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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 -2.4516 1.8447 5.4886 -1.5576 4.1951 -1.1344 -0.1357 -4.7311 1.9063 1.0185 3.0181 0.0051 1.0698 5.2051 4.4367 2.0948 3.3578 -2.0418 5.4224 6.5071 -1.854 1.1154 3.6422 -2.8927 1.3953 2.6552 -2.3423 -4.2314 -1.359 -3.1304 -5.0196 -4.4692 -2.5295 -3.8057 -2.3528 -4.8637 -3.4758 2.3907 0.514 3.3736 2.6236 -0.318 0.5202 0.4115 1.725 0.4867 4.8417 -1.5051 -2.6726 5.891 4.474 6.0762 7.0325 6.3281 7.1962 -2.2665 -2.6693 -1.1841 4.6227 0.6775 2.8745 -0.168 -1.3074 -4.6733 -6.062 -5.0954 -3.9871 -1.3886 -5.8785 -3.3929 -4.3317 0.6328 0.9565 2.5547 -0.9823 -1.347 2.2272 2.8766 -1.8054 -0.5349 -1.7641 -0.4918 -3.0757 -1.7031 0.3512 1.2367 1.1155 -0.7009 -1.0332 -1.7969 -1.6865 2.0306 1.7847 -1.704 2.6835 2.5599 -2.4646 -1.8733 2.4697 -3.3946 -2.8033 -3.564 2.6093 2.2972 3.0547 2.4466 3.1701 -1.8702 -0.5156 -2.7742 -1.3668 0.531 -0.8256 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2012.11.26 10190206 1 17464286042417697428 10622 236 18335132150258400943 11115154 58 18126549336610605831 11513181 2 18338250305749024598 11578080 2 17988066877129716952 12156800 1 18196960840733277911 12422481 6 18189620436718548048 12788726 201 18125176054443737885 13140716 1 18187378597245492368 13911987 19 16888102473600834764 14068700 675 18268702981922814222 15297060 5 17988077769799587137 15361156 5 18188506683395884734 15444296 7 18335991883005766033 15484559 13 16888318609909841957 20737093 15 17976789071576421309 20764821 26 18041008323236068542 244849 19 17132113529215636432 25147074 1 18261120681551340548 3380486 77 16952500684955984128 3388396 114 17975983381400019508 469060 322 16950285083743568071 5080951 261 18194091085388614778 563151 248 18339930298652935241 6287921 2 17622740713234493689 6700243 42 17486521422588634423 7471813 234 18263916795286401830 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 725.78 11.79 5.62 2.56 9.02 0.77 0.3 4.03 -1.44 -7.53 2.34 -0.42 0.22 -5.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1544.561 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 402.7 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 23 84 101 55 36 12 80 88 37 70 19 96 66 74 89 2 32 26 6 39 75 76 81 15 97 8 100 22 44 98 60 54 34 29 91 87 95 25 90 33 64 52 51 27 42 62 5 4 79 56 58 14 24 10 40 78 50 41 57 30 99 49 82 93 31 53 71 85 77 48 45 17 7 11 65 73 20 9 92 35 83 69 47 72 94 86 28 67 43 21 38 46 16 68 61 18 102 3 13 63 59 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.18 10 0.28 11 0.3 12 0.27 14 0.3 15 0.54 16 0.08 17 0.09 18 0.41 2 -0.36 21 0.27 22 0.12 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.54 3 -0.57 30 0.18 31 -0.15 32 -0.15 33 0.09 34 -0.15 35 -0.15 36 0.16 37 0.16 4 -0.57 5 -0.66 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.37 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.55 70 0.15 8 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 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 acceptor 1 6 cation 1 7 donor 1 8 acceptor 3 14 19 20 hydrophobe 6 16 17 22 23 25 26 rings 6 24 27 28 30 31 32 rings 6 8 33 34 35 36 37 rings 37 2 2 0 0 0 0 0 1 2