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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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 5.466 5.3382 6.8845 3.0702 5.2005 3.7819 2.197 -7.5241 -6.3166 -0.3804 -5.4501 -3.8937 -0.1787 -6.6115 -7.669 -7.3442 -5.8179 -7.0739 -4.1399 -3.1553 -1.8329 1.7695 -1.5397 -2.5965 0.3111 2.8239 -0.7846 2.06 1.8388 0.6128 2.9213 3.6851 -0.1772 -0.3851 3.8795 4.6435 4.7408 0.8295 -0.5796 0.6214 5.5645 3.9829 1.2287 -6.3653 -8.6982 -7.7093 -7.7691 -5.4945 -5.4013 -6.9483 -8.1247 -7.7033 -3.3646 -6.6307 -2.4376 1.8842 1.4121 3.0979 0.9774 1.8729 2.7372 1.3478 -0.0502 1.1007 2.2391 3.6378 -0.8571 5.4875 1.3116 -1.6345 -0.4047 -0.0007 0.9306 0.1911 -1.9741 -0.8921 1.6228 1.7795 2.8612 4.0531 0.8852 -2.6044 -2.2365 0.2673 -1.4849 -1.5107 -0.5479 0.5061 1.6871 1.667 -1.4078 -0.174 0.7697 0.3404 -2.6794 -1.0005 -1.8649 -2.1236 -1.5955 1.3095 -3.2038 -3.9243 -1.3601 -0.4969 -1.7091 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158.2334 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18409449177084472382 10581848 31 18187363178118182501 11513181 2 17982172524532657470 11828532 37 18339651126248869518 12107698 1 17203331066242044536 12128747 34 18201709666188082593 12156800 1 12186055334814027424 12422481 6 18187628216228319593 1361 2 18186240653754531244 14020679 6 17458347464019690307 14068700 675 18412830161616543124 14114211 68 17968955097481223418 14849402 71 18041574598085345661 14955137 171 18131633391860300381 15001296 14 17969223506671495805 15264996 19 17912664414255012152 15324884 4 18124049072664748370 15439362 3 17971487435773837300 15840311 113 18060700594207885361 15927050 60 17903647611220229902 15968369 153 17907295808335331755 16728300 4 13396960259236683516 17492 54 17531257175062900788 19315092 285 15431422946274401184 21033648 29 18341607178903809738 23559900 14 18413112770437759269 24771293 8 18337661022702095385 3411729 13 18342728642045963105 394071 54 18411132528990783489 4093350 32 17418373605783199660 513532 50 18343864416114540342 5265222 85 17109337425046674924 86090 222 18410288129688102234 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 801.45 16.97 4.03 2.4 26.81 0.24 -0.56 -0.83 1.35 -2.47 -0.03 -4.1 0.74 0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1742.04 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 442.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 47 8 21 51 63 46 55 68 65 57 40 23 45 48 43 15 41 61 62 37 36 66 67 53 7 56 25 26 59 52 30 29 12 33 42 24 14 22 58 35 31 19 20 50 3 16 39 49 44 64 54 60 18 34 11 32 17 38 2 10 6 27 5 9 28 4 13 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.34 10 -0.57 11 -0.84 12 -0.62 13 -0.48 14 0.37 15 0.28 17 0.37 18 0.28 19 0.41 2 -0.34 20 -0.15 22 0.2 23 0.12 24 0.16 25 0.57 26 -0.14 3 -0.34 30 0.3 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.14 36 -0.14 37 -0.15 38 -0.15 39 0.14 4 -0.34 40 -0.15 41 1.16 42 1.16 43 0.19 5 -0.34 52 0.4 53 0.15 54 0.4 55 0.15 6 -0.34 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.19 73 0.15 8 -0.68 9 -0.68 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 10 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 11 12 19 cation 3 22 28 29 hydrophobe 5 11 14 15 16 17 rings 6 12 19 20 21 23 24 rings 6 26 31 32 35 36 37 rings 6 27 33 34 38 40 43 rings 43 2 2 0 0 0 0 0 1 1