@MOLECULE 2-methyl-3-octyne 25 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C -4.4757 0.7845 0.2114 C.3 1 UNL111111111 -0.4389 2 C -3.4882 -0.3168 -0.1747 C.3 1 UNL111111111 -0.2506 3 C -2.0466 0.1315 0.0895 C.3 1 UNL111111111 -0.2572 4 C -1.0487 -0.9786 -0.2937 C.3 1 UNL111111111 -0.2391 5 C 0.2948 -0.5499 -0.0403 C.1 1 UNL111111111 -0.1086 6 C 1.4273 -0.1781 0.1764 C.1 1 UNL111111111 -0.1207 7 C 2.7768 0.2546 0.4251 C.3 1 UNL111111111 -0.0290 8 C 3.7613 -0.8671 0.0497 C.3 1 UNL111111111 -0.4416 9 C 3.0783 1.5291 -0.3826 C.3 1 UNL111111111 -0.4413 10 H -4.2927 1.7040 -0.3557 H 1 UNL111111111 0.1433 11 H -5.5094 0.4785 0.0169 H 1 UNL111111111 0.1394 12 H -4.4013 1.0333 1.2761 H 1 UNL111111111 0.1432 13 H -3.7109 -1.2387 0.3951 H 1 UNL111111111 0.1340 14 H -3.6145 -0.5810 -1.2416 H 1 UNL111111111 0.1341 15 H -1.8194 1.0507 -0.4825 H 1 UNL111111111 0.1429 16 H -1.9175 0.3997 1.1549 H 1 UNL111111111 0.1431 17 H -1.2785 -1.9090 0.2763 H 1 UNL111111111 0.1578 18 H -1.1780 -1.2502 -1.3675 H 1 UNL111111111 0.1576 19 H 2.8992 0.4869 1.5196 H 1 UNL111111111 0.1484 20 H 3.6881 -1.1195 -1.0142 H 1 UNL111111111 0.1501 21 H 4.7946 -0.5704 0.2534 H 1 UNL111111111 0.1442 22 H 3.5533 -1.7805 0.6184 H 1 UNL111111111 0.1474 23 H 2.3949 2.3406 -0.1084 H 1 UNL111111111 0.1474 24 H 4.1017 1.8747 -0.2072 H 1 UNL111111111 0.1441 25 H 2.9636 1.3531 -1.4581 H 1 UNL111111111 0.1501 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 3 6 6 7 1 7 7 8 1 8 7 9 1 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 3 15 1 15 3 16 1 16 4 17 1 17 4 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1 22 9 23 1 23 9 24 1 24 9 25 1