[
  {
    "molid": "mol30198",
    "smiles": "O=C(Cn1cccc(O)c1=O)NCc1cc(CNC(=O)Cn2cccc(O)c2=O)cc(CNC(=O)Cn2cccc(O)c2=O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Cn1cccc(O)c1=O)NCc1cc(CNC(=O)Cn2cccc(O)c2=O)cc(CNC(=O)Cn2cccc(O)c2=O)c1",
        "std_free_energy": -6.504967212677002,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(Cn1cccc([O-])c1=O)NCc1cc(CNC(=O)Cn2cccc(O)c2=O)cc(CNC(=O)Cn2cccc(O)c2=O)c1",
        "std_free_energy": -2.0929479598999023,
        "relative_population": 0.9604380585129181
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.43,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]