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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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 4.9892 -4.9089 -0.9404 -1.9997 6.0909 5.1853 5.2182 -4.1106 -2.7119 -0.9968 0.4493 1.1923 1.2909 2.577 2.6755 -0.9095 3.4074 -1.8658 -3.2118 -4.1499 -3.1637 -4.967 -3.8366 -1.4136 -1.6292 -2.9174 -0.3785 0.9569 1.9296 1.2187 -1.3275 3.4259 3.1642 2.4532 -0.7857 0.2924 1.2955 0.6122 0.7953 1.4046 2.4718 3.1011 3.2674 2.576 -0.7936 -1.3674 4.3659 3.6346 -2.0272 -1.4097 -3.7007 -3.0715 -2.2694 -5.6168 -5.5887 -4.3424 -4.164 -4.7427 -3.2617 -2.358 -3.413 -2.657 -1.9916 -0.2387 -0.7534 -0.4237 1.7401 0.4729 3.9164 2.6466 0.281 -0.9175 -1.3238 7.0406 5.9817 -0.5748 -0.2071 -0.533 -5.2266 -1.7109 -0.4144 0.7082 1.9658 -1.0327 -3.1365 4.0049 5.3373 2.8389 5.2951 2.801 4.0539 4.1298 3.002 2.9869 0.6632 0.3202 2.4058 0.4552 -2.8558 -1.35 0.0426 -3.3168 -2.6338 -3.1974 -1.4394 -4.3035 -1.3725 -2.5669 -0.8088 -4.3296 3.8526 5.5746 6.1507 1.8811 2.9268 5.2046 6.238 1.9973 2.5653 3.9181 5.0406 4.0891 4.2947 3.2022 2.011 3.9629 2.8584 0.9424 3.2101 1.5835 2.7685 1.4895 -0.1632 -1.7865 -3.3821 0.2153 -1.0191 0.6268 -4.4035 -3.1268 -2.4463 -4.1287 -0.991 -3.0126 0.121 -4.0873 -5.3272 -3.6012 -1.4654 0.0508 0.4267 -0.3564 -0.4409 -1.5054 0.7789 -1.1747 1.1722 -0.4258 0.9755 -1.2861 -0.7465 -0.579 -0.2108 -1.2213 -0.8535 -0.0504 -0.6928 -0.6172 0.0997 0.0841 1.2022 -1.5249 2.5711 0.0647 0.1664 3.7127 1.0973 0.93 0.1042 1.6012 -1.9578 0.6214 -0.05 1.4471 -3.362 -1.8234 0.4877 -1.0311 -0.4001 0.8774 -2.3095 -1.0287 -0.4045 -1.9202 1.0318 -0.1961 -1.2222 0.3677 -1.684 -0.5667 -0.0131 1.1761 1.1709 -1.168 -1.888 -2.3456 2.7275 2.6093 1.3779 0.2467 4.6735 3.6607 3.7004 1.0284 2.1117 -1.7642 -0.4229 2.2523 -0.6945 1.9737 -3.3593 -3.7898 -3.9747 0.7742 -1.5087 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0366F09200000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 28.7286 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.939 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17900242123056288178 11285246 1 15677159873524390983 12788726 201 17393603580289521393 1361 2 18266160765665025597 14040222 75 18192438463503744276 14363568 33 18190488058435152145 15320467 1 18191583039130919184 15961568 22 18192990409618700445 16067690 210 17607524627145933704 17627616 140 18045785843014398460 20764821 26 18190737729658979644 21033648 144 18198347256018807035 22113638 7 18409440380237206276 25265897 201 17840906076046449798 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 673.97 9.58 8.74 2.34 4.62 4.57 0.47 2.44 1.8 2.1 -6.47 -2.16 -2.38 -1.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1347.576 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 397.8 Conformer RMSD 7 2012.02.08 1.4 Diverse Conformer ID List 6 2012.02.08 2 7 70 10 90 84 86 83 99 5 88 98 47 63 44 34 12 87 82 26 69 40 16 46 91 64 92 72 17 54 56 38 71 45 55 32 19 25 78 96 66 6 58 24 13 93 11 81 53 50 28 75 9 41 60 79 74 77 100 15 51 94 48 33 21 62 76 89 3 30 59 80 31 85 43 73 8 29 49 20 18 22 23 95 65 67 39 52 57 68 42 61 37 1 36 4 97 14 35 27 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 1.38 10 -0.73 19 0.3 2 -0.57 20 0.57 21 0.36 22 0.3 24 0.36 25 0.57 27 0.14 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 0.57 32 -0.14 33 -0.15 34 -0.15 35 0.06 4 -0.57 5 -0.77 59 0.37 6 -0.77 66 0.37 67 0.15 68 0.15 69 0.15 7 -0.7 70 0.15 74 0.5 75 0.5 8 -0.66 9 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 16.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 10 donor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 4 1 5 6 7 anion 6 11 12 13 14 15 17 rings 6 28 29 30 32 33 34 rings 35 2 2 0 0 0 0 0 1 4