[
  {
    "molid": "mol18677",
    "smiles": "Nc1ccc2c(Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2c([NH2+]c3ccc(C(=O)[O-])cc3)c3ccccc3nc2c1",
        "std_free_energy": -11.570772171020508,
        "relative_population": 0.4226618671617325
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1ccc2c(Nc3ccc(C(=O)[O-])cc3)c3ccccc3[nH+]c2c1",
        "std_free_energy": -11.591894149780273,
        "relative_population": 0.43168427223264505
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+]c1ccc2c(Nc3ccc(C(=O)[O-])cc3)c3ccccc3nc2c1",
        "std_free_energy": -10.504968643188477,
        "relative_population": 0.1455862891113161
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc2c(Nc3ccc(C(=O)[O-])cc3)c3ccccc3nc2c1",
        "std_free_energy": -6.084068298339844,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]