@MOLECULE (3s)-4-oxo-3-({[6-({[4-(2-quinoxalinylamino)benzoyl]amino}methyl)-3-pyridinyl]carbonyl}amino)butanoic acid 59 62 0 0 0 SMALL GASTEIGER @ATOM 1 OD1 8.2595 0.1225 2.1009 O.3 1 ASP1111111111 -0.5959 2 CG 9.2176 -0.3391 1.2431 C.2 1 ASP1111111111 0.6467 3 OD2 10.2234 0.2852 1.0563 O.2 1 ASP1111111111 -0.4720 4 CB 8.7864 -1.6449 0.6559 C.3 1 ASP1111111111 -0.3743 5 CA 7.8453 -1.4321 -0.5374 C.3 1 ASP1111111111 0.0026 6 C 7.4544 -2.7906 -1.1455 C.2 1 ASP1111111111 0.3403 7 O 8.1946 -3.7320 -1.0392 O.2 1 ASP1111111111 -0.4345 8 N 6.6316 -0.7257 -0.1161 N.am 1 ASP1111111111 -0.6166 9 C 5.8302 -0.1472 -1.0864 C.2 0 UNK0 0.5946 10 O 6.0627 -0.3698 -2.2600 O.2 0 UNK0 -0.5254 11 C 4.6857 0.6697 -0.6307 C.ar 0 UNK0 -0.2406 12 C 4.6521 1.3412 0.5997 C.ar 0 UNK0 0.0850 13 N 3.5972 2.0792 0.9855 N.ar 0 UNK0 -0.4011 14 C 3.5971 0.8054 -1.5003 C.ar 0 UNK0 -0.0156 15 C 2.5109 1.5788 -1.1106 C.ar 0 UNK0 -0.2495 16 C 2.5444 2.1927 0.1498 C.ar 0 UNK0 0.1851 17 C 1.3892 3.0373 0.6516 C.3 0 UNK0 -0.0750 18 N 0.2025 2.2086 0.8511 N.am 0 UNK0 -0.5993 19 C -0.6814 2.0114 -0.1976 C.2 0 UNK0 0.5932 20 O -0.5211 2.6040 -1.2473 O.2 0 UNK0 -0.5312 21 C -1.8090 1.0843 0.0518 C.ar 0 UNK0 -0.1952 22 C -3.0731 1.4466 -0.4168 C.ar 0 UNK0 -0.0308 23 C -1.6225 -0.1472 0.6809 C.ar 0 UNK0 -0.0647 24 C -2.6972 -1.0044 0.8634 C.ar 0 UNK0 -0.2729 25 C -3.9807 -0.6311 0.4060 C.ar 0 UNK0 0.2631 26 C -4.1600 0.5985 -0.2411 C.ar 0 UNK0 -0.2275 27 N -5.0010 -1.5789 0.6181 N.pl3 0 UNK0 -0.4816 28 C -6.3670 -1.4094 0.4497 C.ar 0 UNK0 0.3174 29 C -7.2298 -2.5606 0.7326 C.ar 0 UNK0 -0.0775 30 N -8.5283 -2.4839 0.5943 N.ar 0 UNK0 -0.2624 31 N -6.8841 -0.2518 0.0471 N.ar 0 UNK0 -0.4423 32 C -8.2492 -0.1707 -0.0991 C.ar 0 UNK0 0.1567 33 C -9.0808 -1.2928 0.1744 C.ar 0 UNK0 0.0039 34 C -8.8354 1.0504 -0.5281 C.ar 0 UNK0 -0.1658 35 C -10.1980 1.1249 -0.6737 C.ar 0 UNK0 -0.1070 36 C -11.0266 0.0066 -0.4039 C.ar 0 UNK0 -0.1745 37 C -10.4868 -1.1844 0.0129 C.ar 0 UNK0 -0.0935 38 HD1 8.4897 0.9800 2.5348 H 1 ASP1 0.3643 39 HB1 9.6816 -2.2262 0.3209 H 1 ASP1 0.2104 40 HB2 8.3040 -2.2855 1.4292 H 1 ASP1 0.1948 41 HA 8.3667 -0.8448 -1.3525 H 1 ASP1 0.1884 42 H 6.5007 -2.8382 -1.6818 H 1 ASP1 0.1453 43 H 6.5465 -0.5119 0.8675 H 1 ASP1 0.3327 44 H 5.4856 1.3092 1.3127 H 0 UNK0 0.1710 45 H 3.6164 0.3118 -2.4786 H 0 UNK0 0.1850 46 H 1.6474 1.7184 -1.7669 H 0 UNK0 0.2031 47 H 1.6540 3.5432 1.6125 H 0 UNK0 0.1697 48 H 1.1715 3.8487 -0.0920 H 0 UNK0 0.1863 49 H 0.1305 1.7094 1.7200 H 0 UNK0 0.3160 50 H -3.2041 2.4023 -0.9340 H 0 UNK0 0.1714 51 H -0.6312 -0.4497 1.0193 H 0 UNK0 0.1501 52 H -2.5433 -1.9601 1.3572 H 0 UNK0 0.1594 53 H -5.1411 0.9031 -0.6168 H 0 UNK0 0.2090 54 H -4.7057 -2.4762 0.9987 H 0 UNK0 0.3174 55 H -6.8032 -3.5120 1.0638 H 0 UNK0 0.1882 56 H -8.1822 1.8999 -0.7301 H 0 UNK0 0.1803 57 H -10.6666 2.0539 -1.0020 H 0 UNK0 0.1587 58 H -12.1035 0.1097 -0.5337 H 0 UNK0 0.1614 59 H -11.1046 -2.0586 0.2262 H 0 UNK0 0.1754 @BOND 1 1 2 1 2 1 38 1 3 2 3 2 4 2 4 1 5 4 5 1 6 4 39 1 7 4 40 1 8 5 6 1 9 5 8 1 10 5 41 1 11 6 7 2 12 6 42 1 13 8 9 am 14 8 43 1 15 9 10 2 16 9 11 1 17 11 12 ar 18 11 14 ar 19 12 13 ar 20 12 44 1 21 13 16 ar 22 14 15 ar 23 14 45 1 24 15 16 ar 25 15 46 1 26 16 17 1 27 17 18 1 28 17 47 1 29 17 48 1 30 18 19 am 31 18 49 1 32 19 20 2 33 19 21 1 34 21 22 ar 35 21 23 ar 36 22 26 ar 37 22 50 1 38 23 24 ar 39 23 51 1 40 24 25 ar 41 24 52 1 42 25 26 ar 43 25 27 1 44 26 53 1 45 27 28 1 46 27 54 1 47 28 29 ar 48 28 31 ar 49 29 30 ar 50 29 55 1 51 30 33 ar 52 31 32 ar 53 32 33 ar 54 32 34 ar 55 33 37 ar 56 34 35 ar 57 34 56 1 58 35 36 ar 59 35 57 1 60 36 37 ar 61 36 58 1 62 37 59 1