[
  {
    "molid": "mol20196",
    "smiles": "O=C(Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1)c1ccccc1",
        "std_free_energy": -5.051590919494629,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1)c1ccccc1",
        "std_free_energy": -9.093212127685547,
        "relative_population": 0.45219997141544893
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1)c1ccccc1",
        "std_free_energy": -9.284997940063477,
        "relative_population": 0.5478000285845511
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.39,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]