@MOLECULE 3-[2-[(z)-[3-(2-carboxyethyl)-5-[(e)-(4-ethyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[[(2r)-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1h-pyrrol-3-yl]propanoic acid 83 86 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4624 3.7712 -1.0736 C.3 1 UNL111111111 -0.2568 2 C -4.9239 3.9804 0.3728 C.3 1 UNL111111111 -0.4278 3 C -3.8487 2.4355 -1.2382 C.2 1 UNL111111111 -0.0387 4 C -4.4584 1.2406 -1.3668 C.2 1 UNL111111111 -0.0988 5 C -5.8801 0.8771 -1.3775 C.3 1 UNL111111111 -0.4384 6 C -3.4185 0.1682 -1.5114 C.2 1 UNL111111111 0.5913 7 O -3.5509 -1.0282 -1.6108 O.2 1 UNL111111111 -0.5345 8 N -2.1824 0.8055 -1.5033 N.am 1 UNL111111111 -0.6298 9 C -2.3275 2.2630 -1.2956 C.3 1 UNL111111111 0.0853 10 C -1.6614 2.7590 0.0086 C.3 1 UNL111111111 -0.3060 11 C -0.2097 2.4764 0.0179 C.ar 1 UNL111111111 0.0305 12 C 0.9137 3.2900 -0.2165 C.ar 1 UNL111111111 -0.0750 13 C 0.9044 4.7351 -0.5046 C.3 1 UNL111111111 -0.4224 14 N 0.2376 1.1961 0.2742 N.ar 1 UNL111111111 -0.2902 15 C 1.6231 1.1455 0.1321 C.ar 1 UNL111111111 -0.0050 16 C 2.0626 2.4579 -0.1423 C.ar 1 UNL111111111 -0.0744 17 C 3.4661 2.8762 -0.3339 C.3 1 UNL111111111 -0.2414 18 C 4.1469 3.0724 1.0279 C.3 1 UNL111111111 -0.3382 19 C 5.5337 3.5906 0.8426 C.2 1 UNL111111111 0.6465 20 O 6.2348 3.4740 2.0039 O.3 1 UNL111111111 -0.5732 21 O 6.0494 4.0656 -0.1341 O.2 1 UNL111111111 -0.5115 22 C 2.3494 -0.0903 0.2020 C.2 1 UNL111111111 -0.0756 23 C 1.7676 -1.3080 0.1351 C.2 1 UNL111111111 0.0462 24 C 2.3798 -2.6604 0.1695 C.2 1 UNL111111111 -0.0514 25 C 3.8297 -2.8875 0.3252 C.3 1 UNL111111111 -0.2564 26 C 4.5358 -2.6941 -1.0233 C.3 1 UNL111111111 -0.3371 27 C 6.0130 -2.8322 -0.8553 C.2 1 UNL111111111 0.6462 28 O 6.6474 -3.0818 0.1350 O.2 1 UNL111111111 -0.5096 29 O 6.6373 -2.6293 -2.0463 O.3 1 UNL111111111 -0.5672 30 N 0.3545 -1.4896 -0.0239 N.2 1 UNL111111111 -0.4894 31 C 0.1055 -2.7838 -0.0877 C.2 1 UNL111111111 0.2531 32 C 1.3736 -3.5679 0.0252 C.2 1 UNL111111111 -0.0642 33 C 1.4141 -5.0347 -0.0178 C.3 1 UNL111111111 -0.4343 34 C -1.2126 -3.3147 -0.3208 C.2 1 UNL111111111 -0.3362 35 C -2.3381 -2.8628 0.2700 C.2 1 UNL111111111 0.2732 36 C -2.5386 -1.9582 1.4495 C.2 1 UNL111111111 0.0301 37 C -1.4636 -1.5653 2.3723 C.3 1 UNL111111111 -0.4377 38 N -3.6371 -3.2385 -0.1556 N.am 1 UNL111111111 -0.5594 39 C -4.6008 -2.4035 0.4826 C.2 1 UNL111111111 0.5936 40 O -5.7671 -2.3969 0.1998 O.2 1 UNL111111111 -0.4659 41 C -3.8536 -1.6565 1.5498 C.2 1 UNL111111111 -0.1323 42 C -4.5666 -0.7805 2.4988 C.3 1 UNL111111111 -0.2365 43 C -4.1770 0.6855 2.2781 C.3 1 UNL111111111 -0.4321 44 H -4.0838 3.9467 1.0747 H 1 UNL111111111 0.1436 45 H -5.4179 4.9503 0.4941 H 1 UNL111111111 0.1421 46 H -1.8910 2.8016 -2.1751 H 1 UNL111111111 0.1634 47 H -6.0653 -0.0517 -0.8002 H 1 UNL111111111 