[
  {
    "molid": "mol18680",
    "smiles": "O=C(O)c1cccc(Nc2c3ccccc3nc3ccccc23)c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])c1cccc(Nc2c3ccccc3[nH+]c3ccccc23)c1",
        "std_free_energy": -11.161910057067871,
        "relative_population": 0.6458702442783907
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])c1cccc([NH2+]c2c3ccccc3nc3ccccc23)c1",
        "std_free_energy": -10.560263633728027,
        "relative_population": 0.3538779925868132
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1cccc(Nc2c3ccccc3nc3ccccc23)c1",
        "std_free_energy": -6.380712509155273,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]