@MOLECULE 3-[(2e,5z)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(z)-(4-methyl-5-oxo-3-vinyl-pyrrol-2-ylidene)methyl]-1h-pyrrol-2-yl]methylene]-4-methyl-5-[(3-methyl-5-oxo-4-vinyl-pyrrol-2-yl)methylene]pyrrol-3-yl]propanoic acid 77 80 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0709 5.1623 -3.7240 O.3 1 UNL11 -0.5738 2 O 2.8624 -0.3922 3.7591 O.3 1 UNL11 -0.5682 3 O -0.4770 5.5875 -1.6093 O.2 1 UNL11 -0.5137 4 O 2.2172 1.7338 3.9311 O.2 1 UNL11 -0.5066 5 O 5.0497 -3.2456 -3.2748 O.2 1 UNL11 -0.4472 6 O -6.0289 -2.1263 -2.8883 O.2 1 UNL11 -0.3722 7 N 2.0330 -0.2432 -0.2680 N.ar 1 UNL11 -0.3311 8 N -2.6616 -0.2594 0.0982 N.ar 1 UNL11 -0.4620 9 N 4.4281 -1.6588 -1.7252 N.am 1 UNL11 -0.5965 10 N -5.0509 -1.2360 -0.9532 N.am 1 UNL11 -0.6000 11 C 1.4563 1.9356 -0.4516 C.ar 1 UNL11 -0.1185 12 C 0.9624 0.6247 -0.4501 C.ar 1 UNL11 0.0490 13 C -1.3370 0.6960 1.7436 C.ar 1 UNL11 -0.0308 14 C -1.3376 0.2033 0.3344 C.ar 1 UNL11 0.1932 15 C 2.8606 1.8649 -0.2133 C.ar 1 UNL11 -0.0347 16 C -2.5846 0.5432 2.2580 C.ar 1 UNL11 -0.0352 17 C 3.1980 0.5118 -0.0947 C.ar 1 UNL11 0.0121 18 C -0.3863 0.1336 -0.6130 C.2 1 UNL11 -0.2483 19 C 0.6713 3.1653 -0.6825 C.3 1 UNL11 -0.2323 20 C -3.4580 -0.0632 1.2116 C.ar 1 UNL11 0.3096 21 C -0.1478 1.2279 2.4372 C.3 1 UNL11 -0.2665 22 C 0.6895 3.5200 -2.1768 C.3 1 UNL11 -0.3355 23 C 3.7835 3.0064 -0.0994 C.3 1 UNL11 -0.4257 24 C 4.4643 -0.1142 0.1890 C.2 1 UNL11 -0.2437 25 C 0.7160 0.0730 2.9592 C.3 1 UNL11 -0.3329 26 C -3.1024 0.8782 3.5915 C.3 1 UNL11 -0.4375 27 C -4.7849 -0.3743 1.3101 C.2 1 UNL11 -0.4283 28 C 4.9856 -1.1160 -0.5400 C.2 1 UNL11 0.1774 29 C -5.5332 -0.9312 0.2396 C.2 1 UNL11 0.3122 30 C 6.2182 -1.9089 -0.2625 C.2 1 UNL11 -0.0389 31 C 6.3777 -2.8358 -1.2369 C.2 1 UNL11 -0.0672 32 C -7.0213 -1.2501 0.3239 C.2 1 UNL11 -0.0138 33 C 0.0323 4.8399 -2.4015 C.2 1 UNL11 0.6475 34 C 1.9604 0.6119 3.5853 C.2 1 UNL11 0.6500 35 C 5.2651 -2.6778 -2.2399 C.2 1 UNL11 0.5686 36 C -7.3824 -1.7625 -0.8716 C.2 1 UNL11 -0.1727 37 C 7.0316 -1.6482 0.9070 C.2 1 UNL11 -0.1326 38 C 7.3975 -3.8722 -1.4193 C.3 1 UNL11 -0.4321 39 C -6.1278 -1.7672 -1.7552 C.2 1 UNL11 0.5595 40 C -7.8140 -0.9892 1.5296 C.3 1 UNL11 -0.4409 41 C -8.6296 -2.2383 -1.4039 C.2 1 UNL11 -0.1064 42 C 7.4058 -2.6064 1.7579 C.2 1 UNL11 -0.2740 43 C -9.6034 -2.7765 -0.6629 C.2 1 UNL11 -0.2919 44 H -0.6084 -0.2985 -1.5965 