B3U5TS -OEChem-04022109313D 42 45 0 0 0 0 0 0 0999 V2000 -5.6301 -0.3715 -0.8933 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1412 -0.7326 -2.0660 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 2.5901 -0.6653 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4606 2.5605 1.5697 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 -0.9167 -0.3409 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8650 1.1451 0.4213 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2368 0.8552 1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7862 1.2572 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5508 0.4814 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1056 0.7801 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8288 -0.6648 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0367 1.1871 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3906 2.1235 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6477 1.4958 0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8316 -1.7067 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5214 -0.0922 1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6211 2.0590 -1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3064 2.5233 -1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 0.7100 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1273 -0.0361 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -0.5564 1.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7519 -0.1560 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0175 -1.6969 -1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6906 -2.7170 0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 -2.6971 -1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 -3.7171 0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 -3.7074 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0496 0.0071 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3319 1.6804 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8799 -0.4385 2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3199 2.3846 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 -1.7987 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0117 3.1971 -2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0885 1.0097 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6262 1.8127 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1468 -1.2281 2.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3169 -2.7388 1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7755 -0.5172 0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5724 -2.6881 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 -4.5033 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 3.1729 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 -4.4854 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 23 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 14 2 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 5 32 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 12 19 2 0 0 0 0 13 18 1 0 0 0 0 15 23 1 0 0 0 0 15 24 2 0 0 0 0 16 21 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 37 1 0 0 0 0 25 27 1 0 0 0 0 25 39 1 0 0 0 0 26 27 2 0 0 0 0 26 40 1 0 0 0 0 27 42 1 0 0 0 0 M END $$$$