@MOLECULE sinigrin 39 39 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.1183 -2.3540 0.8982 S.3 1 UNL1111111111 0.1206 2 S 2.6585 1.7317 0.5965 S.O2 1 UNL1111111111 2.5376 3 O -0.9451 -0.3756 -0.4610 O.3 1 UNL1111111111 -0.3938 4 O -3.4604 2.2349 -0.5276 O.3 1 UNL1111111111 -0.5801 5 O -4.6652 0.1604 1.0821 O.3 1 UNL1111111111 -0.5223 6 O -3.1331 -1.9918 0.3435 O.3 1 UNL1111111111 -0.4947 7 O -1.3779 2.7166 -2.2172 O.3 1 UNL1111111111 -0.5600 8 O 2.8520 0.0881 0.2357 O.2 1 UNL1111111111 -0.4748 9 O 3.9537 2.2109 -0.2939 O.3 1 UNL1111111111 -0.8065 10 O 1.5163 2.2773 -0.0884 O.2 1 UNL1111111111 -0.9230 11 O 2.9132 1.9573 1.9786 O.2 1 UNL1111111111 -0.8154 12 N 1.6617 -0.4570 0.6845 N.2 1 UNL1111111111 -0.2178 13 C -2.9589 0.9192 -0.4710 C.3 1 UNL1111111111 0.0453 14 C -3.2844 0.3851 0.9378 C.3 1 UNL1111111111 0.0578 15 C -1.4283 0.9427 -0.6563 C.3 1 UNL1111111111 -0.0082 16 C -2.6042 -0.9955 1.1651 C.3 1 UNL1111111111 0.0807 17 C -1.1040 -0.7926 0.8841 C.3 1 UNL1111111111 -0.0175 18 C -1.0448 1.3432 -2.0865 C.3 1 UNL1111111111 -0.0146 19 C 1.4837 -1.7024 0.4177 C.2 1 UNL1111111111 0.0960 20 C 2.4076 -2.6535 -0.2674 C.3 1 UNL1111111111 -0.3157 21 C 1.9111 -2.9461 -1.6511 C.2 1 UNL1111111111 -0.1118 22 C 1.8216 -4.1804 -2.1425 C.2 1 UNL1111111111 -0.3146 23 H -3.4750 0.3276 -1.2585 H 1 UNL1111111111 0.1414 24 H -2.9763 1.1181 1.7185 H 1 UNL1111111111 0.1396 25 H -0.9405 1.6394 0.0709 H 1 UNL1111111111 0.1678 26 H -2.8222 -1.3774 2.1892 H 1 UNL1111111111 0.1725 27 H -0.6577 -0.0498 1.5865 H 1 UNL1111111111 0.1659 28 H -1.6462 0.8423 -2.8641 H 1 UNL1111111111 0.1454 29 H 0.0303 1.1819 -2.2818 H 1 UNL1111111111 0.1439 30 H -5.1573 0.9386 0.7288 H 1 UNL1111111111 0.3314 31 H -2.9750 2.7420 -1.2247 H 1 UNL1111111111 0.3574 32 H -3.0263 -1.7568 -0.6071 H 1 UNL1111111111 0.3189 33 H -0.7104 3.2567 -1.7301 H 1 UNL1111111111 0.3375 34 H 2.5412 -3.5844 0.3292 H 1 UNL1111111111 0.1745 35 H 3.4371 -2.2178 -0.3339 H 1 UNL1111111111 0.1876 36 H 1.6357 -2.0658 -2.2328 H 1 UNL1111111111 0.1525 37 H 1.4743 -4.3944 -3.1427 H 1 UNL1111111111 0.1533 38 H 2.0780 -5.0733 -1.5935 H 1 UNL1111111111 0.1507 39 H 3.7518 2.6975 -1.1108 H 1 UNL1111111111 0.3925 @BOND 1 1 17 1 2 1 19 1 3 2 8 1 4 2 9 1 5 2 10 2 6 2 11 2 7 3 15 1 8 3 17 1 9 4 13 1 10 4 31 1 11 5 14 1 12 5 30 1 13 6 16 1 14 6 32 1 15 7 18 1 16 7 33 1 17 8 12 1 18 9 39 1 19 12 19 2 20 13 14 1 21 13 15 1 22 13 23 1 23 14 16 1 24 14 24 1 25 15 18 1 26 15 25 1 27 16 17 1 28 16 26 1 29 17 27 1 30 18 28 1 31 18 29 1 32 19 20 1 33 20 21 1 34 20 34 1 35 20 35 1 36 21 22 2 37 21 36 1 38 22 37 1 39 22 38 1