@MOLECULE 2,2,6,6-tetramethyl-3-heptanone 34 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.6590 -0.7431 -0.0030 C.3 1 UNL111 -0.4461 2 C 2.4885 0.2456 -0.0000 C.3 1 UNL111 0.0126 3 C 2.5456 1.1121 1.2632 C.3 1 UNL111 -0.4562 4 C 2.5455 1.1197 -1.2579 C.3 1 UNL111 -0.4561 5 C 1.1719 -0.5426 -0.0010 C.2 1 UNL111 0.4515 6 O 1.1740 -1.7473 -0.0015 O.2 1 UNL111 -0.4587 7 C -0.1144 0.2445 -0.0008 C.3 1 UNL111 -0.3832 8 C -1.3288 -0.6860 -0.0021 C.3 1 UNL111 -0.2783 9 C -2.6785 0.0649 -0.0001 C.3 1 UNL111 0.1291 10 C -2.8154 0.9453 -1.2525 C.3 1 UNL111 -0.4659 11 C -3.8048 -0.9857 -0.0044 C.3 1 UNL111 -0.4692 12 C -2.8154 0.9346 1.2596 C.3 1 UNL111 -0.4659 13 H 3.6230 -1.4031 0.8736 H 1 UNL111 0.1574 14 H 3.6256 -1.3964 -0.8845 H 1 UNL111 0.1573 15 H 4.6241 -0.2292 0.0002 H 1 UNL111 0.1418 16 H 3.5215 1.6038 1.3549 H 1 UNL111 0.1534 17 H 1.7877 1.9022 1.2580 H 1 UNL111 0.1447 18 H 2.4016 0.5105 2.1688 H 1 UNL111 0.1520 19 H 2.4035 0.5237 -2.1673 H 1 UNL111 0.1520 20 H 1.7863 1.9084 -1.2484 H 1 UNL111 0.1446 21 H 3.5207 1.6140 -1.3458 H 1 UNL111 0.1534 22 H -0.1447 0.9119 0.8834 H 1 UNL111 0.1660 23 H -0.1440 0.9118 -0.8850 H 1 UNL111 0.1660 24 H -1.2770 -1.3591 -0.8811 H 1 UNL111 0.1522 25 H -1.2758 -1.3621 0.8750 H 1 UNL111 0.1523 26 H -2.6403 0.3664 -2.1652 H 1 UNL111 0.1460 27 H -3.8191 1.3774 -1.3241 H 1 UNL111 0.1430 28 H -2.1065 1.7783 -1.2435 H 1 UNL111 0.1399 29 H -3.7497 -1.6341 0.8759 H 1 UNL111 0.1462 30 H -4.7912 -0.5114 -0.0017 H 1 UNL111 0.1431 31 H -3.7507 -1.6260 -0.8909 H 1 UNL111 0.1462 32 H -2.1052 1.7664 1.2571 H 1 UNL111 0.1399 33 H -3.8188 1.3663 1.3347 H 1 UNL111 0.1430 34 H -2.6406 0.3483 2.1678 H 1 UNL111 0.1460 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 7 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 3 16 1 16 3 17 1 17 3 18 1 18 4 19 1 19 4 20 1 20 4 21 1 21 7 22 1 22 7 23 1 23 8 24 1 24 8 25 1 25 10 26 1 26 10 27 1 27 10 28 1 28 11 29 1 29 11 30 1 30 11 31 1 31 12 32 1 32 12 33 1 33 12 34 1