DPBE75 -OEChem-06062108533D 33 35 0 0 0 0 0 0 0999 V2000 1.4586 -2.6569 -0.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 -2.5241 -0.1308 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6784 1.9134 0.0895 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8158 -0.2755 -0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6733 0.4443 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5250 0.5707 0.1044 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2655 -1.8801 -0.0973 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5354 -1.7865 -0.0839 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1319 0.7806 0.0376 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4190 1.1032 -1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3675 0.3542 1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8300 0.5204 -1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7794 -0.2054 1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2749 0.4950 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6026 -0.5946 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8895 0.0611 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 1.7157 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 -0.5395 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 0.6924 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 1.8115 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9045 0.9629 -2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 2.1821 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4107 1.3492 1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 -0.3030 1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3831 1.1024 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7716 -0.5128 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7191 -1.2616 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2947 -0.1665 2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9132 -0.9838 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4569 0.6629 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4198 0.1326 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1181 2.6506 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2886 2.8153 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 3 9 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 15 2 0 0 0 0 8 18 2 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 33 1 0 0 0 0 M CHG 4 2 -1 3 -1 7 1 9 1 M END $$$$