@MOLECULE (4s)-4-methyl-5-nonanone 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.1176 0.4703 -0.0761 C.3 1 UNL111111111 -0.4389 2 C 3.8678 -0.1944 -0.6530 C.3 1 UNL111111111 -0.2532 3 C 2.6169 0.2523 0.1121 C.3 1 UNL111111111 -0.2494 4 C 1.3546 -0.3661 -0.4942 C.3 1 UNL111111111 -0.3908 5 C 0.1229 0.0688 0.2594 C.2 1 UNL111111111 0.4639 6 O 0.1654 0.8817 1.1464 O.2 1 UNL111111111 -0.4536 7 C -1.1851 -0.5849 -0.1650 C.3 1 UNL111111111 -0.2020 8 H -1.1458 -0.8418 -1.2498 H 1 UNL111111111 0.1485 9 C -1.3421 -1.8669 0.6562 C.3 1 UNL111111111 -0.4370 10 C -2.3401 0.3982 0.0768 C.3 1 UNL111111111 -0.2676 11 C -3.6415 -0.0788 -0.5774 C.3 1 UNL111111111 -0.2500 12 C -4.7540 0.9507 -0.3777 C.3 1 UNL111111111 -0.4396 13 H 5.2487 0.2255 0.9843 H 1 UNL111111111 0.1450 14 H 6.0209 0.1451 -0.6033 H 1 UNL111111111 0.1390 15 H 5.0639 1.5622 -0.1566 H 1 UNL111111111 0.1449 16 H 3.7692 0.0576 -1.7258 H 1 UNL111111111 0.1320 17 H 3.9697 -1.2949 -0.6072 H 1 UNL111111111 0.1314 18 H 2.6984 -0.0236 1.1819 H 1 UNL111111111 0.1492 19 H 2.5342 1.3575 0.1081 H 1 UNL111111111 0.1529 20 H 1.2580 -0.0722 -1.5590 H 1 UNL111111111 0.1644 21 H 1.4281 -1.4715 -0.4935 H 1 UNL111111111 0.1628 22 H -1.3700 -1.6504 1.7327 H 1 UNL111111111 0.1584 23 H -2.2771 -2.3827 0.4070 H 1 UNL111111111 0.1515 24 H -0.5215 -2.5703 0.4786 H 1 UNL111111111 0.1426 25 H -2.4852 0.5475 1.1651 H 1 UNL111111111 0.1565 26 H -2.0672 1.3987 -0.3142 H 1 UNL111111111 0.1458 27 H -3.4836 -0.2588 -1.6574 H 1 UNL111111111 0.1310 28 H -3.9494 -1.0511 -0.1483 H 1 UNL111111111 0.1333 29 H -5.6903 0.6189 -0.8394 H 1 UNL111111111 0.1392 30 H -4.9539 1.1228 0.6863 H 1 UNL111111111 0.1454 31 H -4.4912 1.9171 -0.8229 H 1 UNL111111111 0.1444 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 7 9 1 9 7 10 1 10 10 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 3 18 1 18 3 19 1 19 4 20 1 20 4 21 1 21 9 22 1 22 9 23 1 23 9 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