68529117 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 16 8 8 8 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 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 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 19 20 20 21 21 22 23 23 23 24 24 24 25 25 26 26 27 28 28 29 2 3 7 9 16 10 23 24 13 16 35 25 39 27 29 12 17 11 30 31 14 15 16 20 18 19 18 32 19 33 21 34 36 37 22 38 22 40 41 42 43 44 45 46 47 26 27 28 48 49 29 50 51 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 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 1.8026 2.8222 0.4247 0.314 -6.7609 -0.8779 1.8697 5.4636 2.3103 -6.2827 -4.8527 1.5468 -2.2031 -3.8328 -4.5478 0.2683 3.5052 -2.508 -3.223 1.9783 3.9369 3.1734 -6.2954 -8.2209 3.0862 3.0957 4.286 4.2876 5.4336 -6.8743 -6.4174 -4.0578 -5.3336 4.1244 -0.7357 -1.7762 -2.9996 1.3922 1.0082 4.8675 3.5095 -6.6578 -6.6398 -5.2029 -8.6924 -8.5805 -8.5707 2.1853 4.3524 4.318 6.3886 0.0854 0.1988 -0.1747 0.1787 0.9943 -1.3893 1.5003 2.2085 -1.1719 0.3053 -0.1431 -1.5055 -0.974 0.5622 -1.2639 -0.8115 -1.8446 0.1468 -1.6794 -2.512 -2.8512 -3.1849 2.3806 0.9447 1.7721 1.8624 1.9515 2.1255 2.2889 -0.6041 0.9139 1.4374 -1.8217 -1.6107 -2.2162 0.7452 -2.5544 -2.7805 1.7447 -3.3751 -3.9684 2.8953 2.9443 2.437 1.4239 1.4422 -0.0923 1.751 1.9253 2.2045 2.4967 -1.8318 -2.8659 -2.2249 1.4218 -0.5151 0.1374 -0.8527 -0.1929 -0.724 0.6829 0.5386 0.3946 0.2712 1.1773 -0.2339 0.6997 -0.9788 1.0435 -0.3676 1.2585 -0.1149 1.0037 -0.5274 -0.5848 -0.1356 1.2519 -0.8053 1.9179 1.1563 0.8624 1.5877 1.7813 -0.7364 -1.8395 -0.439 1.5673 -0.9728 2.1336 -0.347 -0.3127 1.6765 -1.4249 0.3474 -0.5698 0.2809 -1.4926 -0.6402 1.8304 -1.8872 2.9986 1.6277 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0415ABDD00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 87.5573 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.765 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 18261945254815706492 11961588 58 16200149949734979340 1200032 147 16371878264504644606 12422481 6 17313366942558822148 13150687 139 16773524377727472684 13878862 14 18337935814957470917 14118638 360 18342172319754911711 14251764 30 8718015057075355016 14461889 52 18042131010956313099 14739800 52 18202277026434366760 15183329 4 17418379091221600937 15238133 3 14562797833950624279 15420108 30 18265321980064279274 20511986 3 18272643580336854407 21033648 144 18334572452217754031 21033648 29 17240480283016447879 21403212 168 18342167896085900520 21792934 111 12252173079629276071 21859007 373 17896305923242797021 22149856 69 18042714787727827235 23419403 2 17970327262533789382 23559900 14 17240778237445355571 3004659 81 18272087146044344259 3411729 13 18408599284407570586 4112364 45 17417509403130018336 474 4 18263085581696628450 5104073 3 18409739460907447091 513532 50 18342747316658789718 57359948 33 16342863119047237425 58260988 393 17840863302293491015 5895379 119 16914840041246354792 59755656 215 18413390947159602808 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 563.12 16.4 3.25 1.76 32.94 0.6 -0.71 -10.25 -0.18 -5.11 0.77 -1.8 -0.32 0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1194.019 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 314.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 17 93 53 101 11 13 100 64 84 74 87 4 10 92 41 44 91 12 55 71 104 67 50 33 68 85 82 62 46 96 27 59 20 65 7 37 28 31 22 90 25 39 70 69 49 6 95 38 45 15 8 66 88 56 51 47 97 52 72 61 75 99 78 63 9 5 26 89 60 35 30 73 81 94 77 43 102 36 32 34 19 86 40 98 42 23 29 57 103 80 2 16 83 79 18 76 21 3 58 54 24 48 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 1.45 10 0.41 11 -0.14 12 0.09 13 0.12 14 -0.15 15 -0.15 16 0.54 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.27 24 0.27 25 0.2 26 -0.15 27 0.16 28 -0.15 29 0.16 3 -0.65 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.42 4 -0.57 40 0.15 41 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 6 -0.55 7 -0.76 8 -0.62 9 -0.01 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 donor 1 8 acceptor 6 11 13 14 15 18 19 rings 6 8 25 26 27 28 29 rings 6 9 12 17 20 21 22 rings 29 0 0 0 0 0 0 0 1 2