B79TIS
-OEChem-04012113392D
49 51 0 0 0 0 0 0 0999 V2000
3.7320 -3.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7320 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7320 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2646 1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4675 1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6900 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3100 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9272 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0010 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1951 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1120 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3520 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0010 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1951 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5991 -0.4400 0.0000 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
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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
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9 17 2 0 0 0 0
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10 19 2 0 0 0 0
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11 14 2 0 0 0 0
11 15 1 0 0 0 0
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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
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17 22 1 0 0 0 0
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18 23 2 0 0 0 0
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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
$$$$