67245698 -OEChem-04242423533D 37 39 0 0 0 0 0 0 0999 V2000 -1.1984 2.3862 -0.5567 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8519 -2.9389 -0.3717 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4611 -0.0179 -0.4698 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3896 -0.2336 0.1404 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2947 0.2993 0.5608 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 2.5530 0.1712 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5724 -1.4270 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4929 -1.5818 1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5150 0.5997 -1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9812 -1.4891 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8715 -0.1065 -1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3353 0.7334 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5864 1.3595 0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 1.1615 1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9331 0.4423 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8985 -0.9464 0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9544 1.1726 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8849 -1.6051 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9410 0.5139 -0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9062 -0.8749 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9179 -2.0325 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5855 -1.8298 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2425 -0.8366 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3144 -2.5664 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1851 0.6388 -2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7079 1.6293 -0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2797 -2.3432 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5438 -1.5861 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5800 0.5095 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8479 -1.0723 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4094 -0.2295 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 0.5859 2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 2.1238 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 -1.5268 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 2.2550 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7360 1.0823 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6741 -1.3880 -1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 18 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 31 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 67245698 > 0.8 > 1 120 552 45 204 672 159 505 166 481 333 414 492 309 317 27 107 524 668 21 470 611 51 73 563 406 515 30 253 371 66 428 32 508 684 182 463 556 641 673 121 691 478 176 99 16 657 81 525 658 15 243 112 24 56 149 103 42 376 116 35 3 82 46 612 58 25 307 101 36 94 74 157 18 446 638 17 336 59 69 261 440 202 43 346 594 528 191 22 315 4 404 427 65 33 374 316 9 626 343 350 276 138 310 153 289 456 183 162 208 639 272 578 207 123 12 547 85 535 534 675 119 29 146 526 649 318 84 637 28 151 265 282 479 110 531 623 506 11 13 522 247 558 131 71 104 635 23 516 197 651 347 572 44 518 239 196 2 10 26 8 663 200 41 248 398 501 304 > 24 1 0.18 10 0.27 11 0.27 12 0.46 13 0.34 14 0.32 15 -0.14 16 -0.15 17 -0.15 18 0.19 19 -0.15 2 -0.19 20 -0.15 3 -0.82 31 0.36 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.9 5 -0.57 6 -0.51 7 0.37 9 0.37 > 4.4 > 7 1 4 cation 1 4 donor 3 3 5 12 cation 3 5 6 13 cation 5 1 5 6 12 13 rings 6 15 16 17 18 19 20 rings 7 3 4 7 8 9 10 11 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0402168200000001 > 42.2434 > 35.748 > 10498660 4 17821723927426269212 11128504 68 15647051581485073463 12166972 35 12613021795873638348 12553582 1 18343011220702628826 12596602 18 15410886396702825370 12633257 1 16702301269252392510 12670546 177 17676206900711587308 12670546 56 16630524063786164521 12760667 363 18202002079839645758 12892183 10 12679170622681588124 13103583 49 17131845295449130251 13402501 40 18409453608647144923 13533116 47 17702659007719460419 13544653 18 18273212010431356753 13583140 156 16556487465019616633 14251757 5 17749676280822996427 14251764 30 18408889559529956555 14252887 29 18342448292150457856 14366163 111 16588019121567548596 14386348 63 18409448115430900411 14617045 38 18411425024342197319 14790565 3 17615685138255541557 14866123 147 17910114608071222425 15188451 53 14476662131833083877 15537594 2 18131633413266766790 17349148 13 16271926069022978749 17492 89 18194966245295088614 1813 80 17846791723030031988 19141452 34 18130223865187887503 193927 3 18202008694373923470 20281475 54 18270964540340293064 20403669 9 18272653411453899398 204376 136 7925912590789476425 20645477 70 18130776893481856052 20871999 31 18187364302882135437 21033650 10 16733547087843833604 21279426 13 18337387116032390181 212916 134 13758080696982762525 21315764 268 10879990242205957571 2215653 11 18411127048812837455 22950370 63 18411142441522185753 23175994 123 18341328981293256521 235170 7 17458337520621974950 23557571 272 17894627063080895884 23559900 14 18335978744574310924 239999 70 18261672662310963464 2838139 119 13479131306939277974 2871803 45 18409729547922025234 3004659 81 18187080620935761002 314173 41 18334292106136732552 314194 84 18273212023342444143 329604 57 18408325463073156430 345986 75 17346318150597184218 34797466 226 17313110773587454959 351380 3 17561082505739463094 4058900 60 17398947181669869685 4259306 186 18342452625687731908 46194498 28 17749955599341015757 465052 167 17846219985546565062 5104073 3 18200307711510656384 573450 72 15267341859962693573 8509985 295 9511469888139239198 88748 71 18196375814769650198 960060 61 18413100680257795300 > 388.24 12.24 2.42 1.14 2.15 0.08 0.02 5.82 -2.46 -0.85 0.01 0.37 -0.05 1.42 > 806.474 > 223 > 2 5 10 $$$$