@MOLECULE l-tyrosyl-d-alanyl-n-[(2s)-2-amino-3-(4-nitrophenyl)propanoyl]glycinamide 64 65 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 5.2622 1.1582 -0.6882 C.3 1 UNL1 -0.0105 2 C -2.8976 1.5845 -0.2485 C.3 1 UNL1 0.0352 3 C -6.2191 -0.2223 0.4322 C.3 1 UNL1 -0.0074 4 C 8.3931 0.4457 0.1358 C.ar 1 UNL1 -0.1619 5 C 9.4309 -0.4601 -0.0494 C.ar 1 UNL1 -0.0762 6 C 7.9114 -2.2908 0.4833 C.ar 1 UNL1 -0.0758 7 C 6.8824 -1.3747 0.6695 C.ar 1 UNL1 -0.2085 8 C -9.6516 -0.2781 0.5637 C.ar 1 UNL1 -0.1089 9 C -10.7444 -1.1336 0.5507 C.ar 1 UNL1 -0.2377 10 C -9.7136 -2.3859 -1.2837 C.ar 1 UNL1 -0.3016 11 C -8.6276 -1.5154 -1.2490 C.ar 1 UNL1 -0.0917 12 C 6.0007 0.9743 0.6594 C.3 1 UNL1 -0.3094 13 C 0.6377 0.9637 1.0878 C.3 1 UNL1 -0.1627 14 C -7.4128 0.4534 -0.2896 C.3 1 UNL1 -0.3334 15 C -2.7199 2.2231 -1.6303 C.3 1 UNL1 -0.4673 16 H 5.7531 1.8572 -2.5756 H 1 UNL1 0.2653 17 H 6.3259 2.8053 -1.3610 H 1 UNL1 0.2708 18 H 2.9873 0.2732 0.2420 H 1 UNL1 0.3160 19 H -0.8184 2.4896 1.1269 H 1 UNL1 0.3304 20 H -3.7934 -0.2730 -0.7145 H 1 UNL1 0.3309 21 H -6.6186 0.1506 2.4290 H 1 UNL1 0.2668 22 H -7.2975 -1.2435 1.8689 H 1 UNL1 0.2635 23 H -11.8320 -3.6802 -1.0296 H 1 UNL1 0.3270 24 C 7.1188 -0.0078 0.4908 C.ar 1 UNL1 0.0853 25 C 9.1788 -1.8242 0.1237 C.ar 1 UNL1 -0.0979 26 C -8.5897 -0.4654 -0.3295 C.ar 1 UNL1 -0.0671 27 C -10.7580 -2.1774 -0.3817 C.ar 1 UNL1 0.2834 28 O 3.9554 3.1769 -0.6093 O.2 1 UNL1 -0.4158 29 O 11.3715 -2.3474 -0.3262 O.2 1 UNL1 -0.3983 30 O 1.4308 3.0418 0.1823 O.2 1 UNL1 -0.4093 31 O -1.3596 -0.2813 -0.3273 O.2 1 UNL1 -0.5411 32 O -5.2330 1.8527 1.1577 O.2 1 UNL1 -0.5415 33 O -11.8649 -2.9638 -0.3509 O.3 1 UNL1 -0.4669 34 C 3.9904 1.9936 -0.4080 C.2 1 UNL1 0.5089 35 C 1.6584 1.8865 0.4134 C.2 1 UNL1 0.5497 36 C -1.5929 0.8388 0.0779 C.2 1 UNL1 0.5500 37 C -5.1076 0.8335 0.5096 C.2 1 UNL1 0.5723 38 N 6.1327 1.8521 -1.6405 N.3 1 UNL1 -0.6209 39 N -6.4867 -0.6438 1.8158 N.3 1 UNL1 -0.6291 40 N 2.8942 1.2750 0.1101 N.am 1 UNL1 -0.6654 41 N -0.6956 1.5144 0.8818 N.am 1 UNL1 -0.5692 42 N -3.9864 0.6099 -0.2617 N.am 1 UNL1 -0.5928 43 O 9.9938 -3.9689 -0.0050 O.2 1 UNL1 -0.4022 44 N 10.2557 -2.7787 -0.0829 N.pl3 1 UNL1 0.6237 45 H 4.9965 0.1577 -1.1195 H 1 UNL1 0.1650 46 H 6.3867 1.9559 1.0118 H 1 UNL1 0.1730 47 H 5.2950 0.6430 1.4467 H 1 UNL1 0.1563 48 H 8.5654 1.5115 -0.0226 H 1 UNL1 0.1745 49 H 10.4305 -0.1146 -0.3332 H 1 UNL1 0.1857 50 H 7.7355 -3.3631 0.6127 H 1 UNL1 0.1824 51 H 5.8927 -1.7276 0.9511 H 1 UNL1 0.1582 52 H 0.6884 -0.0825 0.6929 H 1 UNL1 0.1934 53 H 0.8577 0.9076 2.1821 H 1 UNL1 0.1746 54 H -3.1211 2.3805 0.5189 H 1 UNL1 0.1904 55 H -1.9554 3.0094 -1.6172 H 1 UNL1 0.1621 56 H -2.4266 1.4851 -2.3885 H 1 UNL1 0.1635 57 H -3.6583 2.6820 -1.9705 H 1 UNL1 0.1709 58 H -5.9005 -1.1328 -0.1375 H 1 UNL1 0.1583 59 H -7.6626 1.4094 0.2204 H 1 UNL1 0.1730 60 H -7.1115 0.7537 -1.3140 H 1 UNL1 0.1610 61 H -9.6253 0.5508 1.2722 H 1 UNL1 0.1571 62 H -11.5802 -1.0088 1.2348 H 1 UNL1 0.1787 63 H -9.7457 -3.2019 -1.9967 H 1 UNL1 0.1610 64 H -7.8035 -1.6571 -1.9478 H 1 UNL1 0.1524 @BOND 1 16 38 1 2 56 15 1 3 63 10 1 4 57 15 1 5 64 11 1 6 38 17 1 7 38 1 1 8 15 55 1 9 15 2 1 10 60 14 1 11 10 11 ar 12 10 27 ar 13 11 26 ar 14 45 1 1 15 23 33 1 16 20 42 1 17 1 34 1 18 1 12 1 19 28 34 2 20 34 40 am 21 27 33 1 22 27 9 ar 23 49 5 1 24 26 14 1 25 26 8 ar 26 31 36 2 27 29 44 2 28 14 59 1 29 14 3 1 30 42 2 1 31 42 37 am 32 2 36 1 33 2 54 1 34 58 3 1 35 44 43 2 36 44 25 1 37 5 25 ar 38 5 4 ar 39 48 4 1 40 36 41 am 41 40 18 1 42 40 35 am 43 25 6 ar 44 4 24 ar 45 30 35 2 46 35 13 1 47 3 37 1 48 3 39 1 49 6 50 1 50 6 7 ar 51 24 12 1 52 24 7 ar 53 37 32 2 54 9 8 ar 55 9 62 1 56 8 61 1 57 12 46 1 58 12 47 1 59 7 51 1 60 52 13 1 61 41 13 1 62 41 19 1 63 13 53 1 64 39 22 1 65 39 21 1