@MOLECULE n-[(4s,5r)-4,5,7-tricarboxyheptanoyl]-l-gamma-glutamyl-n-[2-(4-{[5-(formamidomethyl)-3-furyl]methoxy}phenyl)ethyl]-l-glutamine 99 100 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.8621 1.3460 -2.7593 C.3 1 UNL111111111 -0.0747 2 O 3.6157 1.5879 -3.5978 O.2 1 UNL111111111 -0.1487 3 C 4.5530 2.0312 -2.6715 C.ar 1 UNL111111111 0.0562 4 O 0.9297 3.1167 -0.8561 O.3 1 UNL111111111 -0.4032 5 C 4.0123 3.0023 -1.8743 C.ar 1 UNL111111111 -0.2047 6 O -6.8136 2.6137 1.6650 O.2 1 UNL111111111 -0.5408 7 C 2.6511 3.1747 -2.3206 C.ar 1 UNL111111111 -0.1595 8 O -6.9901 -3.1960 2.0487 O.2 1 UNL111111111 -0.5006 9 C 2.4666 2.2942 -3.3586 C.ar 1 UNL111111111 0.0126 10 OXT -8.6983 -2.4721 0.8002 O.3 1 UNL111111111 -0.5455 11 C -2.5482 4.0756 1.1373 C.ar 1 UNL111111111 -0.0468 12 N -5.2199 -1.9481 0.2951 N.am 1 UNL111111111 -0.6170 13 CD -4.4786 -1.8223 -0.8662 C.2 1 UNL111111111 0.5984 14 OE1 -4.9720 -1.3314 -1.8613 O.2 1 UNL111111111 -0.5437 15 CG -3.0516 -2.3123 -0.7983 C.3 1 UNL111111111 -0.3488 16 CB -2.5543 -2.5930 -2.2173 C.3 1 UNL111111111 -0.2758 17 CA -1.1715 -3.2684 -2.1908 C.3 1 UNL111111111 0.0234 18 C -0.8779 -3.7831 -3.5982 C.2 1 UNL111111111 0.5939 19 O -1.3706 -5.0311 -3.7581 O.3 1 UNL111111111 -0.5469 20 OXT -0.3060 -3.2050 -4.4820 O.2 1 UNL111111111 -0.4944 21 N -0.1140 -2.3256 -1.8453 N.am 1 UNL111111111 -0.6107 22 C 0.7358 -2.5786 -0.7793 C.2 1 UNL111111111 0.6001 23 O 0.5370 -3.5153 -0.0362 O.2 1 UNL111111111 -0.5367 24 C 1.8798 -1.6037 -0.6348 C.3 1 UNL111111111 -0.3667 25 C 2.4728 -1.7085 0.7750 C.3 1 UNL111111111 -0.2440 26 C 3.3961 -0.5123 1.0453 C.3 1 UNL111111111 -0.1888 27 C 2.4991 0.7048 1.1274 C.2 1 UNL111111111 0.6359 28 O 2.8836 1.6067 0.2092 O.3 1 UNL111111111 -0.5860 29 O 1.5341 0.8688 1.8274 O.2 1 UNL111111111 -0.5142 30 CA -6.6087 -1.4880 0.3305 C.3 1 UNL111111111 0.0257 31 C -7.3986 -2.4834 1.1714 C.2 1 UNL111111111 0.6028 32 C -6.1485 2.3055 0.6968 C.2 1 UNL111111111 0.5858 33 C -6.2902 0.9840 -0.0212 C.3 1 UNL111111111 -0.3594 34 C -6.7307 -0.0919 0.9732 C.3 1 UNL111111111 -0.2710 35 N -5.2449 3.1973 0.1470 N.am 1 UNL111111111 -0.6040 36 C -4.9979 4.4721 0.8258 C.3 1 UNL111111111 -0.0528 37 C -3.8358 4.3668 1.8380 