@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 4.0894 -0.3034 2.3616 C.3 1 UNL111111111 -0.4278 2 C 4.5862 -1.6598 1.8577 C.3 1 UNL111111111 -0.2586 3 C 4.0540 -1.9840 0.5172 C.2 1 UNL111111111 -0.0188 4 C 4.7207 -2.4144 -0.5720 C.2 1 UNL111111111 -0.1211 5 C 6.1524 -2.6838 -0.7649 C.3 1 UNL111111111 -0.4302 6 C 3.7525 -2.6244 -1.6998 C.2 1 UNL111111111 0.5752 7 O 3.9410 -3.0477 -2.8126 O.2 1 UNL111111111 -0.5036 8 N 2.5034 -2.2059 -1.2353 N.am 1 UNL111111111 -0.6361 9 C 2.5683 -1.8287 0.1920 C.3 1 UNL111111111 0.0790 10 C 1.6737 -2.7305 1.0652 C.3 1 UNL111111111 -0.3089 11 C 0.2448 -2.4582 0.7953 C.ar 1 UNL111111111 0.0320 12 N -0.2938 -1.2124 1.0243 N.ar 1 UNL111111111 -0.2733 13 C -0.7689 -3.2882 0.2727 C.ar 1 UNL111111111 -0.0806 14 C -0.6148 -4.7081 -0.0890 C.3 1 UNL111111111 -0.4240 15 C -1.9432 -2.5036 0.1683 C.ar 1 UNL111111111 -0.0615 16 C -3.2687 -2.9399 -0.3165 C.3 1 UNL111111111 -0.2437 17 C -4.1722 -3.2853 0.8764 C.3 1 UNL111111111 -0.3395 18 C -5.5834 -3.4580 0.4228 C.2 1 UNL111111111 0.6467 19 O -6.2859 -4.1762 1.3402 O.3 1 UNL111111111 -0.5716 20 O -6.1186 -3.0527 -0.5751 O.2 1 UNL111111111 -0.5111 21 C -1.6266 -1.1991 0.6138 C.ar 1 UNL111111111 -0.0279 22 C -2.4205 -0.0084 0.5927 C.2 1 UNL111111111 -0.0526 23 C -1.9327 1.2392 0.7779 C.2 1 UNL111111111 0.0232 24 N -0.5551 1.5063 1.0643 N.2 1 UNL111111111 -0.4644 25 C -2.6160 2.5488 0.6501 C.2 1 UNL111111111 -0.0432 26 C -4.0539 2.6917 0.3495 C.3 1 UNL111111111 -0.2565 27 C -4.2890 2.5064 -1.1558 C.3 1 UNL111111111 -0.3370 28 C -5.7251 2.7515 -1.4873 C.2 1 UNL111111111 0.6468 29 O -6.6070 3.1682 -0.7849 O.2 1 UNL111111111 -0.5070 30 O -5.9596 2.4381 -2.7892 O.3 1 UNL111111111 -0.5657 31 C -1.6714 3.5190 0.8167 C.2 1 UNL111111111 -0.0754 32 C -1.7970 4.9813 0.7732 C.3 1 UNL111111111 -0.4326 33 C -0.3811 2.8140 1.0595 C.2 1 UNL111111111 0.2250 34 C 0.9007 3.4308 1.3020 C.2 1 UNL111111111 -0.3100 35 C 2.0559 3.0390 0.7296 C.2 1 UNL111111111 0.2390 36 C 2.3509 2.0854 -0.3903 C.2 1 UNL111111111 0.0381 37 C 1.3222 1.4768 -1.2437 C.3 1 UNL111111111 -0.4468 38 C 3.6928 1.9510 -0.5135 C.2 1 UNL111111111 -0.1287 39 C 4.4853 1.1302 -1.4485 C.3 1 UNL111111111 -0.2448 40 C 4.6801 1.8589 -2.7814 C.3 1 UNL111111111 -0.4233 41 C 4.3662 2.8496 0.4779 C.2 1 UNL111111111 0.5740 42 O 5.5236 3.0369 0.7327 O.2 1 UNL111111111 -0.4554 43 N 3.3159 3.5257 1.1562 N.am 1 UNL111111111 -0.6085 44 H 4.3181 0.4949 1.6429 H 1 UNL111111111 0.1541 45 H 3.0083 -0.2964 2.5374 H 1 UNL111111111 0.1451 46 H 4.5748 -0.0309 3.3062 H 1 UNL111111111 0.1480 47 H 5.6993 -1.6631 1.8435 H 1 UNL111111111 0.1560 48 H 4.3080 -2.4593 2.5797 H 1 UNL111111111 0.1520 49 H 6.3905 -2.8902 -1.8243 H 1 UNL111111111 