60193679 -OEChem-05092402173D 74 79 0 1 0 0 0 0 0999 V2000 -8.0490 1.8085 -1.2106 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3171 1.1549 1.7142 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2091 -0.9724 -0.1817 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4233 2.0362 -1.7332 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6644 -5.5241 -0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7047 0.7065 0.1074 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3331 -2.7489 0.2861 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4759 1.7059 -0.5249 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5784 1.3775 0.4941 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2832 0.6552 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 1.1599 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 -0.8405 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 1.4115 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4345 0.9814 -1.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 -0.7573 0.2635 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5511 -1.4207 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 1.3615 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6285 2.0511 -1.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 -1.8876 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 3.0776 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5235 1.5720 0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 -3.0637 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9203 3.5907 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4430 4.0072 1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9333 -1.2817 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3728 4.8666 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9957 -1.9692 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3091 -3.6903 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 -4.2973 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8851 1.7303 -0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6657 -3.1948 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9921 -4.3420 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9819 1.3045 0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9168 -6.6639 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8420 1.5975 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5027 0.9404 1.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2230 1.5262 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8836 0.8694 2.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7439 1.1621 1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1177 0.7733 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 2.2452 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 2.4685 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1902 1.0266 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0586 0.0862 -2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0736 1.3277 -2.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2032 -0.9329 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 2.0662 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1034 0.3642 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 2.1822 -2.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 3.0205 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 3.4345 0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7475 3.0056 -1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1806 3.7679 -1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1212 4.5063 2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4283 3.5565 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8429 -0.8218 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8931 -2.3647 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6086 5.6515 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3175 5.3017 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 -1.0943 -1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -4.3297 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1342 -3.1711 1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -4.2915 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 -5.1601 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7241 -3.2406 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8693 -1.3006 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0416 1.1452 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6063 -7.5145 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5385 -6.5453 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1225 -6.9103 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5241 1.8855 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8437 0.7096 2.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2893 0.5861 3.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8190 1.1069 1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 21 2 0 0 0 0 3 25 1 0 0 0 0 3 66 1 0 0 0 0 4 30 2 0 0 0 0 5 32 1 0 0 0 0 5 34 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 7 28 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 30 1 0 0 0 0 9 30 1 0 0 0 0 9 33 1 0 0 0 0 9 67 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 15 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 51 1 0 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 31 2 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 32 2 0 0 0 0 29 64 1 0 0 0 0 31 32 1 0 0 0 0 31 65 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 37 1 0 0 0 0 35 71 1 0 0 0 0 36 38 2 0 0 0 0 36 72 1 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 38 73 1 0 0 0 0 39 74 1 0 0 0 0 M END > 60193679 > 1 > 2 46 35 31 18 68 62 22 82 45 70 15 44 47 76 48 1 69 52 59 23 58 64 91 24 71 50 55 89 17 66 8 42 7 19 60 12 75 10 87 11 74 30 84 51 36 6 56 80 16 49 67 34 53 86 26 72 79 77 90 37 28 21 85 61 65 63 41 78 14 9 13 57 81 33 25 54 38 27 73 20 88 29 40 43 83 32 4 5 39 3 > 42 1 -0.19 10 0.18 11 0.3 12 -0.18 15 0.48 16 -0.33 17 0.3 18 0.3 2 -0.57 20 0.05 21 0.58 22 -0.15 25 0.28 27 -0.15 28 0.26 29 -0.15 3 -0.68 30 0.69 31 -0.15 32 0.08 33 0.12 34 0.28 35 -0.15 36 -0.15 37 0.19 38 -0.15 39 -0.15 4 -0.57 5 -0.36 6 -0.66 60 0.15 64 0.15 65 0.15 66 0.4 67 0.37 7 0.05 71 0.15 72 0.15 73 0.15 74 0.15 8 -0.66 9 -0.55 > 9.4 > 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 9 donor 4 20 23 24 26 rings 5 7 12 16 19 22 rings 6 19 22 27 29 31 32 rings 6 33 35 36 37 38 39 rings 6 6 10 11 12 15 16 rings 6 8 10 13 14 17 18 rings > 39 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03967B8F00000002 > 117.4879 > 66.149 > 10050765 1 18267304417082723996 10165383 225 18334866039419354140 1100329 8 18412543198441254650 11136131 41 18260542338367052731 11227688 84 17402883424026482391 11578080 2 18269561705469416520 11719270 70 18335986376846889749 12422481 6 18041284347873134033 12788726 201 17399247837790448876 13140716 1 18337940278129974404 13692114 37 18342452655705705958 13726171 33 18052252092926555168 14004853 49 18044674210951847188 14294032 229 18119255214404075660 14347332 77 8718286627424847168 14415361 192 9460628719479208167 14790565 3 18411982459757687335 14910700 183 18335983082143049139 15324884 4 17461136804454318884 15400415 2 18410856556036620361 15419008 42 17606669233549770621 15927050 60 18341051938021123582 16096371 109 18409730621273511721 16112460 7 18341610468695822709 19309040 13 17987517186125947268 19319366 153 18343295942896122589 1979834 28 18260559891956043117 20028762 73 18127968603557391063 20642791 13 18123467452013191910 21133410 38 18343866615876689903 21458453 9 18042423442077740017 22311459 1 18340207389354409422 23572383 38 17896332320644301067 23845131 108 18339356473895133049 3178227 256 18337673014967886008 4340502 62 18342457027950517597 4403749 210 18264488571862138937 6523845 18 18335430032331715468 653340 110 18122904502159802066 > 751.93 16.53 7.53 1.42 24.41 11.72 0.08 -21.09 5.13 -4.58 0.49 1.1 -0.99 0.46 > 1637.492 > 413 > 2 5 10 $$$$