@MOLECULE 3,3-dimethylbutyl 3,3-dimethylpentanoate 41 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.7240 0.6946 0.0094 C.3 1 UNL1111111 -0.7541 2 C 4.2729 1.1732 -0.0089 C.3 1 UNL1111111 -0.3289 3 C 3.2337 0.0209 -0.0029 C.3 1 UNL1111111 0.8806 4 C 3.3738 -0.8310 -1.2689 C.3 1 UNL1111111 -1.0306 5 C 3.4048 -0.8511 1.2452 C.3 1 UNL1111111 -0.9856 6 C 1.8366 0.6950 0.0201 C.3 1 UNL1111111 -0.9490 7 C 0.6909 -0.2681 0.0077 C.2 1 UNL1111111 0.4627 8 O 0.6798 -1.4720 0.0075 O.2 1 UNL1111111 -0.3437 9 O -0.4644 0.4495 -0.0025 O.3 1 UNL1111111 -0.1547 10 C -1.6831 -0.3086 -0.0179 C.3 1 UNL1111111 -0.3750 11 C -2.7728 0.7595 0.0147 C.3 1 UNL1111111 -0.5127 12 C -4.1968 0.1627 0.0023 C.3 1 UNL1111111 0.8281 13 C -4.4333 -0.6959 1.2537 C.3 1 UNL1111111 -1.0091 14 C -5.2009 1.3307 -0.0003 C.3 1 UNL1111111 -1.0984 15 C -4.4183 -0.6872 -1.2577 C.3 1 UNL1111111 -1.0082 16 H 5.9519 0.1297 0.9201 H 1 UNL1111111 0.2326 17 H 5.9492 0.0491 -0.8469 H 1 UNL1111111 0.2159 18 H 6.4169 1.5427 -0.0303 H 1 UNL1111111 0.2173 19 H 4.0971 1.8287 0.8656 H 1 UNL1111111 0.1426 20 H 4.1100 1.8048 -0.9033 H 1 UNL1111111 0.1262 21 H 4.3531 -1.3191 -1.3161 H 1 UNL1111111 0.2702 22 H 2.6223 -1.6332 -1.2940 H 1 UNL1111111 0.2886 23 H 3.2554 -0.2338 -2.1773 H 1 UNL1111111 0.2498 24 H 3.3345 -0.2643 2.1654 H 1 UNL1111111 0.2584 25 H 2.6382 -1.6379 1.2889 H 1 UNL1111111 0.2836 26 H 4.3747 -1.3600 1.2470 H 1 UNL1111111 0.2610 27 H 1.7478 1.3457 0.9176 H 1 UNL1111111 0.2962 28 H 1.7369 1.3832 -0.8477 H 1 UNL1111111 0.2753 29 H -1.6983 -0.9184 -0.9374 H 1 UNL1111111 0.1867 30 H -1.6957 -0.9692 0.8658 H 1 UNL1111111 0.2046 31 H -2.6389 1.3950 0.9121 H 1 UNL1111111 0.2077 32 H -2.6435 1.4428 -0.8475 H 1 UNL1111111 0.1902 33 H -4.2374 -0.1295 2.1701 H 1 UNL1111111 0.2759 34 H -5.4690 -1.0496 1.3003 H 1 UNL1111111 0.2679 35 H -3.7893 -1.5813 1.2669 H 1 UNL1111111 0.2866 36 H -5.0824 1.9591 -0.8888 H 1 UNL1111111 0.2598 37 H -6.2334 0.9665 0.0079 H 1 UNL1111111 0.3024 38 H -5.0719 1.9705 0.8784 H 1 UNL1111111 0.2765 39 H -3.7967 -1.5886 -1.2553 H 1 UNL1111111 0.2829 40 H -5.4607 -1.0147 -1.3344 H 1 UNL1111111 0.2639 41 H -4.1829 -0.1234 -2.1664 H 1 UNL1111111 0.2559 @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 1 11 11 12 1 12 12 13 1 13 12 14 1 14 12 15 1 15 1 16 1 16 1 17 1 17 1 18 1 18 2 19 1 19 2 20 1 20 4 21 1 21 4 22 1 22 4 23 1 23 5 24 1 24 5 25 1 25 5 26 1 26 6 27 1 27 6 28 1 28 10 29 1 29 10 30 1 30 11 31 1 31 11 32 1 32 13 33 1 33 13 34 1 34 13 35 1 35 14 36 1 36 14 37 1 37 14 38 1 38 15 39 1 39 15 40 1 40 15 41 1