@MOLECULE 4-methyloct-4-yne 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.1612 0.9066 0.0040 C.3 1 UNL111 -0.4413 2 C 2.6369 0.8259 -0.0037 C.3 1 UNL111 -0.2326 3 C 2.1702 -0.6488 -0.0005 C.3 1 UNL111 -0.2368 4 C 0.7541 -0.7281 -0.0006 C.1 1 UNL111 -0.1759 5 C -0.5456 -0.7918 -0.0008 C.1 1 UNL111 -0.0052 6 C -1.2327 -2.1213 0.0043 C.3 1 UNL111 -0.4260 7 C -1.3648 0.4711 -0.0043 C.3 1 UNL111 -0.2683 8 C -2.8825 0.2479 -0.0069 C.3 1 UNL111 -0.2418 9 C -3.6212 1.5873 0.0069 C.3 1 UNL111 -0.4413 10 H 4.5024 1.9481 0.0023 H 1 UNL111 0.1422 11 H 4.5858 0.4245 0.8917 H 1 UNL111 0.1429 12 H 4.5949 0.4185 -0.8761 H 1 UNL111 0.1429 13 H 2.2183 1.3501 0.8755 H 1 UNL111 0.1389 14 H 2.2277 1.3440 -0.8910 H 1 UNL111 0.1389 15 H 2.5982 -1.1742 -0.8873 H 1 UNL111 0.1572 16 H 2.5982 -1.1695 0.8893 H 1 UNL111 0.1573 17 H -1.8670 -2.2359 0.8936 H 1 UNL111 0.1526 18 H -1.8674 -2.2427 -0.8838 H 1 UNL111 0.1527 19 H -0.5162 -2.9542 0.0074 H 1 UNL111 0.1512 20 H -1.0861 1.0837 0.8795 H 1 UNL111 0.1479 21 H -1.0829 1.0823 -0.8879 H 1 UNL111 0.1479 22 H -3.1800 -0.3370 -0.8975 H 1 UNL111 0.1356 23 H -3.1803 -0.3544 0.8719 H 1 UNL111 0.1357 24 H -4.7067 1.4401 0.0137 H 1 UNL111 0.1400 25 H -3.3640 2.1785 0.8928 H 1 UNL111 0.1427 26 H -3.3762 2.1895 -0.8750 H 1 UNL111 0.1426 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 3 5 5 6 1 6 5 7 1 7 7 8 1 8 8 9 1 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 3 15 1 15 3 16 1 16 6 17 1 17 6 18 1 18 6 19 1 19 7 20 1 20 7 21 1 21 8 22 1 22 8 23 1 23 9 24 1 24 9 25 1 25 9 26 1