[
  {
    "molid": "mol6772",
    "smiles": "Nc1ncc(Cl)nc1C=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(Cl)nc1C=O",
        "std_free_energy": -8.087254524230957,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ncc(Cl)[nH+]c1C=O",
        "std_free_energy": 5.124295711517334,
        "relative_population": 0.48261359185893676
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1[nH+]cc(Cl)nc1C=O",
        "std_free_energy": 5.792561054229736,
        "relative_population": 0.24738627313015726
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1ncc(Cl)nc1C=O",
        "std_free_energy": 5.705089569091797,
        "relative_population": 0.270000135010906
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": -0.680000007152557,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]