@MOLECULE 4,4-dimethylpentanoyl heptanoate 43 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C -5.4884 1.2508 -1.1652 C.3 1 UNL11111111 -0.4677 2 C -5.2437 0.3465 0.0519 C.3 1 UNL11111111 0.1347 3 C -5.1822 1.1980 1.3287 C.3 1 UNL11111111 -0.4673 4 C -6.4085 -0.6538 0.1770 C.3 1 UNL11111111 -0.4692 5 C -3.9433 -0.4695 -0.1262 C.3 1 UNL11111111 -0.2851 6 C -2.6912 0.3989 -0.2722 C.3 1 UNL11111111 -0.3468 7 C -1.4914 -0.4830 -0.4150 C.2 1 UNL11111111 0.6415 8 O -1.4089 -1.5925 -0.8478 O.2 1 UNL11111111 -0.4344 9 O -0.3710 0.2289 -0.0319 O.3 1 UNL11111111 -0.5654 10 C 0.7868 -0.3976 0.3820 C.2 1 UNL11111111 0.6422 11 O 0.7707 -1.4907 0.8620 O.2 1 UNL11111111 -0.4349 12 C 1.9345 0.5453 0.2016 C.3 1 UNL11111111 -0.3509 13 C 3.2509 -0.2373 0.2333 C.3 1 UNL11111111 -0.2560 14 C 4.4470 0.7051 0.0641 C.3 1 UNL11111111 -0.2720 15 C 5.7535 -0.0979 0.0172 C.3 1 UNL11111111 -0.2694 16 C 6.9580 0.8276 -0.1972 C.3 1 UNL11111111 -0.2549 17 C 8.2559 0.0220 -0.2606 C.3 1 UNL11111111 -0.4395 18 H -4.7411 2.0467 -1.2381 H 1 UNL11111111 0.1417 19 H -5.4614 0.6794 -2.0993 H 1 UNL11111111 0.1477 20 H -6.4693 1.7352 -1.1067 H 1 UNL11111111 0.1450 21 H -6.1375 1.7012 1.5137 H 1 UNL11111111 0.1448 22 H -4.9605 0.5839 2.2080 H 1 UNL11111111 0.1480 23 H -4.4161 1.9762 1.2645 H 1 UNL11111111 0.1420 24 H -6.4969 -1.2813 -0.7160 H 1 UNL11111111 0.1471 25 H -6.2759 -1.3188 1.0370 H 1 UNL11111111 0.1474 26 H -7.3640 -0.1366 0.3085 H 1 UNL11111111 0.1439 27 H -3.8223 -1.1565 0.7357 H 1 UNL11111111 0.1527 28 H -4.0419 -1.1300 -1.0124 H 1 UNL11111111 0.1583 29 H -2.7676 1.0612 -1.1617 H 1 UNL11111111 0.1798 30 H -2.5760 1.0823 0.5960 H 1 UNL11111111 0.1811 31 H 1.8314 1.1092 -0.7504 H 1 UNL11111111 0.1798 32 H 1.9102 1.3162 1.0018 H 1 UNL11111111 0.1788 33 H 3.3368 -0.8015 1.1844 H 1 UNL11111111 0.1571 34 H 3.2542 -1.0065 -0.5652 H 1 UNL11111111 0.1524 35 H 4.3377 1.3013 -0.8611 H 1 UNL11111111 0.1372 36 H 4.4817 1.4346 0.8945 H 1 UNL11111111 0.1364 37 H 5.8809 -0.6719 0.9542 H 1 UNL11111111 0.1396 38 H 5.7093 -0.8485 -0.7945 H 1 UNL11111111 0.1402 39 H 6.8291 1.4084 -1.1299 H 1 UNL11111111 0.1332 40 H 7.0148 1.5730 0.6180 H 1 UNL11111111 0.1329 41 H 8.2417 -0.6960 -1.0886 H 1 UNL11111111 0.1437 42 H 9.1232 0.6754 -0.4065 H 1 UNL11111111 0.1406 43 H 8.4223 -0.5438 0.6632 H 1 UNL11111111 0.1437 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 10 11 2 11 10 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 1 18 1 18 1 19 1 19 1 20 1 20 3 21 1 21 3 22 1 22 3 23 1 23 4 24 1 24 4 25 1 25 4 26 1 26 5 27 1 27 5 28 1 28 6 29 1 29 6 30 1 30 12 31 1 31 12 32 1 32 13 33 1 33 13 34 1 34 14 35 1 35 14 36 1 36 15 37 1 37 15 38 1 38 16 39 1 39 16 40 1 40 17 41 1 41 17 42 1 42 17 43 1