@MOLECULE 2,2,5-trimethyloct-4-yne 32 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.8667 1.0837 -1.2484 C.3 1 UNL111 -0.4656 2 C -2.3072 0.3083 0.0003 C.3 1 UNL111 0.1473 3 C -1.8769 1.0617 1.2655 C.3 1 UNL111 -0.4656 4 C -3.8361 0.1488 -0.0071 C.3 1 UNL111 -0.4718 5 C -1.6669 -1.1152 -0.0088 C.3 1 UNL111 -0.2682 6 C -0.2499 -1.0712 -0.0043 C.1 1 UNL111 -0.1596 7 C 1.0489 -0.9872 -0.0012 C.1 1 UNL111 -0.0163 8 C 1.8827 -2.2295 -0.0010 C.3 1 UNL111 -0.4239 9 C 1.7192 0.3607 0.0018 C.3 1 UNL111 -0.2674 10 C 3.2522 0.3166 0.0068 C.3 1 UNL111 -0.2413 11 C 3.8243 1.7354 -0.0046 C.3 1 UNL111 -0.4411 12 H -0.7761 1.1958 -1.2786 H 1 UNL111 0.1505 13 H -2.1645 0.5678 -2.1668 H 1 UNL111 0.1448 14 H -2.3045 2.0864 -1.2711 H 1 UNL111 0.1441 15 H -2.3155 2.0637 1.3022 H 1 UNL111 0.1441 16 H -2.1823 0.5297 2.1722 H 1 UNL111 0.1448 17 H -0.7868 1.1733 1.3068 H 1 UNL111 0.1505 18 H -4.1798 -0.3868 -0.8976 H 1 UNL111 0.1440 19 H -4.1877 -0.4033 0.8702 H 1 UNL111 0.1440 20 H -4.3327 1.1248 0.0001 H 1 UNL111 0.1469 21 H -2.0440 -1.6847 0.8740 H 1 UNL111 0.1588 22 H -2.0386 -1.6700 -0.9028 H 1 UNL111 0.1588 23 H 2.5281 -2.2741 -0.8886 H 1 UNL111 0.1517 24 H 2.5248 -2.2743 0.8889 H 1 UNL111 0.1517 25 H 1.2650 -3.1384 -0.0025 H 1 UNL111 0.1508 26 H 1.3746 0.9361 -0.8840 H 1 UNL111 0.1459 27 H 1.3689 0.9369 0.8850 H 1 UNL111 0.1459 28 H 3.6150 -0.2298 0.8975 H 1 UNL111 0.1359 29 H 3.6205 -0.2458 -0.8716 H 1 UNL111 0.1360 30 H 3.4984 2.2925 -0.8900 H 1 UNL111 0.1426 31 H 3.5079 2.3022 0.8780 H 1 UNL111 0.1425 32 H 4.9195 1.7202 -0.0104 H 1 UNL111 0.1395 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 3 7 7 8 1 8 7 9 1 9 9 10 1 10 10 11 1 11 1 12 1 12 1 13 1 13 1 14 1 14 3 15 1 15 3 16 1 16 3 17 1 17 4 18 1 18 4 19 1 19 4 20 1 20 5 21 1 21 5 22 1 22 8 23 1 23 8 24 1 24 8 25 1 25 9 26 1 26 9 27 1 27 10 28 1 28 10 29 1 29 11 30 1 30 11 31 1 31 11 32 1