BW85AO -OEChem-04012120002D 96 99 0 1 0 0 0 0 0999 V2000 5.3934 -2.5882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8575 3.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9915 -0.0882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 -1.0882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 5.9118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3216 3.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 2.9118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6613 1.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3216 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1876 1.9118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1876 5.9118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0536 4.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1254 3.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1254 1.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 -1.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 4.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 -4.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 -4.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 -4.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 -5.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -5.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 -4.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 -4.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -6.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -6.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9915 4.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1254 4.4118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9915 1.9118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9915 5.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 -0.0882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0547 -5.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8575 1.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -6.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -6.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9915 2.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1254 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8575 6.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1254 6.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 -1.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7235 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 4.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 1.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5895 1.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7235 2.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4556 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5895 3.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4556 2.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3216 1.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3216 4.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1876 4.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0798 -3.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3153 -2.5056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9168 -3.1959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 -3.8519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 -3.8519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5139 -6.9992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -6.9992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2035 4.3292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6020 5.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6624 4.1018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9915 1.2918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9915 6.5318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7964 -0.3982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6607 -5.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -5.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4590 0.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2560 0.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1459 -6.6654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -6.6654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5885 3.1018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5885 1.7218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7828 0.5195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1813 -0.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7964 -1.3982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1675 5.8748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3944 6.7218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5475 6.9487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4354 6.9487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5885 6.7218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8154 5.8748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 1.3041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6054 1.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5895 0.7918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1866 3.2218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 4.7218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 3.7918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5895 4.0318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9904 3.2218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1095 4.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7110 4.3041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8585 0.1018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7245 6.2218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 42 1 0 0 0 0 2 37 2 0 0 0 0 3 39 2 0 0 0 0 4 42 2 0 0 0 0 5 44 2 0 0 0 0 6 50 1 0 0 0 0 6 53 1 0 0 0 0 7 51 1 0 0 0 0 7 92 1 0 0 0 0 8 51 2 0 0 0 0 9 52 1 0 0 0 0 9 95 1 0 0 0 0 10 52 2 0 0 0 0 11 54 1 0 0 0 0 11 96 1 0 0 0 0 12 54 2 0 0 0 0 28 13 1 6 0 0 0 13 37 1 0 0 0 0 13 74 1 0 0 0 0 29 14 1 6 0 0 0 14 39 1 0 0 0 0 14 75 1 0 0 0 0 31 15 1 1 0 0 0 15 42 1 0 0 0 0 15 78 1 0 0 0 0 16 44 1 0 0 0 0 16 89 1 0 0 0 0 16 90 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 17 55 1 0 0 0 0 18 20 1 0 0 0 0 18 23 2 0 0 0 0 19 21 1 0 0 0 0 19 24 2 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 26 2 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 32 1 0 0 0 0 23 58 1 0 0 0 0 24 33 1 0 0 0 0 24 59 1 0 0 0 0 25 35 1 0 0 0 0 25 60 1 0 0 0 0 26 36 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 44 1 0 0 0 0 28 64 1 0 0 0 0 29 34 1 0 0 0 0 29 37 1 0 0 0 0 29 65 1 0 0 0 0 30 40 1 0 0 0 0 30 41 1 0 0 0 0 30 66 1 0 0 0 0 31 38 1 0 0 0 0 31 39 1 0 0 0 0 31 67 1 0 0 0 0 32 35 2 0 0 0 0 32 68 1 0 0 0 0 33 36 2 0 0 0 0 33 69 1 0 0 0 0 34 43 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 38 45 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 43 46 2 0 0 0 0 43 47 1 0 0 0 0 45 51 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 46 48 1 0 0 0 0 46 87 1 0 0 0 0 47 49 2 0 0 0 0 47 88 1 0 0 0 0 48 50 2 0 0 0 0 48 52 1 0 0 0 0 49 50 1 0 0 0 0 49 91 1 0 0 0 0 53 54 1 0 0 0 0 53 93 1 0 0 0 0 53 94 1 0 0 0 0 M END $$$$