@MOLECULE butyl 3,3-dimethylbutanoate 32 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.2033 0.6008 -1.2596 C.3 1 UNL111111111 -1.0449 2 C -2.9681 -0.2406 0.0005 C.3 1 UNL111111111 0.8943 3 C -3.2233 0.6062 1.2533 C.3 1 UNL111111111 -1.0474 4 C -3.9293 -1.4438 -0.0039 C.3 1 UNL111111111 -1.0550 5 C -1.5237 -0.7948 0.0137 C.3 1 UNL111111111 -0.8119 6 C -0.4687 0.2662 0.0036 C.2 1 UNL111111111 0.5082 7 O -0.5677 1.4658 0.0091 O.2 1 UNL111111111 -0.4173 8 O 0.7483 -0.3427 -0.0117 O.3 1 UNL111111111 -0.1724 9 C 1.8930 0.5200 -0.0226 C.3 1 UNL111111111 -0.5611 10 C 3.0793 -0.4421 0.0098 C.3 1 UNL111111111 -0.1177 11 C 4.3945 0.3437 0.0065 C.3 1 UNL111111111 -0.1932 12 C 5.5921 -0.6062 0.0024 C.3 1 UNL111111111 -0.8272 13 H -2.5597 1.4920 -1.2689 H 1 UNL111111111 0.2816 14 H -2.9975 0.0346 -2.1721 H 1 UNL111111111 0.2645 15 H -4.2380 0.9544 -1.3137 H 1 UNL111111111 0.2655 16 H -4.2550 0.9716 1.2823 H 1 UNL111111111 0.2689 17 H -3.0453 0.0401 2.1718 H 1 UNL111111111 0.2859 18 H -2.5698 1.4899 1.2755 H 1 UNL111111111 0.2873 19 H -3.7816 -2.0758 -0.8850 H 1 UNL111111111 0.2686 20 H -3.7963 -2.0696 0.8840 H 1 UNL111111111 0.2855 21 H -4.9730 -1.1107 -0.0138 H 1 UNL111111111 0.2828 22 H -1.3778 -1.4421 0.9061 H 1 UNL111111111 0.2993 23 H -1.3712 -1.4681 -0.8583 H 1 UNL111111111 0.2800 24 H 1.8597 1.1332 -0.9394 H 1 UNL111111111 0.2150 25 H 1.8486 1.1792 0.8615 H 1 UNL111111111 0.2338 26 H 3.0151 -1.0920 0.9039 H 1 UNL111111111 0.1664 27 H 3.0322 -1.1308 -0.8557 H 1 UNL111111111 0.1492 28 H 4.4403 1.0107 -0.8762 H 1 UNL111111111 0.1359 29 H 4.4437 1.0064 0.8921 H 1 UNL111111111 0.1543 30 H 5.5734 -1.2808 0.8659 H 1 UNL111111111 0.2517 31 H 5.6087 -1.2279 -0.8997 H 1 UNL111111111 0.2342 32 H 6.5375 -0.0533 0.0373 H 1 UNL111111111 0.2354 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 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 5 22 1 22 5 23 1 23 9 24 1 24 9 25 1 25 10 26 1 26 10 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 12 32 1