@MOLECULE 2-[[2-[[2-acetamido-5-[[n-(methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-methyl-amino]-3-phenyl-propanoyl]amino]butanedioic acid 74 74 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8378 -2.9157 -2.1417 C.2 0 UNK0 0.6347 2 O 2.4382 -1.9953 -2.6463 O.2 0 UNK0 -0.5257 3 C 1.7471 -4.2741 -2.7906 C.3 0 UNK0 -0.5361 4 C 10.5098 1.9685 0.0172 C.3 1 UNK1 -0.2122 5 N 4.8442 1.9453 1.7791 N.pl3 1 UNK1 -0.7133 6 O 8.0412 0.9881 -0.6505 O.2 1 UNK1 -0.5742 7 O -1.1155 -1.6167 -1.3622 O.2 1 UNK1 -0.5345 8 C 3.2717 -0.5723 -0.0824 C.3 1 UNK1 -0.2790 9 C 4.1735 0.5020 -0.7214 C.3 1 UNK1 -0.0623 10 C 1.8278 -0.3916 -0.5527 C.3 1 UNK1 -0.2906 11 N 9.3064 2.1844 0.8246 N.am 1 UNK1 -0.5885 12 N 5.4871 0.4966 -0.0604 N.pl3 1 UNK1 -0.5930 13 N 7.0683 1.6701 1.3284 N.am 1 UNK1 -0.6164 14 N 1.2382 -2.8454 -0.8844 N.am 1 UNK1 -0.6080 15 C 5.7075 1.3908 0.9830 C.2 1 UNK1 0.5824 16 C 8.1339 1.5687 0.4196 C.2 1 UNK1 0.7278 17 C -0.5169 -1.2450 -0.3730 C.2 1 UNK1 0.5210 18 C 0.9708 -1.6033 -0.1551 C.3 1 UNK1 0.0374 19 C -0.5479 -0.1635 1.8666 C.3 0 UNK0 -0.2431 20 N -1.1626 -0.4563 0.5703 N.am 2 PHE2 -0.4705 21 CA -2.6178 -0.3528 0.4688 C.3 2 PHE2 0.0160 22 C -3.0532 1.1105 0.6479 C.2 2 PHE2 0.5756 23 O -2.5960 1.8836 1.4591 O.2 2 PHE2 -0.5196 24 CB -3.3752 -1.1835 1.5328 C.3 2 PHE2 -0.3274 25 CG -3.1068 -2.6432 1.3383 C.ar 2 PHE2 0.0196 26 CD2 -3.6974 -3.3275 0.2725 C.ar 2 PHE2 -0.1593 27 CE2 -3.4270 -4.6791 0.0761 C.ar 2 PHE2 -0.1296 28 CZ -2.5649 -5.3529 0.9398 C.ar 2 PHE2 -0.1654 29 CE1 -1.9825 -4.6742 2.0081 C.ar 2 PHE2 -0.1455 30 CD1 -2.2558 -3.3232 2.2113 C.ar 2 PHE2 -0.1795 31 N -4.1037 1.4998 -0.1683 N.am 3 ASP3 -0.6166 32 CA -4.6980 2.8159 0.0204 C.3 3 ASP3 0.0612 33 C -5.6348 2.7696 1.2327 C.2 3 ASP3 0.6005 34 OXT -5.9919 1.8291 1.8825 O.2 3 ASP3 -0.4708 35 CB -5.5370 3.2403 -1.1976 C.3 3 ASP3 -0.3780 36 CG -4.7804 3.0525 -2.4785 C.2 3 ASP3 0.6509 37 OD2 -4.1929 3.8637 -3.1358 O.2 3 ASP3 -0.4666 38 OD1 -4.8639 1.7495 -2.8683 O.3 3 ASP3 -0.5836 39 O -6.0725 4.0275 1.4925 O.3 3 ASP3 -0.5709 40 H 0.7225 -4.4840 -3.1272 H 0 UNK0 0.1776 41 H 2.3935 -4.3054 -3.6828 H 0 UNK0 0.1864 42 H 2.0669 -5.0832 -2.1242 H 0 UNK0 0.1706 43 H 11.1291 2.8819 