@MOLECULE (2s,3s)-3-formyl-2-({[(4-nitrophenyl)sulfonyl]amino}methyl)pentanoic acid 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.9183 1.8146 0.7410 C.2 1 UNL111 0.4036 2 C 3.0720 1.2912 -0.1113 C.3 1 UNL111 -0.2325 3 C 2.8368 -0.2073 -0.3484 C.3 1 UNL111 -0.2282 4 C 3.9384 -0.8106 -1.1739 C.2 1 UNL111 0.6267 5 C 4.3920 1.5543 0.6274 C.3 1 UNL111 -0.2691 6 C 4.6317 3.0518 0.8094 C.3 1 UNL111 -0.4401 7 O 0.9995 2.3983 0.2190 O.2 1 UNL111 -0.5024 8 O 3.9144 -2.1658 -1.0285 O.3 1 UNL111 -0.5809 9 O 4.7402 -0.2893 -1.8985 O.2 1 UNL111 -0.4914 10 O -0.2395 -2.7092 1.5062 O.2 1 UNL111 -0.8835 11 O 0.6957 -0.3701 1.6696 O.2 1 UNL111 -0.9475 12 S -0.0522 -1.3895 0.9615 S.O2 1 UNL111 2.3400 13 N 0.7498 -1.6119 -0.5709 N.3 1 UNL111 -0.8347 14 C 1.5002 -0.4711 -1.1026 C.3 1 UNL111 -0.0729 15 C -1.6144 -0.7160 0.5086 C.ar 1 UNL111 -0.3345 16 C -2.6788 -1.5774 0.2463 C.ar 1 UNL111 -0.0826 17 C -1.7729 0.6647 0.4158 C.ar 1 UNL111 -0.0857 18 C -3.9153 -1.0575 -0.1291 C.ar 1 UNL111 -0.1251 19 C -3.0036 1.1979 0.0357 C.ar 1 UNL111 -0.1193 20 C -4.0596 0.3274 -0.2351 C.ar 1 UNL111 -0.0291 21 N -5.3515 0.8777 -0.6380 N.pl3 1 UNL111 0.6018 22 O -6.2810 0.1030 -0.7932 O.2 1 UNL111 -0.3878 23 O -5.4371 2.0833 -0.7999 O.2 1 UNL111 -0.3817 24 H 1.9544 1.6412 1.8229 H 1 UNL111 0.1441 25 H 3.0890 1.8283 -1.0931 H 1 UNL111 0.1789 26 H 2.8212 -0.7203 0.6555 H 1 UNL111 0.2074 27 H 4.3971 1.0425 1.6091 H 1 UNL111 0.1432 28 H 5.2375 1.1180 0.0544 H 1 UNL111 0.1604 29 H 3.8393 3.5292 1.3962 H 1 UNL111 0.1427 30 H 4.6833 3.5702 -0.1568 H 1 UNL111 0.1540 31 H 5.5803 3.2390 1.3282 H 1 UNL111 0.1522 32 H 4.6077 -2.6375 -1.5515 H 1 UNL111 0.3606 33 H 1.2693 -2.4873 -0.6725 H 1 UNL111 0.3148 34 H 1.6948 -0.6672 -2.1857 H 1 UNL111 0.1579 35 H 0.8591 0.4440 -1.0989 H 1 UNL111 0.1721 36 H -2.5635 -2.6655 0.3367 H 1 UNL111 0.1842 37 H -0.9452 1.3567 0.6432 H 1 UNL111 0.2046 38 H -4.7600 -1.7212 -0.3375 H 1 UNL111 0.1878 39 H -3.1360 2.2817 -0.0496 H 1 UNL111 0.1919 @BOND 1 34 14 1 2 9 4 2 3 32 8 1 4 4 8 1 5 4 3 1 6 14 35 1 7 14 13 1 8 14 3 1 9 25 2 1 10 23 21 2 11 22 21 2 12 33 13 1 13 21 20 1 14 13 12 1 15 3 2 1 16 3 26 1 17 38 18 1 18 20 18 ar 19 20 19 ar 20 30 6 1 21 18 16 ar 22 2 5 1 23 2 1 1 24 39 19 1 25 19 17 ar 26 28 5 1 27 7 1 2 28 16 36 1 29 16 15 ar 30 17 15 ar 31 17 37 1 32 15 12 1 33 5 6 1 34 5 27 1 35 1 24 1 36 6 31 1 37 6 29 1 38 12 10 2 39 12 11 2