@MOLECULE 5,5-dimethyl-2-hexyne 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.5716 -0.3017 -0.0011 C.3 1 UNL111111111 -0.3927 2 C 2.2299 0.1903 0.0021 C.1 1 UNL111111111 -0.1079 3 C 1.0914 0.6060 0.0022 C.1 1 UNL111111111 -0.0976 4 C -0.2567 1.0905 0.0012 C.3 1 UNL111111111 -0.2682 5 C -1.3001 -0.0639 -0.0003 C.3 1 UNL111111111 0.1447 6 C -1.1205 -0.9286 1.2548 C.3 1 UNL111111111 -0.4670 7 C -2.7092 0.5520 0.0001 C.3 1 UNL111111111 -0.4701 8 C -1.1177 -0.9242 -1.2578 C.3 1 UNL111111111 -0.4671 9 H 4.3115 0.5194 0.0028 H 1 UNL111111111 0.1638 10 H 3.7829 -0.9298 0.8834 H 1 UNL111111111 0.1629 11 H 3.7802 -0.9198 -0.8934 H 1 UNL111111111 0.1629 12 H -0.4345 1.7426 0.8875 H 1 UNL111111111 0.1589 13 H -0.4331 1.7429 -0.8855 H 1 UNL111111111 0.1590 14 H -1.2413 -0.3393 2.1691 H 1 UNL111111111 0.1444 15 H -1.8487 -1.7450 1.2845 H 1 UNL111111111 0.1445 16 H -0.1199 -1.3766 1.2857 H 1 UNL111111111 0.1526 17 H -2.8762 1.1761 -0.8834 H 1 UNL111111111 0.1441 18 H -3.4784 -0.2280 -0.0006 H 1 UNL111111111 0.1473 19 H -2.8752 1.1739 0.8855 H 1 UNL111111111 0.1441 20 H -0.1170 -1.3724 -1.2864 H 1 UNL111111111 0.1526 21 H -1.8466 -1.7395 -1.2935 H 1 UNL111111111 0.1445 22 H -1.2344 -0.3311 -2.1701 H 1 UNL111111111 0.1444 @BOND 1 1 2 1 2 2 3 3 3 3 4 1 4 4 5 1 5 5 6 1 6 5 7 1 7 5 8 1 8 1 9 1 9 1 10 1 10 1 11 1 11 4 12 1 12 4 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1