@MOLECULE 3,3-dimethylpentanoyl 4,4-dimethylhexanoate 46 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C 6.5790 -0.8903 -0.3242 C.3 1 UNL11111111 -0.4318 2 C 5.1340 -1.3055 -0.0515 C.3 1 UNL11111111 -0.2778 3 C 4.1549 -0.1108 0.0795 C.3 1 UNL11111111 0.1371 4 C 4.6262 0.8573 1.1687 C.3 1 UNL11111111 -0.4733 5 C 4.0222 0.6242 -1.2589 C.3 1 UNL11111111 -0.4745 6 C 2.7789 -0.7147 0.4781 C.3 1 UNL11111111 -0.3895 7 C 1.6784 0.2960 0.4513 C.2 1 UNL11111111 0.6576 8 O 1.6515 1.4304 0.8241 O.2 1 UNL11111111 -0.4446 9 O 0.5337 -0.3300 -0.0044 O.3 1 UNL11111111 -0.5678 10 C -0.5492 0.3717 -0.4936 C.2 1 UNL11111111 0.6431 11 O -0.4234 1.4384 -1.0152 O.2 1 UNL11111111 -0.4364 12 C -1.7769 -0.4686 -0.3256 C.3 1 UNL11111111 -0.3452 13 C -3.0054 0.4408 -0.2415 C.3 1 UNL11111111 -0.2892 14 C -4.3268 -0.3185 0.0453 C.3 1 UNL11111111 0.1155 15 C -4.5945 -1.3497 -1.0584 C.3 1 UNL11111111 -0.4646 16 C -4.2457 -1.0225 1.4071 C.3 1 UNL11111111 -0.4645 17 C -5.4488 0.7530 0.0677 C.3 1 UNL11111111 -0.2781 18 C -6.8550 0.1884 0.2651 C.3 1 UNL11111111 -0.4368 19 H 6.9986 -0.3136 0.5080 H 1 UNL11111111 0.1449 20 H 7.2187 -1.7687 -0.4667 H 1 UNL11111111 0.1371 21 H 6.6620 -0.2769 -1.2282 H 1 UNL11111111 0.1453 22 H 4.7879 -1.9731 -0.8643 H 1 UNL11111111 0.1356 23 H 5.1007 -1.9102 0.8752 H 1 UNL11111111 0.1337 24 H 5.5506 1.3675 0.8770 H 1 UNL11111111 0.1505 25 H 3.8811 1.6435 1.3593 H 1 UNL11111111 0.1724 26 H 4.8144 0.3455 2.1168 H 1 UNL11111111 0.1425 27 H 3.6286 -0.0263 -2.0463 H 1 UNL11111111 0.1461 28 H 3.3531 1.4919 -1.1778 H 1 UNL11111111 0.1639 29 H 4.9901 1.0073 -1.6014 H 1 UNL11111111 0.1525 30 H 2.5342 -1.5674 -0.1922 H 1 UNL11111111 0.1805 31 H 2.8389 -1.1459 1.5005 H 1 UNL11111111 0.1785 32 H -1.8591 -1.1715 -1.1829 H 1 UNL11111111 0.1785 33 H -1.6921 -1.1109 0.5775 H 1 UNL11111111 0.1808 34 H -2.8480 1.2053 0.5461 H 1 UNL11111111 0.1522 35 H -3.1046 1.0113 -1.1882 H 1 UNL11111111 0.1565 36 H -3.8146 -2.1163 -1.0964 H 1 UNL11111111 0.1409 37 H -5.5433 -1.8718 -0.8927 H 1 UNL11111111 0.1465 38 H -4.6487 -0.8751 -2.0438 H 1 UNL11111111 0.1467 39 H -4.0192 -0.3143 2.2115 H 1 UNL11111111 0.1474 40 H -5.1934 -1.5118 1.6582 H 1 UNL11111111 0.1457 41 H -3.4748 -1.7996 1.4184 H 1 UNL11111111 0.1413 42 H -5.2335 1.4825 0.8729 H 1 UNL11111111 0.1384 43 H -5.4205 1.3292 -0.8778 H 1 UNL11111111 0.1380 44 H -7.1567 -0.4502 -0.5724 H 1 UNL11111111 0.1419 45 H -6.9306 -0.4064 1.1818 H 1 UNL11111111 0.1423 46 H -7.5925 0.9965 0.3397 H 1 UNL11111111 0.1406 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 3 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 14 16 1 16 14 17 1 17 17 18 1 18 1 19 1 19 1 20 1 20 1 21 1 21 2 22 1 22 2 23 1 23 4 24 1 24 4 25 1 25 4 26 1 26 5 27 1 27 5 28 1 28 5 29 1 29 6 30 1 30 6 31 1 31 12 32 1 32 12 33 1 33 13 34 1 34 13 35 1 35 15 36 1 36 15 37 1 37 15 38 1 38 16 39 1 39 16 40 1 40 16 41 1 41 17 42 1 42 17 43 1 43 18 44 1 44 18 45 1 45 18 46 1