B3V1QS -OEChem-04022114213D 43 44 0 1 0 0 0 0 0999 V2000 2.7223 2.1666 0.4372 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1565 -0.6869 -0.7654 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4850 -1.9757 1.2052 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 3.3236 -0.4310 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5528 2.0406 1.6188 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2620 -0.0022 0.2897 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 -0.4409 -2.6813 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 0.7524 -0.4994 N 0 0 1 0 0 0 0 0 0 0 0 0 2.9289 -0.5524 0.2135 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3447 -0.7790 -1.5438 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4053 -1.5671 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9586 0.6080 -1.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 -0.7823 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 2.0114 0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -0.5186 -1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8166 -2.3242 1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1159 -0.4453 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3695 -0.2803 -0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5589 -0.1832 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5114 -0.6654 1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7320 0.3909 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6373 -0.5735 2.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8577 0.4828 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8104 0.0006 1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 -0.5395 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 -1.2420 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9999 -2.4516 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1984 -1.8895 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5943 0.6557 -2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2128 1.4015 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 1.0753 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 2.0992 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8231 2.8399 1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7798 -3.2931 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2133 -1.5796 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4598 -2.4115 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 -0.5092 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5644 -0.1957 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6271 -1.1380 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7869 0.7731 -1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6025 -0.9530 3.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7713 0.9299 -0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6873 0.0713 2.1955 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 8 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 6 13 2 0 0 0 0 7 15 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END $$$$