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39 1 1 16 14 22 25 42 1 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 2.4169 -0.7175 -1.2009 0.4434 1.3294 -3.8256 -6.7759 0.6721 -4.5888 0.4118 4.3236 3.3158 1.2248 -0.8504 1.2801 -1.5935 3.6883 5.0198 2.6215 4.7515 5.6013 -0.6876 0.065 0.4995 -2.4715 1.5062 -3.6848 2.162 -4.3918 -5.7953 -1.1212 3.4756 -5.6641 -7.0074 3.4481 2.1198 5.0836 3.8379 1.5102 -0.5551 -1.5268 -2.2342 3.4157 2.7904 4.3196 5.7963 3.3091 5.3796 4.2999 5.5893 6.6439 0.5365 -0.5237 1.0431 -2.8388 -1.9406 2.2476 0.9135 -3.5559 -4.1571 -5.625 -5.9551 -1.7977 -0.2473 -1.6533 4.3471 -5.8796 -5.5546 -7.8859 -7.2374 4.2909 1.5997 2.2327 2.1499 -2.8527 0.2731 -3.1542 0.9169 -0.0591 -1.5722 0.36 0.9141 1.1086 1.1568 2.1742 0.7811 -0.3263 -0.5329 0.8207 2.4439 -0.1714 1.2551 2.3087 -1.7501 1.0487 3.5058 -0.568 -2.7817 0.3057 -3.0061 -0.2498 1.1799 2.3983 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Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.849 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17846215501690891577 10305334 12 16835662237772253914 12047536 79 18263355894354523945 12373685 5 18335413604947386371 12422481 6 18263341660663632194 12633257 1 17968945322013695267 12717326 69 17604438521287180019 12977781 61 17387674025554499550 13140716 1 18121496014394812789 13782708 43 14129873931366472920 14020679 6 17913482725646275856 15420108 30 18201427121126302934 15815584 197 18260542295110619551 17909252 39 17823985528244899019 1979834 28 18260547831460665448 20511986 3 17917986187982333509 21421861 104 18272367521292759298 23559900 14 17386571228234973415 244849 19 17460014224330543687 3380486 145 18044907208495129444 3411729 13 18342177764844742238 4340502 62 18335989730799831027 469060 322 18116702105295815087 5104073 3 18265626390403337993 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 689.82 12.33 4.14 2.52 18 2.62 0.47 -3.93 9.64 -5.63 0.39 0.24 0.26 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1481.084 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 376.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 4 27 94 88 58 72 3 31 57 78 103 97 19 39 59 101 11 40 26 70 33 84 60 73 6 14 34 36 79 32 96 83 44 74 95 30 53 71 102 65 46 89 77 17 104 63 12 38 2 80 49 87 76 29 43 16 48 55 91 18 99 41 51 45 93 68 69 50 85 1 100 7 56 35 37 81 20 67 28 86 15 54 22 66 10 23 47 75 62 42 9 90 5 92 98 82 8 64 24 21 61 13 52 25 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.56 10 0.2 12 0.42 13 0.28 15 -0.03 16 0.06 19 -0.29 2 -0.43 22 0.57 23 0.66 25 0.06 26 0.48 27 0.57 28 -0.04 29 0.3 3 -0.57 30 0.3 31 0.28 32 -0.15 33 0.28 34 0.28 35 -0.15 36 -0.01 4 -0.57 47 0.15 5 -0.28 6 -0.57 66 0.15 7 -0.56 71 0.15 72 0.15 8 -0.47 9 -0.66 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 11 17 18 20 21 rings 5 5 28 32 35 36 rings 6 1 10 12 13 15 19 rings 6 7 9 29 30 33 34 rings 6 8 10 14 15 16 22 rings 36 4 4 0 0 0 0 0 1 2