B8OYP1 -OEChem-04022100282D 50 52 0 1 0 0 0 0 0999 V2000 8.5991 0.5839 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7625 -3.4106 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5991 0.5839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 0.5839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.4161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.4161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9535 -2.0094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.9161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.9161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -0.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3591 1.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3591 3.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2651 2.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2651 3.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7844 -3.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2844 -2.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.2961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 0.0588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 0.0588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -1.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -1.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -0.7261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 0.0588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.0588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3519 0.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.2039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3519 4.2385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8009 1.7510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8009 3.4168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5322 -4.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6678 -2.6877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.5361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 0.8939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 20 1 0 0 0 0 2 28 1 0 0 0 0 5 15 2 0 0 0 0 11 6 1 6 0 0 0 6 35 1 0 0 0 0 7 17 1 0 0 0 0 7 27 2 0 0 0 0 8 20 2 0 0 0 0 8 29 1 0 0 0 0 9 27 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 27 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 21 2 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 24 2 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 21 25 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 28 29 2 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 M END $$$$