[
  {
    "molid": "mol16553",
    "smiles": "CN(O)c1c(NCCc2ccccc2)c(=O)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(O)c1c(NCCc2ccccc2)c(=O)c1=O",
        "std_free_energy": -6.204991340637207,
        "relative_population": 0.9999950711190652
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN([O-])c1c(NCCc2ccccc2)c(=O)c1=O",
        "std_free_energy": -1.9887988567352295,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]