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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 0.7729 -5.2417 -5.3462 -6.7683 -2.8966 -5.0277 -3.6057 6.2721 0.5043 5.5856 4.0122 0.2955 6.7593 7.8834 7.4908 5.9712 7.0493 4.2713 -1.657 3.2953 1.9683 1.6621 -0.1929 -2.7013 2.7109 -1.9433 -1.7461 0.929 -2.7811 -3.5709 -0.5026 -3.7304 -4.52 -4.5998 0.3255 0.5357 -5.4501 -3.8153 -0.6715 -0.4613 -1.065 6.6259 7.8757 8.8823 7.7729 7.9636 5.5272 5.6966 8.1002 6.8109 3.5158 6.4762 2.5416 -1.7541 -2.9842 -1.3031 -2.6493 -1.7854 -0.8907 -2.0926 -3.5374 -1.0069 0.1577 -1.2252 -5.3393 1.0047 -1.1497 -0.7653 -1.8409 1.7075 -1.5747 0.5968 -0.5749 1.4809 1.6936 2.8647 -2.2384 -2.2864 0.3408 -1.4062 -1.3703 -0.5423 0.3781 1.7437 1.7502 -1.0735 -0.0836 -2.6188 0.8879 0.4755 -0.8766 -2.0778 -1.5057 -1.7692 -3.2633 -3.7784 1.4738 -0.4846 -1.5147 -1.1052 0.5273 -0.5027 0.5182 2.0897 1.8132 -0.5115 1.6195 3.0449 2.7684 3.3844 -1.3688 0.4063 0.0674 1.8266 2.5671 2.3695 2.1486 -1.3645 -0.3429 1.9466 -2.5613 -2.8389 -2.5843 -3.6018 -4.1395 -4.3761 -3.5209 -4.4555 -0.4606 -2.3 -1.9845 -0.8057 -0.3136 1.3076 1.3591 3.5364 3.0351 4.1284 -2.0148 2.7654 2.727 1.5831 -3.28 -2.9047 -1.7602 -1.3057 -1.6375 0.3009 0.2389 0.4825 0.3091 0.8073 0.2682 0.408 -1.0939 0.346 -0.6227 0.5001 0.5472 0.4404 -0.6346 -0.4648 0.289 -2.0093 0.3986 0.7079 -1.4117 0.6259 1.6868 -1.268 0.7696 -0.1773 -0.3884 2.0023 1.9353 -2.2804 -0.1903 2.2006 1.1042 1.0182 1.9043 0.4876 -0.7881 0.8108 -0.379 1.3921 -1.191 -1.8741 0.587 -2.1999 0.2105 -2.8485 -2.087 -2.1734 0.2164 1.4525 0.279 -2.2516 1.372 2.0562 2.5063 1.4861 -0.065 2.8722 -1.0336 3.2085 1.2584 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CB7ADE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 151.9503 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18409725158744997591 10290309 65 18334856065424085170 11135926 11 18201998820582220246 12107698 1 17022906787233831325 12156800 1 16403721001903470749 12788726 201 17916289572752379808 13726171 33 18042679520818663041 13911987 19 18270666594258850511 14840074 17 18272094906817769418 14931854 50 18126541476097768149 14955137 171 18338528541681551035 15064986 96 18058752259603654635 15183329 4 18131064940222902622 15274700 242 18338796693817513650 15276724 80 18272375248429483190 15328829 1 17970046895885326386 15781502 13 16808448225009258195 15849732 13 18272380788526170195 16110190 28 18341337798232952066 18603816 31 16056875802492929566 19311894 1 18130781317119232231 19958102 18 18340765924065626606 21033648 29 18336807750582322001 21792961 116 18261105236716919498 21814621 53 17386277697975808410 23559900 14 18200300139605080712 2818148 4 17754464778547595895 35225 105 16300319831887701043 469060 322 17313399880510261373 57527306 92 17489875925781497113 6009941 240 17168414983047379605 7226269 152 18413383250751761992 9896288 288 17343241631121493657 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 775.31 16.33 3.8 2.41 24.63 0.3 0.69 0.31 -2.19 -1.44 0.48 -4.73 -0.91 1.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1675.278 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 431.2 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 1 41 22 9 51 37 15 52 33 40 53 25 32 54 55 23 42 50 8 27 56 24 43 38 39 11 49 47 20 46 16 31 26 14 44 13 18 29 34 28 2 12 45 48 10 36 4 7 21 17 5 35 30 3 19 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.18 10 -0.84 11 -0.62 12 -0.48 13 0.37 16 0.37 17 0.28 18 0.41 19 0.2 2 -0.34 20 -0.15 22 0.12 23 0.57 24 -0.14 25 0.16 29 -0.15 3 -0.34 30 -0.15 31 0.3 32 -0.14 33 -0.14 34 -0.15 35 0.18 36 -0.15 37 1.16 38 1.16 39 -0.15 4 -0.34 40 -0.15 41 -0.15 5 -0.34 51 0.15 52 0.4 53 0.15 6 -0.34 60 0.15 61 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.34 8 -0.68 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 8 acceptor 1 8 donor 1 9 acceptor 3 10 11 18 cation 3 19 26 27 hydrophobe 5 10 13 14 15 16 rings 6 11 18 20 21 22 25 rings 6 24 29 30 32 33 34 rings 6 28 35 36 39 40 41 rings 41 1 1 0 0 0 0 0 1 1