53347981 -OEChem-03282417163D 63 67 0 0 0 0 0 0 0999 V2000 3.0095 0.5598 1.3818 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3423 -2.1101 -0.4506 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8620 0.9048 2.5176 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8254 0.7699 1.1268 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5156 -1.3036 -0.5103 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5836 1.6685 0.0798 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 0.1132 -1.5851 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 0.2935 -0.5866 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3809 -0.0497 -2.8075 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6927 0.0264 -2.6196 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0669 -2.5043 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8055 -3.7079 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5051 -2.7348 1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9039 2.7179 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3325 -5.0020 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 -4.0296 2.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7741 -5.2278 1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0495 3.9576 0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3211 3.2428 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7421 4.6931 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2094 4.2660 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4878 -0.2571 -0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6565 0.6705 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1315 -1.2039 -0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 0.0956 -1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8695 0.2316 -1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1676 0.3670 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2841 0.5760 0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3132 0.2880 -1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5546 0.7000 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6759 0.6229 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5885 0.4173 -0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3024 0.9485 2.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1546 -2.3881 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2886 -3.5476 -1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 -3.8525 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 -2.7838 1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7776 -1.9006 2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7645 2.3307 2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4279 -4.9635 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0710 -5.8502 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5636 -4.1971 3.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1122 -3.9346 2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2249 -6.1262 1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 -5.4098 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0043 3.7314 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0656 4.5900 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 3.7523 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0477 2.4571 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6289 5.7778 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3032 4.4002 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4988 3.8165 -1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8738 5.1187 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 -0.7045 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 0.3309 -1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0206 1.6974 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 0.9456 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 0.2544 -2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4246 0.6425 1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2366 0.1255 -2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4744 0.3570 -1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6400 1.9186 2.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7040 0.1574 3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 24 2 0 0 0 0 3 30 1 0 0 0 0 3 33 1 0 0 0 0 4 31 1 0 0 0 0 4 33 1 0 0 0 0 5 11 1 0 0 0 0 5 22 1 0 0 0 0 5 24 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 6 56 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 26 2 0 0 0 0 9 10 2 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 19 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 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 24 25 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 29 32 2 0 0 0 0 29 60 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 53347981 > 1.4 > 1 104 103 72 92 35 46 42 88 38 66 62 17 68 30 91 107 5 98 37 80 54 99 93 109 45 20 51 111 90 44 97 67 58 52 101 22 19 69 87 81 28 50 34 105 53 55 36 10 75 100 23 78 59 7 4 60 8 63 79 41 94 6 65 56 14 26 64 13 83 32 24 89 31 39 40 108 57 15 86 77 106 9 11 2 74 61 96 73 12 47 3 43 16 29 48 82 33 49 102 70 95 71 25 110 76 85 21 27 18 84 > 28 1 -0.57 10 -0.23 11 0.3 14 0.3 2 -0.57 22 0.36 23 0.57 24 0.57 25 0.32 26 0.46 27 0.05 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.08 32 -0.15 33 0.56 4 -0.36 5 -0.66 56 0.37 59 0.15 6 -0.73 60 0.15 61 0.15 7 0.58 8 -0.71 9 -0.42 > 11.8 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 3 8 10 26 cation 5 14 18 19 20 21 rings 5 3 4 30 31 33 rings 5 7 8 9 10 26 rings 6 11 12 13 15 16 17 rings 6 27 28 29 30 31 32 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 032E068D00000001 > 64.5537 > 55.979 > 11505856 67 17254002360229783380 1200032 147 17988650730773272132 12342043 65 17606119476881684055 13533116 47 18263650576097109275 13540713 4 17606100815253480205 13782708 43 17969504797777093039 13955234 65 18336261254638230878 14251764 75 18269836574527975880 14347424 109 18266179436024679977 14400156 147 16302591199166765234 14565420 104 18410574024222894936 14849402 71 18340769252538744942 15131766 46 18271228526400715269 15324884 4 17387674038408286750 15685185 35 17982734365984459888 16096371 109 18334848437872812680 16989713 51 8499890693953038784 19319366 153 18343578573129650668 1979834 28 17967818266507806932 20505436 4 18060137690923689158 21136928 129 18048889786606400160 21772528 278 18266739271894710596 21796203 349 18193547866716132362 21927370 108 17908136582838817410 22033318 11 17628936529622743059 23559900 14 17024308513966683855 23845131 108 18262794202673539466 244849 19 17677876955921272775 3178227 256 18335413553201518122 38570 142 18060145387663754484 394071 54 18409167731429124333 4058900 60 18340205318757965432 5109719 28 18408880733783217084 563151 74 18410582816084311921 57634706 229 18050007989746562684 58260988 587 18409735066907625514 5911458 16 17775293797896680809 5912855 24 18271794779157724223 6698420 124 18197214961754791768 6703917 75 17977107078705407532 86090 222 17386582245190260187 9962374 69 18339630136670139983 > 625.76 19.33 6.58 2.18 32.47 4.47 0.05 -18.72 8.58 -21.14 2.29 3.23 0.3 -1.17 > 1340.465 > 344.4 > 2 5 10 $$$$