@MOLECULE 2,2,5-trimethyl-4-octanone 34 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.9494 -0.3758 -1.2356 C.3 1 UNL11111111 -0.4724 2 C -2.6475 0.1341 0.1792 C.3 1 UNL11111111 0.1604 3 C -2.6496 1.6678 0.1987 C.3 1 UNL11111111 -0.4719 4 C -3.7351 -0.3821 1.1427 C.3 1 UNL11111111 -0.4747 5 C -1.2852 -0.4084 0.6706 C.3 1 UNL11111111 -0.4188 6 C -0.0972 -0.0226 -0.1704 C.2 1 UNL11111111 0.4757 7 O -0.1548 0.7051 -1.1276 O.2 1 UNL11111111 -0.4613 8 C 1.2343 -0.6257 0.2710 C.3 1 UNL11111111 -0.2060 9 H 1.2421 -0.7563 1.3783 H 1 UNL11111111 0.1481 10 C 1.3692 -1.9919 -0.4049 C.3 1 UNL11111111 -0.4368 11 C 2.3726 0.3233 -0.1333 C.3 1 UNL11111111 -0.2657 12 C 3.6927 -0.0414 0.5552 C.3 1 UNL11111111 -0.2505 13 C 4.7905 0.9527 0.1743 C.3 1 UNL11111111 -0.4398 14 H -2.2214 0.0146 -1.9603 H 1 UNL11111111 0.1692 15 H -2.9180 -1.4671 -1.2900 H 1 UNL11111111 0.1385 16 H -3.9400 -0.0528 -1.5711 H 1 UNL11111111 0.1448 17 H -3.6254 2.0675 -0.0943 H 1 UNL11111111 0.1440 18 H -2.4112 2.0629 1.1898 H 1 UNL11111111 0.1390 19 H -1.9106 2.0727 -0.5074 H 1 UNL11111111 0.1706 20 H -3.7760 -1.4751 1.1543 H 1 UNL11111111 0.1414 21 H -3.5602 -0.0402 2.1669 H 1 UNL11111111 0.1418 22 H -4.7253 -0.0221 0.8434 H 1 UNL11111111 0.1481 23 H -1.1130 -0.0591 1.7098 H 1 UNL11111111 0.1659 24 H -1.3370 -1.5150 0.7331 H 1 UNL11111111 0.1654 25 H 2.3361 -2.4526 -0.1695 H 1 UNL11111111 0.1521 26 H 0.5870 -2.6875 -0.0835 H 1 UNL11111111 0.1416 27 H 1.3116 -1.9044 -1.4980 H 1 UNL11111111 0.1575 28 H 2.4951 0.3148 -1.2343 H 1 UNL11111111 0.1553 29 H 2.0957 1.3674 0.1137 H 1 UNL11111111 0.1466 30 H 3.5605 -0.0545 1.6534 H 1 UNL11111111 0.1309 31 H 4.0000 -1.0664 0.2742 H 1 UNL11111111 0.1326 32 H 5.7407 0.6988 0.6560 H 1 UNL11111111 0.1391 33 H 4.9621 0.9646 -0.9082 H 1 UNL11111111 0.1451 34 H 4.5300 1.9734 0.4764 H 1 UNL11111111 0.1444 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 8 10 1 10 8 11 1 11 11 12 1 12 12 13 1 13 1 14 1 14 1 15 1 15 1 16 1 16 3 17 1 17 3 18 1 18 3 19 1 19 4 20 1 20 4 21 1 21 4 22 1 22 5 23 1 23 5 24 1 24 10 25 1 25 10 26 1 26 10 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 13 32 1 32 13 33 1 33 13 34 1