@MOLECULE 2-mercaptomethylglutaric acid 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.0456 -2.3450 -0.0233 S.3 1 UNL1111111111 -0.1699 2 O -1.3422 2.5763 -0.9408 O.3 1 UNL1111111111 -0.5558 3 O -1.1405 2.0656 1.2198 O.2 1 UNL1111111111 -0.5067 4 O 3.4826 -0.2150 1.0423 O.3 1 UNL1111111111 -0.5611 5 O 3.0729 -0.4574 -1.1356 O.2 1 UNL1111111111 -0.5048 6 C -1.1526 0.2810 -0.4579 C.3 1 UNL1111111111 -0.1721 7 C 0.3108 -0.0332 -0.8044 C.3 1 UNL1111111111 -0.2626 8 C 1.2375 -0.0336 0.4116 C.3 1 UNL1111111111 -0.3563 9 C -1.7783 -0.6403 0.5871 C.3 1 UNL1111111111 -0.3217 10 C -1.2080 1.6932 0.0787 C.2 1 UNL1111111111 0.6253 11 C 2.6482 -0.2566 -0.0290 C.2 1 UNL1111111111 0.6442 12 H -1.7512 0.2369 -1.4127 H 1 UNL1111111111 0.1923 13 H 0.6750 0.7078 -1.5541 H 1 UNL1111111111 0.1744 14 H 0.3794 -1.0033 -1.3393 H 1 UNL1111111111 0.1668 15 H 1.1634 0.9246 0.9806 H 1 UNL1111111111 0.2000 16 H 0.9496 -0.8110 1.1515 H 1 UNL1111111111 0.1828 17 H -1.1899 -0.6439 1.5253 H 1 UNL1111111111 0.1746 18 H -2.7823 -0.2640 0.8826 H 1 UNL1111111111 0.1774 19 H -0.7813 -2.7841 -0.0513 H 1 UNL1111111111 0.1565 20 H -1.3695 3.5228 -0.6506 H 1 UNL1111111111 0.3587 21 H 4.4346 -0.3505 0.8100 H 1 UNL1111111111 0.3579 @BOND 1 1 9 1 2 1 19 1 3 2 10 1 4 2 20 1 5 3 10 2 6 4 11 1 7 4 21 1 8 5 11 2 9 6 7 1 10 6 9 1 11 6 10 1 12 6 12 1 13 7 8 1 14 7 13 1 15 7 14 1 16 8 11 1 17 8 15 1 18 8 16 1 19 9 17 1 20 9 18 1