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38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 0.5113 -2.0629 -4.374 -1.1024 2.7417 1.5927 3.5095 -2.4859 -5.0378 -6.0193 0.7828 -0.4816 -0.1515 1.2526 2.2793 1.8046 -1.8304 -3.313 -3.4713 -4.8528 -5.9556 -5.6631 2.3644 3.6101 1.4815 3.6018 4.7364 4.752 5.8865 5.8943 -0.5135 -0.2205 1.2639 2.4876 1.7851 -1.8171 -2.6216 -3.2907 -3.3006 -4.9162 -6.9321 -6.392 -5.7091 -0.8533 2.4473 3.8499 1.833 -1.6155 -4.3084 -5.2155 2.7174 4.7512 4.7579 6.7752 6.7895 -1.1926 -0.2937 -0.6238 -4.3964 -0.5077 -5.1545 -3.0879 2.4494 3.4534 1.1785 1.7495 -2.0759 -3.52 -3.8994 -2.846 -1.4366 -1.6363 0.1881 1.6378 2.1749 1.2182 -0.1937 0.8308 1.6725 1.343 2.7438 1.3563 3.5205 2.133 3.2151 -1.9586 -3.649 -4.0526 -2.9172 -1.31 -1.6922 -2.2893 0.1406 1.7261 2.3208 1.5652 -0.8982 -0.257 -5.3048 -5.4327 -3.9471 0.8657 2.074 4.0237 0.7433 2.9919 0.5268 4.3634 1.8972 3.8203 0.2738 -0.0749 -0.0832 -0.4647 0.2697 0.2546 -0.603 0.5893 -0.2812 -1.5563 1.8776 -0.2505 0.1344 -0.3365 0.0795 -0.2743 0.3102 0.4165 -0.0494 0.3205 -0.1298 0.3617 -0.0124 -0.1641 1.045 -1.0423 0.5776 -1.1827 0.4374 -0.4427 -1.3423 1.2221 -1.4229 1.1544 -1.3658 1.4055 -0.0735 1.5137 -1.1291 1.4062 0.2223 -0.052 1.4548 -0.223 -0.1152 -0.3021 -0.974 0.3717 0.0163 -1.887 -1.6221 1.2785 -1.8675 1.0157 -0.5513 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A046D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.2477 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 101.636 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18339929328148874297 10411042 1 17618222806465301570 10675989 125 18340212882227353472 10937287 8 18410576223035511094 11136131 41 18334566915657009906 11719270 70 18410848859270376008 12107183 9 18334846248177580650 12293681 160 17917720140485790360 12788726 201 17758106386723599218 138480 1 17978513027100863386 14068700 675 17841431432620639962 14251757 5 18051982707796816304 14251764 75 18341624698102076041 14294032 229 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7808743 9 18265895941764591296 9981440 41 18335988665605815539 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 553.71 13.92 6.24 0.97 6.17 7.23 0.05 -18.18 -2.07 -3.11 -0.98 -0.21 -0.56 -0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1161.74 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 72 122 36 177 109 57 23 139 176 140 12 49 130 27 209 180 2 110 73 195 47 75 148 197 207 10 142 167 131 127 4 120 210 145 98 153 159 86 69 138 203 170 124 198 35 156 88 183 113 173 206 90 191 91 181 65 100 93 117 115 205 151 13 184 192 54 160 19 174 194 68 38 17 202 84 89 137 32 71 61 125 3 80 143 59 95 40 52 5 190 185 56 33 42 108 135 28 171 166 103 39 144 172 169 196 67 48 118 163 41 164 20 87 26 147 189 102 34 165 81 31 16 204 208 104 55 99 37 50 79 44 62 116 112 51 149 126 162 6 70 15 188 76 201 157 132 158 58 14 66 30 53 11 154 168 119 123 46 187 107 105 134 106 101 155 77 146 193 21 179 64 92 199 121 97 29 45 136 133 150 7 43 182 83 178 141 161 152 82 85 18 25 114 9 111 129 186 63 8 78 60 200 128 22 94 74 96 175 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.56 10 -0.68 11 -0.56 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.56 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.62 24 -0.14 25 0.36 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 30 -0.15 4 -0.68 44 0.4 45 0.4 46 0.4 48 0.4 49 0.4 5 -0.56 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.68 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 20 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 12 13 14 15 16 rings 6 24 26 27 28 29 30 rings 6 3 18 19 20 21 22 rings 30 10 10 0 0 0 0 0 1 1