BKWU91 -OEChem-04042104223D 47 48 0 0 0 0 0 0 0999 V2000 5.4959 1.1581 -0.2760 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2778 2.3022 0.5953 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6863 0.3383 -0.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -0.5029 1.2467 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7703 -3.5843 -0.6523 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8063 2.3125 1.7325 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3214 2.7448 -0.3644 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 -2.2282 0.9418 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0681 -0.8045 -0.4733 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 1.9459 0.5441 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1030 0.1004 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 -2.6525 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4004 -3.0386 1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9305 -1.6439 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 0.5765 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7643 -0.2956 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2693 -1.2480 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0159 -1.2111 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 -2.1200 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7742 -2.5735 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7088 0.4854 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4626 1.7610 -1.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6417 -1.6961 -1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7868 1.0687 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2471 1.1433 -1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4032 2.3099 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8634 2.3846 -1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9416 2.9677 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3770 -3.3233 0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2142 -2.7888 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7051 -2.9081 2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 -4.0927 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7926 0.1079 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 -1.6435 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 -1.4090 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3332 -3.1674 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5348 2.3097 -2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5411 0.9140 -2.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3172 2.4273 -2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1456 -1.4905 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7198 -1.5278 -1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5062 -2.7510 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4386 0.5715 1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1867 0.7240 -2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4766 2.7583 2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2797 2.8988 -2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4236 3.9330 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 11 1 0 0 0 0 1 22 1 0 0 0 0 4 18 2 0 0 0 0 5 20 2 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 8 35 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 9 23 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 19 36 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M CHG 2 6 -1 10 1 M END $$$$