@MOLECULE 3-[(5s)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1h-pyrrol-2-yl]methyl}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1h-pyrrol-3-yl]propanoic acid 55 56 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1434 4.4107 -0.3423 O.2 1 UNL111111111 -0.5188 2 C 2.9703 3.7407 0.6420 C.2 1 UNL111111111 0.6551 3 O 2.7930 4.3353 1.8547 O.3 1 UNL111111111 -0.5722 4 C 2.9123 2.2587 0.7797 C.3 1 UNL111111111 -0.3497 5 C 2.3644 1.6278 -0.5082 C.3 1 UNL111111111 -0.2355 6 C 2.3913 0.1545 -0.3924 C.ar 1 UNL111111111 -0.0692 7 C 3.5018 -0.6982 -0.6718 C.ar 1 UNL111111111 -0.1500 8 C 4.8403 -0.2774 -1.1321 C.3 1 UNL111111111 -0.3070 9 C 5.7527 -0.2094 0.0573 C.2 1 UNL111111111 0.6640 10 O 6.5260 -1.3278 0.1274 O.3 1 UNL111111111 -0.5761 11 O 5.8632 0.6560 0.8847 O.2 1 UNL111111111 -0.5194 12 C 3.1014 -2.0163 -0.4109 C.ar 1 UNL111111111 0.1010 13 C 3.8549 -3.2755 -0.5441 C.3 1 UNL111111111 -0.4537 14 N 1.7888 -1.9852 0.0306 N.ar 1 UNL111111111 -0.3266 15 C 1.3439 -0.6613 0.0369 C.ar 1 UNL111111111 -0.0048 16 C -0.0321 -0.3342 0.4655 C.3 1 UNL111111111 -0.2890 17 C -1.0545 -0.8228 -0.5798 C.3 1 UNL111111111 0.0812 18 C -2.4418 -1.0525 0.0216 C.2 1 UNL111111111 -0.0377 19 C -2.6720 -2.0337 1.1025 C.3 1 UNL111111111 -0.3480 20 C -1.9182 -3.3117 0.8837 C.2 1 UNL111111111 0.6784 21 O -0.7492 -3.4679 0.6339 O.2 1 UNL111111111 -0.5615 22 O -2.7427 -4.3709 1.0300 O.3 1 UNL111111111 -0.5385 23 N -1.3152 0.2126 -1.6009 N.am 1 UNL111111111 -0.6191 24 C -2.6496 0.5956 -1.6110 C.2 1 UNL111111111 0.5789 25 O -3.1085 1.4429 -2.3359 O.2 1 UNL111111111 -0.5011 26 C -3.3434 -0.2458 -0.5700 C.2 1 UNL111111111 -0.1067 27 C -4.7956 -0.1114 -0.3522 C.3 1 UNL111111111 -0.2466 28 C -5.1625 1.3424 -0.0289 C.3 1 UNL111111111 -0.3450 29 C -6.5810 1.4233 0.4260 C.2 1 UNL111111111 0.6487 30 O -6.9597 2.7206 0.5629 O.3 1 UNL111111111 -0.5595 31 O -7.3488 0.5304 0.6743 O.2 1 UNL111111111 -0.5201 32 H 2.8565 5.3193 1.8275 H 1 UNL111111111 0.3521 33 H 3.9409 1.8692 0.9955 H 1 UNL111111111 0.2142 34 H 2.3109 1.9527 1.6609 H 1 UNL111111111 0.1812 35 H 1.3366 1.9971 -0.7079 H 1 UNL111111111 0.1489 36 H 2.9649 1.9705 -1.3817 H 1 UNL111111111 0.1675 37 H 5.2390 -0.9803 -1.9001 H 1 UNL111111111 0.1827 38 H 4.8032 0.7228 -1.6260 H 1 UNL111111111 0.1885 39 H 7.1339 -1.3425 0.9054 H 1 UNL111111111 0.3537 40 H 4.9352 -3.1121 -0.3699 H 1 UNL111111111 0.1870 41 H 3.5317 -4.0464 0.1695 H 1 UNL111111111 0.1587 42 H 3.7550 -3.7010 -1.5556 H 1 UNL111111111 0.1664 43 H 1.2129 -2.7706 0.2551 H 1 UNL111111111 0.3291 44 H -0.2460 -0.7998 1.4522 H 1 UNL111111111 0.1630 45 H -0.1421 0.7605 0.6323 H 1 UNL111111111 0.1802 46 H -0.6881 -1.7567 -1.0845 H 1 UNL111111111 0.1716 47 H -2.3666 -1.6014 2.0904 H 1 UNL111111111 0.2003 48 H -3.7666 -2.2498 1.2211 H 1 UNL111111111 0.2064 49 H -2.2977 -5.2511 0.9201 H 1 UNL111111111 0.3623 50 H -0.5841 0.5983 -2.1588 H 1 UNL111111111 0.3370 51 H -5.3480 -0.4407 -1.2663 H 1 UNL111111111 0.1785 52 H -5.1607 -0.7861 0.4537 H 1 UNL111111111 0.1644 53 H -4.4899 1.7670 0.7474 H 1 UNL111111111 0.1838 54 H -4.9986 1.9946 -0.9248 H 1 UNL111111111 0.2153 55 H -7.8977 2.8324 0.8547 H 1 UNL111111111 0.3558 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 32 1 5 4 5 1 6 4 33 1 7 4 34 1 8 5 6 1 9 5 35 1 10 5 36 1 11 6 15 ar 12 6 7 ar 13 7 8 1 14 7 12 ar 15 8 9 1 16 8 37 1 17 8 38 1 18 9 11 2 19 9 10 1 20 10 39 1 21 12 13 1 22 13 40 1 23 13 41 1 24 13 42 1 25 14 12 ar 26 14 43 1 27 15 14 ar 28 16 15 1 29 16 44 1 30 16 45 1 31 17 16 1 32 17 23 1 33 17 46 1 34 18 26 2 35 18 17 1 36 19 18 1 37 19 47 1 38 19 48 1 39 20 19 1 40 21 20 2 41 22 20 1 42 22 49 1 43 23 50 1 44 24 23 am 45 24 25 2 46 26 24 1 47 27 28 1 48 27 26 1 49 27 51 1 50 27 52 1 51 28 53 1 52 28 54 1 53 29 30 1 54 29 28 1 55 30 55 1 56 31 29 2