@MOLECULE 3-[2-[(e)-[(5e)-3-(2-carboxyethyl)-4-methyl-5-[(3-methyl-5-oxo-4-vinyl-pyrrol-2-yl)methylene]pyrrol-2-ylidene]methyl]-4-methyl-5-[(e)-(4-methyl-5-oxo-3-vinyl-pyrrol-2-ylidene)methyl]-1h-pyrrol-3-yl]propanoic acid 77 80 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4194 5.8391 -0.1475 O.3 1 UNL11 -0.5819 2 O -1.3872 -3.2071 -2.0402 O.3 1 UNL11 -0.5726 3 O -0.7177 5.1306 -1.3948 O.2 1 UNL11 -0.5104 4 O -0.5668 -1.6520 -3.4088 O.2 1 UNL11 -0.5053 5 O -8.4833 -2.9464 0.4359 O.2 1 UNL11 -0.4534 6 O 8.4599 -2.6822 0.6014 O.2 1 UNL11 -0.3399 7 N -1.9270 -0.7932 0.9729 N.ar 1 UNL11 -0.3289 8 N 2.4367 0.5129 1.9840 N.ar 1 UNL11 -0.5253 9 N -6.2126 -2.7106 0.1423 N.am 1 UNL11 -0.5993 10 N 6.5144 -1.6814 1.4708 N.am 1 UNL11 -0.4721 11 C -1.7032 1.1002 -0.2420 C.ar 1 UNL11 -0.1271 12 C -1.1331 0.3337 0.7809 C.ar 1 UNL11 0.0620 13 C 1.8441 -0.2837 -0.1102 C.ar 1 UNL11 -0.0495 14 C 1.3034 0.2773 1.1581 C.ar 1 UNL11 0.2288 15 C -2.8612 0.4064 -0.7049 C.ar 1 UNL11 -0.0411 16 C 3.1854 -0.4528 0.0172 C.ar 1 UNL11 0.0023 17 C -2.9887 -0.7538 0.0665 C.ar 1 UNL11 0.0209 18 C 0.0535 0.5478 1.5767 C.2 1 UNL11 -0.3127 19 C -1.2115 2.4025 -0.7358 C.3 1 UNL11 -0.2277 20 C 3.6024 0.0034 1.3733 C.ar 1 UNL11 0.2445 21 C 1.0237 -0.5810 -1.3017 C.3 1 UNL11 -0.2625 22 C -2.0581 3.5302 -0.1262 C.3 1 UNL11 -0.3359 23 C -3.7436 0.8212 -1.8089 C.3 1 UNL11 -0.4233 24 C -3.9540 -1.8245 0.0024 C.2 1 UNL11 -0.2668 25 C 0.4489 -2.0008 -1.2205 C.3 1 UNL11 -0.3318 26 C 4.1349 -1.0008 -0.9606 C.3 1 UNL11 -0.4501 27 C 4.8058 -0.0041 1.9749 C.2 1 UNL11 -0.3606 28 C -5.2579 -1.6704 0.2883 C.2 1 UNL11 0.2082 29 C 6.0173 -0.4853 1.3491 C.2 1 UNL11 0.2808 30 C -6.0204 -0.4867 0.7932 C.2 1 UNL11 -0.0318 31 C -7.3298 -0.8186 0.9061 C.2 1 UNL11 -0.0729 32 C 6.8919 0.4117 0.4694 C.2 1 UNL11 -0.0096 33 C -1.6189 4.8552 -0.6484 C.2 1 UNL11 0.6477 34 C -0.5090 -2.2127 -2.3475 C.2 1 UNL11 0.6534 35 C -7.5047 -2.2531 0.4892 C.2 1 UNL11 0.5690 36 C 7.9430 -0.3389 0.0738 C.2 1 UNL11 -0.1819 37 C -5.3770 0.7640 1.1339 C.2 1 UNL11 -0.1194 38 C -8.4855 -0.0395 1.3607 C.3 1 UNL11 -0.4306 39 C 7.7595 -1.7259 0.7006 C.2 1 UNL11 0.5308 40 C 6.5363 1.8048 0.1917 C.3 1 UNL11 -0.4456 41 C 9.0900 -0.0896 -0.7526 C.2 1 UNL11 -0.1148 42 C -5.8785 1.9592 0.8119 C.2 1 UNL11 -0.2904 43 C 9.3372 1.0642 -1.3831 C.2 1 UNL11 -0.2815 44 H -0.1289 0.9654 2.5694 H 1 UNL11 0.1741 45 H -1.2562 2.4477 -1.8468 H 1 UNL11 0.1631 46 H -0.1394 2.5529 -0.4825 H 1 UNL11 0.1583 47 H 1.6130 -0.4625 -2.2394 H 1 UNL11 0.1723 48 H 0.1953 0.1599 -1.4114 H 1 UNL11 0.1894 49 H -1.7736 -1.5052 1.6487 H 1 UNL11 0.3116 50 H 2.3721 0.7241 2.9569 H 1 UNL11 0.3225 51 H -1.9874 3.5113 0.9835 H 1 UNL11 0.1828 52 H -3.1374 3.3656 -0.3446 H 1 UNL11 0.1865 53 H -3.1656 1.1448 -2.6889 H 1 UNL11 0.1609 54 H -4.4033 0.0050 -2.1395 H 1 UNL11 0.1554 55 H -4.3935 1.6600 -1.5135 H 1 UNL11 0.1551 56 H -3.5538 -2.7885 -0.3284 H 1 UNL11 0.1823 57 H 1.2585 -2.7614 -1.2633 H 1 UNL11 0.1838 58 H -0.0562 -2.1659 -0.2435 H 1 UNL11 0.1855 59 H 4.9516 -0.2942 -1.1846 H 1 UNL11 0.1679 60 H 3.6611 -1.2552 -1.9217 H 1 UNL11 0.1710 61 H 4.6080 -1.9278 -0.5843 H 1 UNL11 0.1842 62 H 4.9386 0.3393 3.0042 H 1 UNL11 0.1956 63 H -5.9936 -3.6278 -0.1856 H 1 UNL11 0.3330 64 H -4.4255 0.6661 1.6698 H 1 UNL11 0.1697 65 H -9.1581 -0.6413 1.9979 H 1 UNL11 0.1753 66 H -8.1944 0.8525 1.9375 H 1 UNL11 0.1648 67 H -9.0986 0.3051 0.5091 H 1 UNL11 0.1717 68 H 6.3936 1.9856 -0.8882 H 1 UNL11 0.1717 69 H 7.3261 2.5006 0.5274 H 1 UNL11 0.1750 70 H 5.6044 2.1176 0.6928 H 1 UNL11 0.1722 71 H 9.7839 -0.9375 -0.8438 H 1 UNL11 0.1694 72 H -2.1799 6.7442 -0.4572 H 1 UNL11 0.3548 73 H -2.0474 -3.3815 -2.7546 H 1 UNL11 0.3554 74 H -5.3971 2.8904 1.0702 H 1 UNL11 0.1483 75 H -6.7956 2.0960 0.2586 H 1 UNL11 0.1507 76 H 10.2107 1.2208 -1.9994 H 1 UNL11 0.1493 77 H 8.6992 1.9316 -1.3370 H 1 UNL11 0.1448 @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