54649327 -OEChem-05102422173D 64 65 0 1 0 0 0 0 0999 V2000 2.3173 -3.7679 3.4675 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5968 -3.6152 -0.7945 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0907 -1.1362 -1.2307 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 2.0911 -0.7159 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0613 3.4066 2.1997 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 -1.5861 -1.1309 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4498 -1.0833 -2.5318 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9976 2.4593 -2.6562 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8209 2.0483 -1.5994 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0280 3.0543 -0.9663 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 0.3948 -0.4481 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.4335 2.2347 0.9180 N 0 0 2 0 0 0 0 0 0 0 0 0 1.4040 1.7812 0.9745 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5631 0.9610 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 2.4830 1.1074 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9384 1.4372 -0.7536 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1726 1.5551 1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6955 0.9194 2.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4372 1.2406 -2.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0714 1.3248 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1137 -2.2012 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4580 2.1491 1.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7405 4.5988 1.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7118 0.4822 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 -2.5266 1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9085 -2.7147 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -3.3657 1.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1389 -3.5539 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0661 0.3334 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9404 -0.6360 -1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5741 -3.8795 1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6491 -0.9336 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5233 -1.9031 -1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8776 -2.0519 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1776 2.5533 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3477 1.5890 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8204 0.1599 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 3.0504 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5162 2.4454 -0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 0.6425 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2234 1.2325 2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0137 0.0650 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5901 1.5025 3.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7165 0.5271 2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6192 1.0247 -2.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2108 0.4734 -2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5487 0.3403 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7049 1.4949 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8451 2.0732 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6966 1.1074 2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0800 2.6383 2.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3692 2.6777 1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 5.3141 2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 5.0465 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 4.4408 1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4870 -2.1233 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5433 -2.4751 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2997 2.3007 -3.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7992 -3.9545 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6844 1.1898 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8841 -0.5446 -1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0362 -4.5346 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7053 -1.0348 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 -2.7654 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 34 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 11 1 0 0 0 0 3 21 1 0 0 0 0 4 9 2 0 0 0 0 4 10 2 0 0 0 0 4 12 1 0 0 0 0 4 24 1 0 0 0 0 5 15 1 0 0 0 0 5 23 1 0 0 0 0 8 19 1 0 0 0 0 8 58 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 31 2 0 0 0 0 28 31 1 0 0 0 0 28 59 1 0 0 0 0 29 32 1 0 0 0 0 29 60 1 0 0 0 0 30 33 2 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 32 34 2 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 M END > 54649327 > 1.2 > 1 345 110 385 221 186 228 304 167 45 306 355 19 361 243 75 382 354 348 279 136 342 313 106 314 252 148 115 283 255 247 333 200 344 251 257 12 352 155 362 194 237 241 59 123 301 171 225 108 82 210 27 91 85 262 259 327 357 94 331 326 293 26 336 174 277 346 150 39 134 140 245 168 319 204 370 151 20 28 232 177 156 383 284 260 296 364 239 137 220 287 179 41 272 133 351 170 50 44 107 62 384 141 249 147 256 63 295 263 152 353 322 101 368 329 233 236 153 60 158 350 387 127 246 180 288 183 386 335 21 271 139 129 61 192 48 208 282 242 269 55 144 54 347 173 56 30 376 214 250 67 16 291 323 268 190 290 81 286 337 238 100 74 37 320 367 375 213 4 162 205 83 42 365 300 230 373 317 374 38 69 157 51 215 198 197 229 128 113 234 79 209 125 318 235 285 184 298 299 276 339 206 381 103 72 310 193 53 145 258 43 280 240 181 338 366 203 40 302 154 138 14 73 281 5 105 332 358 2 130 278 89 321 191 143 52 35 189 372 212 334 377 248 22 308 273 226 227 380 163 66 95 185 223 109 360 182 78 172 80 371 325 68 3 307 294 165 224 261 216 264 70 131 122 65 196 305 266 316 378 142 18 112 135 311 126 178 349 160 57 369 195 312 218 253 46 146 244 77 15 114 328 275 231 341 222 166 289 202 149 32 104 87 207 111 116 267 49 188 6 297 199 217 270 98 340 169 102 8 343 274 58 64 359 379 96 33 176 97 92 330 31 71 254 88 187 121 11 219 25 90 292 84 117 309 132 24 47 124 29 120 201 303 13 17 356 211 76 315 34 324 265 175 99 118 9 161 119 23 363 10 93 7 159 36 86 164 > 40 1 -0.18 10 -0.65 11 -0.85 12 -0.85 14 0.36 15 0.28 16 0.36 17 0.36 19 0.28 2 -0.18 21 -0.01 22 0.36 23 0.28 24 -0.01 25 -0.15 26 -0.15 27 0.18 28 -0.15 29 -0.15 3 1.45 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.18 4 1.45 5 -0.56 56 0.15 57 0.15 58 0.4 59 0.15 6 -0.65 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.65 8 -0.68 9 -0.65 > 12 > 10 1 10 acceptor 1 18 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 6 21 25 26 27 28 31 rings 6 24 29 30 32 33 34 rings > 34 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0341E1EF00000001 > 71.7523 > 50.787 > 10032420 55 18338510945126958941 11007060 377 18188227467798669678 12553582 1 17842554042181561793 13402501 40 18198339765616279063 1361 2 17968668240609791972 13617811 41 18188482580108329797 13726171 33 18060149703842324817 14117953 113 16752960941274600471 14931854 50 18340771528322728087 17138139 8 18342458204929533150 17909252 39 17632312129336767670 19315092 285 18187918422467166223 19319366 153 18337123254352673867 20764821 26 18268413647673241859 20775530 9 18411691072539848055 22393880 68 18337956666886465014 24941158 1 16371004036358952610 3493558 16 16670502547285720588 404807 78 17243020322296751507 437795 70 17839187650867753775 463206 1 18340771451261028297 469060 322 17751667526566872019 474144 1 18262792943863064851 5776283 40 17908429396027795668 6823239 73 17632571630548570002 86090 222 18051404369207584803 > 665.96 11.01 6.06 2.64 8.46 1.38 0.95 1.27 -6.34 -0.17 3.76 -2.87 0.06 -2.83 > 1320.417 > 399 > 2 5 10 $$$$