[
  {
    "molid": "mol16829",
    "smiles": "COCCN1CCC[C@@H](Cn2c(-c3ccccc3C)nc3nc(-c4ccc(Cl)cc4)sc3c2=O)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCCN1CCC[C@@H](Cn2c(-c3ccccc3C)nc3nc(-c4ccc(Cl)cc4)sc3c2=O)C1",
        "std_free_energy": -4.297028064727783,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCC[NH+]1CCC[C@@H](Cn2c(-c3ccccc3C)nc3nc(-c4ccc(Cl)cc4)sc3c2=O)C1",
        "std_free_energy": -7.866750240325928,
        "relative_population": 0.9189128967763657
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]