[
  {
    "molid": "mol30209",
    "smiles": "C=C(Cn1cccc(O)c1=O)N(C)Cc1cc(CN(C)C(=O)Cn2cccc(O)c2=O)cc(CN(C)C(=O)Cn2cccc(O)c2=O)c1",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "C=C(Cn1cccc([O-])c1=O)N(C)Cc1cc(CN(C)C(=O)Cn2cccc([O-])c2=O)cc(CN(C)C(=O)Cn2cccc([O-])c2=O)c1",
        "std_free_energy": 9.850383758544922,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C=C(Cn1cccc(O)c1=O)N(C)Cc1cc(CN(C)C(=O)Cn2cccc([O-])c2=O)cc(CN(C)C(=O)Cn2cccc([O-])c2=O)c1",
        "std_free_energy": 7.698767185211182,
        "relative_population": 0.07121489718894236
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "C=C(Cn1cccc([O-])c1=O)[NH+](C)Cc1cc(CN(C)C(=O)Cn2cccc([O-])c2=O)cc(CN(C)C(=O)Cn2cccc([O-])c2=O)c1",
        "std_free_energy": 5.195095062255859,
        "relative_population": 0.8707667537597928
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "C=C(Cn1cccc([O-])c1=O)N(C)Cc1cc(CN(C)C(=O)Cn2cccc([O-])c2=O)cc(CN(C)C(=O)Cn2cccc(O)c2=O)c1",
        "std_free_energy": 7.903709888458252,
        "relative_population": 0.05801834905126474
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.98,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.49,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]