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2.1468 -1.2744 1.1031 -2.3162 -0.5502 -1.9588 -1.9043 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032A889800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 49.6275 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.689 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 17614828631312464907 10670039 82 18122637308118480844 10842077 115 18268124548729381584 11059048 146 18052553070500170264 11595378 159 17895477024107489864 12100795 323 18197492037819873424 12596602 18 16154576292043170395 13561361 72 18337955717556404065 14081887 123 18410009965999132063 14251757 17 18130514054399696570 14251764 38 18343582970954596432 14347329 18 18115325375267578300 14466204 15 18338797789477687778 15322535 138 18336816516099266369 15961568 22 17907015436795366324 16067690 210 17970895893863865176 20398071 114 18410853226956547897 20567600 299 17400350153788840381 20764821 26 18195244404045214377 21095088 737 18341039745241570245 21315764 268 18412547617213782315 21860390 5 17404858155715875039 23559900 14 18272380780342566518 3117164 225 18261939761985220882 325973 47 18340763745811150616 4573279 150 17906689797530055464 469060 322 18118986899533922491 4742675 86 17982989426774435732 50150288 127 16484482531191188097 5047190 48 17834956751868017384 508706 21 18410572911420183158 5252454 2 18194141632695074129 6086070 43 18340475674075532822 6608658 132 17334202928840064452 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 562.3 10.62 6.47 1.7 2.84 3.19 -0.16 6.12 0.16 -2.21 0.72 0.89 0.39 3.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1137.191 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 332.2 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 1 136 48 98 117 157 153 94 170 12 5 81 14 121 172 66 138 73 118 178 38 109 74 166 39 188 8 60 35 103 175 89 168 131 125 171 184 63 44 95 40 27 142 22 17 105 130 137 123 100 127 183 67 116 49 186 36 96 86 26 151 43 15 80 25 163 92 102 90 104 146 10 106 159 129 177 97 114 93 41 62 165 182 79 54 2 161 50 158 111 185 69 187 61 149 33 119 162 28 57 52 167 68 34 173 85 179 75 101 58 99 78 24 115 134 110 164 113 169 53 45 56 160 21 9 133 147 180 107 32 154 59 150 70 155 91 3 64 122 143 55 84 51 124 20 13 18 132 140 23 148 65 6 156 76 77 7 141 46 83 181 88 174 11 144 4 112 29 152 42 120 72 47 128 108 37 19 176 30 139 126 135 82 87 71 145 16 31 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.06 12 0.06 13 0.36 14 0.36 16 0.57 17 -0.02 18 0.44 19 -0.15 2 1.5 20 -0.14 21 -0.15 22 0.1 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 0.14 3 -0.08 4 -0.65 42 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 6 -0.57 7 -0.85 8 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 hydrophobe 1 15 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 3 17 19 21 22 rings 6 20 23 24 25 26 27 rings 6 7 9 10 11 13 14 rings 28 1 0 1 0 0 0 0 1 2