[
  {
    "molid": "mol13799",
    "smiles": "O=C(O)c1ccnc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1ccnc2ccccc12",
        "std_free_energy": -5.698737144470215,
        "relative_population": 0.3943705240551944
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])c1cc[nH+]c2ccccc12",
        "std_free_energy": -6.12771463394165,
        "relative_population": 0.6056294759448055
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1ccnc2ccccc12",
        "std_free_energy": -10.5135498046875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.76,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.7600002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.73999977111816,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]