61372345 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 17 8 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 15 16 16 17 10 5 8 25 10 11 28 6 9 18 7 19 20 8 21 22 23 24 10 26 27 12 13 14 15 16 29 17 30 31 32 33 17 34 1 2 1 1 1 1 1 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 1 1 1 5 3 6 9 18 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 -5.8447 0.8591 4.5912 -0.2303 3.3788 3.3893 4.8658 5.6085 2.1262 0.8581 -1.5751 -2.5607 -1.9098 -3.881 -2.2297 -3.2301 -4.2157 3.485 2.9647 2.8289 5.1338 5.1018 6.3741 6.1029 4.8727 2.0519 2.1837 -0.0495 -1.2098 -4.6518 -1.8262 -1.5037 -3.1149 -3.4779 1.066 1.3195 -0.7558 -0.6876 0.0739 0.6118 0.8121 0.0273 -0.7245 0.1112 -0.2838 -1.2096 1.0591 -0.7924 -2.6542 1.4764 0.5506 0.9085 -0.1136 1.5464 1.8734 0.4479 -0.6255 0.7165 -0.9285 -1.5862 -1.1205 -1.6789 1.8382 -1.5118 -3.0831 -2.7785 -3.2416 2.5259 0.4024 -0.8699 -0.4739 -0.3199 -0.4215 1.0015 1.3087 0.2361 -0.7453 -0.6589 -0.1439 0.1985 -0.3174 0.3675 0.3909 -0.1487 0.194 -1.1281 1.707 1.1037 1.262 2.3142 0.6656 -0.4587 -1.4373 -0.0695 -1.7669 -0.1887 -0.5817 0.6346 -0.5324 1.2013 0.6589 -0.2869 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03A877B900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 35.4573 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18131630097567591095 11045977 3 18201437004167381584 11089746 13 17632290168656941652 11132069 177 18335140890458514095 117890 112 17989489593499261737 12236239 1 17168147840297440268 12251169 10 18261112980252719429 12507557 5 16415473895887017690 12596602 18 17240771713010146792 12616971 3 17022901285391131806 12633257 1 18261114092649450533 13533116 47 18200314295163244518 13551218 46 17676762059394062210 13668630 136 14201397158236281576 13675066 3 18272370901653554470 13760787 5 16225766345900879366 14251718 22 9223228546677525194 14341114 176 18412829092696856368 15042514 8 18189344618704701291 15375358 24 18201722846756697071 15375462 189 16950554485324629592 15537594 2 17240480304042917690 16988056 13 11298930470384385786 1813 80 16370730288334271670 19050596 39 18113901597661217694 19141452 34 18408041827258605511 19489759 90 18413666916014061475 200 152 16702299049054987023 20279233 1 18202291298521013607 204376 136 16630526254219446550 20645477 56 18410857646693776933 20645477 70 16988287469679810630 21033648 29 17774992518719416210 21065198 57 18342174488296287898 212916 134 18410565172153055187 21618674 25 18202565055689542951 21637258 2 14996288058860782041 22854114 59 17989205962564739958 22959321 60 18130782404288666234 23366157 5 17461729685586939340 23402539 116 18412539921243967189 23503953 91 18261110807162869348 23557571 272 18202006576797076635 23559900 14 18341620295892076678 23622692 88 17967533476100790157 26918003 58 18202282507139501642 2916195 48 18130785629830639993 351380 180 17988922271021148177 351380 3 16732979821716928306 3545911 37 18413110532933819006 4214541 1 18410012151926456566 474 4 14908183075150633860 5104073 3 18115598178521111401 5385378 56 18191874423018772571 542803 24 17530969089936336174 573450 72 18113615720063687603 5924683 9 18200587137377126759 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 335.89 12.72 1.69 0.93 5.79 0.84 -0.11 -2.98 -3.11 -1.8 -0.16 0.75 -0.11 0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 689.607 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 195.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 22 61 74 21 95 94 82 98 31 64 75 50 27 88 42 5 13 101 91 36 20 40 68 9 37 90 87 86 4 46 26 67 12 15 100 16 89 93 66 72 85 97 53 103 45 59 43 56 17 99 25 51 81 29 84 18 30 77 78 7 19 11 44 92 76 102 52 48 65 28 23 69 55 10 63 60 2 57 6 14 104 71 3 80 33 49 70 83 24 8 38 96 35 58 79 39 32 54 47 73 41 62 34 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 -0.18 10 0.57 11 0.12 12 -0.14 13 -0.15 14 -0.15 15 0.14 16 -0.15 17 0.18 2 -0.57 25 0.36 28 0.37 29 0.15 3 -0.9 30 0.15 34 0.15 4 -0.55 5 0.27 8 0.27 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 5 3 5 6 7 8 rings 6 11 12 13 14 16 17 rings 17 1 0 1 0 0 0 0 1 3