@MOLECULE 3,7-dimethyl-4-octanone 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.3153 0.8636 -0.5267 C.3 1 UNL11111111 -0.4390 2 C 3.0820 -0.0144 -0.7259 C.3 1 UNL11111111 -0.2459 3 C 2.0006 0.2671 0.3300 C.3 1 UNL11111111 -0.1987 4 H 1.8684 1.3702 0.4290 H 1 UNL11111111 0.1491 5 C 2.3657 -0.3259 1.6928 C.3 1 UNL11111111 -0.4368 6 C 0.6925 -0.3759 -0.1103 C.2 1 UNL11111111 0.4619 7 O 0.6765 -1.3783 -0.7777 O.2 1 UNL11111111 -0.4559 8 C -0.5728 0.3074 0.3440 C.3 1 UNL11111111 -0.3882 9 C -1.8091 -0.4221 -0.1882 C.3 1 UNL11111111 -0.2658 10 C -3.1158 0.2122 0.3198 C.3 1 UNL11111111 -0.0611 11 C -3.3468 1.5883 -0.3162 C.3 1 UNL11111111 -0.4536 12 C -4.2947 -0.7140 -0.0077 C.3 1 UNL11111111 -0.4565 13 H 4.0657 1.9294 -0.5729 H 1 UNL11111111 0.1402 14 H 4.7922 0.6770 0.4418 H 1 UNL11111111 0.1420 15 H 5.0656 0.6686 -1.3019 H 1 UNL11111111 0.1434 16 H 2.6631 0.1485 -1.7393 H 1 UNL11111111 0.1438 17 H 3.3601 -1.0870 -0.7010 H 1 UNL11111111 0.1531 18 H 2.4750 -1.4172 1.6380 H 1 UNL11111111 0.1573 19 H 3.3205 0.0762 2.0527 H 1 UNL11111111 0.1518 20 H 1.6090 -0.1034 2.4525 H 1 UNL11111111 0.1417 21 H -0.5965 0.3501 1.4510 H 1 UNL11111111 0.1640 22 H -0.5728 1.3623 0.0038 H 1 UNL11111111 0.1642 23 H -1.7926 -0.4360 -1.2953 H 1 UNL11111111 0.1520 24 H -1.7637 -1.4890 0.1101 H 1 UNL11111111 0.1526 25 H -3.0539 0.3323 1.4280 H 1 UNL11111111 0.1262 26 H -2.5491 2.2911 -0.0577 H 1 UNL11111111 0.1382 27 H -3.3885 1.5216 -1.4090 H 1 UNL11111111 0.1466 28 H -4.2919 2.0266 0.0214 H 1 UNL11111111 0.1405 29 H -4.1712 -1.6982 0.4568 H 1 UNL11111111 0.1439 30 H -5.2402 -0.2963 0.3532 H 1 UNL11111111 0.1416 31 H -4.3943 -0.8688 -1.0877 H 1 UNL11111111 0.1473 @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 9 10 1 10 10 11 1 11 10 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 8 21 1 21 8 22 1 22 9 23 1 23 9 24 1 24 10 25 1 25 11 26 1 26 11 27 1 27 11 28 1 28 12 29 1 29 12 30 1 30 12 31 1