6131 -OEChem-03282415523D 35 36 0 1 0 0 0 0 0999 V2000 3.7758 -1.4347 -0.0428 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3638 0.9713 -1.1338 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4731 3.8624 -0.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 2.8996 1.2039 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8369 -0.2450 -0.6124 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6913 1.0267 -0.5308 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8506 -2.1535 1.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8719 -0.6389 0.8406 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 -2.3475 -1.0886 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6106 0.0620 -0.2739 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6596 -1.1986 -0.0850 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6204 -3.4781 0.3738 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7459 2.7017 0.4383 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5447 1.9970 0.7996 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4277 1.6781 -0.4593 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8860 1.2808 -0.4957 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2590 0.6610 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8978 -1.0992 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0273 0.0127 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4871 -2.2734 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9725 -2.2845 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3357 3.0156 1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3637 1.2910 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0391 2.1473 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4651 1.9239 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6620 0.1096 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0591 1.1799 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 3.5915 -1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3694 2.3864 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1797 -1.0555 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9372 -3.1834 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1153 -4.3376 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6331 -3.5322 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1839 -2.9622 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6230 -1.1377 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 28 1 0 0 0 0 4 14 1 0 0 0 0 4 29 1 0 0 0 0 5 17 1 0 0 0 0 6 19 2 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 19 1 0 0 0 0 11 21 2 0 0 0 0 12 21 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 M END > 6131 > 0.8 > 1 30 41 16 20 18 27 2 15 39 22 37 10 19 40 34 21 28 11 32 24 33 8 4 14 13 36 12 35 9 42 23 5 7 25 38 3 17 29 6 31 26 > 29 1 1.51 10 -0.47 11 -0.66 12 -0.85 13 0.28 14 0.28 15 0.28 16 0.58 17 0.28 18 -0.04 19 0.84 2 -0.56 20 -0.14 21 0.49 28 0.4 29 0.4 3 -0.68 30 0.15 31 0.15 32 0.4 33 0.4 34 0.5 35 0.5 4 -0.68 5 -0.55 6 -0.57 7 -0.77 8 -0.77 9 -0.7 > 5 > 14 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 8 9 anion 5 2 13 14 15 16 rings 6 10 11 18 19 20 21 rings > 21 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 000017F300000001 > 25.3121 > 71.144 > 1100329 8 18410859824400659681 12506688 2 18338796822682199872 12553582 1 18339376200885645318 13140716 1 18341335582283028457 13533116 47 17980485886697088787 138480 1 15095925338238478176 14081887 123 18267001913582434634 14790565 3 17834394519126570689 14863182 85 16964080960731993423 14866123 147 17981613658586608547 15352361 1 18410572907431710158 15403338 16 13924719002422292970 15422964 175 18341323487602557052 16752209 62 18119800314124702916 16945 1 18263920115301708173 17804303 29 18335703866566848079 19049666 15 18194678400812747473 19591789 44 17187295560438390335 20291156 8 18409167722907423426 20510252 161 18126559021070384864 20600515 1 18271817782479918780 20645477 70 17903344154764882847 21279426 13 18335973247522652727 23184049 29 18411136931216126132 23557571 272 18340761577305820674 23559900 14 18412818110471053936 238078 22 18409739434894503870 314173 41 18408888455549086766 58807428 26 17622177766922178657 7364860 26 18051412073845780088 81228 2 18056776333464447276 9709674 26 18046061833296610803 > 374.12 7.31 4.2 0.92 3.63 1.1 0.04 -7.24 0 -0.64 0.57 0.37 0.11 0.24 > 768.939 > 217.2 > 2 5 10 $$$$