@MOLECULE methyl 1-octanesulfonate 33 32 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.9529 0.3171 0.0155 S.O2 1 UNL1111111111 2.3428 2 O 3.9728 -1.0001 -0.0451 O.3 1 UNL1111111111 -0.7196 3 O 3.0917 1.0365 -1.2236 O.2 1 UNL1111111111 -0.8927 4 O 3.1842 0.9910 1.2664 O.2 1 UNL1111111111 -0.8936 5 C -2.3198 0.2976 -0.0086 C.3 1 UNL1111111111 -0.2777 6 C -1.0685 -0.5888 0.0301 C.3 1 UNL1111111111 -0.2638 7 C -3.5922 -0.5576 0.0169 C.3 1 UNL1111111111 -0.2822 8 C 0.2032 0.2734 -0.0151 C.3 1 UNL1111111111 -0.2491 9 C -4.8426 0.3303 -0.0197 C.3 1 UNL1111111111 -0.2692 10 C 1.4444 -0.6186 0.0551 C.3 1 UNL1111111111 -0.5769 11 C -6.1172 -0.5233 0.0159 C.3 1 UNL1111111111 -0.2513 12 C -7.3645 0.3593 -0.0292 C.3 1 UNL1111111111 -0.4391 13 C 5.3646 -0.7940 -0.0712 C.3 1 UNL1111111111 -0.1037 14 H -2.3101 0.9316 -0.9154 H 1 UNL1111111111 0.1399 15 H -2.3183 0.9964 0.8493 H 1 UNL1111111111 0.1397 16 H -1.0764 -1.2108 0.9446 H 1 UNL1111111111 0.1369 17 H -1.0805 -1.2958 -0.8202 H 1 UNL1111111111 0.1369 18 H -3.5991 -1.2550 -0.8414 H 1 UNL1111111111 0.1370 19 H -3.6056 -1.1921 0.9226 H 1 UNL1111111111 0.1369 20 H 0.2026 0.8820 -0.9443 H 1 UNL1111111111 0.1550 21 H 0.1840 0.9981 0.8259 H 1 UNL1111111111 0.1523 22 H -4.8351 1.0329 0.8344 H 1 UNL1111111111 0.1376 23 H -4.8350 0.9594 -0.9293 H 1 UNL1111111111 0.1377 24 H 1.4339 -1.3468 -0.7837 H 1 UNL1111111111 0.1857 25 H 1.4121 -1.2414 0.9738 H 1 UNL1111111111 0.1853 26 H -6.1233 -1.2302 -0.8351 H 1 UNL1111111111 0.1339 27 H -6.1289 -1.1480 0.9289 H 1 UNL1111111111 0.1338 28 H -7.3954 0.9631 -0.9430 H 1 UNL1111111111 0.1430 29 H -8.2789 -0.2437 -0.0020 H 1 UNL1111111111 0.1411 30 H -7.3990 1.0480 0.8224 H 1 UNL1111111111 0.1430 31 H 5.6560 -0.2384 -0.9725 H 1 UNL1111111111 0.1305 32 H 5.7759 -1.8134 -0.1059 H 1 UNL1111111111 0.1390 33 H 5.6972 -0.2836 0.8426 H 1 UNL1111111111 0.1310 @BOND 1 1 2 1 2 1 3 2 3 1 4 2 4 1 10 1 5 2 13 1 6 5 6 1 7 5 7 1 8 5 14 1 9 5 15 1 10 6 8 1 11 6 16 1 12 6 17 1 13 7 9 1 14 7 18 1 15 7 19 1 16 8 10 1 17 8 20 1 18 8 21 1 19 9 11 1 20 9 22 1 21 9 23 1 22 10 24 1 23 10 25 1 24 11 12 1 25 11 26 1 26 11 27 1 27 12 28 1 28 12 29 1 29 12 30 1 30 13 31 1 31 13 32 1 32 13 33 1