@MOLECULE (2s,3s)-3-formyl-2-({[(4-methylphenyl)sulfonyl]amino}methyl)pentanoic acid 40 40 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3131 0.8130 -1.6891 C.2 1 UNL1111111111 0.3388 2 C -3.2275 0.6903 -0.1767 C.3 1 UNL1111111111 -0.2411 3 C -2.3351 -0.5037 0.1928 C.3 1 UNL1111111111 -0.2133 4 C -2.1303 -0.5213 1.6880 C.2 1 UNL1111111111 0.6491 5 C -4.6499 0.5228 0.3797 C.3 1 UNL1111111111 -0.2587 6 C -5.4857 1.7763 0.1293 C.3 1 UNL1111111111 -0.4368 7 O -2.8966 1.7872 -2.2605 O.2 1 UNL1111111111 -0.4238 8 O -2.0847 -1.8139 2.1178 O.3 1 UNL1111111111 -0.5801 9 O -2.0273 0.3915 2.4584 O.2 1 UNL1111111111 -0.4884 10 C -0.9492 -0.3820 -0.4885 C.3 1 UNL1111111111 -0.0606 11 N 0.0018 -1.3397 0.0946 N.3 1 UNL1111111111 -0.8839 12 O 1.9706 -2.8996 -0.2279 O.2 1 UNL1111111111 -0.8984 13 O 1.1691 -1.5231 -2.1857 O.2 1 UNL1111111111 -0.9217 14 S 1.4753 -1.6608 -0.7802 S.O2 1 UNL1111111111 2.3551 15 C 2.4888 -0.3199 -0.2943 C.ar 1 UNL1111111111 -0.4039 16 C 3.2139 -0.3831 0.8945 C.ar 1 UNL1111111111 -0.0385 17 C 2.5380 0.8302 -1.0827 C.ar 1 UNL1111111111 -0.0503 18 C 3.9700 0.7114 1.3070 C.ar 1 UNL1111111111 -0.2219 19 C 3.2914 1.9248 -0.6706 C.ar 1 UNL1111111111 -0.2216 20 C 4.0043 1.8739 0.5318 C.ar 1 UNL1111111111 0.1040 21 C 4.8081 3.0484 0.9702 C.3 1 UNL1111111111 -0.4759 22 H -3.7771 -0.0155 -2.2362 H 1 UNL1111111111 0.1130 23 H -2.7802 1.6299 0.2480 H 1 UNL1111111111 0.1928 24 H -2.8203 -1.4624 -0.1270 H 1 UNL1111111111 0.1799 25 H -4.6030 0.3265 1.4715 H 1 UNL1111111111 0.1536 26 H -5.1434 -0.3633 -0.0625 H 1 UNL1111111111 0.1400 27 H -6.5013 1.6623 0.5263 H 1 UNL1111111111 0.1478 28 H -5.0446 2.6561 0.6160 H 1 UNL1111111111 0.1551 29 H -5.5750 2.0074 -0.9386 H 1 UNL1111111111 0.1479 30 H -1.8950 -1.9097 3.0826 H 1 UNL1111111111 0.3601 31 H -1.0705 -0.5202 -1.5917 H 1 UNL1111111111 0.1552 32 H -0.5442 0.6493 -0.3322 H 1 UNL1111111111 0.1580 33 H -0.4399 -2.1313 0.5574 H 1 UNL1111111111 0.3186 34 H 3.1997 -1.2863 1.5151 H 1 UNL1111111111 0.1692 35 H 1.9939 0.8852 -2.0335 H 1 UNL1111111111 0.1725 36 H 4.5315 0.6609 2.2368 H 1 UNL1111111111 0.1559 37 H 3.3248 2.8219 -1.2845 H 1 UNL1111111111 0.1569 38 H 5.8089 3.0323 0.5093 H 1 UNL1111111111 0.1689 39 H 4.3412 4.0032 0.6876 H 1 UNL1111111111 0.1639 40 H 4.9575 3.0786 2.0587 H 1 UNL1111111111 0.1623 @BOND 1 1 2 1 2 1 7 2 3 1 22 1 4 2 3 1 5 2 5 1 6 2 23 1 7 3 4 1 8 3 10 1 9 3 24 1 10 4 8 1 11 4 9 2 12 5 6 1 13 5 25 1 14 5 26 1 15 6 27 1 16 6 28 1 17 6 29 1 18 8 30 1 19 10 11 1 20 10 31 1 21 10 32 1 22 11 14 1 23 11 33 1 24 12 14 2 25 13 14 2 26 14 15 1 27 15 16 ar 28 15 17 ar 29 16 18 ar 30 16 34 1 31 17 19 ar 32 17 35 1 33 18 20 ar 34 18 36 1 35 19 20 ar 36 19 37 1 37 20 21 1 38 21 38 1 39 21 39 1 40 21 40 1