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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 5.3039 0.8216 -5.6875 -7.6563 2.7948 3.2642 -0.8352 -1.6782 -1.3799 -2.671 3.594 3.1579 3.5222 3.6043 3.9546 4.317 3.8832 3.2075 2.8056 3.5311 1.7211 1.4724 4.1553 1.4078 4.5954 0.6408 -2.8164 -4.085 -4.17 -5.2337 -5.4129 -6.5371 -6.4806 -7.1108 4.6474 2.097 3.2952 3.9149 2.4966 4.6805 3.5745 5.0023 5.3858 4.1902 4.5188 2.8562 3.4103 3.7562 3.3185 2.6692 2.8635 1.4403 1.1189 0.7081 1.1096 2.3143 5.402 4.1502 5.0701 0.6966 1.0033 -3.307 -5.1815 -7.3688 -7.6079 -7.3208 -1.0038 1.8128 -1.6429 -0.4327 0.9759 -2.0397 0.9611 0.2966 1.9178 1.8952 1.4677 0.8255 2.9949 -3.3151 1.3724 3.5394 2.895 -3.3877 -4.4544 0.2665 -3.7332 -4.4555 -0.9767 1.2016 1.1548 0.65 0.9168 0.5928 -0.4209 1.2989 -0.6967 -0.0056 0.9995 -1.4702 1.2056 0.9839 -0.2585 3.4319 3.364 -3.4775 0.9416 1.06 3.3526 4.6261 3.2571 3.2013 -2.4729 -4.2037 -5.4066 -4.35 -0.0546 -4.3487 -2.8179 -3.9225 -5.4765 -1.9043 1.4362 2.0778 0.6355 -0.4412 1.0925 -0.988 2.0903 1.5416 -2.4163 -1.2211 0.501 -0.3777 -1.8211 -1.1379 0.5072 0.8907 1.6706 0.8677 2.435 2.1273 -0.589 -1.9085 -0.6622 0.3098 -3.0901 -1.8463 -3.16 -1.1591 0.932 1.5581 -1.1384 0.186 0.9379 0.52 2.1834 1.7127 1.1892 0.6072 -0.3502 1.0056 -0.8822 -0.4922 0.4513 -1.9779 -0.4519 -2.1233 -1.858 0.2642 -0.7563 0.4325 -4.0234 -2.9992 -1.6843 -1.9085 -3.9759 -3.3942 -1.7199 -1.6462 0.7486 2.0132 2.361 -1.9989 -1.1791 0.7632 0.0287 1.2225 1.4999 2.5708 3.0241 1.7474 2.6454 -0.6837 1.7499 0.7555 -1.7347 -3.0244 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032EB9AB00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 71.0727 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.979 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18198055872789427619 10677351 27 18201173117541229487 11069576 57 18339928121394907078 11135609 149 17754152220602901002 11796584 16 17346880018698680129 12539747 167 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60123966 16 17240205451826733860 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 646.34 17.06 4.95 2.66 36.62 5.79 -0.94 -0.64 -6.85 -9.34 -1.75 -1.6 -1.8 -4.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1383.279 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 356.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 95 143 20 45 36 128 82 76 72 119 22 127 64 148 65 31 93 124 2 147 32 71 108 67 26 51 129 120 68 101 54 40 78 23 152 91 59 134 83 16 17 18 113 21 133 10 66 14 136 4 106 150 56 116 19 62 61 105 99 24 107 102 138 75 50 58 12 137 100 29 115 80 69 8 90 34 146 55 63 131 114 25 7 44 111 41 79 70 57 60 52 35 130 49 39 140 77 149 89 47 6 104 37 98 145 42 3 103 151 30 11 28 123 121 142 97 86 122 96 46 81 125 139 135 126 27 88 53 132 84 43 74 33 109 85 13 112 73 38 87 117 48 144 5 15 9 94 110 141 118 92 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.57 10 -0.23 11 0.3 14 0.3 2 -0.57 20 0.36 23 0.57 24 0.57 26 0.32 27 0.46 28 0.05 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.08 33 -0.15 34 0.56 4 -0.36 5 -0.66 56 0.37 6 -0.73 62 0.15 63 0.15 64 0.15 7 0.58 8 -0.71 9 -0.42 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 3 8 10 27 cation 5 14 18 19 21 22 rings 5 3 4 31 32 34 rings 5 7 8 9 10 27 rings 6 11 12 13 15 16 17 rings 6 28 29 30 31 32 33 rings 34 1 1 0 0 0 0 0 1 2