@MOLECULE 2-amino-4-(s-propylsulfonimidoyl)butanoic acid 29 28 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.3454 -0.6552 -0.0021 S.3 1 UNL1111111111 2.0508 2 O 1.6545 -1.1997 -1.3100 O.2 1 UNL1111111111 -0.9116 3 O -3.2796 -0.5233 1.5036 O.3 1 UNL1111111111 -0.5507 4 OXT -3.2796 1.5871 0.7729 O.2 1 UNL1111111111 -0.5247 5 N 1.3834 -1.5712 1.2911 N.2 1 UNL1111111111 -1.1125 6 N -2.8094 0.7374 -1.8886 N.3 1 UNL1111111111 -0.6198 7 C -0.2838 0.1425 -0.1522 C.3 1 UNL1111111111 -0.5838 8 C -1.3261 -0.8406 -0.6743 C.3 1 UNL1111111111 -0.2494 9 C 2.4069 0.7541 0.3552 C.3 1 UNL1111111111 -0.5502 10 CA -2.7378 -0.2241 -0.7861 C.3 1 UNL1111111111 0.0006 11 C 3.8666 0.4587 -0.0029 C.3 1 UNL1111111111 -0.2251 12 C 4.7332 1.6983 0.2274 C.3 1 UNL1111111111 -0.4393 13 C -3.1179 0.4169 0.5460 C.2 1 UNL1111111111 0.5782 14 H -0.2107 1.0112 -0.8303 H 1 UNL1111111111 0.1678 15 H -0.5815 0.5407 0.8367 H 1 UNL1111111111 0.1759 16 H -1.3943 -1.7352 -0.0174 H 1 UNL1111111111 0.1614 17 H -1.0349 -1.2149 -1.6866 H 1 UNL1111111111 0.1867 18 H 2.3379 1.0025 1.4355 H 1 UNL1111111111 0.1871 19 H 2.0682 1.6539 -0.1887 H 1 UNL1111111111 0.1649 20 HA -3.4736 -1.0516 -1.0040 H 1 UNL1111111111 0.1759 21 H 4.2569 -0.3833 0.6070 H 1 UNL1111111111 0.1501 22 H 3.9573 0.1321 -1.0615 H 1 UNL1111111111 0.1564 23 H 4.4182 2.5362 -0.4037 H 1 UNL1111111111 0.1412 24 H 4.6914 2.0319 1.2703 H 1 UNL1111111111 0.1436 25 H 5.7843 1.4921 -0.0067 H 1 UNL1111111111 0.1435 26 H 1.2655 -2.5562 1.2773 H 1 UNL1111111111 0.3043 27 H1 -3.7374 1.1113 -2.0158 H 1 UNL1111111111 0.2601 28 H2 -2.1636 1.5042 -1.7797 H 1 UNL1111111111 0.2607 29 H -3.5016 -0.1584 2.3968 H 1 UNL1111111111 0.3580 @BOND 1 1 2 2 2 1 5 2 3 1 7 1 4 1 9 1 5 3 13 1 6 3 29 1 7 4 13 2 8 5 26 1 9 6 10 1 10 6 27 1 11 6 28 1 12 7 8 1 13 7 14 1 14 7 15 1 15 8 10 1 16 8 16 1 17 8 17 1 18 9 11 1 19 9 18 1 20 9 19 1 21 10 13 1 22 10 20 1 23 11 12 1 24 11 21 1 25 11 22 1 26 12 23 1 27 12 24 1 28 12 25 1