[
  {
    "molid": "mol18679",
    "smiles": "CC(=O)Nc1ccc2c(Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=O)Nc1ccc2c([NH2+]c3ccc(C(=O)[O-])cc3)c3ccccc3nc2c1",
        "std_free_energy": -10.626245498657227,
        "relative_population": 0.3974668047840932
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(=O)Nc1ccc2c(Nc3ccc(C(=O)[O-])cc3)c3ccccc3[nH+]c2c1",
        "std_free_energy": -11.041698455810547,
        "relative_population": 0.6021848017090871
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)Nc1ccc2c(Nc3ccc(C(=O)[O-])cc3)c3ccccc3nc2c1",
        "std_free_energy": -6.915363311767578,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.42,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]