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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 3.4529 3.9514 3.774 -1.3931 2.1583 -6.0967 -2.0297 1.6225 -4.8673 1.2022 -4.4605 2.1322 -3.1845 0.1604 3.5245 0.5066 4.5507 -5.8224 -6.7445 -0.0597 4.6515 1.5492 -1.1273 0.4652 -1.1979 0.4962 5.4852 -7.1039 -5.8625 5.6912 -2.0792 -1.7435 -0.4558 -1.5099 6.511 6.6143 -2.7611 -4.0384 -5.0061 1.7181 0.7944 -5.2763 -4.3176 -3.2934 -2.9944 0.1291 -5.3976 -5.0842 -6.9499 -7.7316 1.9193 -1.8725 0.0359 1.4991 5.4228 -6.9057 -7.5013 -7.8802 -6.3488 -5.7278 -4.8822 5.7998 -3.0838 -0.1789 -1.5352 -0.8111 -2.5054 7.2324 7.4161 -3.366 -3.424 -2.2885 0.2987 2.1139 -0.4042 -3.954 0.8132 -0.9267 -2.0521 -0.2797 -1.0174 1.6322 -2.4707 -0.6533 -2.6309 2.2389 1.1153 -0.9802 0.149 -1.1341 0.3695 -2.0435 -0.275 -1.722 2.4971 -2.4178 -2.7601 2.5456 -0.2809 -1.1082 1.5081 -1.1383 3.0621 3.3686 3.1103 2.1772 -1.1477 -1.575 3.9719 -0.4851 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2019.06.18 45.692 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18338240366745950711 10974685 15 17827352181446691933 12422481 6 18201997776192471552 12633046 712 17534062144779024683 12788726 201 18115045085976433302 13402501 40 18413669110937587233 14040221 97 18197489839561827808 14068700 675 18202283606688676393 14117953 113 18334575720872365493 14294032 229 18044665199862975460 14747282 305 17828495665076543634 15238133 3 18040719215981556323 15328829 1 17022904536607424418 15815584 197 18270139975271262615 19319366 153 15535645435076808224 20028762 73 17775849008038868822 20764821 26 18190476037638646967 21223535 225 18201158763955185393 21792965 78 18193828255066013558 22182313 1 17702961227636370902 25223398 141 18187078404173753132 4144715 1 17971196077987434659 469060 322 18262531290334459637 46939830 39 17530685437564623453 6086070 43 18263070180261247547 66674814 147 18409727387928041569 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 732.74 15.35 4.47 2.31 5.92 1.79 0.59 -7.05 1.82 4.61 0.15 -0.28 0.31 1.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1552.86 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 410.3 Conformer RMSD 7 2012.02.08 1.4 Diverse Conformer ID List 6 2012.02.08 1 55 83 109 99 126 66 54 49 46 133 111 19 16 121 105 4 25 23 92 86 112 89 131 88 115 33 51 21 38 64 100 2 56 76 138 108 43 77 94 129 40 84 140 37 98 72 113 137 65 36 74 11 97 45 107 48 71 135 75 13 117 69 32 73 78 7 31 52 104 116 61 93 5 58 29 67 114 132 15 139 125 91 60 103 41 96 81 42 85 26 128 50 30 62 123 8 35 39 122 28 24 3 130 101 90 10 118 63 44 110 59 82 14 124 106 102 119 53 127 120 12 136 95 68 22 70 27 17 9 87 20 80 18 34 57 134 6 79 47 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 0.37 10 0.44 12 0.06 13 0.3 14 -0.14 15 0.54 16 -0.15 17 0.09 18 0.27 19 0.27 2 -0.57 20 0.09 21 0.06 22 -0.15 23 -0.14 24 -0.15 25 0.54 26 -0.15 27 -0.15 3 -0.5 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 0.14 35 -0.15 36 -0.15 37 0.14 4 -0.57 46 0.15 5 -0.48 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 6 -0.81 62 0.15 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.73 8 0.12 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 6 14 23 26 31 32 33 rings 6 17 21 27 30 35 36 rings 6 8 12 16 20 22 24 rings 7 1 5 8 12 15 17 21 rings 37 1 0 1 0 0 0 0 1 2