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-2.0666 -3.4856 1.9974 -1.1335 0.4445 -0.8955 -2.2882 0.4139 0.4099 -1.0535 -1.9129 0.0244 1.2133 0.6806 -0.8442 -1.0325 0.0828 1.5009 -0.1794 0.606 1.0455 -0.1005 -0.8211 -0.2515 -1.2742 -1.2809 -0.8041 0.3739 1.7332 0.7566 2.2078 1.0589 0.1394 -1.4867 1.3772 -0.8215 0.6643 -0.2955 -1.2216 -0.4947 1.5421 1.809 -0.7802 0.3976 -2.1052 -1.7 -2.2578 -1.7013 2.5925 1.0491 1.5466 1.2797 0.1992 3.0211 2.6317 -1.8972 -2.1925 -0.5515 2.1839 1.8492 0.8939 -1.6636 -1.3832 -0.4868 1.1679 -0.42 -1.2329 -2.0769 -0.0457 -1.3839 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 038BE4E400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.756 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.288 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18341898506788386222 10674148 151 16989130851370589568 11578080 2 18122627150563361193 11963148 33 18187640328042058267 12166972 35 15410894071756422370 12236239 1 15410890777711515361 12403259 415 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18410854386439280435 23559900 14 18271241724586490497 249057 3 13470685953957956896 2838139 119 12679463063194991963 3009799 131 11025794301685121637 335352 9 17275103946897881684 34797466 226 17968103027656270468 350125 39 18202001031962402165 3633792 109 14635136903033639377 4093350 32 15554446332218843024 4325135 7 17530966890791819756 4340502 62 18408885131276353579 4461854 278 18057617653978263431 5104073 3 18264197011579212912 54039377 194 18058735672709197606 58260988 393 17240476983959630564 59755656 215 18343862199821465239 633830 44 16916769813192166808 70251023 43 12541793160335980456 9962374 69 17750805531674871843 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 608.17 17.01 2.01 1.63 19.94 0.18 0.22 -0.33 1.15 -0.43 -0.24 -0.48 -0.35 0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1298.752 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 341.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 71 51 73 100 79 198 136 15 187 138 173 49 97 59 212 30 200 218 77 162 91 29 214 163 146 216 114 41 115 119 102 194 186 94 13 141 61 177 117 174 52 209 128 70 32 46 139 45 172 170 109 92 206 86 201 6 43 76 166 33 121 132 179 113 62 171 208 204 48 64 53 26 82 205 81 5 58 67 25 63 23 99 210 196 219 28 105 74 178 135 3 89 145 34 108 164 155 193 35 69 95 83 127 192 78 176 4 54 222 199 168 50 159 150 203 220 126 161 129 188 2 72 213 147 144 55 181 183 151 16 133 156 221 215 8 195 65 18 47 184 185 10 123 39 202 165 152 12 137 140 37 7 31 223 131 189 191 9 14 22 40 154 27 104 60 217 84 106 134 142 169 20 149 66 160 182 107 157 75 120 11 19 88 101 85 87 197 112 21 148 153 80 44 125 111 130 207 38 68 167 42 124 93 110 143 158 17 56 116 90 98 118 175 211 180 190 24 57 122 103 36 96 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 29 1 1.51 10 -0.7 14 0.34 15 0.34 19 0.28 2 -0.34 20 0.28 23 0.14 24 -0.28 25 0.45 28 -0.29 29 -0.14 3 -0.68 30 0.34 31 -0.14 32 0.54 4 -0.68 5 -0.57 54 0.4 55 0.15 56 0.4 57 0.15 6 -0.55 60 0.15 61 0.5 62 0.5 7 -0.57 8 -0.77 9 -0.77 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 10 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 5 11 12 15 16 18 rings 6 11 12 13 14 17 19 rings 6 13 14 20 21 23 24 rings 6 20 24 28 29 31 32 rings 32 8 4 4 0 0 0 0 1 6