@MOLECULE 3-methylpent-2-yne 17 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.4378 0.4349 0.0068 C.3 1 UNL111 -0.4307 2 C 0.9868 0.9137 -0.0072 C.3 1 UNL111 -0.2491 3 C -0.0396 -0.1893 -0.0026 C.1 1 UNL111 0.0011 4 C -1.3083 0.0995 -0.0007 C.1 1 UNL111 -0.1717 5 C -2.6914 0.3972 0.0037 C.3 1 UNL111 -0.3915 6 C 0.4134 -1.6156 -0.0012 C.3 1 UNL111 -0.4253 7 H 3.1301 1.2848 0.0070 H 1 UNL111 0.1399 8 H 2.6548 -0.1656 0.8973 H 1 UNL111 0.1443 9 H 2.6686 -0.1764 -0.8727 H 1 UNL111 0.1443 10 H 0.8095 1.5735 0.8693 H 1 UNL111 0.1454 11 H 0.8199 1.5564 -0.8983 H 1 UNL111 0.1455 12 H -3.3089 -0.5239 0.0140 H 1 UNL111 0.1656 13 H -2.9873 0.9868 0.8923 H 1 UNL111 0.1637 14 H -2.9975 0.9732 -0.8903 H 1 UNL111 0.1636 15 H 1.0269 -1.8340 0.8832 H 1 UNL111 0.1530 16 H -0.4315 -2.3172 0.0071 H 1 UNL111 0.1491 17 H 1.0141 -1.8392 -0.8930 H 1 UNL111 0.1530 @BOND 1 1 2 1 2 2 3 1 3 3 4 3 4 4 5 1 5 3 6 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 5 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 6 17 1