B3V1QS -OEChem-04022101092D 43 44 0 1 0 0 0 0 0999 V2000 5.7579 3.7172 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 0.3693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 3.6126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5669 3.1294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9489 4.3049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 4.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 0.3693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 2.9081 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.1701 2.9081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6701 1.3693 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8611 1.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 1.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 3.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3457 4.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 -4.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -4.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -4.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4516 3.4606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2225 1.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 2.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5511 1.4202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7891 1.4202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0455 2.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8472 4.1617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7101 5.0278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 4.8906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 4.7861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 4.9232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 4.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -1.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4011 -1.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5351 -2.8207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -2.8207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5351 -4.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -4.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -5.2507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 10 2 1 6 0 0 0 2 15 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 6 13 2 0 0 0 0 7 15 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 1 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END $$$$