0.0270 H 1 UNK1 0.1437 44 H 11.1052 1.1190 0.3931 H 1 UNK1 0.1372 45 H 10.2415 1.7512 -1.0376 H 1 UNK1 0.1792 46 H 3.8646 1.7550 1.6838 H 1 UNK1 0.2916 47 H 3.6475 -1.5771 -0.3699 H 1 UNK1 0.1683 48 H 3.3410 -0.5348 1.0191 H 1 UNK1 0.1406 49 H 3.6939 1.5041 -0.6712 H 1 UNK1 0.1352 50 H 4.3121 0.2720 -1.8047 H 1 UNK1 0.1598 51 H 1.3946 0.5338 -0.1238 H 1 UNK1 0.1474 52 H 1.7917 -0.2397 -1.6561 H 1 UNK1 0.1952 53 H 9.4357 2.5439 1.7528 H 1 UNK1 0.3109 54 H 6.2834 0.2225 -0.6379 H 1 UNK1 0.3456 55 H 7.1650 2.2346 2.1759 H 1 UNK1 0.3356 56 H 0.6265 -3.6096 -0.6126 H 1 UNK1 0.3067 57 H 1.1469 -1.8412 0.9340 H 1 UNK1 0.1561 58 H 0.4515 0.2862 1.7247 H 0 UNK0 0.1559 59 H -1.1411 0.5931 2.4219 H 0 UNK0 0.1891 60 H -0.4603 -1.0614 2.4999 H 0 UNK0 0.1317 61 HA -2.9213 -0.7211 -0.5594 H 2 PHE2 0.1951 62 HB1 -3.0959 -0.8491 2.5535 H 2 PHE2 0.1710 63 HB2 -4.4661 -0.9758 1.4637 H 2 PHE2 0.1750 64 HD2 -4.3643 -2.8039 -0.4104 H 2 PHE2 0.1548 65 HE2 -3.8882 -5.2094 -0.7555 H 2 PHE2 0.1508 66 HZ -2.3529 -6.4080 0.7834 H 2 PHE2 0.1506 67 HE1 -1.3172 -5.2014 2.6890 H 2 PHE2 0.1485 68 HD1 -1.8088 -2.8040 3.0554 H 2 PHE2 0.1503 69 H -4.5020 0.9097 -0.8870 H 3 ASP3 0.3398 70 HA -3.8822 3.5744 0.2316 H 3 ASP3 0.2060 71 HB1 -6.4952 2.6729 -1.2391 H 3 ASP3 0.1921 72 HB2 -5.8280 4.3136 -1.0891 H 3 ASP3 0.2051 73 HD1 -4.3570 1.5417 -3.6929 H 3 ASP3 0.3677 74 H -6.6530 4.0955 2.2903 H 3 ASP3 0.3618 @BOND 1 1 3 1 2 1 2 2 3 3 40 1 4 3 41 1 5 3 42 1 6 4 11 1 7 4 43 1 8 4 44 1 9 4 45 1 10 5 46 1 11 8 10 1 12 8 47 1 13 8 48 1 14 9 8 1 15 9 49 1 16 9 50 1 17 10 18 1 18 10 51 1 19 10 52 1 20 11 16 am 21 11 53 1 22 12 9 1 23 12 54 1 24 13 15 1 25 13 55 1 26 14 1 am 27 14 56 1 28 15 5 2 29 15 12 1 30 16 6 2 31 16 13 am 32 17 7 2 33 17 20 am 34 18 14 1 35 18 17 1 36 18 57 1 37 19 58 1 38 19 59 1 39 19 60 1 40 20 19 1 41 20 21 1 42 21 22 1 43 21 24 1 44 21 61 1 45 22 23 2 46 22 31 am 47 24 25 1 48 24 62 1 49 24 63 1 50 25 30 ar 51 25 26 ar 52 26 64 1 53 27 26 ar 54 27 65 1 55 28 27 ar 56 28 66 1 57 29 28 ar 58 29 67 1 59 30 29 ar 60 30 68 1 61 31 32 1 62 31 69 1 63 32 33 1 64 32 35 1 65 32 70 1 66 33 39 1 67 33 34 2 68 35 36 1 69 35 71 1 70 35 72 1 71 36 38 1 72 36 37 2 73 38 73 1 74 39 74 1