B79TIS
-OEChem-04012114063D
49 51 0 0 0 0 0 0 0999 V2000
5.1207 0.7037 -0.0532 S 0 0 0 0 0 0 0 0 0 0 0 0
5.6370 1.1571 -1.3368 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6404 1.2803 1.1792 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8190 -4.7933 0.2498 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8359 1.3351 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6521 0.2270 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6404 1.1800 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2849 2.7818 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9917 -1.1155 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1022 0.3393 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3846 0.8883 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3129 1.0408 -1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2953 1.1780 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6998 0.8934 -1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6823 1.0307 1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5208 3.4600 1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6949 -1.7746 -1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7124 -1.6265 1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8060 0.4664 1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7892 0.3200 -1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3764 -1.0535 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0800 -3.0239 -1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0974 -2.8758 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1966 0.5738 1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1799 0.4275 -1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2189 -3.5746 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8835 0.5544 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2094 2.8320 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5494 3.3596 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7899 1.0442 -2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7591 1.2860 2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2251 0.7771 -2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1945 1.0226 2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2671 2.9293 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8817 4.4818 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5969 3.5197 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9246 -1.3548 -2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9557 -1.0910 2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2866 0.4828 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2561 0.2234 -2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9280 -1.5288 -0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4525 -1.2392 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9223 -1.4260 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1612 -3.5579 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1330 -3.2995 2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7445 0.6727 2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7148 0.4129 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9662 0.6383 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9651 -5.1313 -0.6505 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 11 1 0 0 0 0
1 21 1 0 0 0 0
4 26 1 0 0 0 0
4 49 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 16 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 17 2 0 0 0 0
9 18 1 0 0 0 0
10 19 2 0 0 0 0
10 20 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 22 1 0 0 0 0
17 37 1 0 0 0 0
18 23 2 0 0 0 0
18 38 1 0 0 0 0
19 24 1 0 0 0 0
19 39 1 0 0 0 0
20 25 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 26 2 0 0 0 0
22 44 1 0 0 0 0
23 26 1 0 0 0 0
23 45 1 0 0 0 0
24 27 2 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
27 48 1 0 0 0 0
M END
$$$$