4594 -OEChem-09272320593D 43 45 0 1 0 0 0 0 0999 V2000 0.2799 0.7535 -0.8523 S 0 0 1 0 0 0 0 0 0 0 0 0 5.6802 -1.1956 -0.9111 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4072 2.2559 -0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1752 -0.0818 0.1901 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5022 1.0085 -0.7856 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7125 -0.8269 0.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0758 1.3692 1.0722 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1692 -0.0049 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6466 0.2489 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 -0.6385 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 0.2739 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6042 0.3371 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -0.3553 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0850 -0.8048 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 0.7890 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 -1.8598 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9691 0.6219 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4043 1.6113 1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9650 -1.7284 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8306 -0.3083 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3395 -1.4631 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7599 1.1362 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2567 -2.2506 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6184 1.1125 -0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 -1.0730 0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7767 0.4398 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5082 1.8901 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 -1.6254 -1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6371 -2.3342 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6348 -2.6025 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2846 1.5336 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7213 2.5182 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5932 -2.6284 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0290 -2.1717 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9177 2.1983 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3008 0.5521 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1989 0.9483 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8888 -2.8477 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 -2.8993 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8790 -1.8507 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2495 2.0066 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7108 1.1318 -0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3713 1.1144 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 23 1 0 0 0 0 4 20 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 27 1 0 0 0 0 6 11 2 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 20 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 4594 > 0.8 > 3 28 53 4 60 13 16 42 49 58 9 61 47 19 27 12 50 29 5 45 15 30 18 55 52 1 40 2 38 35 21 57 33 6 39 26 34 32 46 10 48 20 36 25 11 59 17 43 14 22 44 8 41 37 23 7 56 51 54 31 24 > 29 1 0.3 10 -0.14 11 0.2 12 -0.15 13 0.08 14 0.23 15 -0.14 16 0.14 17 -0.15 18 0.16 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.14 23 0.28 24 0.28 27 0.27 3 -0.5 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.36 5 0.03 6 -0.57 7 -0.62 8 0.34 9 0.17 > 5 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 acceptor 3 5 6 11 cation 5 5 6 11 12 14 rings 6 12 14 17 19 20 21 rings 6 7 9 10 13 15 18 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 000011F200000003 > 76.0797 > 45.779 > 10 15 18337665417181386400 10673678 19 18047200919571191076 11315181 36 18272092716991116321 11524674 6 17917991681377777135 12107183 9 17197720116138982739 12236239 1 16128656357643108143 12516196 113 18411138047623046293 12596602 18 17131551742797835059 12616971 3 17203320118096068164 12730499 353 18342458184340802896 13402501 40 18408888438416943650 13533116 47 17704073966988120734 13668630 136 13045936893580447032 13685833 64 18410577279417890355 13914758 101 17274829009104040745 14251764 18 17275386499410262665 14294032 229 16444744931613138069 14341114 176 18342178877404841240 14386348 63 18335704939886834670 14617045 38 18186520986190794107 14856354 85 15213028155099959259 14933364 13 18412545409969818385 15183329 4 18271811193962741547 15475509 35 17750216047255221514 15537594 2 16950276317477908107 17844677 252 18272658934592080752 1813 80 17240762899858425620 21033648 29 18130208424638183393 21033650 10 16661493870424864780 21267235 1 17967541199069355163 21623969 137 18130793356123449110 221357 26 18272650130236087216 2215653 11 18410852153583683815 22224240 67 18272081747370309482 2297311 6 18114185220253653173 23035841 295 17894630340035187715 23559900 14 18337387249134503089 239999 70 18408324393742428706 3004659 81 17458350749031231476 335352 9 18113899369464702501 3383291 50 17750521840178974395 34797466 226 17603591837630991604 3545911 37 18334575737709076691 4073 2 18261396701650787658 4325135 7 17821731658926721044 465052 167 18272374157502807974 5104073 3 18271802368569865512 5283156 175 16081080459618640384 542803 24 15769779065108850034 59755656 215 18333732386199509027 > 465.21 20.25 1.9 0.96 10.27 0.36 0.03 0.97 0.99 -1.67 -0.01 -0.22 -0.03 2.1 > 990.212 > 263.2 > 2 5 10 $$$$