@MOLECULE (5r)-2-[(1s,2r)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2s)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl}-l-proline 53 54 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0874 5.0704 0.5974 O.2 1 UNK1111111111111 -0.5043 2 C 0.9427 4.3077 0.9622 C.2 1 UNK1111111111111 0.5994 3 O 1.9642 4.6947 1.7534 O.3 1 UNK1111111111111 -0.5348 4 C 1.0680 2.8296 0.6206 C.3 1 UNK1111111111111 0.0261 5 N -0.2787 2.3411 0.3197 N.am 1 UNK1111111111111 -0.5897 6 C -0.6576 1.0841 0.7331 C.2 0 UNK0 0.6040 7 C -2.0228 0.6345 0.3661 C.ar 0 UNK0 -0.1863 8 C -2.5501 0.8549 -0.9044 C.ar 0 UNK0 -0.0731 9 C -3.8153 0.3669 -1.2010 C.ar 0 UNK0 -0.1546 10 CL -4.4551 0.6286 -2.7550 Cl 0 UNK0 -0.0404 11 C -4.5631 -0.3353 -0.2500 C.ar 0 UNK0 0.2771 12 O -5.7918 -0.8413 -0.4516 O.3 0 UNK0 -0.4066 13 C -4.0040 -0.5568 1.0198 C.ar 0 UNK0 -0.1036 14 CL -4.8850 -1.4192 2.1804 Cl 0 UNK0 0.0022 15 C -2.7400 -0.0842 1.3298 C.ar 0 UNK0 -0.0408 16 O 0.1047 0.3729 1.3644 O.2 0 UNK0 -0.5522 17 C 2.0249 2.6933 -0.5805 C.3 1 UNK1 -0.3252 18 C 2.1376 1.2318 -1.0431 C.3 1 UNK1 0.0856 19 C 3.0888 1.0614 -2.2474 C.3 1 UNK1 -0.2882 20 C 3.6077 -0.3768 -2.0942 C.3 1 UNK1 -0.2859 21 N 2.7671 0.4242 0.0336 N.3 1 UNK1 -0.5737 22 C 3.4718 -0.7079 -0.5829 C.3 1 UNK1 0.0990 23 C 4.8561 -0.7269 0.0778 C.2 1 UNK1 0.6437 24 O 4.7565 -0.6861 1.4287 O.3 1 UNK1 -0.5426 25 O 5.9280 -0.7649 -0.4647 O.2 1 UNK1 -0.5214 26 C 2.8478 -2.1261 -0.3997 C.3 1 UNK1 0.1061 27 O 3.2708 -2.7173 0.7945 O.3 1 UNK1 -0.5429 28 C 1.2918 -2.1449 -0.4283 C.3 1 UNK1 -0.0860 29 N 0.8331 -2.1261 -1.8218 N.3 1 UNK1 -0.6276 30 C 0.8439 -3.4130 0.2911 C.2 1 UNK1 0.6118 31 O 0.7541 -3.1992 1.6209 O.3 1 UNK1 -0.5346 32 O 0.5471 -4.4620 -0.2163 O.2 1 UNK1 -0.5141 33 H 1.9356 5.6541 2.0052 H 1 UNK1 0.3602 34 H 1.4963 2.2635 1.5052 H 1 UNK1 0.2171 35 H -0.9040 2.9759 -0.1604 H 1 UNK1 0.3340 36 H -1.9746 1.3926 -1.6635 H 0 UNK0 0.1778 37 H -6.1573 -0.6409 -1.3572 H 0 UNK0 0.3430 38 H -2.2886 -0.2733 2.3136 H 0 UNK0 0.2004 39 H 1.6943 3.3225 -1.4267 H 1 UNK1 0.1516 40 H 3.0297 3.0635 -0.2785 H 1 UNK1 0.1810 41 H 1.1241 0.8401 -1.3141 H 1 UNK1 0.1256 42 H 2.5729 1.2159 -3.2052 H 1 UNK1 0.1417 43 H 3.9202 1.7856 -2.2083 H 1 UNK1 0.1491 44 H 2.9964 -1.0713 -2.7027 H 1 UNK1 0.1700 45 H 4.6481 -0.4805 -2.4483 H 1 UNK1 0.1695 46 H 2.1201 0.1718 0.7771 H 1 UNK1 0.2998 47 H 5.6338 -0.6982 1.8859 H 1 UNK1 0.3517 48 H 3.2623 -2.8243 -1.1706 H 1 UNK1 0.1707 49 H 3.1123 -2.1312 1.5738 H 1 UNK1 0.3467 50 H 0.8702 -1.2557 0.1180 H 1 UNK1 0.1979 51 H 0.9635 -3.0243 -2.2741 H 1 UNK1 0.2724 52 H -0.1386 -1.8672 -1.8949 H 1 UNK1 0.2574 53 H 0.5410 -4.0145 2.1424 H 1 UNK1 0.3563 @BOND 1 1 2 2 2 2 3 1 3 3 33 1 4 4 17 1 5 4 2 1 6 4 34 1 7 5 4 1 8 5 35 1 9 6 5 am 10 6 16 2 11 7 15 ar 12 7 6 1 13 8 7 ar 14 8 36 1 15 9 11 ar 16 9 8 ar 17 10 9 1 18 11 13 ar 19 12 11 1 20 12 37 1 21 13 14 1 22 13 15 ar 23 15 38 1 24 17 39 1 25 17 40 1 26 18 19 1 27 18 17 1 28 18 41 1 29 19 42 1 30 19 43 1 31 20 19 1 32 20 44 1 33 20 45 1 34 21 18 1 35 21 46 1 36 22 21 1 37 22 20 1 38 23 24 1 39 23 22 1 40 24 47 1 41 25 23 2 42 26 28 1 43 26 22 1 44 26 48 1 45 27 26 1 46 27 49 1 47 28 50 1 48 29 28 1 49 29 51 1 50 29 52 1 51 30 28 1 52 30 31 1 53 31 53 1 54 32 30 2