BK1QN3 -OEChem-04022106042D 54 57 0 1 0 0 0 0 0999 V2000 4.9889 2.3616 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 2.6723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0384 2.0510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2316 -1.4404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8529 -3.3415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 3.3122 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.4993 -2.8034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4563 -3.2158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 4.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2996 1.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 0.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9424 -0.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5888 0.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 -1.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 -1.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5208 -2.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8099 -3.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7884 -3.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0991 -4.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0776 -5.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4348 -3.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7454 -4.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 3.7022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 4.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 5.2308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 5.4885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.7369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.9269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 0.7947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6922 1.6664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1954 0.1265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8131 -0.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8605 -1.4895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7360 -1.4421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8239 -1.5593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2306 -1.0270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1961 -3.8413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7894 -4.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9133 -2.3419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6850 -5.3721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2702 -5.7062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8488 -2.9606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3521 -4.5004 0.0000 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 6 1 0 0 0 0 1 13 1 0 0 0 0 4 21 1 0 0 0 0 4 24 1 0 0 0 0 5 25 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 50 1 0 0 0 0 8 27 1 0 0 0 0 8 30 2 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 22 2 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 M END $$$$