@MOLECULE thiopalmyrone 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.6744 0.8216 -0.0236 S.3 1 UNL1111111111 -0.1581 2 O 2.6996 -0.1576 0.2669 O.2 1 UNL1111111111 -0.3078 3 O -1.5619 -2.6993 -0.6162 O.3 1 UNL1111111111 -0.5452 4 O -0.4727 3.1362 -0.3095 O.2 1 UNL1111111111 -0.3871 5 C -0.8928 -0.7183 0.6261 C.3 1 UNL1111111111 -0.1839 6 C 0.4047 -0.9867 -0.1328 C.3 1 UNL1111111111 -0.3481 7 C -1.8497 -1.9179 0.5211 C.3 1 UNL1111111111 -0.0019 8 C 1.3845 0.1125 0.0862 C.2 1 UNL1111111111 0.3355 9 C 1.0784 1.4281 0.1432 C.2 1 UNL1111111111 -0.4822 10 C -0.2362 1.9869 -0.0735 C.2 1 UNL1111111111 0.4800 11 C 3.2086 -1.3799 -0.2556 C.3 1 UNL1111111111 -0.2017 12 H -0.6673 -0.5390 1.7054 H 1 UNL1111111111 0.1673 13 H 0.2066 -1.0950 -1.2250 H 1 UNL1111111111 0.1919 14 H 0.7975 -1.9842 0.1685 H 1 UNL1111111111 0.1844 15 H -2.9180 -1.6360 0.5349 H 1 UNL1111111111 0.1370 16 H -1.6724 -2.6401 1.3478 H 1 UNL1111111111 0.1473 17 H 1.8676 2.1726 0.3123 H 1 UNL1111111111 0.2123 18 H -1.9391 -2.2983 -1.4283 H 1 UNL1111111111 0.3212 19 H 4.2789 -1.3010 -0.0082 H 1 UNL1111111111 0.1629 20 H 3.0668 -1.4140 -1.3432 H 1 UNL1111111111 0.1405 21 H 2.7712 -2.2511 0.2413 H 1 UNL1111111111 0.1355 @BOND 1 1 5 1 2 1 10 1 3 2 8 1 4 2 11 1 5 3 7 1 6 3 18 1 7 4 10 2 8 5 6 1 9 5 7 1 10 5 12 1 11 6 8 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 8 9 2 17 9 10 1 18 9 17 1 19 11 19 1 20 11 20 1 21 11 21 1