[
  {
    "molid": "mol16444",
    "smiles": "O=C(CCN1CCCCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3)cc1C2=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(CCN1CCCCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3)cc1C2=O",
        "std_free_energy": -3.103419780731201,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(CCN1CCCCC1)[N-]c1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3)cc1C2=O",
        "std_free_energy": 7.827270984649658,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]