H 1 UNL11 0.1880 45 H 1.0777 4.0112 -0.0841 H 1 UNL11 0.1638 46 H -0.3785 3.0476 -0.3354 H 1 UNL11 0.1591 47 H -0.4325 1.9010 3.2769 H 1 UNL11 0.1697 48 H 0.4565 1.8815 1.7616 H 1 UNL11 0.1925 49 H 1.9752 -1.2334 -0.1820 H 1 UNL11 0.3154 50 H -3.0127 -0.6397 -0.7780 H 1 UNL11 0.3757 51 H 0.1836 2.7283 -2.7731 H 1 UNL11 0.1878 52 H 1.7326 3.5370 -2.5640 H 1 UNL11 0.1860 53 H 3.6428 3.5332 0.8593 H 1 UNL11 0.1628 54 H 4.8373 2.6977 -0.1493 H 1 UNL11 0.1534 55 H 3.6232 3.7450 -0.8994 H 1 UNL11 0.1573 56 H 4.9952 0.2764 1.0605 H 1 UNL11 0.1827 57 H 0.1561 -0.5413 3.6976 H 1 UNL11 0.1825 58 H 0.9735 -0.6297 2.1351 H 1 UNL11 0.1883 59 H -3.9582 1.5727 3.5305 H 1 UNL11 0.1698 60 H -2.3499 1.3570 4.2365 H 1 UNL11 0.1654 61 H -3.4583 -0.0189 4.1258 H 1 UNL11 0.1670 62 H -5.3060 -0.1905 2.2470 H 1 UNL11 0.1842 63 H 3.6487 -1.2478 -2.1988 H 1 UNL11 0.3360 64 H 7.3142 -0.6012 1.0518 H 1 UNL11 0.1607 65 H 7.8129 -3.8592 -2.4431 H 1 UNL11 0.1768 66 H 8.2402 -3.7662 -0.7193 H 1 UNL11 0.1627 67 H 6.9747 -4.8823 -1.2752 H 1 UNL11 0.1727 68 H -7.7080 -1.8060 2.2645 H 1 UNL11 0.1696 69 H -8.8905 -0.8959 1.3062 H 1 UNL11 0.1701 70 H -7.5107 -0.0594 2.0362 H 1 UNL11 0.1641 71 H -8.7262 -2.1516 -2.4950 H 1 UNL11 0.1692 72 H -0.3537 6.0279 -3.9351 H 1 UNL11 0.3547 73 H 3.7118 -0.0972 4.1669 H 1 UNL11 0.3545 74 H 8.0063 -2.4209 2.6354 H 1 UNL11 0.1460 75 H 7.1290 -3.6453 1.6485 H 1 UNL11 0.1517 76 H -10.5312 -3.1368 -1.0811 H 1 UNL11 0.1483 77 H -9.5427 -2.9132 0.4051 H 1 UNL11 0.1441 @BOND 1 1 33 1 2 1 72 1 3 2 34 1 4 2 73 1 5 3 33 2 6 4 34 2 7 5 35 2 8 6 39 2 9 7 12 ar 10 7 17 ar 11 7 49 1 12 8 14 ar 13 8 20 ar 14 8 50 1 15 9 28 1 16 9 35 am 17 9 63 1 18 10 29 2 19 10 39 1 20 11 12 ar 21 11 15 ar 22 11 19 1 23 12 18 1 24 13 14 ar 25 13 16 ar 26 13 21 1 27 14 18 2 28 15 17 ar 29 15 23 1 30 16 20 ar 31 16 26 1 32 17 24 1 33 18 44 1 34 19 22 1 35 19 45 1 36 19 46 1 37 20 27 2 38 21 25 1 39 21 47 1 40 21 48 1 41 22 33 1 42 22 51 1 43 22 52 1 44 23 53 1 45 23 54 1 46 23 55 1 47 24 28 2 48 24 56 1 49 25 34 1 50 25 57 1 51 25 58 1 52 26 59 1 53 26 60 1 54 26 61 1 55 27 29 1 56 27 62 1 57 28 30 1 58 29 32 1 59 30 31 2 60 30 37 1 61 31 35 1 62 31 38 1 63 32 36 2 64 32 40 1 65 36 39 1 66 36 41 1 67 37 42 2 68 37 64 1 69 38 65 1 70 38 66 1 71 38 67 1 72 40 68 1 73 40 69 1 74 40 70 1 75 41 43 2 76 41 71 1 77 42 74 1 78 42 75 1 79 43 76 1 80 43 77 1