E0DI4R -OEChem-05082103162D 40 41 0 0 0 0 0 0 0999 V2000 6.9641 -2.2710 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0950 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9641 -2.2710 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -0.5390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 0.4404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 2.9279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 7 28 1 0 0 0 0 7 40 1 0 0 0 0 8 28 2 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 12 14 1 0 0 0 0 12 20 2 0 0 0 0 13 17 2 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 18 23 1 0 0 0 0 19 25 1 0 0 0 0 19 30 1 0 0 0 0 20 26 1 0 0 0 0 20 31 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 21 27 1 0 0 0 0 22 32 1 0 0 0 0 23 24 2 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 26 2 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 M CHG 3 1 2 3 -1 4 -1 M END $$$$