BEFW91 -OEChem-04012117452D 45 48 0 0 0 0 0 0 0999 V2000 9.1661 0.5750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0440 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5263 -1.0199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9961 -1.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5263 1.9801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3614 1.9688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 0.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 -0.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 1.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 0.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 -0.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5263 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9961 1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 -1.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 -0.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2583 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2583 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8332 1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3332 2.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8332 1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8332 3.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3332 2.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8332 3.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 -3.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7735 1.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 1.1143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 0.4225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7735 -1.6745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 2.0018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0024 2.6242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 2.0066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9483 -1.5568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7952 -1.3299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5683 -0.4830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1432 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5232 3.5810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9532 2.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1432 3.5810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 -3.0464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0062 -3.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6238 -3.0417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 28 1 0 0 0 0 3 11 1 0 0 0 0 3 18 1 0 0 0 0 4 14 1 0 0 0 0 5 15 2 0 0 0 0 8 19 2 0 0 0 0 8 23 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 25 27 1 0 0 0 0 25 40 1 0 0 0 0 26 27 2 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END $$$$