@MOLECULE 2,6,6-trimethyloct-4-yne 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.9740 0.1698 -0.3387 C.3 1 UNL11111111 -0.0430 2 C -4.4687 -0.1487 -0.2267 C.3 1 UNL11111111 -0.4599 3 C -2.6964 1.5999 0.1344 C.3 1 UNL11111111 -0.4533 4 C -2.1642 -0.8469 0.5044 C.3 1 UNL11111111 -0.2553 5 C -0.7554 -0.6826 0.3025 C.1 1 UNL11111111 -0.0968 6 C 0.4344 -0.5344 0.1282 C.1 1 UNL11111111 -0.1428 7 C 1.8536 -0.3600 -0.0865 C.3 1 UNL11111111 0.1379 8 C 2.6136 -1.3960 0.7634 C.3 1 UNL11111111 -0.4503 9 C 2.1530 -0.5898 -1.5806 C.3 1 UNL11111111 -0.4503 10 C 2.2263 1.0862 0.3384 C.3 1 UNL11111111 -0.2648 11 C 3.7018 1.4237 0.1391 C.3 1 UNL11111111 -0.4329 12 H -2.6591 0.0740 -1.4060 H 1 UNL11111111 0.1351 13 H -5.0673 0.5562 -0.8142 H 1 UNL11111111 0.1452 14 H -4.6945 -1.1552 -0.5944 H 1 UNL11111111 0.1422 15 H -4.8181 -0.0871 0.8094 H 1 UNL11111111 0.1450 16 H -3.2343 2.3324 -0.4758 H 1 UNL11111111 0.1412 17 H -3.0001 1.7465 1.1760 H 1 UNL11111111 0.1441 18 H -1.6267 1.8352 0.0694 H 1 UNL11111111 0.1512 19 H -2.4241 -0.7297 1.5817 H 1 UNL11111111 0.1601 20 H -2.4767 -1.8833 0.2376 H 1 UNL11111111 0.1573 21 H 2.2622 -2.4119 0.5513 H 1 UNL11111111 0.1482 22 H 3.6879 -1.3660 0.5592 H 1 UNL11111111 0.1466 23 H 2.4679 -1.2127 1.8332 H 1 UNL11111111 0.1479 24 H 1.6604 0.1665 -2.2007 H 1 UNL11111111 0.1481 25 H 3.2270 -0.5467 -1.7841 H 1 UNL11111111 0.1466 26 H 1.7916 -1.5718 -1.9059 H 1 UNL11111111 0.1483 27 H 1.5998 1.7985 -0.2328 H 1 UNL11111111 0.1395 28 H 1.9502 1.2284 1.4014 H 1 UNL11111111 0.1401 29 H 3.9159 2.4476 0.4672 H 1 UNL11111111 0.1391 30 H 4.3510 0.7535 0.7130 H 1 UNL11111111 0.1429 31 H 3.9959 1.3493 -0.9137 H 1 UNL11111111 0.1430 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 3 6 6 7 1 7 7 8 1 8 7 9 1 9 7 10 1 10 10 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 2 15 1 15 3 16 1 16 3 17 1 17 3 18 1 18 4 19 1 19 4 20 1 20 8 21 1 21 8 22 1 22 8 23 1 23 9 24 1 24 9 25 1 25 9 26 1 26 10 27 1 27 10 28 1 28 11 29 1 29 11 30 1 30 11 31 1