C.3 1 UNL111111111 -0.3143 38 C -2.0021 2.7864 1.1775 C.ar 1 UNL111111111 -0.1143 39 C -0.8255 2.5020 0.5012 C.ar 1 UNL111111111 -0.2219 40 C -1.8997 5.0837 0.4255 C.ar 1 UNL111111111 -0.1138 41 C -0.7132 4.8232 -0.2600 C.ar 1 UNL111111111 -0.2781 42 C -0.1983 3.5320 -0.2155 C.ar 1 UNL111111111 0.2389 43 C 1.6365 4.0470 -1.6983 C.3 1 UNL111111111 -0.0044 44 N 5.9216 0.2218 -1.8225 N.am 1 UNL111111111 -0.6020 45 O 4.1139 -4.1430 4.7453 O.3 1 UNL111111111 -0.5673 46 C 4.4006 -2.8307 4.5388 C.2 1 UNL111111111 0.6403 47 O 5.5169 -2.4136 4.6983 O.2 1 UNL111111111 -0.5086 48 C 3.1681 -2.0988 4.1124 C.3 1 UNL111111111 -0.3460 49 C 3.5084 -0.6880 3.6362 C.3 1 UNL111111111 -0.2743 50 C 4.2658 -0.6900 2.3003 C.3 1 UNL111111111 -0.1644 51 C 5.3040 0.4078 2.3143 C.2 1 UNL111111111 0.6330 52 O 5.4541 1.3279 3.0643 O.2 1 UNL111111111 -0.4636 53 O 6.1626 0.2355 1.2612 O.3 1 UNL111111111 -0.6116 54 C 5.9222 -1.0794 -2.2867 C.2 1 UNL111111111 0.4715 55 O 5.9562 -1.3267 -3.4732 O.2 1 UNL111111111 -0.5253 56 H 6.0498 0.9746 -3.8060 H 1 UNL111111111 0.1973 57 H 6.6906 2.0615 -2.5266 H 1 UNL111111111 0.1587 58 H 4.4670 3.5316 -1.0620 H 1 UNL111111111 0.1775 59 H 1.6563 2.0382 -4.0036 H 1 UNL111111111 0.1800 60 HXT -9.2721 -3.0949 1.3157 H 1 UNL111111111 0.3607 61 H -4.8505 -2.3572 1.1417 H 1 UNL111111111 0.3300 62 HG1 -2.9611 -3.2193 -0.1665 H 1 UNL111111111 0.1718 63 HG2 -2.4118 -1.5436 -0.3108 H 1 UNL111111111 0.1844 64 HB1 -2.5304 -1.6514 -2.8070 H 1 UNL111111111 0.1736 65 HB2 -3.2809 -3.2448 -2.7505 H 1 UNL111111111 0.1728 66 HA -1.1737 -4.1331 -1.4606 H 1 UNL111111111 0.2080 67 H -1.2020 -5.4148 -4.6578 H 1 UNL111111111 0.3608 68 H 0.0632 -1.5762 -2.5015 H 1 UNL111111111 0.3285 69 H 1.5476 -0.5656 -0.8488 H 1 UNL111111111 0.1740 70 H 2.6530 -1.8264 -1.4024 H 1 UNL111111111 0.1798 71 H 3.0200 -2.6652 0.8868 H 1 UNL111111111 0.1635 72 H 1.6545 -1.7477 1.5282 H 1 UNL111111111 0.1752 73 H 4.0863 -0.3913 0.1625 H 1 UNL111111111 0.1825 74 H 2.1974 2.2991 -0.0180 H 1 UNL111111111 0.3907 75 HA -7.0273 -1.4613 -0.7214 H 1 UNL111111111 0.2060 76 H -5.3509 0.6828 -0.5298 H 1 UNL111111111 0.1769 77 H -7.0394 1.0941 -0.8361 H 1 UNL111111111 0.1805 78 H -7.7766 0.1028 1.2961 H 