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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 4.813 3.7257 4.1878 5.5157 3.9579 4.8214 -5.1599 -6.0324 -1.9698 -1.8384 -0.264 -3.0345 -3.2661 -3.7962 -1.3867 -1.2557 -2.6713 0.0516 -4.0118 0.4046 -5.1373 -1.4624 -3.5476 0.1737 1.1424 1.4408 -1.1295 -3.215 1.3863 2.3551 2.477 -2.0059 2.6534 1.1896 3.3636 3.6149 2.151 3.7741 -6.4061 4.3909 -3.6969 -1.1083 -1.8024 -3.6061 -5.0818 -3.9502 0.0733 -0.2896 0.9103 -0.7516 -4.4918 -0.6706 1.0592 -0.1855 -3.8969 1.4571 3.1996 -1.7462 2.8595 0.2516 4.5516 1.9459 -7.2 -6.6537 -6.2991 -2.054 -1.4334 -3.5337 1.9369 2.951 3.9022 -0.59 0.4248 -1.7347 0.597 -0.8679 0.8752 -1.5952 -0.3586 -0.6238 -3.0189 1.7838 -2.8582 -2.8568 0.1686 -0.1156 1.6061 2.7943 -1.9106 -3.6569 0.8258 2.4391 3.6272 -1.7619 -3.5081 -2.5607 3.4496 0.1823 2.0791 2.0455 0.7921 2.6889 -2.4008 -0.4268 2.697 1.4412 -3.4058 -3.7984 -3.2877 -2.6914 -3.5957 -1.8098 0.9057 -0.2672 0.8454 2.9467 -1.318 -4.3987 2.3042 4.4145 -1.0261 -4.1344 4.0991 -0.7954 2.5949 0.2728 3.6652 -0.9677 0.6355 -0.8461 -0.9346 -2.7124 -2.3917 -0.2634 -1.3916 0.3557 -1.3961 0.493 1.1048 1.6902 2.5061 0.8734 0.5573 0.4336 1.7461 1.0385 -0.2921 0.3135 0.1861 3.222 -0.1279 -0.9647 -0.6877 -0.7029 0.6569 2.353 -2.033 -1.7559 -1.3759 -0.0159 -1.0322 -2.4285 2.1055 1.7946 0.7413 1.2997 0.9887 -1.7508 -2.0812 -0.1213 1.5433 2.0545 0.4998 -0.7348 0.0297 0.9928 2.6672 3.6448 4.0933 -0.669 -0.172 -1.0356 1.4467 -2.5529 -2.0636 -2.1722 0.2592 -3.2593 2.5332 1.9811 1.1174 0.5577 -1.5573 -2.1686 -3.0851 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.06.29 032D8AB400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 105.1679 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10556698 54 18046891694198540229 11578080 2 18341059514691658169 12107698 1 17896017937027100424 12156800 1 17823967949428779786 13383661 66 17337565192353685727 14840074 17 18114169879168886257 15406563 42 18263369234147886108 15975801 100 16952250911660282532 16067690 210 17096952324170370164 17974551 9 9618562332973678209 20764821 26 18192707834903749049 21857420 4 15447722965691473596 23559900 14 18272647926960270411 3298306 158 18129664239417691330 35225 105 17771618224929202116 4112364 45 14923942345515847759 44802255 64 17906180895291942188 46194498 28 18411418388712254906 508706 21 18334856069823722495 5171179 24 18337393721101222076 5265222 85 17766285653864990840 57527306 92 15015603067297279672 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 752.86 10.91 5.42 2.71 4.42 0.51 -0.12 2.44 4.93 -3.62 2.32 -1.23 0.12 3.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1636.92 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 411 Conformer RMSD 7 2011.06.29 1.2 Diverse Conformer ID List 6 2012.02.08 1 47 34 69 59 74 91 36 32 9 87 58 66 82 85 31 79 12 103 51 68 101 102 64 17 95 29 14 96 88 27 94 39 10 78 54 46 72 41 45 105 52 98 80 57 6 92 97 56 40 86 53 63 99 38 2 15 30 77 44 13 107 71 67 83 25 89 76 24 84 8 100 7 20 11 50 33 65 81 104 70 61 42 3 23 37 75 90 106 16 93 60 28 49 73 26 55 5 4 18 19 62 21 48 35 43 22 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 54 1 -0.34 10 -0.7 11 -0.82 12 0.53 13 -0.04 14 -0.12 15 0.55 16 0.51 17 -0.14 18 -0.14 19 0.14 2 -0.34 20 0.51 21 0.71 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.14 36 -0.15 37 -0.15 38 1.16 39 0.28 4 -0.34 40 1.16 47 0.4 5 -0.34 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.34 60 0.15 61 0.15 62 0.15 7 -0.43 8 -0.57 9 -0.52 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 11 donor 1 8 acceptor 4 9 10 11 15 cation 6 17 22 23 27 28 32 rings 6 18 24 25 29 30 31 rings 6 26 33 34 35 36 37 rings 6 9 10 12 13 14 15 rings 40 1 0 1 0 0 0 0 1 2