@MOLECULE pent-1-yne 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 H -3.1241 -0.8366 0.0009 H 1 UNL11111111 0.1450 2 C -2.4052 -0.0087 0.0003 C.3 1 UNL11111111 -0.4415 3 C -0.9691 -0.5254 -0.0003 C.3 1 UNL11111111 -0.2365 4 C 0.0361 0.6433 -0.0003 C.3 1 UNL11111111 -0.2502 5 C 1.3839 0.1535 0.0003 C.1 1 UNL11111111 -0.0551 6 C 2.5203 -0.2633 0.0001 C.1 1 UNL11111111 -0.2423 7 H -2.6135 0.6044 0.8846 H 1 UNL11111111 0.1442 8 H -2.6144 0.6042 -0.8840 H 1 UNL11111111 0.1442 9 H -0.7936 -1.1693 -0.8837 H 1 UNL11111111 0.1416 10 H -0.7929 -1.1702 0.8823 H 1 UNL11111111 0.1416 11 H -0.1459 1.2959 0.8858 H 1 UNL11111111 0.1618 12 H -0.1452 1.2965 -0.8859 H 1 UNL11111111 0.1618 13 H 3.4845 -0.6167 -0.0001 H 1 UNL11111111 0.1853 @BOND 1 12 4 1 2 8 2 1 3 9 3 1 4 3 4 1 5 3 2 1 6 3 10 1 7 4 5 1 8 4 11 1 9 13 6 1 10 6 5 3 11 2 1 1 12 2 7 1