@MOLECULE 2,2,5-trimethyl-4-heptanone 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.0929 0.3941 0.6754 C.3 1 UNL11111111 -0.4394 2 C 2.7687 0.6893 -0.0251 C.3 1 UNL11111111 -0.2442 3 C 1.7124 -0.3881 0.2681 C.3 1 UNL11111111 -0.2036 4 H 1.7282 -0.6264 1.3570 H 1 UNL11111111 0.1488 5 C 1.9687 -1.6631 -0.5383 C.3 1 UNL11111111 -0.4363 6 C 0.3355 0.1374 -0.1299 C.2 1 UNL11111111 0.4743 7 O 0.2178 0.9365 -1.0226 O.2 1 UNL11111111 -0.4624 8 C -0.8164 -0.4126 0.6690 C.3 1 UNL11111111 -0.4197 9 C -2.2223 -0.0161 0.1610 C.3 1 UNL11111111 0.1614 10 C -2.4228 -0.4850 -1.2859 C.3 1 UNL11111111 -0.4723 11 C -3.2626 -0.7091 1.0638 C.3 1 UNL11111111 -0.4747 12 C -2.4129 1.5031 0.2548 C.3 1 UNL11111111 -0.4717 13 H 3.9775 0.3692 1.7643 H 1 UNL11111111 0.1401 14 H 4.5093 -0.5702 0.3641 H 1 UNL11111111 0.1416 15 H 4.8402 1.1618 0.4425 H 1 UNL11111111 0.1429 16 H 2.3889 1.6816 0.2908 H 1 UNL11111111 0.1440 17 H 2.9194 0.7770 -1.1193 H 1 UNL11111111 0.1523 18 H 2.9731 -2.0572 -0.3398 H 1 UNL11111111 0.1525 19 H 1.2509 -2.4535 -0.2950 H 1 UNL11111111 0.1409 20 H 1.9036 -1.4729 -1.6181 H 1 UNL11111111 0.1570 21 H -0.7408 -1.5187 0.6986 H 1 UNL11111111 0.1648 22 H -0.7066 -0.0788 1.7221 H 1 UNL11111111 0.1666 23 H -2.2546 -1.5598 -1.3931 H 1 UNL11111111 0.1386 24 H -3.4377 -0.2694 -1.6351 H 1 UNL11111111 0.1449 25 H -1.7316 0.0298 -1.9677 H 1 UNL11111111 0.1683 26 H -3.1633 -0.3941 2.1068 H 1 UNL11111111 0.1420 27 H -4.2814 -0.4632 0.7454 H 1 UNL11111111 0.1480 28 H -3.1646 -1.7979 1.0294 H 1 UNL11111111 0.1414 29 H -1.7231 2.0292 -0.4204 H 1 UNL11111111 0.1712 30 H -3.4281 1.7959 -0.0298 H 1 UNL11111111 0.1435 31 H -2.2311 1.8735 1.2674 H 1 UNL11111111 0.1391 @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 9 11 1 11 9 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 10 23 1 23 10 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