@MOLECULE s,s'-1,5-pentanediyl dimethanesulfonothioate 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 S -3.8892 -1.2363 0.4525 S.3 1 UNL111111 -0.3594 2 S 3.3361 -0.5255 -0.2367 S.3 1 UNL111111 -0.3768 3 S -5.1979 0.2650 -0.1970 S.O2 1 UNL111111 2.1664 4 S 5.3361 0.0777 -0.0907 S.O2 1 UNL111111 2.1724 5 O -6.4977 -0.3305 -0.3594 O.2 1 UNL111111 -0.8476 6 O -4.5453 0.9466 -1.2899 O.2 1 UNL111111 -0.8904 7 O 5.3160 1.4107 0.4675 O.2 1 UNL111111 -0.8968 8 O 5.9972 -0.1801 -1.3420 O.2 1 UNL111111 -0.8492 9 C 0.0298 -0.0041 -0.2291 C.3 1 UNL111111 -0.2833 10 C -1.3122 -0.1782 0.5002 C.3 1 UNL111111 -0.2770 11 C 1.0373 0.7213 0.6720 C.3 1 UNL111111 -0.2717 12 C -2.2965 -0.9081 -0.4063 C.3 1 UNL111111 -0.2808 13 C 2.3485 1.0206 -0.0438 C.3 1 UNL111111 -0.2743 14 C -5.2955 1.3996 1.1703 C.3 1 UNL111111 -0.7409 15 C 6.0197 -1.0302 1.1191 C.3 1 UNL111111 -0.7384 16 H -0.1211 0.5648 -1.1675 H 1 UNL111111 0.1490 17 H 0.4211 -0.9927 -0.5357 H 1 UNL111111 0.1492 18 H -1.1497 -0.7339 1.4452 H 1 UNL111111 0.1462 19 H -1.7022 0.8162 0.7948 H 1 UNL111111 0.1470 20 H 1.2063 0.1403 1.6010 H 1 UNL111111 0.1512 21 H 0.5951 1.6815 1.0167 H 1 UNL111111 0.1458 22 H -2.4634 -0.3372 -1.3469 H 1 UNL111111 0.1911 23 H -1.8986 -1.8959 -0.7137 H 1 UNL111111 0.1659 24 H 2.1682 1.4488 -1.0491 H 1 UNL111111 0.1681 25 H 2.9306 1.7841 0.5183 H 1 UNL111111 0.1863 26 H -5.6014 0.9175 2.1080 H 1 UNL111111 0.1902 27 H -4.3487 1.9219 1.3555 H 1 UNL111111 0.1864 28 H -6.0459 2.1799 0.9693 H 1 UNL111111 0.1947 29 H 5.5458 -0.9311 2.1045 H 1 UNL111111 0.1899 30 H 5.9537 -2.0853 0.8214 H 1 UNL111111 0.1915 31 H 7.0906 -0.8215 1.2689 H 1 UNL111111 0.1951 @BOND 1 22 12 1 2 8 4 2 3 6 3 2 4 16 9 1 5 24 13 1 6 23 12 1 7 17 9 1 8 12 1 1 9 12 10 1 10 5 3 2 11 2 4 1 12 2 13 1 13 9 10 1 14 9 11 1 15 3 1 1 16 3 14 1 17 4 7 2 18 4 15 1 19 13 25 1 20 13 11 1 21 10 19 1 22 10 18 1 23 11 21 1 24 11 20 1 25 30 15 1 26 28 14 1 27 15 31 1 28 15 29 1 29 14 27 1 30 14 26 1