59374266 -OEChem-05052406263D 56 59 0 0 0 0 0 0 0999 V2000 1.0457 3.9030 0.2145 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0336 0.2989 -1.2893 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7461 -0.6750 0.7763 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6051 2.9526 -0.1998 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6821 1.0564 0.4371 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2867 -2.9219 0.8119 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5496 -1.6188 -0.7083 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7498 0.3242 -0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3049 3.9756 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6371 3.0353 -1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9715 3.0997 -0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1294 3.8102 1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 2.8911 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9571 2.4572 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2520 0.0773 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8867 -1.3267 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6612 -1.6595 0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7858 -2.3557 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4363 -0.9091 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4367 -3.6677 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2111 -1.3814 -0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1866 -3.8957 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1487 -1.4423 -0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5998 -0.6121 1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 -1.6785 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9234 -0.8484 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7628 -0.9924 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9041 -1.7782 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1096 -1.1738 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9402 0.8769 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1365 0.1786 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4249 4.9804 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9752 3.8912 1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8162 2.2345 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7351 3.9973 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2330 4.1506 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0758 2.5877 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3744 4.6082 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 2.8530 1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9481 1.9051 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5053 3.0130 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9324 2.9225 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9750 2.5766 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0617 0.7929 1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7633 -2.1551 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1217 -4.4858 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9356 -1.6634 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3807 -0.1974 2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -4.9009 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 -2.0890 -2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7122 -0.6191 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6448 -2.2721 -1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8753 -2.8335 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0263 -1.7557 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 1.9339 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0646 0.6705 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 15 2 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 44 1 0 0 0 0 6 17 1 0 0 0 0 6 22 2 0 0 0 0 7 21 1 0 0 0 0 7 27 1 0 0 0 0 7 52 1 0 0 0 0 8 27 1 0 0 0 0 8 30 2 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 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 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 20 2 0 0 0 0 18 45 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 31 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 59374266 > 1.2 > 1 82 15 23 102 40 13 91 78 95 45 17 118 38 26 109 112 8 100 116 84 103 57 46 25 96 35 108 60 117 90 22 24 69 92 111 33 2 97 52 11 56 88 77 48 59 67 50 110 86 47 76 104 54 99 55 29 5 83 58 32 44 43 73 61 64 93 65 98 71 21 74 62 16 30 51 114 75 66 18 28 89 70 80 85 49 20 10 79 106 9 42 115 37 68 113 27 87 4 34 14 19 107 63 81 94 101 3 105 41 12 6 7 72 53 36 31 39 > 44 1 -0.56 10 0.27 11 0.27 12 0.28 13 0.28 14 0.3 15 0.54 16 0.09 17 0.39 18 -0.15 19 0.08 2 -0.57 20 -0.15 21 0.1 22 0.16 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.41 28 -0.15 29 -0.15 3 -0.17 30 0.16 31 -0.15 4 -0.81 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.62 7 -0.6 8 -0.62 9 0.27 > 10.2 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 acceptor 1 7 cation 1 7 donor 1 8 acceptor 6 1 4 9 10 12 13 rings 6 19 21 23 24 25 26 rings 6 6 16 17 18 20 22 rings 6 8 27 28 29 30 31 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0389FABA00000001 > 97.3098 > 66.022 > 100830 39 18338516336180982990 10290309 65 17975133145842644645 10454371 7 18339091389442292436 10838868 158 17681564962771015930 10864689 126 17760654668245739380 1100329 8 18410579470795671385 11488393 25 17615986833668860651 12741549 16 17775007925189548803 12788726 201 18262232222981690498 13402501 40 18341891845136400160 14251757 5 18337953393999870971 14415360 78 18120642553534725525 14790565 3 17620480108226954433 15876981 60 18334581256241042286 15968369 153 18059563733634498696 17980427 23 17846234275161351387 18336668 15 18113905944031627757 20101258 96 18263656198356954363 20905425 154 18194125342353761901 21033648 29 17703779345111522290 21236236 1 18339922619573364812 21344244 246 17765699601556525023 23557571 272 18341334396967065270 23559900 14 18267577104108636483 255183 451 18124030402199280151 3380486 145 18267043711618531977 3493558 16 18188220895987354540 3504750 166 18189320283320210754 373842 8 18338516464703467500 392239 28 18340210674614474968 42626532 9 18043818795221848954 4280585 95 18335976540759962657 5283173 99 18410856534318801234 57527452 28 16200137825696418663 6700243 42 17770538422648242854 > 595.45 14.04 5.59 1.08 24.34 4.22 -0.02 -7.76 -0.85 -6.53 0.54 -0.21 0.29 0.87 > 1277.983 > 323.9 > 2 5 10 $$$$