[
  {
    "molid": "mol37697",
    "smiles": "CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C",
    "microspecies": [
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C",
        "std_free_energy": -11.945180892944336,
        "relative_population": 0.9963422818349701
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C",
        "std_free_energy": -4.993033409118652,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.21000003814697,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]