@MOLECULE (3r,5r)-3,5-thiomorpholinedicarboxylic acid 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 SG -0.8594 1.9528 -0.3321 S.3 1 CYS1111111111 0.0112 2 O 3.1898 -0.0309 -1.0505 O.3 1 CYS1111111111 -0.5637 3 O -3.1864 -0.9636 -0.1967 O.3 1 CYS1111111111 -0.5581 4 OXT 3.0072 -0.9873 0.9552 O.2 1 CYS1111111111 -0.4700 5 OXT -1.3219 -1.7293 -1.1562 O.2 1 CYS1111111111 -0.5045 6 N 0.2788 -0.6482 0.9852 N.3 1 CYS1111111111 -0.5390 7 CA 1.0108 -0.0724 -0.1621 C.3 1 CYS1111111111 -0.0144 8 CA -1.1756 -0.4809 0.9574 C.3 1 CYS1111111111 0.0070 9 CB 0.8932 1.4553 -0.1801 C.3 1 CYS1111111111 -0.3356 10 CB -1.5625 0.9971 1.0556 C.3 1 CYS1111111111 -0.3407 11 C 2.4774 -0.4279 0.0359 C.2 1 CYS1111111111 0.6074 12 C -1.8423 -1.1172 -0.2628 C.2 1 CYS1111111111 0.5908 13 HA 0.6736 -0.4990 -1.1571 H 1 CYS1111111111 0.1898 14 HA -1.5772 -1.0157 1.8763 H 1 CYS1111111111 0.1826 15 H 0.5423 -1.6268 1.1355 H 1 CYS1111111111 0.2917 16 HB1 1.3289 1.8895 0.7406 H 1 CYS1111111111 0.1763 17 HB2 1.4459 1.8897 -1.0393 H 1 CYS1111111111 0.1841 18 HB1 -2.6642 1.1235 1.0372 H 1 CYS1111111111 0.1833 19 HB2 -1.2092 1.4083 2.0240 H 1 CYS1111111111 0.1795 20 H 4.1558 -0.2400 -0.9903 H 1 CYS1111111111 0.3610 21 H -3.6706 -1.3473 -0.9715 H 1 CYS1111111111 0.3611 @BOND 1 1 9 1 2 1 10 1 3 2 11 1 4 2 20 1 5 3 12 1 6 3 21 1 7 4 11 2 8 5 12 2 9 6 7 1 10 6 8 1 11 6 15 1 12 7 9 1 13 7 11 1 14 7 13 1 15 8 10 1 16 8 12 1 17 8 14 1 18 9 16 1 19 9 17 1 20 10 18 1 21 10 19 1