B97HSA -OEChem-04012120162D 33 34 0 1 0 0 0 0 0999 V2000 4.6650 1.3381 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9459 1.8425 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6139 -2.9252 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.3560 2.2891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4740 1.9259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3049 -1.9742 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9521 -1.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7139 0.0291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7435 2.9252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7139 1.0291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2528 0.5291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6650 -0.2800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7056 1.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 1.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 -0.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9740 -1.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9753 0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0799 1.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3367 2.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7380 2.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 1.8689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2266 -0.7184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7074 1.6532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 1.0341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4262 0.6153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5634 1.4813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 1.6184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9970 -0.6753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4769 -0.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7303 1.8828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1528 3.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 6 15 2 0 0 0 0 7 18 1 0 0 0 0 8 18 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 21 1 0 0 0 0 10 22 2 0 0 0 0 11 14 1 0 0 0 0 11 23 1 6 0 0 0 12 13 1 0 0 0 0 12 16 1 6 0 0 0 12 17 1 0 0 0 0 13 18 1 6 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 M CHG 2 3 1 7 -1 M END $$$$