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45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 -2.2724 -3.1894 6.0394 0.9667 -1.3863 1.4566 -3.4208 0.6971 0.5423 1.6018 1.3806 -0.5647 0.6473 -0.7845 2.663 2.6885 2.0102 -0.9456 -2.7002 3.8095 1.0695 -4.7828 3.8068 -4.821 -5.5798 4.9338 4.9322 -4.4004 -5.1579 -5.2149 5.9756 -0.4779 1.1935 2.6815 1.4275 -0.2955 -1.1384 -1.2698 2.4758 1.5712 2.8078 -0.7561 -0.279 3.8425 1.4757 -0.0158 1.4755 -5.2525 3.7513 -3.0176 -4.1776 -5.8432 -6.6463 -5.4681 5.814 -4.5254 -3.3344 -4.1432 -5.8167 -6.2589 -4.8423 -2.3577 6.9409 5.2128 5.8472 1.3031 -2.2204 2.0502 -3.9909 -0.8838 1.5157 0.0588 -2.0675 -2.6972 -3.2904 -0.6734 -2.066 0.4187 0.4575 -0.2375 1.147 -4.5495 0.854 -1.0952 -0.841 2.8813 0.0168 1.9401 -0.0912 1.2301 -0.0584 1.3107 1.207 2.5262 2.3976 3.4477 -2.701 -2.2686 -3.1252 -3.7779 -1.9984 -2.9902 1.1967 -5.4063 -4.926 -3.8483 0.0152 1.6693 -1.9029 3.1475 2.9889 3.5395 -0.883 3.0014 0.9754 -0.9093 -0.3395 1.0585 1.345 -0.534 1.1036 1.3922 2.8056 3.3411 2.2816 3.3184 1.5451 3.8775 3.945 3.6424 -2.8522 -0.3158 0.9425 0.466 -0.9282 -0.668 -0.1698 -0.3746 1.0341 -0.6679 -0.3692 -1.2618 -0.7673 -1.1881 0.0494 -0.1691 1.3109 -2.6538 -0.4587 0.6077 -0.9578 0.3144 0.1156 1.8424 -0.1768 0.898 0.6507 2.5313 0.5154 2.0345 0.6662 1.434 1.8077 -0.5973 -1.6348 -2.3225 -1.1364 -0.5494 0.8108 2.2418 1.5817 -3.3316 -2.9468 0.8233 -1.9367 -0.9527 -0.1851 -0.102 -0.0894 -0.2908 2.1877 2.1556 0.0169 -1.2618 1.3238 3.6152 2.3516 0.2083 0.1937 2.3509 2.497 -3.7901 0.9535 1.2749 -0.4041 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967B5800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 82.1107 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.08 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18338237068032005082 10493431 412 18338512057855538054 10906281 52 18338523066458253996 10928967 22 13264124037622416521 11115154 58 16832602450920410399 12390115 104 18269842067785632556 12422481 6 17968096395557105637 12633257 1 18186239524299023067 12788726 201 17620204555909483119 12892183 10 18336559222615996635 13140716 1 18262517129721413023 13540713 4 17534048684482686655 14178342 30 18189066437725397735 14347329 18 15410619134141753505 14347332 77 9870380213388770448 14466204 15 18413107290154902649 14739800 52 17702931565948647155 14765038 42 18337673139459056120 14790565 3 18337391659950020908 15420108 30 18271799112426050807 15475509 84 17763747589668816185 16112460 7 18412823612387327616 17913733 40 18337100190177918640 20511986 3 17917418779863467033 20739085 24 18260275135518738972 21033648 29 17677902232516465781 21421861 104 18191021197173286386 21756936 100 17845929749179721372 22182313 1 17605547748236259999 23379529 103 7853275537218524897 23559900 14 17629493990645551903 2838139 119 16487256564657615896 3380486 145 18040425595359098471 3411729 13 18342459196956351415 44802255 64 16127538249351039764 5104073 3 18263347253074893112 56638632 10 18341601676766594173 633830 44 18202280308163862126 636775 72 17697870720866205136 79837 15 18192155008294278963 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 600.43 12.52 4.54 1.94 3.77 3.51 -0.38 -12.56 7.67 -4.22 1.31 2.21 -0.62 -0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1292.462 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 333 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 12 7 9 2 4 13 5 10 6 11 3 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.68 10 0.21 11 -0.16 12 0.3 13 -0.33 14 0.48 16 -0.15 17 0.27 18 0.28 19 0.69 2 -0.57 20 -0.15 21 0.26 22 0.3 23 -0.15 26 -0.15 27 0.08 3 -0.36 31 0.28 4 -0.69 44 0.15 49 0.15 5 -0.66 50 0.37 55 0.15 6 0.05 62 0.4 7 -0.73 8 0.16 9 0.21 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 7 donor 4 4 8 9 10 rings 5 6 11 13 15 16 rings 6 15 16 20 23 26 27 rings 6 22 24 25 28 29 30 rings 6 5 8 11 12 13 14 rings 31 1 1 0 0 0 0 0 1 2