68551583 -OEChem-03282420203D 68 71 0 0 0 0 0 0 0999 V2000 6.2937 -0.1219 1.6293 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2885 1.7427 -1.9061 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0892 -0.1306 -1.2189 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4936 0.9700 -0.3825 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 -1.0302 -0.1915 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7886 3.0560 -0.7230 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 -0.8599 -0.2254 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2881 -2.9054 0.4165 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 2.9475 2.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5229 -0.2909 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9284 0.4803 -2.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8403 -0.6503 -1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5151 -0.9539 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4539 -1.1724 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8664 1.4944 -1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8171 0.1693 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1192 -0.5920 -2.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 -1.8011 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5339 -1.3715 2.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1093 -3.1142 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0869 -1.6369 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1483 3.3860 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1637 -3.6187 0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0796 1.2673 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5301 -0.1369 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 2.5822 0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6169 -1.1420 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7376 2.0342 -0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3674 3.8695 -1.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8893 -0.4346 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0628 -2.4449 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 2.5998 1.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 2.2896 3.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3354 -1.7376 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4221 -2.7428 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4906 -0.3351 -2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3013 0.9681 -2.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6573 1.7938 -2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3127 2.3918 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4080 1.3266 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7173 0.4126 -2.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7798 -0.8444 -3.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2849 -1.2990 -2.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1322 -2.2801 2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9614 -0.5887 2.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5291 -1.5714 2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9837 -3.7265 0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9186 4.4599 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8638 3.2499 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2464 1.2164 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8641 1.8410 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0448 1.5056 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 2.8174 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3197 -4.6417 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0165 0.0930 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2871 3.7711 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8702 3.5479 -2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6242 4.9144 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6144 0.3374 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3984 -3.2491 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 3.1366 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3479 1.5248 1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6739 2.8980 2.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9416 2.6033 3.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 2.5683 4.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 1.1967 3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3941 -1.9689 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7714 -3.7548 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 28 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 40 1 0 0 0 0 5 18 2 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 21 1 0 0 0 0 7 27 1 0 0 0 0 7 55 1 0 0 0 0 8 21 2 0 0 0 0 8 23 1 0 0 0 0 9 26 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 23 2 0 0 0 0 20 47 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 30 2 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 31 2 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 34 1 0 0 0 0 30 59 1 0 0 0 0 31 35 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 35 2 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 M END > 68551583 > 1.4 > 1 4 10 91 103 50 109 57 101 47 123 108 60 51 55 53 93 107 54 52 34 117 79 81 112 98 11 129 106 76 116 104 89 42 5 84 77 27 105 124 33 114 68 128 102 78 31 63 118 13 7 111 74 120 29 122 62 97 94 37 21 100 88 16 38 56 82 86 95 87 75 49 40 39 66 46 67 6 28 59 36 17 12 99 119 58 44 23 113 35 15 30 130 90 20 24 85 70 71 26 73 61 25 110 115 126 72 3 64 8 19 41 32 14 18 69 65 22 43 83 92 125 127 45 2 9 80 48 96 121 > 43 1 -0.57 10 -0.24 11 0.26 12 -0.33 13 -0.18 14 -0.05 15 0.3 16 0.71 17 0.18 18 0.36 19 0.18 2 -0.57 20 -0.15 21 0.72 22 0.3 23 0.16 24 0.2 25 -0.14 26 0.27 27 0.1 28 0.57 29 0.3 3 0.05 30 -0.15 31 -0.15 32 0.27 33 0.27 34 -0.15 35 -0.15 4 -0.73 40 0.37 47 0.15 5 -0.62 54 0.15 55 0.4 59 0.15 6 -0.66 60 0.15 67 0.15 68 0.15 7 -0.6 8 -0.62 9 -0.81 > 9.6 > 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 1 5 acceptor 1 7 donor 1 9 cation 4 5 7 8 21 cation 5 3 10 12 13 14 rings 6 25 27 30 31 34 35 rings 6 3 4 10 11 15 16 rings 6 5 8 18 20 21 23 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 72 > 0416039F00000001 > 91.7164 > 60.998 > 10032420 55 18334846226006463913 10290309 65 18269557135719490527 10670039 82 18337121081194375894 10673678 19 17326608104086265853 11421498 54 18186795872751080675 12422481 6 17096361740217641390 12788726 201 18411145752920865562 13402501 40 18272366520359748849 13560911 43 18188208805116495201 13726171 33 18338801108902248393 14340393 91 17914361008315383518 14394314 77 18334304175855106357 14932702 115 18199457766925693241 15274700 256 18413101781156572712 15968369 153 17632291349821058032 16067689 68 17461688781304083666 161222 10 18053696623207818516 161222 619 17343468337165667864 20764821 26 18339345427513872745 21033650 10 18192458323279526758 21049683 271 18263367057301274791 4093350 32 14490732539458074507 469060 322 18262534619118600513 6371009 1 18186802516985801189 6608658 132 18338509850427776855 77296 10 18189327966773272162 > 673.68 14.51 4.55 2.16 6.1 1.86 0.28 -1.49 -2.86 -5.01 0.69 2.04 1.7 -0.13 > 1442.227 > 373.1 > 2 5 10 $$$$