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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 3.8032 0.7387 -2.4146 2.9894 5.2746 -3.8311 2.9961 2.6957 4.082 1.3334 1.8918 2.4472 6.2589 1.7202 0.2261 1.181 0.2779 -1.0333 -0.0783 6.2816 7.6167 -1.1856 -2.4513 -0.6502 -0.1589 -2.0147 -1.5234 -4.8037 -4.295 -3.4846 -3.3617 -4.6853 -4.4394 -5.7631 -5.6401 3.979 2.2475 2.7697 3.4603 6.0511 2.1991 0.333 2.0354 -1.8738 -0.1909 5.3117 7.0338 6.5176 7.5827 8.3853 7.9276 -0.3242 0.5532 -2.696 -1.8124 -5.8303 -4.7006 -4.71 -5.3881 -3.9966 -3.9157 -2.4441 -4.7864 -4.3446 -6.6981 -6.4795 -1.3413 -0.3599 2.7059 0.2971 0.274 -3.3325 1.4787 2.7563 -0.2136 2.7431 -0.4676 -1.5022 -0.465 -2.493 3.2312 2.2426 -2.7112 3.2191 2.2305 0.0862 -0.3414 2.7187 -3.1238 -2.1446 -3.4838 -2.351 -3.6902 -2.742 -4.1339 2.2641 1.1092 2.9739 0.6639 2.5288 1.3737 1.5685 1.3379 3.6196 2.9139 -1.5419 -3.2249 3.6258 1.8637 3.6263 1.8385 -0.0376 -0.429 1.1563 -0.7499 -0.8844 0.7064 -1.5389 -3.9312 -1.8903 -4.2981 -2.9526 -3.1515 -1.6531 -4.2079 -3.6907 -5.1599 0.5275 3.8742 -0.2369 3.0813 1.0264 -0.408 1.0727 -1.3991 0.9699 0.3715 0.1238 1.8126 1.0327 0.3266 0.3838 0.7029 -0.1775 -0.4075 -0.6983 1.0777 -0.9093 -0.4848 0.4784 -1.5086 -1.8253 0.2674 -0.8147 -0.0804 -1.3585 0.5914 -1.1565 0.7935 -0.7741 1.2389 -0.6389 0.1335 -0.646 0.899 0.1196 0.892 2.2879 2.6014 1.7058 0.2607 -0.4477 -1.3443 2.0846 -1.4639 1.0341 -2.5157 -2.3184 -2.4318 -1.8303 1.2833 -0.2924 0.3448 -2.2007 1.2807 -1.8649 1.6451 -0.454 -1.7852 -0.8146 1.2569 2.1955 1.1745 0.1437 -1.2457 1.4984 0.1141 1.4872 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0380FF5D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 110.5914 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18046344133017630295 10316853 100 18337956693278669541 10864689 126 18124037827685415109 1100329 8 18411699893849123668 11513181 2 17770781522518885508 11578080 2 17559375042071291472 12156800 1 18194711287034241326 12422481 6 18196390302205718507 12522641 33 18263353700280591221 12788726 201 18261384577469911450 13122387 1 18338789040502191823 13140716 1 18411694417696944305 13402501 40 18338237046625467665 1361 2 18265326210981163985 15264996 154 17033616249194630751 15297060 5 18059579057639526211 15968369 153 18056467576802549717 15975801 100 17823124653595213109 17852330 162 18267045937856848182 20764821 26 18337660958662246535 21133410 38 18202282533621779939 21133410 62 18116418251677362493 21133410 90 17274821406573960801 21796203 349 17900862423919464777 373842 8 18193278718769775763 392239 28 18051975810237204431 4058900 60 18050567335510383189 463206 1 18411980256882991825 469060 322 17313372444396201702 508706 21 18411131472386734363 5171179 24 17985819556950986016 5265222 85 18408606946160650628 552612 73 18056751251699743912 653340 110 18053652857416952801 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 687.73 13.35 6.03 1.39 11.97 2.56 0.11 -0.74 0.15 -7.98 -0.36 0.37 -0.25 1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1484.726 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 378 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 70 69 123 86 13 180 135 61 89 185 64 36 58 184 72 162 122 9 71 121 98 160 183 52 139 148 131 130 29 57 81 16 59 161 181 126 17 150 73 169 103 106 164 166 56 176 137 3 42 178 6 104 76 88 120 129 158 96 65 168 35 28 153 115 4 136 188 189 14 119 147 182 171 175 77 40 173 167 84 111 140 156 75 152 45 155 102 30 113 27 22 31 118 51 142 114 43 87 26 117 67 179 100 5 134 53 144 83 91 90 33 82 20 97 99 177 133 154 132 49 93 108 78 138 146 32 170 48 74 127 116 47 60 94 165 63 186 109 174 124 151 46 187 18 159 54 190 112 55 38 105 107 37 101 39 149 92 34 95 68 21 157 125 12 2 10 143 66 110 80 8 172 24 145 15 25 11 41 163 79 23 141 44 19 50 128 62 7 85 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 47 1 -0.23 10 -0.14 11 0.62 12 0.09 13 0.25 14 -0.18 15 -0.15 16 -0.15 17 0.03 18 -0.15 19 -0.15 2 -0.57 22 0.08 23 0.1 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.37 29 0.37 3 -0.17 30 0.08 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.42 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.7 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.84 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 0.3 8 0.14 9 0.66 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 acceptor 1 3 acceptor 1 6 cation 3 13 20 21 hydrophobe 5 1 4 9 11 12 rings 6 10 15 16 18 19 22 rings 6 17 23 24 25 26 27 rings 6 30 31 32 33 34 35 rings 35 0 0 0 1 1 0 0 1 1