BW25QT -OEChem-04012117432D 42 44 0 0 0 0 0 0 0999 V2000 2.8660 -4.8203 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 1.2185 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1288 2.9786 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4076 1.2185 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -5.6864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -3.9543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.3203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 0.2674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1859 5.0664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4538 5.0664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 2.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5108 2.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8198 2.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 0.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3198 3.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3198 4.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4021 1.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.1303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.1303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9212 3.1702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.6303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 0.0759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.7834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.6303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.8573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4670 0.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 1.3878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3373 1.9396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1859 5.6864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7228 4.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4538 5.6864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 1 24 1 0 0 0 0 2 15 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 23 1 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 7 14 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 15 2 0 0 0 0 9 25 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 25 2 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 22 2 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 13 21 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 17 19 2 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 23 2 0 0 0 0 20 31 1 0 0 0 0 22 33 1 0 0 0 0 23 25 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 M END $$$$