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title for test molecule 1
TestMolecule 1
26 27 0 0 0 0 0 0 0 0 1 V2000
10.8454 -4.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6570 -4.2790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8454 -6.5298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0538 -8.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6570 -3.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6570 -7.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6570 -9.3566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8475 -8.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8454 -9.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2803 -7.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0649 -7.6730 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.4507 -2.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8454 -11.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0538 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8454 -2.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8475 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8766 -7.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0158 -9.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2221 -9.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0158 -3.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7061 -7.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8766 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4105 -9.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5178 -7.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7061 -5.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5178 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 2 0 0 0 0
4 6 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
7 4 1 0 0 0 0
8 4 2 0 0 0 0
9 7 1 0 0 0 0
10 16 2 0 0 0 0
11 10 1 0 0 0 0
12 5 2 0 0 0 0
13 9 2 0 0 0 0
14 6 2 0 0 0 0
15 5 1 0 0 0 0
16 14 1 0 0 0 0
17 11 1 0 0 0 0
18 9 1 0 0 0 0
19 18 1 0 0 0 0
20 15 1 0 0 0 0
21 17 1 0 0 0 0
22 17 2 0 0 0 0
23 19 1 0 0 0 0
24 21 2 0 0 0 0
25 22 1 0 0 0 0
26 25 2 0 0 0 0
10 8 1 0 0 0 0
26 24 1 0 0 0 0
M ISO 1 1 13
M END
> <ID> (1111)
1111
> <Descriptor 1> (1111)
123
$$$$
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