55311977 -OEChem-04252410313D 52 54 0 0 0 0 0 0 0999 V2000 7.9688 -2.5421 0.9013 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4103 -2.0073 -0.6365 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1851 1.0091 1.6985 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9880 -0.4296 0.0861 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9421 1.8673 -0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4612 -0.4406 0.2866 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0576 1.7771 0.5679 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9303 -0.3483 -0.4413 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1138 0.2769 -0.3695 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9632 -1.6850 -0.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -1.9776 -0.2067 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8819 1.8854 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2381 1.2707 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 1.0840 0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3637 0.4078 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5883 2.4522 1.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3515 -0.0803 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3850 2.0503 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3344 -0.6933 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9103 -0.7850 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6115 -0.6518 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6450 1.4789 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7583 0.1279 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9579 0.5542 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0969 -1.8516 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3442 0.6435 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1067 -0.5148 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4831 -1.7623 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1303 -1.8100 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3479 2.3657 -1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1665 -1.6714 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 2.9540 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 1.4208 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1565 1.1479 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0891 -0.3334 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4591 1.9067 2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8461 2.4994 2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8754 3.4740 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4676 -0.7003 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3126 3.1042 -0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6558 -1.7001 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5348 2.0911 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3884 1.4738 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6386 -2.8374 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0111 -2.7028 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4667 -2.1683 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8134 3.3440 -1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0804 1.6955 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4817 2.4857 -1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0584 -2.3084 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8849 -2.1884 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2300 -1.4248 0.5217 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 14 2 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 5 26 1 0 0 0 0 5 30 1 0 0 0 0 6 27 1 0 0 0 0 6 31 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 20 2 0 0 0 0 10 11 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 28 2 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 55311977 > 1 > 1 67 59 55 73 35 29 82 80 62 39 83 91 60 9 97 32 86 89 88 76 47 15 66 65 75 68 61 7 78 27 30 49 38 95 96 71 20 92 23 12 40 36 84 10 64 19 72 16 50 34 48 14 22 70 94 90 79 104 25 99 87 101 4 26 6 52 102 18 69 57 3 58 93 13 46 98 54 43 41 44 81 74 24 51 37 42 103 17 85 2 53 21 56 100 11 45 28 77 33 8 31 5 63 > 38 1 -0.34 10 -0.42 11 -0.23 12 0.44 13 -0.14 14 0.57 15 0.32 16 0.3 17 -0.15 18 -0.15 19 0.05 2 -0.34 20 0.46 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.96 3 -0.57 30 0.28 31 0.28 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.36 6 -0.36 7 -0.66 8 0.58 9 -0.71 > 10 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 9 11 20 cation 5 8 9 10 11 20 rings 6 13 17 18 21 22 23 rings 6 19 24 25 26 27 28 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 034BFE6900000001 > 99.7777 > 40.602 > 10049733 71 18127413341959556870 100830 39 18408885101676118101 10299344 5 18261111893562624862 10577160 183 17632566133655011599 10580692 12 18408041831479570268 10669705 176 18333728023219228677 10670039 82 18409725154577299901 10674148 151 18040713680375178664 11408170 108 16343154528483543574 11456790 92 17774734138214555099 11719270 70 18060704992159438342 12144600 37 18188496903280981651 12592606 108 18410293614314060682 12758862 56 18411975875994855330 13885169 127 18407759231511714845 14117953 113 18130791127752685318 14202775 3 18335145340947784771 14216079 64 18413392021502612270 14251764 18 18340770428721357445 1454969 45 11386364859195293385 14856354 85 15864074295531806659 14933364 13 18335421305058603757 15183329 4 17917439752009120025 15230672 131 18409162208048589947 15840311 113 17895478136467558180 1754911 235 7997970171973982314 19301679 30 17917157075090309038 19611394 137 17824838960902599115 19841028 212 18335699396308428634 20105231 36 16370446670115827723 21315763 28 18408324410611055213 21365058 27 15357698578476618313 21792934 111 17917703596677999720 21792961 116 18343582928912070369 23559900 14 18129373972347903528 23569917 315 18189622803832077763 28498 318 18410855452055192132 3004659 81 18334011701582538752 4073 2 17896042216181838434 4098825 35 18259701190243239956 439807 62 18410857677101406952 45377200 153 16806177682427824179 5028188 123 15213308555338144867 59682541 35 8790878584129153092 6201320 215 16127543557887614537 > 575.04 31.33 2.63 0.96 2.4 0.04 0.25 -12.1 -1.69 1.37 0.06 0.25 0.49 1.02 > 1222.139 > 324.2 > 2 5 10 $$$$