[
  {
    "molid": "mol13966",
    "smiles": "NC(=S)Nc1cccc([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=S)Nc1cccc([N+](=O)[O-])c1",
        "std_free_energy": -7.298004627227783,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC(=S)[N-]c1cccc([N+](=O)[O-])c1",
        "std_free_energy": 3.898340940475464,
        "relative_population": 0.8123983352979158
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH-]C(=S)Nc1cccc([N+](=O)[O-])c1",
        "std_free_energy": 5.364010810852051,
        "relative_population": 0.1876016647020842
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 11.1000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]