69996936 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 11 13 13 13 14 14 15 15 7 12 8 27 12 6 12 16 17 8 10 13 14 18 19 9 11 9 20 11 21 22 23 24 25 15 26 28 29 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 0.5234 -3.6218 1.1312 2.8181 -3.4654 3.8881 -0.8073 -2.8949 -1.5658 -2.7069 -1.3778 1.4168 -4.8862 5.2646 6.2839 3.0205 2.8388 3.664 3.8517 -1.1138 -3.1361 -0.7919 -5.5559 -5.0324 -5.1841 5.4348 -3.0622 7.2568 6.1683 -0.1386 2.0037 0.0517 0.0658 -0.3843 0.3009 -0.2203 0.8596 0.9414 -1.5459 -1.464 -0.0132 -0.4912 0.4226 -0.3882 -0.8743 0.887 1.2253 -0.5091 1.9068 -2.5227 -2.3723 -0.0791 0.0531 -1.531 1.2301 2.765 -0.2429 -1.2049 1.0269 -0.086 -1.2231 0.5357 -0.2207 -0.5312 0.6103 0.0505 0.466 -0.0763 0.339 -0.0349 -0.6663 0.0576 -0.2475 1.0623 1.2624 -1.078 -1.2706 0.68 -0.2832 0.4502 0.0958 -1.6052 -0.8389 0.765 0.1446 0.2091 -0.9513 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042C118800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 33.5216 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10680689 15 18410017658253962898 11315181 36 18187087282440346120 11401426 45 17676485073100786756 12236239 1 17749104499973488130 12500047 106 18412823590606399106 13167823 11 18408321090802035802 13288520 33 18343584057581075295 13675066 3 12612754631722663384 14251718 22 18343864437726162830 14573314 32 18341337712850661982 15048467 5 11386362638876731214 17834072 33 18409730690583682172 17834076 25 15791728616388250502 17870717 6 18272664445224837414 187816 3 18411417328103376011 19433438 38 17846500326667681599 19489759 90 18413670210327804594 200 152 15482954942949211914 20279233 1 17775013400961341110 20300324 65 18413671326761027089 20645476 183 17822002151593298083 20645477 56 18411140199702361505 20645477 70 17203338763013421526 20871999 31 18343295951597138541 21267235 1 18335990843111906131 23402539 116 18342454828953480005 23557571 272 18202287991438588305 23559900 14 18341044237645687992 26918003 58 14548738434595493847 34797466 226 17988094399718109452 351380 180 18343581863185271784 3545911 37 18040715878849840099 4214541 1 18410857650999456104 42788 4 18411700993845632360 559249 180 18337951195552063426 573450 72 18334285466602544450 9971528 1 17822010935186215708 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 291.09 11.86 1.29 0.86 15.38 0.13 -0.03 0.05 -2.22 -1.62 0.04 0.06 -0.02 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 593.647 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 166.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 202 56 144 137 94 198 161 254 27 146 164 232 251 196 128 35 211 244 238 14 46 100 255 234 87 17 214 183 250 226 242 253 32 77 95 256 149 231 23 85 61 230 252 223 111 134 197 65 184 215 225 33 108 5 130 239 159 143 203 167 131 216 6 194 148 170 113 228 48 84 163 64 66 12 69 247 193 37 191 88 8 224 38 155 120 118 93 240 186 25 220 177 243 96 20 42 138 60 116 212 205 49 79 217 36 229 200 98 235 10 173 192 227 245 185 106 18 221 121 80 153 125 112 86 208 154 31 172 29 3 209 248 246 99 7 210 45 204 176 41 89 139 133 40 24 30 43 169 101 195 9 123 19 75 28 141 190 157 91 72 71 213 59 257 222 201 73 175 54 168 126 189 127 4 207 34 92 165 110 237 22 160 135 151 119 109 166 97 39 147 249 158 187 76 162 90 58 102 57 52 124 67 241 53 136 107 236 152 117 21 26 44 181 13 122 68 132 70 11 199 63 50 188 233 47 174 156 182 16 178 15 219 2 81 62 140 105 103 83 74 82 171 179 142 115 55 114 145 218 78 129 104 206 180 51 150 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 22 1 -0.23 10 -0.15 11 -0.15 12 0.66 13 0.14 14 -0.29 15 -0.3 2 -0.53 20 0.15 21 0.15 22 0.15 26 0.15 27 0.45 28 0.15 29 0.15 3 -0.57 4 0.06 5 -0.14 6 0.14 7 0.08 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 15 hydrophobe 1 2 donor 1 3 acceptor 6 5 7 8 9 10 11 rings 15 0 0 0 0 0 0 0 1 3