21903710 -OEChem-04242419053D 56 55 0 0 0 0 0 0 0999 V2000 -0.9119 0.3408 -1.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 0.6677 -1.3962 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0443 2.5676 -0.7213 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6334 -1.5697 -1.9608 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5454 0.8476 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4077 -0.3547 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8736 -0.4399 1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8684 0.6892 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1023 -1.7641 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 0.7506 1.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0468 1.2161 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6377 -0.2186 -1.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2373 2.0078 1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0768 0.7002 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2432 -1.7852 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8987 -0.1273 -0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4068 -2.9195 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5904 -2.1043 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4271 -0.5672 2.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0589 1.0570 1.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5617 1.4842 -0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 -0.4784 -1.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7914 -0.2731 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2257 -0.5803 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8062 0.4985 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9202 1.6887 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6654 -1.6929 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0961 1.5565 2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3079 0.4338 -1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5548 2.1199 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0299 -0.9191 -2.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7851 0.7802 -2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 2.9630 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7047 1.8338 2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1612 2.1179 1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4870 0.2041 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5401 1.6968 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4379 0.2366 -0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2585 -2.5034 -0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0644 -2.1073 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2834 -1.9311 0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1497 -0.6145 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5830 -0.6010 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1386 0.9288 -0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5080 -3.8560 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 -2.7158 1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8298 -3.0706 2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1573 -1.9044 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7084 -3.1784 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0413 -1.6323 -0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4302 -1.0048 2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2026 -1.3026 2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 -0.3492 3.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4096 1.5183 2.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6992 0.1814 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2521 1.8094 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 27 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 28 1 0 0 0 0 11 21 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 22 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 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 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 M END > 21903710 > 1 > 1 36 299 222 281 380 172 270 460 302 18 423 77 339 44 316 144 190 436 161 458 438 22 432 410 201 50 368 448 49 72 383 338 349 14 324 208 393 455 289 218 320 444 385 272 244 312 365 141 280 261 287 3 168 35 241 269 301 274 420 94 42 39 225 395 167 464 223 468 309 16 414 83 115 5 257 33 119 475 403 327 197 440 356 406 398 65 288 60 76 193 354 37 335 90 284 143 40 24 443 273 242 325 258 108 374 346 158 461 279 390 104 391 92 297 367 207 88 187 155 400 419 26 402 433 196 296 291 451 470 4 355 48 399 234 300 116 351 221 472 415 219 21 255 170 336 32 159 199 146 224 359 188 466 148 341 154 262 369 246 329 134 138 435 268 79 285 462 313 113 132 431 81 459 51 463 175 181 205 250 424 97 25 75 418 263 151 17 58 126 282 429 442 212 352 186 73 84 360 381 278 152 69 237 345 211 392 473 121 20 85 452 247 326 357 124 378 99 298 23 110 245 204 266 332 305 256 157 114 206 34 366 413 140 185 47 243 306 321 66 203 80 401 340 304 31 129 363 277 421 180 213 375 142 53 271 267 434 344 214 331 74 303 176 52 59 396 184 137 260 165 251 103 56 10 174 54 315 43 101 290 98 445 215 447 171 430 265 408 427 248 343 67 191 411 358 106 441 202 62 216 364 78 160 235 379 220 372 70 149 136 102 311 322 422 105 209 373 275 477 227 437 249 182 387 198 2 469 361 118 107 404 82 112 183 362 384 45 293 328 337 232 95 135 333 386 412 169 292 467 178 376 240 476 449 19 150 130 145 389 229 28 38 71 456 474 109 259 192 310 454 465 46 439 253 179 231 342 314 156 117 57 128 63 87 11 348 127 100 317 286 27 195 295 409 68 29 425 394 264 139 96 417 233 318 30 238 64 162 210 276 353 239 153 91 200 252 230 8 294 334 371 308 307 86 147 122 377 405 164 347 194 6 226 41 319 166 446 131 283 236 13 453 7 254 177 125 323 407 111 428 61 330 89 217 189 15 370 123 471 163 450 457 350 9 55 93 12 426 382 388 228 397 133 120 173 416 > 8 1 -0.15 11 0.06 12 0.06 2 -0.15 21 0.66 22 0.66 3 -0.57 4 -0.57 > 11 > 8 1 3 acceptor 1 4 acceptor 3 10 19 20 hydrophobe 3 5 13 14 hydrophobe 3 6 15 16 hydrophobe 3 9 17 18 hydrophobe 4 5 7 9 11 hydrophobe 4 6 8 10 12 hydrophobe > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 014E395E00000001 > 69.3346 > 43.493 > 10366900 7 18059300855021576525 10447042 23 15140675891434064364 11045977 3 18202287982769188277 11370993 144 18059303041133452318 11552529 35 18271247217670638351 12410352 35 17240482511334172019 12422481 6 16880482455074324381 12553582 1 16443068292027961818 12596602 18 18334288816634999816 12633257 1 18335699425222783960 12670545 47 18131081415242404229 13083527 12 17982728877289399423 13533116 47 18199753536012272983 13583140 156 17897979448681107324 13994607 96 13829855755393026535 14081887 123 18410012122041046571 14178342 30 18268731462468132735 14341114 328 18186521033868074304 14508693 111 17680992104043914026 14848160 33 14634868635081351104 15295992 7 17703785895347643646 15537594 2 17095253500878579290 20442098 301 17676207931556329686 20511986 3 17095516331349640573 20554085 129 18118953695358501813 21033648 29 17704068503847437658 212916 134 18265903449990287257 21315764 371 18040990791221914248 21503847 285 16630527289596805692 21864079 5 16773793671628045840 22122407 14 15841286852342033003 23366157 5 17389678693536224677 23557571 272 18341344361164896579 23559900 14 18268164079549475135 2637199 183 12751248033487454030 339767 52 17821727281822432459 3459 110 17489019495563535270 38570 142 15122393319519922192 469060 322 16986285430529962983 474 4 15913326875325698708 49207404 50 17988924478866316956 5081480 168 15194194632775323644 602551 16 18334017211471996810 7064713 232 18260828142538181651 85463 6 17240471520570896740 > 429.27 11.14 2.43 2.24 1.72 0.77 -0.37 0.04 -4.51 -2.82 -0.44 2.31 -0.04 1.1 > 823.679 > 264.5 > 2 5 10 $$$$