 0.4862 -1.5773 1.0868 0.99 0.8189 -0.1935 3.0107 -1.1772 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043F76CF00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 55.2689 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 97.044 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17603871074523669560 11796584 16 15213292050221853961 12236239 1 18272372014514333719 12403259 118 15770060519111897665 12403259 226 18336255752711362908 12403259 415 18336540543365811804 12422481 6 18060702788371918623 12596602 18 17989204867332476779 12616971 3 15554436388989510540 13533116 47 18272369802057504704 13544653 18 17748823025545410133 13862211 1 18186796998185264939 15788980 27 17530679918678911335 15880784 105 18343585165967494067 17349148 13 17530966873664730583 17844677 252 18411984645896508613 1813 80 17676204688587165373 18222031 100 17894628171087194461 18927931 339 18113902633196839487 20028762 73 18341325686468317535 20715895 44 12966851186926368074 21150785 3 11891345274303649291 21267235 1 18187653483024725055 21682296 61 18341899528342431950 22182313 1 18191870024623913743 23402539 116 18333445444098221751 23522609 53 18123222110549467148 23559900 14 16733274537682439820 293599 30 10879996873793308839 312425 54 18202566163801752627 34797466 226 13262683612490376035 4340502 62 16200436879177913679 465052 167 17749117685597057026 5104073 3 18131073766042995347 59755656 215 18187926114806548951 7495541 125 17060052700613849139 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 433.79 13.67 2.16 1.34 4.81 0.31 -0.61 -6.6 -2.03 -0.63 0.71 0.34 -0.01 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 921.514 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 237.9 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 42 57 40 80 84 51 86 34 27 45 52 53 92 72 90 67 38 79 60 55 46 94 88 33 93 58 14 81 13 48 31 75 91 29 78 41 73 54 59 82 56 64 19 87 24 70 47 61 71 23 76 15 44 39 62 50 28 89 85 43 9 16 37 20 21 66 36 35 83 74 10 8 17 77 63 49 6 25 2 30 18 7 32 3 26 22 65 12 11 4 5 68 69 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.56 10 -0.87 11 -0.62 12 0.28 13 0.54 14 0.28 15 0.28 16 0.28 17 0.11 18 0.04 19 0.23 2 -0.68 20 0.41 21 0.37 22 0.47 23 0.28 24 0.28 3 -0.68 31 0.4 32 0.4 33 0.15 34 0.4 36 0.4 37 0.15 4 -0.68 42 0.4 43 0.4 5 -0.68 6 -0.68 7 0.05 8 -0.57 9 -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 19 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 3 7 8 18 cation 3 7 9 17 cation 3 9 11 22 cation 5 1 12 13 14 15 rings 5 7 8 17 18 19 rings 6 9 11 17 19 20 22 rings 24 4 3 1 0 0 0 0 1 3