@MOLECULE 6-methyl-1-heptyne 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.0055 -0.1155 0.3607 C.3 1 UNL111111111 -0.0565 2 C 2.2046 -1.4802 -0.3089 C.3 1 UNL111111111 -0.4535 3 C 3.2622 0.7443 0.1681 C.3 1 UNL111111111 -0.4581 4 C 0.7827 0.6182 -0.2243 C.3 1 UNL111111111 -0.2906 5 C -0.5304 -0.0444 0.2049 C.3 1 UNL111111111 -0.2576 6 C -1.7384 0.7336 -0.3526 C.3 1 UNL111111111 -0.2505 7 C -2.9648 0.0627 -0.0322 C.1 1 UNL111111111 -0.0523 8 C -3.9973 -0.5086 0.2374 C.1 1 UNL111111111 -0.2432 9 H 1.8430 -0.2710 1.4545 H 1 UNL111111111 0.1299 10 H 2.3452 -1.3799 -1.3904 H 1 UNL111111111 0.1445 11 H 3.0859 -1.9928 0.0917 H 1 UNL111111111 0.1419 12 H 1.3429 -2.1368 -0.1476 H 1 UNL111111111 0.1434 13 H 3.4561 0.9384 -0.8921 H 1 UNL111111111 0.1444 14 H 3.1672 1.7119 0.6715 H 1 UNL111111111 0.1413 15 H 4.1482 0.2472 0.5775 H 1 UNL111111111 0.1433 16 H 0.7933 1.6744 0.1057 H 1 UNL111111111 0.1378 17 H 0.8551 0.6458 -1.3271 H 1 UNL111111111 0.1401 18 H -0.5660 -1.0920 -0.1500 H 1 UNL111111111 0.1456 19 H -0.5940 -0.0965 1.3081 H 1 UNL111111111 0.1431 20 H -1.7390 1.7719 0.0543 H 1 UNL111111111 0.1612 21 H -1.6341 0.8509 -1.4571 H 1 UNL111111111 0.1618 22 H -4.8733 -0.9917 0.4669 H 1 UNL111111111 0.1841 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 3 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 5 18 1 18 5 19 1 19 6 20 1 20 6 21 1 21 8 22 1