5321314 -OEChem-03252303123D 80 87 0 1 0 0 0 0 0999 V2000 -1.3457 0.6525 -0.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8203 -3.5231 0.0565 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 -6.0296 -0.2701 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 4.6083 1.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0088 4.4949 0.3116 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6763 2.2929 -3.0169 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2742 1.1621 1.2702 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7224 -0.2570 0.8309 N 0 0 2 0 0 0 0 0 0 0 0 0 -5.3466 1.6272 -0.8914 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 -1.1539 0.1435 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3492 -0.5429 -1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 0.8240 -0.9983 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3713 -2.5354 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0465 -0.2363 0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7689 -2.6729 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6068 -1.4493 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7408 1.7686 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6936 1.3837 -2.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8081 0.9748 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5317 -3.6596 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6154 -0.1782 2.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6346 0.9949 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 -3.9706 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9322 -1.4342 -0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1574 0.9370 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9815 1.4914 -1.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 1.6916 -2.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -4.9318 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6957 -0.2675 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -5.0872 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6436 0.7803 0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2819 2.2283 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9865 1.0994 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4050 1.8403 -1.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9487 2.1001 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 3.3486 0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3883 3.2851 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2885 0.2610 1.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9435 0.8906 1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7317 1.9707 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6215 -3.9858 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9454 5.3303 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2488 0.0601 2.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5762 0.3752 2.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0071 -6.6709 0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1029 0.1124 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1065 -1.2566 0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1979 -0.4882 -1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3823 -1.2148 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 1.7179 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6803 1.7195 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4036 2.8039 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0642 1.5393 -3.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2458 0.6032 2.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9008 -1.1323 2.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5826 0.0405 2.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 -4.1469 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4045 -2.3284 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2344 2.0924 -3.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7209 -0.3131 -0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -6.0771 -0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 2.3562 1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9789 2.0782 -0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2577 0.0035 2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1583 2.6323 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3049 1.0619 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7881 2.5404 -2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 -3.9925 -1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4715 -3.3044 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0134 -4.9822 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2728 5.7906 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7477 6.1231 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9585 -0.3411 3.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3204 0.2180 3.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5019 -5.9804 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 -7.0489 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 -7.5156 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9537 0.5523 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4885 -0.4615 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5665 -0.5682 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 22 1 0 0 0 0 2 20 1 0 0 0 0 2 41 1 0 0 0 0 3 28 1 0 0 0 0 3 45 1 0 0 0 0 4 36 1 0 0 0 0 4 42 1 0 0 0 0 5 37 1 0 0 0 0 5 42 1 0 0 0 0 6 34 2 0 0 0 0 7 39 1 0 0 0 0 7 46 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 27 2 0 0 0 0 18 53 1 0 0 0 0 19 25 1 0 0 0 0 19 32 2 0 0 0 0 20 28 2 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 26 2 0 0 0 0 22 31 1 0 0 0 0 23 30 2 0 0 0 0 23 57 1 0 0 0 0 24 29 2 0 0 0 0 24 58 1 0 0 0 0 25 29 1 0 0 0 0 25 35 2 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 59 1 0 0 0 0 28 30 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 33 2 0 0 0 0 31 38 1 0 0 0 0 32 36 1 0 0 0 0 32 62 1 0 0 0 0 33 39 1 0 0 0 0 35 37 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 38 43 2 0 0 0 0 38 64 1 0 0 0 0 39 44 2 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 41 68 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 42 71 1 0 0 0 0 42 72 1 0 0 0 0 43 44 1 0 0 0 0 43 73 1 0 0 0 0 44 74 1 0 0 0 0 45 75 1 0 0 0 0 45 76 1 0 0 0 0 45 77 1 0 0 0 0 46 78 1 0 0 0 0 46 79 1 0 0 0 0 46 80 1 0 0 0 0 M END > 5321314 > 1 > 1 8 3 4 5 6 7 2 9 > 51 1 -0.36 10 0.51 12 0.42 13 -0.14 14 0.1 18 -0.29 2 -0.36 20 0.08 21 0.37 22 0.05 23 -0.15 24 -0.15 26 0.01 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.03 32 -0.15 33 0.12 34 0.62 35 -0.15 36 0.08 37 0.08 38 -0.15 39 0.08 4 -0.36 40 0.3 41 0.28 42 0.56 43 -0.15 44 -0.15 45 0.28 46 0.28 5 -0.36 53 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.36 73 0.15 74 0.15 8 -0.84 9 -0.48 > 6.4 > 16 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 5 4 5 36 37 42 rings 6 1 12 18 22 26 27 rings 6 13 15 20 23 28 30 rings 6 14 16 19 24 25 29 rings 6 19 25 32 35 36 37 rings 6 31 33 38 39 43 44 rings 6 8 10 13 14 15 16 rings 6 9 22 26 31 33 34 rings > 46 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0051326200000001 > 238.2312 > 81.483 > 10165383 225 18335995211874134468 10653451 467 18260272923219814344 10985338 15 18265349467838727868 11227688 84 17620768184879193670 11377469 6 17341821019348946658 11488393 25 18045784485894430082 12128747 34 18118682111338117973 12422481 6 17822859796000035860 12633046 712 17688037414029923149 12677640 9 17691968588653349132 13782708 43 17751646446308623347 14004853 49 18190195657103318980 14294032 229 18046352109326137764 14415360 78 18270396225841220624 14790565 3 18412265077422714438 15131766 46 18130780205403736793 15200665 1 18122333846808861130 15324884 4 17967814890884726901 15328829 1 17275103886409883689 15444296 8 16689649983853568054 15773879 134 18268723723285803729 15775530 1 17393024158920385220 16112460 7 18341614879500524603 16114785 44 17982168121695475062 17913733 40 18409732888985153497 19304671 126 17247480749202760493 19309040 13 17772755107579987812 19315958 150 18410018707328607817 19319366 153 18201997724895632744 21133410 38 18342736347729664199 21458453 9 18260838132885280923 21772528 278 18200604716609437493 22122407 14 18272091535543774833 23845131 108 18339081604974003018 27425 322 18201725097462069964 3178227 256 18410293567617676618 3882209 13 17326033071856558266 4015057 19 17759508977113051421 437795 51 18408608062988959652 4403749 210 18193277631283220209 4435113 14 17824271397589902743 50150288 127 17417249961220108303 563151 74 18412554206411351233 6695519 79 18410298025213897281 86090 222 18117296786294143114 > 895.61 15.99 7.82 2.09 18.43 10.94 -0.04 -17.28 3.5 -11.87 0.46 4 -1.24 2.97 > 2031.819 > 465.9 > 2 5 10 $$$$