BVTZ86 -OEChem-04012116322D 48 52 0 1 0 0 0 0 0999 V2000 11.3892 0.5528 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8796 -2.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0693 0.5719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4781 -2.2836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5032 -0.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0693 -1.1602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0693 0.5719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0693 -1.1602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0693 -1.1602 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.2599 -0.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4781 -0.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2599 -1.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5032 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7006 0.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1538 -0.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1538 -2.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0599 -0.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0599 -1.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6562 1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9675 1.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5693 -0.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5693 -0.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8787 2.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1901 2.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 0.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5693 -0.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1456 2.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 -1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 1.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 -0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 1.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7394 -0.6352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6160 -2.8881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1467 0.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7593 -1.6971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1467 -2.8148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5956 -0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5956 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3751 1.4357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4711 2.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7356 3.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2836 3.4926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7593 -1.6971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 2.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 -0.8507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 2.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.5854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 13 2 0 0 0 0 3 21 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 34 1 0 0 0 0 5 9 1 0 0 0 0 5 11 2 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 6 36 1 0 0 0 0 7 22 2 0 0 0 0 7 25 1 0 0 0 0 8 22 1 0 0 0 0 8 28 2 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 14 1 0 0 0 0 12 16 2 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 23 27 1 0 0 0 0 23 41 1 0 0 0 0 24 27 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 29 2 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 31 1 0 0 0 0 29 45 1 0 0 0 0 30 32 1 0 0 0 0 30 46 1 0 0 0 0 31 32 2 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 M END $$$$