LD8QX7 -OEChem-05022322222D 42 43 0 0 0 0 0 0 0999 V2000 3.2693 1.1996 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 8.8506 -2.2227 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5755 -1.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1257 -2.9116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3976 2.1368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0952 0.6769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2767 1.6602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5394 -2.9476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6893 1.6295 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 3.9489 2.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 1.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 2.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5897 2.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6893 0.7381 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 2.8492 0.7381 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 3.9489 -0.0608 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 2.5897 -0.0608 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 3.2693 -0.5546 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 4.6727 1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1038 0.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7840 -0.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7562 0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5006 -1.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4451 -0.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1895 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1617 -1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5385 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2351 1.5444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 3.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2983 0.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 0.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5385 -0.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -1.1746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8083 0.0006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9319 0.7807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8979 -1.1522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0478 -0.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0138 -2.3265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1422 -2.8025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3637 -3.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 2 26 1 0 0 0 0 5 7 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 27 1 0 0 0 0 11 13 2 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 26 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 M CHG 6 9 -1 14 -1 15 -1 16 -1 17 -1 18 -1 M END $$$$