0.1899 48 H -6.5294 1.6588 -0.9639 H 1 UNL111111111 0.1521 49 H -6.2302 0.6599 -2.4015 H 1 UNL111111111 0.1716 50 H -1.2959 0.3457 -1.4627 H 1 UNL111111111 0.3405 51 H -1.8462 3.8494 0.1158 H 1 UNL111111111 0.1690 52 H -2.1613 2.2894 0.8851 H 1 UNL111111111 0.1676 53 H -0.3438 0.3751 0.3738 H 1 UNL111111111 0.3467 54 H 1.6441 5.2754 0.1058 H 1 UNL111111111 0.1544 55 H 1.1540 4.9327 -1.5598 H 1 UNL111111111 0.1579 56 H -0.0718 5.1985 -0.3106 H 1 UNL111111111 0.1444 57 H 3.4378 -0.0013 0.2900 H 1 UNL111111111 0.1711 58 H 4.0258 2.1320 -0.9409 H 1 UNL111111111 0.1598 59 H 3.5226 3.8172 -0.9262 H 1 UNL111111111 0.1663 60 H 3.5616 3.7818 1.6547 H 1 UNL111111111 0.1838 61 H 4.1521 2.1246 1.6092 H 1 UNL111111111 0.1868 62 H 7.1627 3.8052 1.9443 H 1 UNL111111111 0.3550 63 H 4.2619 -2.2016 1.0888 H 1 UNL111111111 0.1690 64 H 4.0397 -3.9060 0.7218 H 1 UNL111111111 0.1657 65 H 4.1647 -3.4310 -1.7708 H 1 UNL111111111 0.1877 66 H 4.2881 -1.7026 -1.4655 H 1 UNL111111111 0.1906 67 H 7.6211 -2.7047 -1.9990 H 1 UNL111111111 0.3562 68 H -1.2640 -4.0734 -1.1069 H 1 UNL111111111 0.1882 69 H 1.2258 -5.4115 -1.0373 H 1 UNL111111111 0.1655 70 H 2.3828 -5.4440 0.3042 H 1 UNL111111111 0.1579 71 H 0.6416 -5.4809 0.6308 H 1 UNL111111111 0.1660 72 H -3.8063 -3.6380 -1.0632 H 1 UNL111111111 0.3319 73 H -0.9423 -0.6547 2.0342 H 1 UNL111111111 0.1709 74 H -1.8439 -1.3568 3.3847 H 1 UNL111111111 0.1633 75 H -0.6894 -2.3442 2.4665 H 1 UNL111111111 0.1697 76 H -5.6686 -0.8952 2.3831 H 1 UNL111111111 0.1620 77 H -4.3470 -1.0779 3.5470 H 1 UNL111111111 0.1498 78 H -4.3857 0.9965 1.2450 H 1 UNL111111111 0.1551 79 H -4.7410 1.3484 2.9416 H 1 UNL111111111 0.1390 80 H -3.1101 0.8463 2.4670 H 1 UNL111111111 0.1432 81 H -5.3313 3.8798 -1.7605 H 1 UNL111111111 0.1562 82 H -5.6388 3.2060 0.6786 H 1 UNL111111111 0.1523 83 H -3.7601 4.5783 -1.3672 H 1 UNL111111111 0.1455 @BOND 1 1 2 1 2 1 3 1 3 1 81 1 4 1 83 1 5 2 82 1 6 2 44 1 7 2 45 1 8 3 9 1 9 3 4 2 10 4 5 1 11 4 6 1 12 5 48 1 13 5 49 1 14 5 47 1 15 6 7 2 16 6 8 am 17 8 9 1 18 8 50 1 19 9 10 1 20 9 46 1 21 10 11 1 22 10 52 1 23 10 51 1 24 11 12 ar 25 11 14 ar 26 12 13 1 27 12 16 ar 28 13 54 1 29 13 55 1 30 13 56 1 31 14 15 ar 32 14 53 1 33 15 16 ar 34 15 22 1 35 16 17 1 36 17 18 1 37 17 58 1 38 17 59 1 39 18 19 1 40 18 61 1 41 18 60 1 42 19 20 1 43 19 21 2 44 20 62 1 45 22 23 2 46 22 57 1 47 23 24 1 48 23 30 1 49 24 25 1 50 24 32 2 51 25 63 1 52 25 64 1 53 25 26 1 54 26 65 1 55 26 66 1 56 26 27 1 57 27 29 1 58 27 28 2 59 29 67 1 60 30 31 2 61 31 32 1 62 31 34 1 63 32 33 1 64 33 71 1 65 33 69 1 66 33 70 1 67 34 68 1 68 34 35 2 69 35 36 1 70 35 38 1 71 36 37 1 72 36 41 2 73 37 73 1 74 37 74 1 75 37 75 1 76 38 72 1 77 38 39 am 78 39 40 2 79 39 41 1 80 41 42 1 81 42 76 1 82 42 77 1 83 42 43 1 84 43 78 1 85 43 79 1 86 43 80 1