@MOLECULE 3-methyl-1-hexyne 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6689 0.3536 -0.3692 C.3 1 UNL11111111 -0.0659 2 H -0.5433 0.4775 -1.4811 H 1 UNL11111111 0.1551 3 C -0.8033 1.7474 0.2656 C.3 1 UNL11111111 -0.4388 4 C 0.5593 -0.4057 0.1833 C.3 1 UNL11111111 -0.2752 5 C 1.8741 0.1909 -0.3312 C.3 1 UNL11111111 -0.2491 6 C 3.0679 -0.6064 0.1948 C.3 1 UNL11111111 -0.4387 7 C -1.8603 -0.4141 -0.1109 C.1 1 UNL11111111 -0.0674 8 C -2.8611 -1.0612 0.0999 C.1 1 UNL11111111 -0.2389 9 H 0.0597 2.3780 0.0286 H 1 UNL11111111 0.1463 10 H -1.7011 2.2611 -0.0969 H 1 UNL11111111 0.1493 11 H -0.8789 1.6833 1.3570 H 1 UNL11111111 0.1512 12 H 0.5410 -0.3943 1.2888 H 1 UNL11111111 0.1452 13 H 0.4942 -1.4726 -0.1064 H 1 UNL11111111 0.1445 14 H 1.8826 0.1993 -1.4374 H 1 UNL11111111 0.1343 15 H 1.9620 1.2486 -0.0184 H 1 UNL11111111 0.1358 16 H 3.1091 -0.5896 1.2897 H 1 UNL11111111 0.1434 17 H 3.0191 -1.6557 -0.1176 H 1 UNL11111111 0.1439 18 H 4.0138 -0.1967 -0.1762 H 1 UNL11111111 0.1405 19 H -3.7098 -1.6107 0.2770 H 1 UNL11111111 0.1845 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 1 6 1 7 1 7 7 8 3 8 3 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 18 8 19 1