75459054 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 16 8 8 7 7 6 6 6 6 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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 15 16 16 16 17 18 18 19 19 21 21 21 22 22 23 24 24 25 25 26 27 27 28 28 30 30 31 20 22 29 55 29 6 7 8 20 23 9 32 33 10 11 15 34 35 18 19 13 36 14 37 13 14 17 38 39 40 41 42 17 20 21 43 24 44 25 45 29 46 47 23 27 28 26 48 26 49 50 30 51 31 52 31 53 54 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 16 20 21 17 12 43 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 -3.1754 -6.4646 -4.4907 3.4277 -2.0237 4.0607 2.0235 4.256 4.0335 1.3347 1.3236 -0.754 -0.0541 -0.065 4.6086 -3.0915 -2.2167 2.9569 5.0851 -2.7106 -4.5944 -2.3978 -1.8362 2.9319 5.0602 3.9835 -2.2924 -1.1452 -5.1339 -1.6033 -1.0364 3.5847 5.1013 5.1815 3.7596 1.8647 1.8434 -0.5774 -0.5872 3.7106 5.1401 5.2522 -2.6034 2.1315 5.9311 -4.7565 -5.1765 2.0955 5.8791 3.9642 -2.7324 -0.698 -1.5097 -0.5032 -6.8259 1.0871 -2.0013 -1.5776 -1.8558 0.7056 -1.1886 -1.9718 -2.3956 0.3026 -2.6465 -1.4121 -2.2017 -2.7613 -1.5269 -3.8404 -1.2475 -2.3226 1.0482 0.9403 0.1134 -1.5919 2.4402 2.0408 2.4315 2.3236 3.0691 3.76 2.9982 -1.721 4.6877 4.3139 -1.4523 -1.5221 -1.8161 -2.3341 -3.0976 -0.8759 -3.2912 -1.0945 -4.4648 -3.9321 -4.2442 -3.3384 0.5652 0.3726 -2.5469 -0.8288 3.0128 2.8204 4.1462 4.059 2.7167 5.7145 5.0487 -2.0768 1.7529 -0.9544 -1.9912 0.1564 -0.5231 -0.9638 0.2179 1.2164 -0.773 -0.7901 1.2868 0.3397 -0.7292 1.3476 0.9194 0.4367 0.4038 -1.2534 -0.1151 0.4257 0.4507 1.0197 -0.1968 -1.0756 0.0628 -0.4177 1.4874 -0.9707 -0.9606 0.7022 -0.5112 -1.9168 -1.0746 1.3128 2.1917 -1.6248 2.0766 -1.5215 2.1973 0.8627 -0.0337 1.7072 0.3729 -1.7695 0.2627 0.9651 0.977 -1.4517 0.5748 -0.2798 2.4338 -1.9198 1.046 -1.1081 -1.8633 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 047F69EE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 97.1071 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.802 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18412259562310114815 10670039 82 18339374010937582414 10675989 125 18120660385610826941 1100329 8 17903639584327403184 11135609 187 18120654888590667293 11445158 3 16477459740409112019 11513181 2 18199762366375337534 12107698 1 18336825303945180386 12403260 363 18337667512561508898 12633257 1 17974294214144107076 12978246 48 17977113361900222448 13122387 1 16173695292049632948 14394314 77 18340496642359255009 14840074 17 18059580251867378711 20764821 26 18336836277665742936 21033648 29 16588020225501114527 2132832 1 18336250255010662890 22113638 7 17978797036108285548 23227448 37 18122351181306936421 24771750 20 17467359250299412197 25265897 201 17482861990130086853 3388396 114 18339642347193265980 463206 1 18122909986611467335 5895379 119 18340205168756084482 6004065 56 17910951667116727677 6036956 94 17974298917039267053 6287921 2 18267320745693996996 6371009 1 18409440376321988586 653340 110 18412263917903325136 6669772 16 17333368403820228901 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 620.11 11.29 6.17 1.45 1.28 4.94 0.06 -4.24 -1.65 -0.12 0.51 -0.73 -0.09 -3.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1332.677 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 343.8 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 10 28 88 62 23 74 53 68 44 29 85 92 16 46 54 79 43 50 15 26 49 66 9 84 38 55 67 52 37 51 90 11 27 56 18 76 17 14 73 81 65 80 75 70 59 6 12 13 58 78 47 64 48 20 60 31 34 71 45 35 63 72 30 3 24 40 77 69 57 19 7 91 22 32 39 36 21 41 86 33 89 61 42 82 83 8 4 5 25 87 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.08 10 -0.15 11 -0.15 12 0.03 13 -0.15 14 -0.15 16 -0.09 17 -0.18 18 -0.15 19 -0.15 2 -0.65 20 0.33 21 0.2 22 0.04 23 0.23 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.66 3 -0.57 30 -0.15 31 -0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 43 0.15 44 0.15 45 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.5 6 0.51 7 0.1 8 0.37 9 -0.14 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 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 29 anion 5 1 5 20 22 23 rings 6 22 23 27 28 30 31 rings 6 7 10 11 12 13 14 rings 6 9 18 19 24 25 26 rings 31 0 0 0 1 1 0 0 1 1