60555413 -OEChem-05052408233D 49 50 0 1 0 0 0 0 0999 V2000 0.1304 0.9516 0.6758 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2415 0.1535 1.8545 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4367 -1.3157 -1.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4322 0.8683 0.0986 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5253 0.8420 -0.3818 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4285 -1.4626 -0.0604 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6437 -1.8347 1.1160 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8849 1.2944 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9252 0.2034 -0.5316 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9188 0.9735 -1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8133 0.3004 0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4318 -0.1461 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3551 0.7406 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9431 -1.3748 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2280 2.3114 -1.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 -0.2958 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3727 0.0016 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7680 -0.9368 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 -2.5825 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2375 -0.8068 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8723 1.0976 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6020 -0.5193 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1016 0.5769 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2368 1.3853 0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0152 -2.4313 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8606 2.0060 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0409 2.1542 -0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 1.6629 0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 -0.1740 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7004 0.8565 -2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2019 0.1682 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5983 1.1250 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0801 -0.0458 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4913 1.5544 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5256 2.5455 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9661 3.1211 -1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6893 2.3435 -2.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3064 -2.8875 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1112 -3.4208 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4602 -2.3933 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8638 -1.6630 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 1.7491 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5554 2.2483 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6596 -2.9623 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6236 -2.0969 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2348 -3.1168 -0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6823 1.8757 1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4206 2.9316 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9442 2.0894 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 11 2 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 14 1 0 0 0 0 6 16 2 0 0 0 0 7 18 3 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 60555413 > 0.8 > 1 119 124 364 362 328 6 241 366 336 318 300 282 234 199 189 276 118 334 279 72 351 158 120 253 258 187 303 131 152 206 201 39 287 305 181 285 71 256 146 338 173 213 231 250 22 224 192 56 306 157 299 294 223 242 343 188 280 209 335 46 92 251 314 193 114 271 116 320 87 313 174 75 301 365 98 25 274 99 277 196 3 330 64 226 339 220 140 254 50 132 167 195 337 261 340 272 138 243 148 147 359 5 310 260 155 175 143 161 35 115 239 191 357 172 216 298 221 85 235 278 70 228 164 125 321 210 168 218 13 198 290 319 17 325 312 166 333 354 204 292 341 342 111 219 355 180 358 42 323 51 160 171 263 326 154 68 202 18 316 268 66 97 214 236 48 283 135 245 36 77 183 26 44 270 252 24 348 307 41 275 156 121 344 352 273 170 28 291 141 12 165 353 159 38 356 304 10 264 346 65 162 332 126 123 240 297 266 55 45 104 11 308 281 95 110 74 43 197 94 329 229 293 151 324 203 54 102 296 265 2 233 176 311 322 259 289 20 7 238 262 211 117 247 67 142 29 133 4 130 107 106 145 63 100 194 347 232 96 177 40 86 19 21 244 182 91 53 108 327 309 128 225 93 82 284 179 345 105 295 134 249 190 186 73 60 62 144 230 37 9 49 30 8 27 267 200 59 286 237 79 88 113 317 16 217 350 76 184 163 122 103 331 207 215 58 136 101 81 363 349 137 33 255 185 89 83 248 90 212 153 205 150 34 269 127 14 32 52 80 78 109 227 23 178 57 360 15 288 139 31 361 61 69 302 257 222 112 149 47 246 208 129 315 169 84 > 27 1 -0.08 10 0.3 11 0.71 12 -0.05 14 0.05 16 0.33 17 0.05 18 0.36 19 0.18 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 0.28 26 0.28 3 -0.36 4 -0.36 41 0.15 42 0.15 43 0.15 5 -0.66 6 -0.57 7 -0.56 8 0.3 9 0.2 > 8 > 8 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 5 1 6 12 14 16 rings 6 17 20 21 22 23 24 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 039C009500000001 > 81.7295 > 40.603 > 106641 1 11746945308305369236 10763959 59 17312816091565437892 11719270 70 17203610346353499406 11796584 16 18202288030837138294 12166972 35 18409166644823406200 12236239 1 18410009948571316940 12616971 3 18113620084467846061 13533116 47 18335979784388848730 13583140 156 16515685584786999795 13631057 29 18340202020767193287 13782708 43 16773792649225564535 14251764 18 18408320000112119826 14294032 229 18127703625391965017 14341114 176 16950285087606089932 15183329 4 18060142020308829616 1577012 14 18409448085481978922 15849732 13 18334016112366259044 17349148 13 18408603660325104234 18335252 114 18113891650670402677 18681886 176 18340202002911584456 21033648 144 17677893611514614285 21054139 6 18340484564409766351 21150785 3 18335700589717823654 21267235 1 18129942403576100527 23081809 10 18409164419850505298 23559900 14 17703782609729103089 2838139 119 17748828539835474077 3004659 81 18343586240136598664 3545911 37 18201999907160986289 4073 2 18335707135000790819 4325135 7 18408886261474887439 474 4 18187089459693281745 57724786 102 16878520040849600748 59755656 215 17775006760852256814 59755656 520 17676209070144942771 > 506.37 18.46 2.23 1.27 2.73 0.71 -0.2 -1.8 -0.56 1.21 -0.36 -0.59 -0.37 -2.73 > 1043.889 > 294.5 > 2 5 10 $$$$