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 > (1111) 1111 > (1111) 123 $$$$