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51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 -5.154 -7.9834 -6.2395 9.8057 7.0344 4.3973 -1.3262 11.915 -1.5405 0.4138 8.7786 8.4362 10.2385 6.686 5.2438 10.5972 4.8596 -2.5669 3.1035 3.5205 -6.2875 -5.0337 -7.3698 2.6193 -3.1827 -3.1847 -4.416 -4.418 -0.7247 -7.1699 -8.5759 0.6507 -8.1759 -9.5817 2.2416 -9.3819 1.5154 1.1697 -0.9137 8.587 8.1267 9.0788 8.6413 10.4393 10.8996 6.4466 7.3166 6.8642 5.5705 -5.3306 -6.4839 3.1798 1.5723 -2.7021 -2.7172 -4.8903 -0.8383 12.5512 12.2948 -6.2341 -8.7462 -10.5208 -10.1649 2.239 -1.5449 0.3477 -4.2303 -0.1039 -4.3307 -0.9681 1.0207 2.4874 -3.425 4.1372 5.0417 -2.2151 -0.9509 -2.2085 0.2475 0.2492 -3.4331 -0.5203 1.8313 1.0188 -0.4961 -1.3437 0.5293 -2.1996 0.2857 1.4552 1.5566 0.8042 0.9054 3.3584 -2.8291 -2.3662 3.3648 -3.6251 -3.1626 1.8433 -3.7918 2.5378 4.2352 4.9429 -3.1031 -2.2956 -0.8929 -0.0715 -1.3202 -2.1732 -1.0535 0.3645 1.127 -1.1263 -1.8795 -1.1455 -1.0853 0.3103 1.6527 1.8471 0.7079 2.4702 -2.6709 -4.1837 -2.7079 -1.8806 -3.2923 -4.4117 4.3203 5.5792 2.2908 2.3666 -0.476 2.0449 -0.683 -1.1187 -0.3418 2.1755 1.3413 2.4228 0.5038 -0.2818 0.9528 -1.4048 -1.8368 1.7714 -2.9232 -0.3677 -1.5111 -3.2966 -1.1788 -0.4204 -0.5893 -2.5823 0.8262 -1.5878 0.7997 -1.6142 0.6008 0.6392 -1.2704 0.7121 1.187 -0.7227 -0.7301 0.5061 -0.0717 1.6489 2.2196 -0.1124 1.3835 -1.1686 0.3409 1.5637 0.0787 0.1464 -2.2954 -0.7726 -3.4746 -1.1125 -2.2393 -4.1428 -2.8668 1.7817 -2.5253 -2.5726 -1.2335 1.937 2.7318 1.1779 -2.2275 -1.2526 0.9327 1.8188 2.8277 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041A590600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 103.222 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.109 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10952577 141 9295280665091288370 117089 54 18058471888232443063 11828532 37 18265903629618998423 12342043 65 18268431403638327469 13530399 1 11167938070283212878 13782708 43 18267026236478201245 14359421 15 18187645830148008051 14965480 1 17751934764271680699 16990366 60 18342741861607068781 19301679 30 17917439747841565121 19303781 99 18342449370208407077 19841028 212 18129388266673855797 2026 5 18040999518669643450 20721686 146 10087644810010320226 21033648 29 10879727480998302573 21792965 78 17822013077399216594 21987483 16 18411696630634087784 23569943 247 18269556204160031867 4461854 278 16773528762113149165 6201320 82 8646497348863637447 9962374 69 17631169870099539045 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 755.57 38.37 7.1 2.86 50.9 2.71 -0.47 -80.68 15.89 -1.75 7.43 3.99 -0.36 -4.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1609.287 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 417.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 98 174 114 149 141 184 134 96 130 53 145 108 163 60 73 92 154 103 142 165 144 171 99 27 128 48 151 80 181 120 66 76 135 95 86 166 49 42 117 125 110 78 43 126 111 118 100 182 77 88 167 24 172 164 26 159 176 14 147 123 158 56 104 54 44 175 40 107 35 68 169 180 83 64 152 74 178 156 143 168 39 57 160 37 124 63 173 59 52 170 148 132 62 109 101 18 71 23 75 25 84 102 129 136 140 30 87 17 72 179 139 69 10 38 47 94 81 16 150 21 31 121 138 67 115 137 51 90 65 58 79 157 146 93 183 20 82 70 13 113 127 85 177 112 91 3 7 133 28 106 153 89 119 6 33 50 15 8 45 122 22 162 12 46 161 116 32 29 11 5 61 41 34 105 131 2 36 19 4 155 55 9 97 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 54 1 -0.18 10 -0.62 12 0.27 13 0.06 14 0.41 15 0.17 16 0.57 17 -0.15 18 0.1 19 0.38 2 -0.19 20 -0.15 21 0.42 22 0.08 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 -0.15 29 0.41 3 -0.36 30 -0.15 31 -0.15 32 0.07 33 0.19 34 -0.15 35 -0.07 36 -0.15 37 -0.07 38 0.16 39 0.47 4 -0.57 46 0.36 49 0.15 5 -0.9 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.4 58 0.37 59 0.37 6 -0.62 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.6 8 -0.8 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 3 7 9 29 cation 3 9 10 39 cation 6 18 22 25 26 27 28 rings 6 23 30 31 33 34 36 rings 6 6 15 17 19 20 24 rings 6 9 10 29 32 38 39 rings 39 0 0 0 0 0 0 0 1 9