B91IMY
-OEChem-04042103593D
41 43 0 1 0 0 0 0 0999 V2000
0.8710 -1.5565 -1.1720 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3577 -2.9092 -1.2750 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6736 -0.9893 -2.2388 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8729 1.0486 -0.3148 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5579 -1.2979 0.8324 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8782 1.2509 0.7187 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6910 -1.3731 0.3085 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.8136 1.9183 -0.2315 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4056 -0.0810 0.5582 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4492 0.0245 2.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1084 -0.5564 2.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 -1.7513 1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7914 -0.1061 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5976 1.1305 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5069 -0.4818 -0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6779 -0.9887 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4074 0.8767 -1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7151 -0.1001 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6263 1.2413 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4773 1.7571 -1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0525 -0.2927 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7461 1.0654 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6835 2.1709 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8324 0.7649 0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5692 1.0543 2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2595 -0.5826 2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4725 -2.6227 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0835 -2.0350 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0699 -0.8417 3.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3104 0.1719 2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7392 -0.1793 -1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3405 -1.0033 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0805 2.0334 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7399 1.1972 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7906 -2.0299 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5031 1.2667 -1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3976 2.7999 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9553 2.9043 -0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6451 2.0576 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8622 2.2189 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2127 3.0962 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
4 14 1 0 0 0 0
4 23 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 19 1 0 0 0 0
8 22 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 20 2 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
M END
$$$$