59088089 -OEChem-05032420563D 46 47 0 0 0 0 0 0 0999 V2000 -0.9735 4.0732 -0.2785 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8006 0.2529 1.9378 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3420 -0.7114 1.7270 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1938 -1.8326 -0.6165 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4414 1.7467 -0.1142 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 1.6046 -0.2444 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0382 -1.5592 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9049 -0.5208 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 -1.1526 1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4603 -2.9456 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7930 -1.7116 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1403 -0.2798 1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6392 0.1779 -1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8447 1.3588 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 0.6599 1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6091 1.1176 -1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7427 2.3631 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9431 0.1561 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7797 2.4045 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3434 -0.3741 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2095 -0.2949 0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7781 -0.9465 -1.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5102 -0.7875 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0787 -1.4392 -1.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9448 -1.3596 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6525 -1.1287 2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4882 -0.1567 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9172 -1.8590 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6941 -3.2520 -0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9995 -2.9589 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2438 -3.7124 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2720 -0.7744 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1289 -2.0436 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5894 -2.4615 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3254 -0.8103 2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2011 0.0291 -2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 0.8392 2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 1.6534 -2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 3.0025 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8493 3.0249 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4215 0.7338 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4891 -0.1722 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3145 -0.2317 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7946 2.0928 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1148 -1.0133 -2.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4177 -1.8844 -2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 21 1 0 0 0 0 3 23 1 0 0 0 0 4 25 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 5 41 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 M END > 59088089 > 0.8 > 1 220 116 313 232 206 384 43 239 66 302 231 157 121 238 367 326 327 212 205 177 335 100 171 30 117 228 40 134 240 158 129 345 161 291 99 75 193 381 26 275 95 322 355 378 373 216 166 125 245 340 89 17 363 135 281 286 67 285 243 144 272 15 258 160 333 284 165 174 213 104 137 379 81 225 19 69 375 155 277 229 289 86 347 94 350 265 339 141 97 53 102 309 61 354 199 320 211 57 184 371 133 88 138 317 124 27 65 259 280 151 256 140 305 344 262 31 202 332 179 362 248 181 383 200 359 197 163 148 237 307 316 105 337 387 80 12 278 370 59 331 244 188 306 221 22 68 106 191 37 260 82 7 149 203 351 187 235 257 386 210 253 241 234 146 29 194 374 230 150 28 11 132 377 42 251 128 311 217 300 119 218 115 111 85 208 357 290 342 182 304 3 175 279 298 4 236 310 321 122 380 168 178 176 303 368 250 269 356 120 358 48 36 108 247 20 96 41 87 143 261 365 73 130 263 299 23 5 72 293 192 255 360 112 173 47 34 147 329 226 186 6 209 195 49 76 325 8 145 107 207 364 60 246 103 369 270 376 341 39 349 45 63 32 159 288 185 215 196 271 346 223 50 254 16 64 101 131 190 153 372 314 323 154 109 366 343 334 274 51 292 183 156 348 338 249 170 139 33 54 336 169 91 77 142 267 62 25 83 180 9 222 276 93 301 162 233 385 14 136 172 318 352 219 56 90 382 71 283 21 242 84 353 58 110 266 123 70 297 152 44 287 308 224 126 92 204 78 273 315 227 201 164 268 312 296 295 198 324 2 330 167 214 10 18 361 252 294 319 328 118 264 113 79 189 35 282 114 38 98 127 13 55 74 46 24 52 > 30 1 -0.38 12 -0.15 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 0.44 18 0.44 19 0.5 2 -0.19 20 -0.14 21 0.19 22 -0.15 23 0.19 24 -0.15 25 0.19 3 -0.19 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.19 41 0.37 44 0.37 45 0.15 46 0.15 5 -0.73 6 -0.73 7 0.14 8 -0.14 > 7 > 6 1 1 acceptor 1 5 donor 1 6 donor 4 7 9 10 11 hydrophobe 6 20 21 22 23 24 25 rings 6 8 12 13 14 15 16 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03859CD900000001 > 61.1347 > 30.486 > 10 15 14261348068231838922 10319926 262 16128390271745462369 10622 236 17824811249199176954 11211813 128 18341327813716299282 11809386 21 18115581527075231768 11991303 11 17825381874191195205 12107183 9 18201168659170095441 12422481 6 17561368357066205263 12592606 108 18410292541268426103 12596602 18 17132112434020497762 12633257 1 16487243396720292108 12760667 363 18408041805852217209 13533116 47 18271241737155212400 13540713 4 18266998644928692896 1361 87 17677063420164065259 13673619 4 18343582928453420352 13911852 28 18411134749330736637 13914758 101 18343863334616017005 14123256 34 18408045108534361818 14216079 64 18411978061927681543 14251751 18 18272647914233246896 14251764 30 18335142015903586323 14347332 77 18336263445002791844 14528608 73 12468629551989023693 14565420 104 17343487097973453640 14931854 50 17386005031803201946 14950920 106 16845281765676228416 15183329 4 18334297565573383458 15188451 53 17561359604318552725 15519825 34 15553864703041078719 15685185 35 8502360157612191583 1813 80 18340775935197115253 20028762 73 18273213106075798870 20691028 202 9079115574473004590 20715895 44 9079111168527232982 21365058 113 17240767341419261949 21585483 132 17387960977591486362 21682296 61 18408323315716180391 22061861 79 17676203597834127295 229767 44 17703784851196312087 23522609 53 18124067652028943912 23569943 247 18410855426323279995 2748736 6 8934993759684506622 3004659 81 17822004320245469900 3014063 24 18272082820758881231 312425 54 17632856446988796474 34797466 226 16081375214623713653 351380 3 18410292527354609670 439807 62 18186802452487652422 445580 204 11602816887430012758 46194498 28 17095240354521763748 465052 167 18340210781581858660 5104073 3 17416974009628797379 513202 73 18408606933734132285 54039377 194 18410016503636091894 559249 180 18344145891576222733 56633871 153 18272930552961667271 6431902 208 18335137557980844530 6712543 237 15913329091544934271 7808743 9 9223219754990558708 7970288 3 18410289237494602750 > 486.55 20.46 3.25 1.43 1.34 2.85 -0.12 -19.76 -0.75 -0.45 0.46 0.56 -0.43 -0.83 > 1011.675 > 282.1 > 2 5 10 $$$$