@MOLECULE 2,2-dimethyloct-4-yne 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.9243 -0.1294 0.0003 C.3 1 UNL11111111 -0.4415 2 C 3.5359 0.5067 0.0010 C.3 1 UNL11111111 -0.2361 3 C 2.4397 -0.5771 -0.0013 C.3 1 UNL11111111 -0.2325 4 C 1.1326 0.0104 -0.0011 C.1 1 UNL11111111 -0.1276 5 C 0.0230 0.4980 -0.0003 C.1 1 UNL11111111 -0.0913 6 C -1.2949 1.0593 0.0018 C.3 1 UNL11111111 -0.2679 7 C -2.3981 -0.0386 0.0005 C.3 1 UNL11111111 0.1449 8 C -2.2633 -0.9115 1.2558 C.3 1 UNL11111111 -0.4667 9 C -3.7713 0.6524 0.0002 C.3 1 UNL11111111 -0.4713 10 C -2.2630 -0.9079 -1.2571 C.3 1 UNL11111111 -0.4667 11 H 5.0777 -0.7618 0.8820 H 1 UNL11111111 0.1429 12 H 5.0802 -0.7544 -0.8862 H 1 UNL11111111 0.1429 13 H 5.7100 0.6346 0.0046 H 1 UNL11111111 0.1423 14 H 3.4125 1.1609 0.8848 H 1 UNL11111111 0.1399 15 H 3.4133 1.1639 -0.8806 H 1 UNL11111111 0.1399 16 H 2.5702 -1.2400 -0.8884 H 1 UNL11111111 0.1561 17 H 2.5688 -1.2426 0.8840 H 1 UNL11111111 0.1561 18 H -1.4352 1.7179 0.8899 H 1 UNL11111111 0.1589 19 H -1.4372 1.7228 -0.8824 H 1 UNL11111111 0.1589 20 H -2.3659 -0.3189 2.1702 H 1 UNL11111111 0.1442 21 H -3.0247 -1.6970 1.2798 H 1 UNL11111111 0.1439 22 H -1.2817 -1.3996 1.2921 H 1 UNL11111111 0.1533 23 H -3.9041 1.2815 -0.8855 H 1 UNL11111111 0.1442 24 H -4.5814 -0.0849 0.0020 H 1 UNL11111111 0.1475 25 H -3.9039 1.2854 0.8832 H 1 UNL11111111 0.1442 26 H -1.2819 -1.3968 -1.2947 H 1 UNL11111111 0.1533 27 H -3.0248 -1.6930 -1.2838 H 1 UNL11111111 0.1439 28 H -2.3649 -0.3126 -2.1701 H 1 UNL11111111 0.1442 @BOND 1 1 2 1 2 2 3 1 3 3 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 1 12 1 12 1 13 1 13 2 14 1 14 2 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