67916393 -OEChem-04242420053D 58 61 0 0 0 0 0 0 0999 V2000 1.5535 1.2137 0.8686 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2356 0.2334 2.6855 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 -0.9518 0.9704 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 -4.1698 0.8803 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1607 -2.3790 1.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7489 0.6092 -1.7865 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3065 -1.2787 -1.6217 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 -0.7677 -2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9544 -1.4020 -1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 -0.5171 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5575 0.4672 -2.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2327 -1.3249 -2.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5927 1.7817 -1.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 -2.6482 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1066 -0.8172 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0630 -2.9620 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1094 -2.0590 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4815 2.6862 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8813 0.0531 -1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 0.1337 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6197 3.0057 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 3.2032 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7150 0.1897 0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3139 0.1519 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5166 3.8424 1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1372 4.0396 0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7597 0.2640 1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3078 0.1715 1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2754 4.3593 1.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3588 0.2262 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 0.2822 1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4813 -4.2313 2.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1927 -1.4050 1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1734 1.2517 -3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0676 -2.3788 -2.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5439 -0.8436 -3.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6216 1.4352 -2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3162 2.3431 -2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1676 -3.3587 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8937 -0.0822 -0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0351 -1.9368 -1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1319 0.8168 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 0.3349 -2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5931 2.6103 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3434 2.9742 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5474 0.1063 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4028 4.0911 1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1709 4.4433 1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5684 0.3085 2.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 5.0108 2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3882 0.2398 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8956 0.3399 2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4174 -3.9802 2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9889 -3.5542 2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5787 -5.2538 2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9438 -1.8229 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6984 -1.2182 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8241 -0.4846 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 16 1 0 0 0 0 4 32 1 0 0 0 0 5 17 1 0 0 0 0 5 33 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 44 1 0 0 0 0 22 26 2 0 0 0 0 22 45 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 30 1 0 0 0 0 24 46 1 0 0 0 0 25 29 2 0 0 0 0 25 47 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 27 31 1 0 0 0 0 27 49 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > 67916393 > 1.2 > 1 57 39 76 73 50 67 55 66 105 83 68 80 24 34 94 72 104 8 74 84 91 107 106 99 59 93 95 44 87 65 82 43 88 78 70 69 89 86 33 47 54 101 63 58 81 52 11 103 102 85 35 97 12 23 37 40 28 64 56 75 96 26 53 9 17 14 108 100 49 7 62 25 71 61 27 41 60 90 92 98 51 79 19 21 42 48 45 46 2 13 36 30 3 31 38 4 20 16 29 32 18 15 10 5 77 6 22 > 45 1 -0.34 10 -0.15 11 -0.3 12 0.45 13 0.4 14 -0.15 15 -0.15 16 0.08 17 0.08 18 -0.14 19 0.41 2 -0.34 20 -0.14 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 1.16 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 0.28 33 0.28 34 0.15 39 0.15 4 -0.36 40 0.15 41 0.36 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 6 0.05 7 -0.9 8 -0.18 > 9 > 9 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 7 donor 5 6 8 9 10 11 rings 6 18 21 22 25 26 29 rings 6 20 23 24 27 30 31 rings 6 9 10 14 15 16 17 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 040C526900000001 > 92.2568 > 45.768 > 10006869 2 18196369213979299047 107951 10 18270398265707547172 11070050 100 17762081847228496161 11552529 35 18188759665259327998 11578080 2 18055377767563807311 11607047 403 18044103354738854195 12128747 34 18127422159310611374 12156800 1 17391966587763766241 12549972 3 17985005720910188870 12633257 1 18267589185308177995 12788726 201 18118427213058955997 13135754 10 18412834585522372977 13726171 33 18270136702875382768 14347329 18 17988633061737038000 14468879 13 17845927416585127588 14674994 50 13190638164857514345 14705955 166 18342462534108783688 14713325 29 18342178851814320532 14856354 85 18337677541763643950 14932701 244 18190174779853401008 14950920 106 18188758548762620136 15484559 13 14825208159899592352 20600515 1 18190196752694837599 21033648 144 16557320826525586900 21033648 29 17703774921964677940 244849 19 17772772488652628630 35225 105 18187635874122996177 392239 28 18269850735504707657 4058900 60 17765441941388104064 4616759 239 17970328521059551376 469060 322 18334590039597134889 6004065 56 18198344151595962471 7288768 16 18198060270524929685 9981440 41 17916008093248541694 > 635.6 10.54 5.28 2.48 16 1.48 -0.41 1.9 4.12 -9.57 3.22 0.47 -0.61 1.19 > 1387.916 > 349.1 > 2 5 10 $$$$