49851278 -OEChem-03282421413D 72 76 0 0 0 0 0 0 0999 V2000 -0.8214 -0.6370 -0.7276 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.2891 -1.5058 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4284 -1.4541 0.7191 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2821 -2.2404 0.9000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7945 2.6290 0.4121 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 2.7043 1.3226 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5305 -0.6732 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0001 -0.1706 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9353 -0.1713 -1.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4005 1.6682 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8222 -0.9975 0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7617 -0.9981 -1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2286 0.8346 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2078 -0.5035 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6757 1.3261 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6165 1.3255 -1.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1313 -1.3750 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 -2.4558 0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 -1.7573 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -3.3672 1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1319 -1.9700 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1559 -3.5801 1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8253 -2.8814 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2247 2.8899 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3163 1.7234 1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0309 3.8833 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0378 1.7131 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8162 1.4599 1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5325 3.6070 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7653 1.4857 -1.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5525 0.2843 -1.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1680 -1.0127 -1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9097 -0.4079 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0902 -0.4092 -2.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1761 2.7356 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6821 -0.7868 2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0537 -2.0683 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8777 -0.7890 -1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9709 -2.0690 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0508 1.0880 1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3228 1.1248 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4555 -1.5659 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0573 0.0663 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5404 1.5801 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5160 1.9282 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4380 1.9274 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7190 1.5793 -2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6014 -2.0888 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 -2.7851 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 -1.0419 -0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 -3.9192 2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6938 -4.2954 1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8782 -3.1015 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 3.0997 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 3.7777 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5126 2.1423 2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8267 0.7565 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 4.5189 -0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2161 4.4438 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8293 0.8238 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1038 1.9333 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 0.8140 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6383 0.9371 0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3185 3.1834 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 4.5530 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6976 1.3274 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0576 2.3779 -2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9408 2.4984 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3438 0.1903 -3.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6284 0.4601 -1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4394 -0.9567 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7461 -1.8313 -1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 21 1 0 0 0 0 2 32 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 3 48 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 49 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 68 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 50 1 0 0 0 0 20 22 2 0 0 0 0 20 51 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 28 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 29 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 30 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 31 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 M END > 49851278 > 1.4 > 5 38 40 93 47 33 41 52 97 54 76 11 1 3 66 102 99 55 60 51 4 57 77 64 103 67 73 83 85 100 92 90 50 75 25 20 71 79 34 43 96 36 94 12 22 101 98 16 32 70 87 88 80 21 2 56 82 58 95 18 37 31 35 62 104 74 26 17 91 44 8 23 49 48 10 69 89 86 68 45 84 63 14 106 46 24 27 72 65 29 13 42 9 28 7 30 61 39 19 59 81 15 6 78 53 105 > 27 1 -0.57 17 0.69 18 0.12 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.27 25 0.27 26 0.27 28 0.27 29 0.27 3 -0.73 32 0.28 4 -0.55 48 0.37 49 0.37 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.9 68 0.36 7 0.3 > 13.4 > 13 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 cation 1 6 cation 1 6 donor 6 18 19 20 21 22 23 rings 6 5 6 25 26 28 29 rings 6 7 8 10 11 13 15 rings 6 7 8 9 11 12 14 rings 6 7 9 10 12 13 16 rings 6 8 9 10 14 15 16 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02F8AB8E00000005 > 77.5939 > 78.56 > 10483366 6 18410582782230982008 10675989 125 18340490066764350808 11186622 123 18342177704931932760 11497681 19 17985548004109124943 12166972 35 17824820045334663098 12769317 202 18334576854379838550 12788726 201 18054514607965101208 13402501 40 18409732902154677780 13617811 41 18040436624830508941 14681490 219 18272936020122965673 14931854 50 18339663174121972652 15001296 14 17774432905702564381 15183329 4 18343303699180265296 15210252 30 18260837033553468828 15274700 21 17971498405336452619 15328829 1 17417271869805581115 15351339 4 18411417289401600888 17093844 170 18341614884544948768 18608769 82 18115880757679164747 19319366 153 18261109652017932118 20642791 35 18343024384935555754 2132832 1 17900256399965761394 22122407 14 18267316326805834673 23559900 14 18339922727021458689 23569914 2 16954178479845021317 24893992 56 18335143132511148627 3298306 158 18338233898408989552 437795 51 18336280014875895723 508706 21 18044942508826527299 513532 50 17274531127093621200 5265222 85 17975138956865785668 5776283 40 18047488982700673444 59755656 215 18336825389928584509 6669772 16 18268707389092562136 > 626.88 14.73 4.62 1.66 11.03 0.97 0.5 1.56 5.81 -6.58 -2.09 -0.52 -0.09 0.03 > 1327.246 > 342.9 > 2 5 10 $$$$