@MOLECULE (2S)-2-amino-3-[5-[[(E,1S)-1-formyl-4-phenoxy-but-2-enyl]amino]-2,4-dihydroxy-phenyl]propanoic acid 50 51 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.2427 2.0720 0.3436 C.2 1 UNL111111111 0.5780 2 N -3.7915 2.1888 0.5802 N.3 1 UNL111111111 -0.6328 3 O -6.4290 3.0437 1.0266 O.2 1 UNL111111111 -0.5164 4 CA 0.3849 0.1044 -0.7796 C.3 1 UNL111111111 -0.0673 5 C 1.8319 -0.1520 -1.0919 C.2 1 UNL111111111 -0.1842 6 C 2.8181 0.2400 -0.2833 C.2 1 UNL111111111 -0.1608 7 C 4.2490 -0.0584 -0.5884 C.3 1 UNL111111111 -0.0510 8 C 0.0582 1.5231 -1.2665 C.2 1 UNL111111111 0.3146 9 C 6.3285 0.5114 0.4251 C.ar 1 UNL111111111 0.2568 10 C 7.0622 -0.3139 -0.4255 C.ar 1 UNL111111111 -0.3062 11 C 8.4454 -0.3843 -0.2513 C.ar 1 UNL111111111 -0.0691 12 C 9.0745 0.3539 0.7459 C.ar 1 UNL111111111 -0.2248 13 CA -4.9052 1.4011 0.0344 C.3 1 UNL111111111 0.0048 14 C -4.9439 -0.0228 0.6180 C.3 1 UNL111111111 -0.2600 15 C -3.7561 -0.8676 0.2930 C.ar 1 UNL111111111 -0.1337 16 C -1.5947 -2.5960 -0.1656 C.ar 1 UNL111111111 0.3439 17 C 8.3209 1.1789 1.5865 C.ar 1 UNL111111111 -0.0750 18 C 6.9448 1.2668 1.4365 C.ar 1 UNL111111111 -0.2526 19 O -4.8148 -2.5327 1.5378 O.3 1 UNL111111111 -0.4712 20 N -0.4252 -0.9325 -1.4635 N.pl3 1 UNL111111111 -0.5144 21 O 4.9814 0.6881 0.3893 O.3 1 UNL111111111 -0.3450 22 O -0.5680 -3.4482 -0.3563 O.3 1 UNL111111111 -0.4568 23 O -0.6297 1.6937 -2.2393 O.2 1 UNL111111111 -0.4269 24 C -2.6734 -0.4447 -0.4661 C.ar 1 UNL111111111 -0.0777 25 C -3.7278 -2.1816 0.8046 C.ar 1 UNL111111111 0.3167 26 C -1.5875 -1.2930 -0.6980 C.ar 1 UNL111111111 -0.1122 27 C -2.6726 -3.0623 0.5914 C.ar 1 UNL111111111 -0.4096 28 OXT -7.2620 1.4384 -0.2805 O.3 1 UNL111111111 -0.5534 29 H1 -3.8756 3.1723 0.3635 H 1 UNL111111111 0.2666 30 H2 -3.7004 2.0833 1.5793 H 1 UNL111111111 0.2618 31 HA 0.2042 0.0477 0.3294 H 1 UNL111111111 0.1768 32 H 2.0105 -0.7005 -2.0174 H 1 UNL111111111 0.1680 33 H 2.6549 0.7838 0.6490 H 1 UNL111111111 0.1718 34 H 4.4712 -1.1384 -0.4717 H 1 UNL111111111 0.1453 35 H 4.5543 0.2819 -1.5964 H 1 UNL111111111 0.1437 36 H 0.4868 2.3563 -0.7017 H 1 UNL111111111 0.1229 37 H 6.5896 -0.8933 -1.2090 H 1 UNL111111111 0.1597 38 H 9.0347 -1.0259 -0.9062 H 1 UNL111111111 0.1476 39 H 10.1517 0.2917 0.8737 H 1 UNL111111111 0.1548 40 HA -4.7791 1.3541 -1.0852 H 1 UNL111111111 0.1845 41 H -5.0655 0.0200 1.7247 H 1 UNL111111111 0.1648 42 H -5.8654 -0.5400 0.2506 H 1 UNL111111111 0.1829 43 H 8.8188 1.7563 2.3655 H 1 UNL111111111 0.1506 44 H 6.3408 1.9012 2.0791 H 1 UNL111111111 0.1707 45 H -4.7621 -3.4661 1.8605 H 1 UNL111111111 0.3320 46 H -0.6840 -0.6202 -2.4081 H 1 UNL111111111 0.2904 47 H 0.1449 -3.0095 -0.9135 H 1 UNL111111111 0.3580 48 H -2.6473 0.5707 -0.8795 H 1 UNL111111111 0.1911 49 H -2.6636 -4.0708 0.9870 H 1 UNL111111111 0.1850 50 HXT -8.1500 1.8419 -0.1121 H 1 UNL111111111 0.3571 @BOND 1 1 13 1 2 1 3 2 3 1 28 1 4 2 29 1 5 2 30 1 6 4 5 1 7 4 8 1 8 4 31 1 9 5 6 2 10 5 32 1 11 6 7 1 12 6 33 1 13 7 21 1 14 7 34 1 15 7 35 1 16 8 36 1 17 9 18 ar 18 10 9 ar 19 10 11 ar 20 10 37 1 21 11 12 ar 22 11 38 1 23 12 17 ar 24 12 39 1 25 13 2 1 26 13 40 1 27 14 13 1 28 14 15 1 29 14 41 1 30 14 42 1 31 15 24 ar 32 16 22 1 33 16 26 ar 34 17 43 1 35 18 17 ar 36 18 44 1 37 19 25 1 38 19 45 1 39 20 4 1 40 20 46 1 41 21 9 1 42 22 47 1 43 23 8 2 44 24 26 ar 45 24 48 1 46 25 15 ar 47 25 27 ar 48 26 20 1 49 27 16 ar 50 27 49 1 51 28 50 1