B91IAL -OEChem-04022109003D 39 41 0 0 0 0 0 0 0999 V2000 -3.9917 2.0645 -0.0916 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6614 -0.1531 0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0622 2.6228 -0.1423 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9071 -0.0070 -0.1005 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -2.1105 0.1367 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0560 1.3663 -0.1243 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 0.3498 -0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4116 -2.0120 0.1332 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9024 -1.0461 0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9245 0.2933 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6082 -1.0225 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0947 -0.8170 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5414 -0.6409 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 1.5715 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0848 0.6401 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3766 -1.7542 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4696 0.8085 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6774 0.0933 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 -3.4704 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3077 -0.3046 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7611 -1.5860 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 2.5335 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2362 2.7355 1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3093 -0.1547 -1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4631 1.5298 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9836 -2.7656 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7907 -3.7277 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4737 -4.1989 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9842 -3.5730 1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4084 -2.4572 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5905 2.5436 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3567 3.4665 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5382 2.4493 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6573 3.7197 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3018 2.8715 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 2.1763 1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9413 0.6678 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3819 -0.0173 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1517 -1.1105 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 14 2 0 0 0 0 4 18 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 6 22 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 12 2 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 21 2 0 0 0 0 16 26 1 0 0 0 0 17 20 2 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M END $$$$