DR1422 -OEChem-05042004012D 47 49 0 1 0 0 0 0 0999 V2000 7.0468 -0.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.9019 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 2.3964 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.8809 -1.0937 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 3.9019 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 9.6267 1.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.9019 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.9128 2.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8540 0.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7437 -2.9365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 0.9019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6267 -0.8108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0380 -2.2279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6256 -0.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2550 0.6486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -0.0981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9211 -0.1023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9211 0.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 2.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5932 -0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2988 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2653 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0412 -1.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 0.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6241 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4829 -3.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1311 -0.9196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6821 -0.6743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5702 0.0095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9687 -0.6807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4650 -1.4094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9162 1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0074 -2.2557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 0.3887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8843 -3.7402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3212 -4.5004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0814 -4.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8672 0.5503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0340 1.2279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 29 1 0 0 0 0 3 16 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 4 32 1 0 0 0 0 6 20 2 0 0 0 0 7 25 1 0 0 0 0 8 25 2 0 0 0 0 9 26 2 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 19 12 1 1 0 0 0 12 26 1 0 0 0 0 12 38 1 0 0 0 0 13 27 2 0 0 0 0 14 28 1 0 0 0 0 14 32 2 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 6 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 41 1 0 0 0 0 31 42 1 0 0 0 0 33 43 1 0 0 0 0 33 44 1 0 0 0 0 33 45 1 0 0 0 0 M CHG 2 5 1 7 -1 M END $$$$