94378 -OEChem-04192416133D 46 46 0 0 0 0 0 0 0999 V2000 -1.1386 -0.4979 1.8925 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5502 1.8400 -0.2379 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6825 -0.4852 -1.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7110 0.0430 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0476 0.0982 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5001 -0.1273 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2198 0.2412 -0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 -0.1674 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5832 0.2709 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9793 -0.3885 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4078 -0.3634 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5219 -0.6200 1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8982 -0.5804 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7523 0.4349 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6015 0.6227 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 -1.7472 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8732 0.6590 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 -1.7106 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4414 -0.5076 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8988 2.9857 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7281 -0.7882 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5847 0.9624 -1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1738 -0.8151 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0447 0.9423 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 0.6916 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6287 -1.0510 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2018 -0.5913 -1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0939 1.1618 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.9798 -1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9836 0.7789 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6027 1.0941 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7198 -0.6559 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5456 0.6171 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4353 -1.1254 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4688 0.1167 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 -1.5933 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7876 -0.3913 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6695 1.3720 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6974 0.4490 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1075 1.4966 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9274 -2.6900 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1686 -2.6269 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9114 -1.3822 -1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5799 3.8338 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7239 2.8776 1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9832 3.2296 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 19 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 18 2 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 M END > 94378 > 1 > 1 237 349 271 306 351 256 94 103 170 36 186 92 16 310 282 48 199 159 308 239 65 2 280 75 80 178 297 148 84 250 352 23 255 314 257 194 247 249 361 307 97 96 315 118 228 115 309 33 175 15 264 47 122 235 25 109 106 294 26 269 68 149 153 191 145 171 342 72 112 102 227 105 167 217 79 62 138 172 174 156 37 161 277 203 41 322 263 231 116 346 204 267 206 150 243 82 19 136 325 292 200 253 262 8 70 285 357 347 259 287 229 302 78 132 134 71 90 274 190 12 225 232 3 93 223 198 43 275 117 350 58 83 140 211 209 219 27 143 6 179 158 130 196 207 104 165 160 20 114 279 86 270 358 251 329 11 192 312 180 283 214 288 189 89 30 276 221 195 108 272 293 88 337 362 286 13 60 208 76 201 356 284 252 328 69 164 67 344 355 57 5 331 40 215 236 298 184 289 17 182 261 230 265 107 296 131 50 234 248 290 129 121 7 304 162 244 139 363 18 266 9 87 213 187 45 319 212 42 341 359 311 49 339 73 34 260 299 127 324 74 152 360 21 317 32 254 38 240 197 29 91 168 364 224 100 185 345 334 343 111 313 61 300 177 281 24 154 258 220 218 35 10 268 163 31 144 226 348 113 303 147 155 98 59 321 216 320 120 128 110 245 169 133 124 157 44 55 95 56 28 14 146 210 291 222 318 335 238 326 233 22 353 151 246 241 54 330 53 176 4 354 301 173 327 64 63 336 81 135 39 142 340 338 205 323 193 295 181 123 85 101 77 278 305 137 333 316 141 66 332 188 99 119 125 166 51 183 52 202 126 273 242 46 > 18 1 -0.57 10 0.45 11 0.06 12 0.14 13 -0.14 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.36 20 0.28 3 -0.53 40 0.15 41 0.15 42 0.15 43 0.45 8 0.06 > 10 > 7 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 3 donor 3 4 6 8 hydrophobe 3 5 7 9 hydrophobe 6 13 15 16 17 18 19 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 000170AA00000001 > 36.2181 > 35.531 > 10 15 13984664750552611323 10299344 5 17704071781682989559 10638233 991 18131355223966710185 10666366 153 12607414282477629649 11135609 127 18059284487571676808 11211813 74 18335414673982858053 11638347 137 8790887402388315909 12730499 353 18260555524016501402 13073987 5 7925644292725009206 13617811 41 15698005140834274809 13685833 64 11240003355878703704 13885169 127 11600013142113014419 14123256 10 17458345222014937143 14170010 4 18113338626359963469 14216079 64 12823300096061367421 14251764 18 12829212178926957107 14251764 46 17989204836967024759 14933364 13 18408886222693418637 15183329 4 17632578236967686131 15690457 1 10879984762792934941 18222031 100 15052015684042446211 20157964 124 18411700989102343622 20281389 69 17240757364056855133 20554085 129 16370719344879057337 21150785 3 18202562887210722961 21267235 1 15554445198331600691 21362267 313 12974148646823802485 221357 26 18411983538185251936 22224240 67 15140681380718754323 23035841 295 14979954770886107679 23081809 10 17418099793471419723 23424782 7 18262241144272368235 23522609 53 17202228324688352977 246663 6 15554445207100727271 28498 318 15626222391166043375 29717793 49 17489316269825157606 3004659 81 17775567520630975542 33532 11 10735881673207623629 34797466 226 18411981351872331535 4340502 62 10953459613748414417 5758199 1 16877943811827347281 59521099 67 17775564248188254568 59682541 35 14345803755848857605 59682541 52 18343585122785861646 6025842 7 18342178847926002974 > 393.98 26.07 1.65 1.06 59.07 1.16 -0.18 5.78 9.59 -4.68 0.02 0.02 -0.15 0.76 > 778.225 > 235.4 > 2 5 10 $$$$