@MOLECULE 2-methyl-4-methylidyne-hexane 23 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.7019 -0.0529 0.2641 C.3 1 UNL111 -0.0512 2 C 1.9739 -1.2164 -0.6959 C.3 1 UNL111 -0.4545 3 C 2.9106 0.8922 0.2881 C.3 1 UNL111 -0.4587 4 C 0.4417 0.7282 -0.1606 C.3 1 UNL111 -0.2933 5 C -0.8470 0.0044 0.1211 C.1 1 UNL111 0.0022 6 C -0.9025 -1.1677 0.6722 C.1 1 UNL111 -0.2600 7 C -2.0841 0.7662 -0.2803 C.3 1 UNL111 -0.2522 8 C -3.3689 -0.0377 -0.0793 C.3 1 UNL111 -0.4311 9 H 1.5402 -0.4613 1.2917 H 1 UNL111 0.1370 10 H 2.8234 -1.8186 -0.3580 H 1 UNL111 0.1416 11 H 1.1038 -1.8804 -0.7681 H 1 UNL111 0.1509 12 H 2.1989 -0.8614 -1.7065 H 1 UNL111 0.1423 13 H 3.1179 1.3022 -0.7061 H 1 UNL111 0.1441 14 H 2.7510 1.7341 0.9695 H 1 UNL111 0.1411 15 H 3.8126 0.3671 0.6205 H 1 UNL111 0.1446 16 H 0.4227 1.7060 0.3648 H 1 UNL111 0.1483 17 H 0.5028 0.9678 -1.2418 H 1 UNL111 0.1505 18 H -0.9568 -2.0884 1.1034 H 1 UNL111 0.1721 19 H -2.1367 1.7066 0.3070 H 1 UNL111 0.1456 20 H -1.9983 1.0728 -1.3434 H 1 UNL111 0.1447 21 H -3.3369 -0.9839 -0.6331 H 1 UNL111 0.1488 22 H -3.5211 -0.2858 0.9782 H 1 UNL111 0.1481 23 H -4.2462 0.5209 -0.4214 H 1 UNL111 0.1390 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 3 6 5 7 1 7 7 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 8 21 1 21 8 22 1 22 8 23 1