62466032 -OEChem-05132409093D 40 41 0 0 0 0 0 0 0999 V2000 0.4442 -0.5110 -0.4545 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5051 0.3891 1.2192 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7720 0.3755 -0.1433 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2951 -1.9202 -0.3706 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5598 1.2568 -0.9027 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4291 1.7500 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6640 2.6412 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -1.3957 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8629 -0.6697 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2113 -1.1167 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5553 -0.3576 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0383 -2.6958 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3636 4.0974 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7754 -0.2250 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3691 -2.9033 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 0.3696 -1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4218 -0.5283 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4861 0.3575 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8398 0.6608 -1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7770 -0.2371 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8987 0.6625 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6868 2.1097 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 1.8419 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4317 2.2728 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0971 2.5815 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7257 0.1392 -0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2007 -0.4499 1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2754 -2.0645 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2138 0.6481 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3467 -3.5307 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9694 4.1964 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2753 4.6985 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6270 4.5099 -0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7367 -3.8986 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9851 0.6075 -2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 -0.9850 1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3266 1.1214 -2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2589 -0.4812 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1465 1.5084 -1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5481 1.4735 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 21 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 26 1 0 0 0 0 4 9 2 0 0 0 0 4 15 1 0 0 0 0 5 21 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 13 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 2 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 20 2 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 62466032 > 0.8 > 1 195 294 179 230 184 47 199 36 198 143 217 14 266 167 190 233 77 185 2 182 192 263 268 133 51 38 314 188 201 129 65 118 150 169 109 214 298 4 302 323 148 121 216 66 171 208 319 16 256 82 262 105 3 225 305 59 43 289 197 67 33 203 137 165 97 249 113 89 73 135 187 94 158 127 57 215 173 220 13 189 140 193 209 234 286 50 52 240 17 101 309 102 96 78 252 307 147 273 321 155 11 69 228 72 317 145 219 280 293 35 303 106 320 269 164 42 259 45 70 237 253 316 170 239 103 186 226 132 84 64 258 180 114 112 80 206 204 10 177 144 131 310 260 108 56 210 311 119 93 120 175 227 128 248 251 26 20 255 60 107 231 125 40 244 98 83 28 304 25 296 274 202 181 174 235 149 224 218 23 265 222 241 7 272 267 62 157 176 191 90 34 315 53 276 238 32 154 166 221 30 163 71 19 37 245 246 156 212 146 117 313 141 271 168 54 229 322 12 152 178 232 39 183 223 136 124 91 279 61 300 283 297 162 116 159 242 111 88 48 74 99 261 31 200 9 138 81 110 205 194 207 250 211 312 86 123 264 75 247 275 104 243 41 151 288 160 282 134 76 153 122 318 68 85 161 295 236 46 290 172 270 8 324 95 142 254 58 100 126 29 257 87 21 5 130 27 55 79 301 44 63 277 115 6 308 196 15 22 92 139 278 213 287 18 24 49 292 299 284 285 306 281 291 > 29 1 -0.36 10 0.42 11 -0.15 12 -0.15 14 0.08 15 0.16 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 0.54 26 0.4 29 0.15 3 -0.87 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.62 40 0.37 5 -0.8 6 0.37 8 -0.14 9 0.41 > 7 > 8 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 donor 1 5 donor 3 3 4 9 cation 6 14 16 17 18 19 20 rings 6 4 8 9 11 12 15 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 03B927F000000001 > 67.5884 > 40.595 > 10411042 1 17979071919270967871 105312 117 18343301444881195247 10595046 47 18262517134301443942 10906281 52 17531541957544419222 11089746 13 18336259141482244116 11315181 36 18041557069674950798 12107183 9 18118675518235816314 12236239 1 18040994085762646346 12390115 104 18271817766201577585 12616971 3 17167865279131776036 13073987 5 18334857220849058467 13167372 99 18334012792172273288 13177829 73 18335139782436150765 14251764 38 18267021850146025521 14251764 75 17911528589111187225 14294032 229 18272370863748032395 14598715 104 17917131910682282800 15238133 3 18334300864118589084 155225 5 18269557126713344329 15803439 3 16772937113927117253 16079462 125 17560794459715873738 16120349 189 18189330166118768573 17844677 252 18267870656184619584 19489759 90 18271243923246157970 20621476 66 18409452449153343153 20645477 56 18273219707730260563 21033648 29 17703213109845060458 21033650 10 18264795257552864374 21421861 104 17677883540433581194 21426921 1 18339923831171256871 21623969 137 14129053703996749680 23081809 10 18040432239821418426 23402539 116 18337104670092624086 23522609 53 17677350380515860348 23557571 272 18201442518483409306 23559900 14 18131360678638375374 23569914 152 16480802212501715908 270888 7 18266740174160257825 441001 317 18412262865245304275 5104073 3 17023466481765683368 5283173 99 18343300392007845088 542803 24 18188207710432480482 6299153 45 18190457160830275850 6327066 14 18264202522861393693 6328613 192 18187650253853280332 636775 72 18339639057617887472 7062679 6 18335423460609959909 7808743 9 18410291372673415809 > 405.49 16.51 3.24 1 10.83 1.58 -0.05 12.76 0.6 -9.08 0.1 1.29 0.09 -1.14 > 852.222 > 228 > 2 5 10 $$$$