[
  {
    "molid": "mol37659",
    "smiles": "CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O",
        "std_free_energy": -7.134230613708496,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O",
        "std_free_energy": -0.7362984418869019,
        "relative_population": 0.42398660260777227
      },
      {
        "id": "-1_7",
        "charge": -1,
        "smiles": "CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O",
        "std_free_energy": -0.9896985292434692,
        "relative_population": 0.5462637646116909
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.39999961853027,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]