0.1771 50 H 6.7793 -1.8339 -0.4534 H 1 UNL111111111 0.1613 51 H 6.4842 -3.5631 -0.1908 H 1 UNL111111111 0.1597 52 H 1.6316 -2.3589 -1.6960 H 1 UNL111111111 0.3314 53 H 2.2686 -0.7510 0.2949 H 1 UNL111111111 0.1649 54 H 1.9108 -3.8003 0.8771 H 1 UNL111111111 0.1757 55 H 1.9128 -2.5665 2.1391 H 1 UNL111111111 0.1710 56 H 0.1912 -0.3889 1.3507 H 1 UNL111111111 0.3479 57 H -0.7926 -5.3636 0.7782 H 1 UNL111111111 0.1555 58 H -1.3223 -5.0161 -0.8735 H 1 UNL111111111 0.1568 59 H 0.3930 -4.9356 -0.4667 H 1 UNL111111111 0.1534 60 H -3.7443 -2.1525 -0.9449 H 1 UNL111111111 0.1690 61 H -3.1782 -3.8180 -0.9920 H 1 UNL111111111 0.1583 62 H -3.8041 -4.1979 1.3946 H 1 UNL111111111 0.1855 63 H -4.1252 -2.4859 1.6503 H 1 UNL111111111 0.1876 64 H -7.2347 -4.3092 1.1016 H 1 UNL111111111 0.3556 65 H -3.4854 -0.1505 0.3666 H 1 UNL111111111 0.1738 66 H -4.6610 1.9611 0.9291 H 1 UNL111111111 0.1681 67 H -4.4374 3.6856 0.6756 H 1 UNL111111111 0.1713 68 H -3.6439 3.1990 -1.7422 H 1 UNL111111111 0.1862 69 H -3.9819 1.4890 -1.4864 H 1 UNL111111111 0.1886 70 H -6.8985 2.5690 -3.0682 H 1 UNL111111111 0.3572 71 H -1.6237 5.4298 1.7656 H 1 UNL111111111 0.1633 72 H -1.0603 5.4319 0.0878 H 1 UNL111111111 0.1645 73 H -2.7929 5.3120 0.4412 H 1 UNL111111111 0.1621 74 H 0.8857 4.2291 2.0488 H 1 UNL111111111 0.1823 75 H 0.5179 2.1867 -1.4954 H 1 UNL111111111 0.1699 76 H 1.7363 1.0988 -2.1931 H 1 UNL111111111 0.1743 77 H 0.8263 0.6205 -0.7520 H 1 UNL111111111 0.1841 78 H 5.4783 0.8849 -1.0091 H 1 UNL111111111 0.1603 79 H 3.9923 0.1469 -1.6255 H 1 UNL111111111 0.1649 80 H 5.2338 1.2326 -3.4910 H 1 UNL111111111 0.1495 81 H 3.7207 2.1162 -3.2438 H 1 UNL111111111 0.1458 82 H 5.2462 2.7887 -2.6487 H 1 UNL111111111 0.1488 83 H 3.4427 4.1749 1.9040 H 1 UNL111111111 0.3302 @BOND 1 1 2 1 2 1 44 1 3 1 45 1 4 1 46 1 5 2 47 1 6 2 48 1 7 3 2 1 8 3 9 1 9 4 6 1 10 4 3 2 11 5 4 1 12 5 49 1 13 5 50 1 14 5 51 1 15 6 8 am 16 7 6 2 17 8 9 1 18 8 52 1 19 9 10 1 20 9 53 1 21 10 11 1 22 10 54 1 23 10 55 1 24 11 13 ar 25 11 12 ar 26 12 21 ar 27 12 56 1 28 13 15 ar 29 14 13 1 30 14 57 1 31 14 58 1 32 14 59 1 33 15 21 ar 34 15 16 1 35 16 17 1 36 16 60 1 37 16 61 1 38 17 18 1 39 17 62 1 40 17 63 1 41 18 19 1 42 19 64 1 43 20 18 2 44 21 22 1 45 22 23 2 46 22 65 1 47 23 25 1 48 24 33 2 49 24 23 1 50 25 26 1 51 26 27 1 52 26 66 1 53 26 67 1 54 27 68 1 55 27 69 1 56 28 27 1 57 29 28 2 58 30 28 1 59 30 70 1 60 31 25 2 61 31 32 1 62 32 71 1 63 32 72 1 64 32 73 1 65 33 31 1 66 34 35 2 67 34 33 1 68 34 74 1 69 35 36 1 70 36 38 2 71 36 37 1 72 37 75 1 73 37 76 1 74 37 77 1 75 38 39 1 76 39 40 1 77 39 78 1 78 39 79 1 79 40 80 1 80 40 81 1 81 40 82 1 82 41 38 1 83 42 41 2 84 43 35 1 85 43 41 am 86 43 83 1