@MOLECULE 2,6,6-trimethylhept-3-yne 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.6919 0.0559 -0.4093 C.3 1 UNL11111111 -0.0253 2 C -3.6983 -0.9764 0.1268 C.3 1 UNL11111111 -0.4410 3 C -2.9923 1.4518 0.1654 C.3 1 UNL11111111 -0.4417 4 C -1.3496 -0.3320 -0.0660 C.1 1 UNL11111111 -0.1381 5 C -0.2135 -0.6432 0.2184 C.1 1 UNL11111111 -0.0895 6 C 1.1373 -0.9923 0.5433 C.3 1 UNL11111111 -0.2697 7 C 2.1553 0.0474 -0.0102 C.3 1 UNL11111111 0.1459 8 C 1.8700 1.4263 0.6007 C.3 1 UNL11111111 -0.4669 9 C 3.5729 -0.4026 0.3786 C.3 1 UNL11111111 -0.4708 10 C 2.0408 0.1182 -1.5391 C.3 1 UNL11111111 -0.4666 11 H -2.7904 0.1019 -1.5296 H 1 UNL11111111 0.1470 12 H -4.7238 -0.7055 -0.1425 H 1 UNL11111111 0.1432 13 H -3.4940 -1.9735 -0.2791 H 1 UNL11111111 0.1471 14 H -3.6466 -1.0501 1.2187 H 1 UNL11111111 0.1498 15 H -4.0027 1.7792 -0.0972 H 1 UNL11111111 0.1439 16 H -2.9114 1.4556 1.2582 H 1 UNL11111111 0.1500 17 H -2.2851 2.1954 -0.2184 H 1 UNL11111111 0.1461 18 H 1.2629 -1.0765 1.6474 H 1 UNL11111111 0.1593 19 H 1.3866 -2.0008 0.1397 H 1 UNL11111111 0.1595 20 H 1.9512 1.4065 1.6921 H 1 UNL11111111 0.1444 21 H 2.5681 2.1817 0.2274 H 1 UNL11111111 0.1441 22 H 0.8554 1.7633 0.3555 H 1 UNL11111111 0.1529 23 H 3.8122 -1.3853 -0.0396 H 1 UNL11111111 0.1440 24 H 4.3243 0.3026 0.0072 H 1 UNL11111111 0.1472 25 H 3.6909 -0.4638 1.4650 H 1 UNL11111111 0.1442 26 H 1.0306 0.4169 -1.8449 H 1 UNL11111111 0.1532 27 H 2.7422 0.8453 -1.9591 H 1 UNL11111111 0.1439 28 H 2.2477 -0.8516 -2.0025 H 1 UNL11111111 0.1442 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 3 5 5 6 1 6 6 7 1 7 7 8 1 8 7 9 1 9 7 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 2 14 1 14 3 15 1 15 3 16 1 16 3 17 1 17 6 18 1 18 6 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 25 10 26 1 26 10 27 1 27 10 28 1