@MOLECULE 3-[5-{[(2r)-3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-2h-pyrrol-2-yl]methyl}-4-(carboxymethyl)-2h-pyrrol-3-yl]propanoic acid 54 55 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.7133 1.8068 1.1613 O.3 1 UNL1111 -0.5643 2 O 0.9992 -2.6794 -1.5755 O.3 1 UNL1111 -0.5776 3 O -1.4645 -3.9065 1.5379 O.3 1 UNL1111 -0.5614 4 O -4.6336 -0.0531 1.7433 O.2 1 UNL1111 -0.5095 5 O 3.1577 -2.8732 -1.0483 O.2 1 UNL1111 -0.5056 6 O -2.6805 -3.9696 -0.3278 O.2 1 UNL1111 -0.5212 7 O 4.0290 2.1026 2.9024 O.3 1 UNL1111 -0.5635 8 O 3.2617 0.0440 2.5430 O.2 1 UNL1111 -0.5194 9 N -1.1944 2.5145 -0.5735 N.2 1 UNL1111 -0.4015 10 N 2.3868 1.9919 -2.0547 N.2 1 UNL1111 -0.3645 11 C -0.6997 1.1187 -0.6590 C.3 1 UNL1111 0.0072 12 C -1.9745 0.2643 -0.6884 C.2 1 UNL1111 -0.0032 13 C 0.1782 0.9212 -1.9030 C.3 1 UNL1111 -0.2848 14 C 1.6236 1.0468 -1.5772 C.2 1 UNL1111 0.1786 15 C -3.0356 1.1007 -0.6009 C.2 1 UNL1111 -0.1401 16 C 2.3817 0.1077 -0.7010 C.2 1 UNL1111 -0.1162 17 C -1.9500 -1.2072 -0.7710 C.3 1 UNL1111 -0.2778 18 C 3.6603 0.5599 -0.6546 C.2 1 UNL1111 -0.0096 19 C -2.4972 2.4927 -0.5372 C.2 1 UNL1111 0.2109 20 C 3.7498 1.8021 -1.5227 C.3 1 UNL1111 -0.1671 21 C -4.4743 0.7779 -0.5475 C.3 1 UNL1111 -0.3303 22 C 4.8179 0.0032 0.0731 C.3 1 UNL1111 -0.2719 23 C 1.8169 -1.0925 -0.0547 C.3 1 UNL1111 -0.3423 24 C -2.0382 -1.8237 0.6306 C.3 1 UNL1111 -0.3379 25 C -3.3486 3.6961 -0.4453 C.3 1 UNL1111 -0.4606 26 C 5.1826 0.8745 1.2807 C.3 1 UNL1111 -0.3364 27 C -4.9089 0.7478 0.8900 C.2 1 UNL1111 0.6585 28 C 2.1182 -2.2886 -0.9080 C.2 1 UNL1111 0.6633 29 C -2.1253 -3.3100 0.5112 C.2 1 UNL1111 0.6564 30 C 4.0583 0.9027 2.2685 C.2 1 UNL1111 0.6586 31 H -0.1214 0.9165 0.2821 H 1 UNL1111 0.1815 32 H -0.1016 1.6761 -2.6794 H 1 UNL1111 0.1935 33 H -0.0132 -0.0706 -2.3695 H 1 UNL1111 0.1741 34 H -1.0333 -1.5763 -1.2904 H 1 UNL1111 0.1825 35 H -2.7910 -1.5851 -1.3997 H 1 UNL1111 0.1747 36 H 4.4654 1.6886 -2.3633 H 1 UNL1111 0.1782 37 H 4.0497 2.7092 -0.9560 H 1 UNL1111 0.1816 38 H -5.0735 1.5185 -1.1293 H 1 UNL1111 0.1919 39 H -4.6912 -0.2134 -1.0144 H 1 UNL1111 0.1920 40 H 5.6967 -0.0925 -0.6024 H 1 UNL1111 0.1657 41 H 4.6069 -1.0434 0.4060 H 1 UNL1111 0.1871 42 H 0.7212 -0.9966 0.1236 H 1 UNL1111 0.1909 43 H 2.2599 -1.2455 0.9671 H 1 UNL1111 0.2191 44 H -2.9423 -1.4482 1.1741 H 1 UNL1111 0.2089 45 H -1.1817 -1.5173 1.2684 H 1 UNL1111 0.1850 46 H -2.7664 4.5879 -0.1543 H 1 UNL1111 0.1820 47 H -4.1568 3.5735 0.2941 H 1 UNL1111 0.1758 48 H -3.8191 3.9262 -1.4142 H 1 UNL1111 0.1697 49 H 5.4499 1.9062 0.9615 H 1 UNL1111 0.1837 50 H 6.0937 0.4780 1.7826 H 1 UNL1111 0.1831 51 H -6.0309 1.8391 2.0984 H 1 UNL1111 0.3587 52 H 1.1288 -3.4719 -2.1516 H 1 UNL1111 0.3602 53 H -1.5073 -4.8929 1.5202 H 1 UNL1111 0.3533 54 H 3.2990 2.1878 3.5658 H 1 UNL1111 0.3597 @BOND 1 1 27 1 2 1 51 1 3 2 28 1 4 2 52 1 5 3 29 1 6 3 53 1 7 4 27 2 8 5 28 2 9 6 29 2 10 7 30 1 11 7 54 1 12 8 30 2 13 9 11 1 14 9 19 2 15 10 14 2 16 10 20 1 17 11 12 1 18 11 13 1 19 11 31 1 20 12 15 2 21 12 17 1 22 13 14 1 23 13 32 1 24 13 33 1 25 14 16 1 26 15 19 1 27 15 21 1 28 16 18 2 29 16 23 1 30 17 24 1 31 17 34 1 32 17 35 1 33 18 20 1 34 18 22 1 35 19 25 1 36 20 36 1 37 20 37 1 38 21 27 1 39 21 38 1 40 21 39 1 41 22 26 1 42 22 40 1 43 22 41 1 44 23 28 1 45 23 42 1 46 23 43 1 47 24 29 1 48 24 44 1 49 24 45 1 50 25 46 1 51 25 47 1 52 25 48 1 53 26 30 1 54 26 49 1 55 26 50 1