@MOLECULE tert-butyl hexanoate 32 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.7480 -0.3653 -0.0062 C.3 1 UNL111111111 -0.8096 2 C 4.4466 0.4359 0.0062 C.3 1 UNL111111111 -0.1330 3 C 3.2280 -0.4969 0.0057 C.3 1 UNL111111111 -0.3083 4 C 1.9306 0.3185 -0.0067 C.3 1 UNL111111111 -0.3991 5 C 0.7118 -0.6068 0.0023 C.3 1 UNL111111111 -0.4863 6 C -0.5535 0.2045 0.0013 C.2 1 UNL111111111 0.5132 7 O -0.6499 1.4045 0.0005 O.2 1 UNL111111111 -0.4157 8 O -1.6052 -0.6409 0.0023 O.3 1 UNL111111111 -0.4360 9 C -2.9609 -0.1491 -0.0005 C.3 1 UNL111111111 0.9280 10 C -3.2032 0.6565 -1.2727 C.3 1 UNL111111111 -1.1317 11 C -3.7571 -1.4600 0.0008 C.3 1 UNL111111111 -0.9912 12 C -3.2075 0.6618 1.2676 C.3 1 UNL111111111 -1.1288 13 H 6.6214 0.2964 -0.0020 H 1 UNL111111111 0.2290 14 H 5.8263 -1.0178 0.8702 H 1 UNL111111111 0.2321 15 H 5.8213 -0.9996 -0.8965 H 1 UNL111111111 0.2335 16 H 4.4181 1.0968 0.8934 H 1 UNL111111111 0.1368 17 H 4.4091 1.1091 -0.8713 H 1 UNL111111111 0.1342 18 H 3.2674 -1.1678 -0.8727 H 1 UNL111111111 0.1671 19 H 3.2583 -1.1568 0.8926 H 1 UNL111111111 0.1676 20 H 1.8943 1.0031 0.8643 H 1 UNL111111111 0.1889 21 H 1.8986 0.9807 -0.8949 H 1 UNL111111111 0.1939 22 H 0.7217 -1.2867 -0.8755 H 1 UNL111111111 0.2390 23 H 0.7268 -1.2747 0.8892 H 1 UNL111111111 0.2396 24 H -2.8849 0.1015 -2.1623 H 1 UNL111111111 0.2898 25 H -4.2620 0.9064 -1.3909 H 1 UNL111111111 0.3026 26 H -2.6398 1.6016 -1.2624 H 1 UNL111111111 0.3165 27 H -3.5198 -2.0656 0.8837 H 1 UNL111111111 0.2759 28 H -4.8333 -1.2650 -0.0007 H 1 UNL111111111 0.2710 29 H -3.5178 -2.0685 -0.8795 H 1 UNL111111111 0.2751 30 H -2.6456 1.6078 1.2540 H 1 UNL111111111 0.3141 31 H -4.2673 0.9096 1.3821 H 1 UNL111111111 0.3027 32 H -2.8908 0.1113 2.1607 H 1 UNL111111111 0.2890 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 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 2 16 1 16 2 17 1 17 3 18 1 18 3 19 1 19 4 20 1 20 4 21 1 21 5 22 1 22 5 23 1 23 10 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 12 32 1