1 UNL111111111 0.1764 79 H -6.1267 -0.0301 1.9014 H 1 UNL111111111 0.1659 80 H -4.5733 2.9112 -0.5457 H 1 UNL111111111 0.3114 81 H -5.9268 4.7891 1.3607 H 1 UNL111111111 0.1679 82 H -4.7812 5.2482 0.0596 H 1 UNL111111111 0.1372 83 H -3.7650 5.3091 2.4183 H 1 UNL111111111 0.1573 84 H -4.0788 3.5872 2.5908 H 1 UNL111111111 0.1669 85 H -2.5035 2.0025 1.7461 H 1 UNL111111111 0.1583 86 H -0.3765 1.5106 0.5398 H 1 UNL111111111 0.1809 87 H -2.3193 6.0888 0.4019 H 1 UNL111111111 0.1528 88 H -0.2161 5.6191 -0.8024 H 1 UNL111111111 0.1625 89 H 2.0698 4.8439 -1.0646 H 1 UNL111111111 0.1433 90 H 0.9296 4.4853 -2.4274 H 1 UNL111111111 0.1422 91 H 5.8052 0.4399 -0.8444 H 1 UNL111111111 0.3245 92 H 4.8879 -4.6769 5.0504 H 1 UNL111111111 0.3576 93 H 2.6218 -2.6750 3.3330 H 1 UNL111111111 0.1895 94 H 2.4576 -2.0548 4.9705 H 1 UNL111111111 0.1889 95 H 4.1141 -0.1712 4.4185 H 1 UNL111111111 0.1825 96 H 2.5788 -0.0797 3.5692 H 1 UNL111111111 0.1883 97 H 4.8231 -1.6661 2.1967 H 1 UNL111111111 0.1912 98 H 6.9229 0.8661 1.2665 H 1 UNL111111111 0.3652 99 H 5.9290 -1.8548 -1.5067 H 1 UNL111111111 0.1330 @BOND 1 1 3 1 2 1 44 1 3 1 56 1 4 1 57 1 5 2 3 ar 6 2 9 ar 7 3 5 ar 8 4 42 1 9 4 43 1 10 5 7 ar 11 5 58 1 12 6 32 2 13 7 9 ar 14 7 43 1 15 8 31 2 16 9 59 1 17 10 31 1 18 10 60 1 19 11 37 1 20 11 38 ar 21 11 40 ar 22 12 13 am 23 12 30 1 24 12 61 1 25 13 14 2 26 13 15 1 27 15 16 1 28 15 62 1 29 15 63 1 30 16 17 1 31 16 64 1 32 16 65 1 33 17 18 1 34 17 21 1 35 17 66 1 36 18 19 1 37 18 20 2 38 19 67 1 39 21 22 am 40 21 68 1 41 22 23 2 42 22 24 1 43 24 25 1 44 24 69 1 45 24 70 1 46 25 26 1 47 25 71 1 48 25 72 1 49 26 27 1 50 26 50 1 51 26 73 1 52 27 28 1 53 27 29 2 54 28 74 1 55 30 31 1 56 30 34 1 57 30 75 1 58 32 33 1 59 32 35 am 60 33 34 1 61 33 76 1 62 33 77 1 63 34 78 1 64 34 79 1 65 35 36 1 66 35 80 1 67 36 37 1 68 36 81 1 69 36 82 1 70 37 83 1 71 37 84 1 72 38 39 ar 73 38 85 1 74 39 42 ar 75 39 86 1 76 40 41 ar 77 40 87 1 78 41 42 ar 79 41 88 1 80 43 89 1 81 43 90 1 82 44 54 am 83 44 91 1 84 45 46 1 85 45 92 1 86 46 47 2 87 46 48 1 88 48 49 1 89 48 93 1 90 48 94 1 91 49 50 1 92 49 95 1 93 49 96 1 94 50 51 1 95 50 97 1 96 51 52 2 97 51 53 1 98 53 98 1 99 54 55 2 100 54 99 1