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-2.3775 -2.9394 -4.7079 -5.2697 -4.3445 -0.9935 1.2698 2.1601 1.7733 4.4412 3.923 5.9 5.3938 1.7508 1.3302 1.0476 -5.381 -3.7907 -4.7561 -2.9284 -3.3215 -1.975 -1.7339 -2.9404 -2.3192 -4.342 -5.7247 -6.2964 -5.3086 -3.7171 -5.355 -0.4529 1.346 1.5354 2.013 4.2597 4.2919 3.7438 3.3654 6.5574 6.1166 5.5929 5.6793 2.0213 1.2393 0.7103 -2.0935 2.0859 1.2538 0.7636 0.4049 0.7425 0.8201 -1.3473 0.5311 1.3702 -0.7886 1.0821 -0.7081 1.1595 -0.9956 1.2749 1.1342 0.2136 -1.2518 -0.3618 1.8291 -0.1367 2.0021 -2.0583 -3.3846 -3.5414 1.2691 -2.4352 0.7755 1.1537 2.4639 -1.0518 -1.2857 2.1694 0.6632 -0.9639 -1.1116 0.7887 2.2477 -1.4587 -1.4038 0.0957 2.18 1.0722 0.5306 -1.439 -0.0503 2.2449 2.4216 -0.6576 -0.522 1.6897 3.0554 -1.7184 -4.183 -4.4368 1.4135 1.1555 0.3068 -0.67 -0.2575 0.1183 1.0468 0.1539 -1.4322 1.1877 0.2984 -1.2805 1.222 -0.3552 -1.243 0.2789 -0.7465 0.103 0.003 0.6375 -0.217 0.2503 -0.585 -1.1136 -0.8072 0.5319 1.8089 0.2835 -2.4275 2.1967 1.0897 1.2853 -0.4369 -1.4337 -2.0817 2.224 1.1417 -0.4635 -0.4878 -2.0146 -1.3668 -1.3591 -0.4296 -1.809 1.1475 0.5724 1.6799 0.783 -0.9481 0.9538 -0.7535 -1.6175 -0.4971 -2.1052 -1.5321 1.0346 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01CEE24600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 55.8032 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 63.293 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18410573981173176940 10366900 7 17988631996004400065 10675989 125 17612016089438636381 10906281 52 18114762467868606348 11135609 187 18410845544119482701 11135926 11 18411132498451265199 11315181 36 18201435908666313017 11421498 54 17775290413276932784 11488393 25 18127416653263076102 11545043 162 13686290305755815749 11578080 2 17606394354598295733 12236239 1 18272649056462647100 12788726 201 17274266016005989145 13224815 77 18339360769279374631 13533116 47 18129938967549145931 13631057 29 18129091394181717783 14341114 328 18272936011648568968 14787075 74 18272088344213359264 14790565 3 18338237171506748804 14840074 17 18187083979225478172 15788980 27 16443065001824654196 17138139 8 17770188825511819631 17349148 13 18259990370396502312 17980427 23 14490195998710280886 18681886 176 18337667620404955888 20028762 73 18272083903544788398 20197701 30 18335696178802247834 20511986 3 18201423741329710749 21054139 6 18271234019046130279 21421861 104 18194408787997417921 21623969 137 18335431174745575371 21857420 4 12849407612715218901 23557571 272 16081648868454272901 23559900 14 18125152740986825402 34934 24 18343301440470046605 3633792 109 18267580209744336493 4258327 124 17751936954709580548 463206 1 17910384328192799871 474229 33 18410011065774601278 5104073 3 18188501155619845217 5486654 2 18341618161124596668 59755656 215 18342182120627435014 59755656 520 18335697287051724534 9709674 26 18264488373823807047 9971528 1 8286193925528723190 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 517.22 12.96 2.99 1.28 6.06 2.58 0.01 -5.73 -0.2 2.27 0.06 -1.07 0.15 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1105.287 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 290.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 7 25 64 59 62 36 60 40 55 13 54 49 65 46 56 67 31 14 2 8 43 16 52 37 23 24 15 29 18 20 50 61 28 51 41 35 19 39 12 66 34 47 38 57 9 22 48 27 17 32 3 4 63 33 30 42 21 5 58 26 11 45 44 10 6 53 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 -0.08 16 0.57 17 0.3 18 0.45 19 -0.14 2 -0.57 20 0.27 21 0.27 22 0.28 23 0.28 24 -0.15 25 -0.15 26 -0.11 3 -0.56 4 -0.73 42 0.37 5 -0.81 54 0.15 55 0.15 56 0.15 6 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.4 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 donor 1 5 cation 5 1 19 24 25 26 rings 6 3 5 20 21 22 23 rings 6 6 7 8 10 11 13 rings 6 6 7 9 10 12 14 rings 6 6 8 9 11 12 15 rings 6 7 8 9 13 14 15 rings 26 1 1 0 0 0 0 0 1 2