B1IUY8 -OEChem-04022107322D 85 87 0 0 0 0 0 0 0999 V2000 12.0632 -0.5427 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9573 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 14.7292 -6.0702 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 10.3312 -6.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4573 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.1384 -1.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8376 -3.6351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8613 -6.5668 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8010 -6.5668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.9573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.5427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 5.9573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -5.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -5.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -6.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -6.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 2.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0911 -4.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5712 -4.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 4.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0911 -6.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5712 -6.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 3.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9972 -5.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 -5.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4803 -2.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9972 -6.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 -6.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 5.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 1.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9326 1.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 0.4824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 0.4824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 1.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 1.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2753 0.8747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6738 1.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 0.4824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 0.4824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -3.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -1.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 2.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0840 -3.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5784 -3.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0840 -7.1973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5784 -7.1973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 4.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5329 -4.7098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1294 -4.7098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8512 6.0399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4526 5.3497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 6.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 5.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5368 -1.4544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 15 1 0 0 0 0 6 46 1 0 0 0 0 6 83 1 0 0 0 0 7 46 2 0 0 0 0 8 47 1 0 0 0 0 9 48 2 0 0 0 0 10 50 2 0 0 0 0 11 53 1 0 0 0 0 11 85 1 0 0 0 0 12 53 2 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 13 25 1 0 0 0 0 14 25 1 0 0 0 0 14 28 1 0 0 0 0 14 64 1 0 0 0 0 15 22 1 0 0 0 0 15 50 1 0 0 0 0 16 49 1 0 0 0 0 16 80 1 0 0 0 0 16 81 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 22 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 24 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 29 2 0 0 0 0 23 32 1 0 0 0 0 24 35 2 0 0 0 0 24 36 1 0 0 0 0 26 30 2 0 0 0 0 26 37 1 0 0 0 0 27 31 1 0 0 0 0 27 38 1 0 0 0 0 28 33 2 0 0 0 0 28 34 1 0 0 0 0 29 33 1 0 0 0 0 29 46 1 0 0 0 0 30 40 1 0 0 0 0 31 41 2 0 0 0 0 32 34 2 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 35 42 1 0 0 0 0 35 68 1 0 0 0 0 36 43 2 0 0 0 0 36 69 1 0 0 0 0 37 44 2 0 0 0 0 37 70 1 0 0 0 0 38 45 2 0 0 0 0 38 71 1 0 0 0 0 39 42 2 0 0 0 0 39 43 1 0 0 0 0 39 49 1 0 0 0 0 40 47 2 0 0 0 0 40 72 1 0 0 0 0 41 48 1 0 0 0 0 41 73 1 0 0 0 0 42 74 1 0 0 0 0 43 75 1 0 0 0 0 44 47 1 0 0 0 0 44 76 1 0 0 0 0 45 48 1 0 0 0 0 45 77 1 0 0 0 0 49 78 1 0 0 0 0 49 79 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 82 1 0 0 0 0 52 53 1 0 0 0 0 52 84 1 0 0 0 0 M CHG 4 2 1 3 1 5 -1 8 -1 M END $$$$