@MOLECULE (5S)-3,3,5-trimethylheptan-4-one 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.5813 1.1477 -0.0030 C.3 1 UNL11111111 -0.4368 2 C 2.3601 0.5330 -0.6826 C.3 1 UNL11111111 -0.2470 3 C 1.4376 -0.1685 0.3303 C.3 1 UNL11111111 -0.1936 4 H 1.2993 0.4945 1.2158 H 1 UNL11111111 0.1489 5 C 2.0017 -1.5130 0.7923 C.3 1 UNL11111111 -0.4357 6 C 0.1092 -0.4336 -0.3633 C.2 1 UNL11111111 0.4365 7 O 0.0682 -1.0994 -1.3672 O.2 1 UNL11111111 -0.4635 8 C -1.1711 0.1645 0.2346 C.3 1 UNL11111111 -0.0072 9 C -1.3549 -0.4252 1.6365 C.3 1 UNL11111111 -0.4539 10 C -1.0115 1.6867 0.2964 C.3 1 UNL11111111 -0.4548 11 C -2.3468 -0.2241 -0.6872 C.3 1 UNL11111111 -0.2574 12 C -3.7015 0.3089 -0.2278 C.3 1 UNL11111111 -0.4349 13 H 3.2945 1.8976 0.7421 H 1 UNL11111111 0.1399 14 H 4.1834 0.3876 0.5078 H 1 UNL11111111 0.1442 15 H 4.2317 1.6421 -0.7339 H 1 UNL11111111 0.1430 16 H 1.7960 1.3211 -1.2193 H 1 UNL11111111 0.1366 17 H 2.6730 -0.1892 -1.4634 H 1 UNL11111111 0.1550 18 H 1.3475 -1.9927 1.5288 H 1 UNL11111111 0.1422 19 H 2.1122 -2.2081 -0.0524 H 1 UNL11111111 0.1632 20 H 2.9889 -1.3932 1.2519 H 1 UNL11111111 0.1481 21 H -0.4974 -0.2208 2.2865 H 1 UNL11111111 0.1452 22 H -2.2380 -0.0008 2.1290 H 1 UNL11111111 0.1551 23 H -1.4944 -1.5124 1.5969 H 1 UNL11111111 0.1521 24 H -0.8740 2.1152 -0.7034 H 1 UNL11111111 0.1512 25 H -1.9017 2.1567 0.7321 H 1 UNL11111111 0.1560 26 H -0.1576 1.9907 0.9108 H 1 UNL11111111 0.1451 27 H -2.1333 0.1326 -1.7158 H 1 UNL11111111 0.1498 28 H -2.3883 -1.3294 -0.7739 H 1 UNL11111111 0.1504 29 H -3.9562 -0.0406 0.7782 H 1 UNL11111111 0.1406 30 H -3.7261 1.4037 -0.2180 H 1 UNL11111111 0.1403 31 H -4.4990 -0.0287 -0.9008 H 1 UNL11111111 0.1415 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 3 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 1 13 1 13 1 14 1 14 1 15 1 15 2 16 1 16 2 17 1 17 5 18 1 18 5 19 1 19 5 20 1 20 9 21 1 21 9 22 1 22 9 23 1 23 10 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 12 29 1 29 12 30 1 30 12 31 1