BCJ3Q4
-OEChem-04022101052D
72 78 0 1 0 0 0 0 0999 V2000
14.9138 1.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0724 -0.2304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9065 2.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0213 2.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9994 2.6228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6730 2.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4223 -1.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9716 -1.7425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4170 1.1418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1097 0.6696 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
12.8980 1.6470 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
13.6814 2.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4033 0.5128 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
11.8010 -0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7123 1.4638 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
11.0552 0.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4585 1.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2873 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4092 0.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0942 -0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0779 0.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6863 2.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1425 0.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6904 1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3596 0.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0505 -0.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1028 1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3750 1.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7560 -0.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2934 -1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7355 -0.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7276 -0.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0631 -0.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7634 -1.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0936 1.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2025 -1.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0933 -1.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7133 -0.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3942 0.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4544 -2.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1235 -2.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4762 -2.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6256 1.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2983 2.6548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3898 3.1398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3394 -0.4764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1615 -0.5668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0971 2.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5468 -0.1472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7125 -0.9269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2923 2.7555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5551 3.2302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0804 2.4931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7595 -1.6111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5371 -1.3946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9255 -0.8517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5895 0.1042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6064 2.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3698 -1.0525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9094 2.2848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2133 -2.4242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2998 -0.5178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2779 2.2513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2284 -1.9331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6627 -3.2905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5384 -3.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5842 -2.4608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3473 -1.7340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8698 -2.4693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6051 -2.9468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9872 -2.3623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 0.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 23 1 0 0 0 0
2 13 1 0 0 0 0
2 26 1 0 0 0 0
3 15 1 0 0 0 0
3 27 1 0 0 0 0
4 15 1 0 0 0 0
4 58 1 0 0 0 0
5 24 2 0 0 0 0
6 28 1 0 0 0 0
6 63 1 0 0 0 0
7 29 1 0 0 0 0
7 64 1 0 0 0 0
8 37 1 0 0 0 0
8 71 1 0 0 0 0
9 39 1 0 0 0 0
9 72 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 43 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 24 1 0 0 0 0
16 17 2 0 0 0 0
16 21 1 0 0 0 0
17 48 1 0 0 0 0
18 23 2 0 0 0 0
18 30 1 0 0 0 0
19 27 2 0 0 0 0
19 32 1 0 0 0 0
20 34 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 28 2 0 0 0 0
21 29 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 33 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
26 31 1 0 0 0 0
27 35 1 0 0 0 0
29 31 2 0 0 0 0
30 36 2 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
32 38 2 0 0 0 0
32 56 1 0 0 0 0
33 37 2 0 0 0 0
33 57 1 0 0 0 0
34 40 2 0 0 0 0
34 59 1 0 0 0 0
35 39 2 0 0 0 0
35 60 1 0 0 0 0
36 37 1 0 0 0 0
36 61 1 0 0 0 0
38 39 1 0 0 0 0
38 62 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
41 65 1 0 0 0 0
41 66 1 0 0 0 0
41 67 1 0 0 0 0
42 68 1 0 0 0 0
42 69 1 0 0 0 0
42 70 1 0 0 0 0
M END
$$$$