B2AT3K -OEChem-04012113542D 40 43 0 0 0 0 0 0 0999 V2000 9.1087 1.7114 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9863 2.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 1.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9737 -1.5596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5814 0.5872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9237 -0.6122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9331 1.3559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3213 1.9628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6087 0.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6087 0.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2937 -0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2997 1.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9177 1.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2843 1.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -0.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9032 -0.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6040 0.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6361 0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6342 -2.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9932 -1.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9320 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2987 1.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9547 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7273 -0.8658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4902 -0.8658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2420 0.7184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1687 -2.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0437 -2.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0997 -1.9009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8713 -1.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3853 -1.8781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1151 -2.3641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1213 -0.5321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7153 2.2102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5380 -0.1892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 1.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 0.2342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 0.2767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 2 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 16 2 0 0 0 0 7 13 2 0 0 0 0 7 18 1 0 0 0 0 8 22 1 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 15 18 2 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END $$$$