[
  {
    "molid": "mol16404",
    "smiles": "COc1cc(F)ccc1Cn1ccc2c3c(ncc21)C(=O)N(O)CC3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(F)ccc1Cn1ccc2c3c(ncc21)C(=O)N(O)CC3",
        "std_free_energy": -6.5446085929870605,
        "relative_population": 0.9993439393235254
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc(F)ccc1Cn1ccc2c3c(ncc21)C(=O)N([O-])CC3",
        "std_free_energy": -2.162363052368164,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]