3559491 -OEChem-05221313553D 51 53 0 1 0 0 0 0 0999 V2000 -4.5193 1.9270 -0.3094 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9284 3.0847 -1.1638 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 -0.3489 -0.5066 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4078 -1.0864 0.4297 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 -0.5047 -2.1897 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 -2.2124 -0.1085 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 2.0417 1.3538 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0524 -2.6170 -0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0538 -1.5929 0.1544 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0898 -1.4724 -0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0357 -2.5183 1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 -2.0264 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3224 -1.3000 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2881 -1.9618 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5794 -0.9956 -2.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4688 -3.3122 2.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7894 0.5629 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0576 0.2070 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4187 -0.5761 -0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5052 1.8942 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4322 0.1393 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0288 1.1880 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4813 2.8728 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7395 2.5211 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8326 2.3474 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2247 2.0146 2.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9668 1.7244 1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2129 -3.5872 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1652 -2.8033 -1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9126 -1.4306 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6824 -2.1057 -1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 -3.0002 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0851 -2.0361 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 0.0797 -2.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4831 -1.1505 -2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1165 -1.4993 -3.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2574 -4.3376 1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4527 -2.8646 2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1748 -3.3692 2.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5265 2.1773 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4165 -0.2913 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2289 -0.0672 1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0141 0.9216 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 3.9108 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4962 3.2857 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 2.6185 3.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2149 2.4306 2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3154 0.9827 2.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5117 2.5742 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9192 0.8373 2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 1.5156 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 25 1 0 0 0 0 2 25 2 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 19 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 3559491 > 1.2 > 11 62 554 149 582 117 182 99 484 574 262 266 418 480 216 474 33 3 603 359 124 277 571 80 481 73 353 386 343 300 581 39 558 88 366 563 470 109 566 205 126 365 573 86 422 239 104 261 595 297 485 102 440 452 332 426 64 103 497 193 522 319 108 323 511 526 70 74 57 248 549 41 265 29 249 466 170 310 164 580 487 36 289 44 18 267 131 16 54 125 209 540 292 17 85 83 268 56 127 507 7 600 341 179 67 50 313 31 121 286 390 46 14 22 299 30 419 301 307 184 469 552 369 575 43 308 295 84 225 13 189 49 59 63 77 211 377 92 305 233 572 294 260 258 455 120 280 583 21 116 498 119 532 406 199 472 274 173 542 463 420 134 429 351 105 302 87 172 2 525 97 362 325 244 315 1 577 590 6 58 68 10 605 250 78 430 25 327 53 270 576 594 385 37 330 207 4 456 222 509 283 146 26 548 20 12 24 312 229 48 91 314 437 8 > 32 1 -0.37 10 -0.33 11 -0.33 12 0.28 13 -0.09 14 -0.15 15 0.18 16 0.18 17 0.08 18 0.08 19 0.6 2 -0.38 20 -0.15 21 0.29 22 -0.15 23 -0.15 24 -0.15 25 0.58 26 0.3 27 0.3 3 -0.36 33 0.15 4 -0.36 40 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 0.05 7 -0.66 8 0.26 9 0.28 > 7.8 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 5 6 10 11 13 14 rings 6 17 18 20 22 23 24 rings 6 3 4 9 12 17 18 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 003650430000000B > 74.3072 > 40.639 > 10670039 82 18267038322168188180 11370993 70 18408038498463798096 12633257 1 18186793652569180818 12788726 201 17632588136461706649 13122387 1 18124035633073573776 13583140 156 17754751424743805553 13590594 115 17257657716379634162 13994607 96 18268154342932363863 14251751 93 18265608780235596741 14251764 38 18200881673164378176 14466204 15 18118955902617822626 14787075 74 18336823216997275911 14931854 50 18271801354309113821 15163728 17 17417545626488670279 15420108 30 16903843645173997992 20715895 44 18338228254975255141 21033648 29 17168131309274436295 21475661 188 18263923237552541223 21623110 236 18342743970990347425 22749437 52 18410576201644934104 23227448 37 18410292471936740431 3380486 145 17757851287215231211 392239 28 18262249867403486275 469060 322 17973463270952897905 474 4 18337952281804112907 5081480 168 16839680630100705365 6287921 2 16768465262333792677 7288768 16 18113898298915545843 9981440 41 18339637953431049202 > 535.78 9.45 4.29 1.77 5.97 0.06 0.36 6.06 0.04 0.07 0.96 -1.97 -0.08 -0.57 > 1109.553 > 313 > 2 5 10 $$$$