[
  {
    "molid": "mol13965",
    "smiles": "NC(=S)Nc1ccc([N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=S)Nc1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -7.350178241729736,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC(=S)[N-]c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 2.7550036907196045,
        "relative_population": 0.9247374726239403
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH-]C(=S)Nc1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 5.26353120803833,
        "relative_population": 0.07526252737605973
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.8000001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]