B91GEH -OEChem-04022103222D 40 41 0 0 0 0 0 0 0999 V2000 4.5981 2.3988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 3.4920 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 4.8933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 5.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 4.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.5186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.2089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.6838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.9936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.1838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.4936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.0186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.7089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -5.1838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -4.4936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.5643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.6382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6634 4.1704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 16 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 5 20 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 20 2 0 0 0 0 7 21 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 21 40 1 0 0 0 0 M END $$$$