69441531 -OEChem-04252402593D 50 54 0 1 0 0 0 0 0999 V2000 -5.2857 0.3538 2.7371 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2539 -0.3519 2.4189 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9057 1.5101 1.5182 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3884 0.3760 -0.2444 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6339 2.3503 -1.2047 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 2.6721 -1.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 -1.4187 -1.6168 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7681 0.8228 -0.2759 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0114 1.8261 0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1821 1.1236 2.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6876 -0.3770 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3823 0.1819 2.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4171 -0.6966 0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7963 -1.2092 -1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2508 -1.8262 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3329 1.1366 -0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6203 -2.3340 -1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3478 -2.6421 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0404 0.6245 -0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 1.4545 -1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 -0.6469 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5849 -0.2869 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2889 0.9762 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5640 -1.0995 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5768 3.0539 -1.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9556 -0.7487 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7775 -0.5108 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0812 -0.9916 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3134 0.2343 1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5171 -1.6857 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6174 -1.8709 -1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9730 1.3358 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2051 2.5638 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9284 2.3917 0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2725 0.5620 2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3226 1.8640 2.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3066 0.7730 2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3687 -0.4385 3.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 -0.2964 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2345 -0.9825 -2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8333 -2.0742 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6947 -2.9676 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9938 -3.5150 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -1.3195 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0956 1.6063 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 -2.0855 0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 4.0358 -2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7734 -0.8369 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5289 -2.0695 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9080 -2.4056 -2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 39 1 0 0 0 0 5 16 2 0 0 0 0 5 25 1 0 0 0 0 6 20 1 0 0 0 0 6 25 2 0 0 0 0 7 26 1 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 2 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 69441531 > 0.8 > 1 77 61 23 84 50 35 63 39 65 70 10 72 73 80 30 58 44 64 81 71 33 69 68 59 83 74 7 62 60 55 78 85 31 47 17 13 66 11 46 38 45 25 41 40 57 75 34 43 49 12 22 16 18 37 21 51 26 76 24 54 42 19 82 9 27 56 48 15 79 67 36 29 20 32 53 2 6 4 3 8 5 14 52 28 > 39 1 -0.34 11 -0.14 12 0.14 13 -0.14 14 -0.15 15 -0.15 16 0.41 17 -0.15 18 -0.15 2 -0.34 20 0.31 21 -0.15 23 -0.15 24 -0.15 25 0.47 26 0.31 27 -0.14 28 -0.15 29 1.16 3 -0.34 30 -0.15 31 0.16 39 0.4 4 -0.87 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 6 -0.62 7 -0.62 8 0.51 > 4.8 > 9 1 4 donor 1 7 acceptor 3 4 5 16 cation 3 5 6 25 cation 6 11 13 14 15 17 18 rings 6 19 20 21 22 23 24 rings 6 5 6 16 19 20 25 rings 6 7 26 27 28 30 31 rings 6 8 9 10 11 12 13 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 042397FB00000001 > 95.9908 > 45.873 > 10 15 15123505938717861514 10319926 262 16845304808059772020 10928967 22 17967246494997488706 117089 54 17533208666643311794 11796584 16 15430304871650707073 11991303 11 17025988520468433677 12128747 34 17346602941446805002 12166972 35 18341332287996035897 12236239 1 18272936068142487879 12403259 118 15626221320806888624 12422481 6 18272376325711998532 12596602 18 17632293484182212882 12760667 363 18113618962848255678 13533116 47 18059573624563840522 13583140 156 16271918277467006893 1361 87 17168154441852143858 13673619 4 18340208497555977926 13782708 43 18340199701073026710 13862211 1 18260261958158102679 13914758 101 18409445878644437161 14211702 104 18266740371196282911 14739800 52 17272852266790205281 14950920 106 17489581260279640328 15513586 35 13827560043211351155 17349148 13 18340494468878222213 1813 80 18260550034737073836 18222031 100 18259983799054283156 19377110 9 16271916151500315846 21682296 61 18333450932792275295 23522609 53 18123503585689721300 23559900 14 15647330909658690021 23569943 247 18264767666678609347 27425 322 8430317943683001337 2748736 6 10663813066572822902 3004659 81 17022896848779624742 312425 54 18060702788150151002 3383291 50 17894906365062923595 3459 39 12175609660553421502 34797466 226 15357986706104429958 3504750 166 17917425411329804807 3633792 109 18130777925081005719 3663271 9 17632574976523317986 394071 54 18189897689922300016 5104073 3 17418373588730100322 513202 73 18261675857101961143 5265222 85 14634879668926298243 543368 44 8790884069388134199 77296 10 17274833419318334075 7918774 8 17967541168170984858 86090 222 18409453553445891010 9555976 147 16917078750074042315 9980921 177 16628863693864972947 > 596.22 17.95 2.66 2.12 0.04 0.63 -1.16 -13.45 -4.76 -2.15 1.41 0.72 0.6 0 > 1338.012 > 314.5 > 2 5 10 $$$$