[
  {
    "molid": "mol29828",
    "smiles": "NC(=S)N/N=C1\\C=C(S(=O)(=O)O)c2ccccc2C1=O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NC(=S)N/N=C1\\C=C(S(=O)(=O)[O-])c2ccccc2C1=O",
        "std_free_energy": -8.572025299072266,
        "relative_population": 0.9998654878280061
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "NC(=S)[N-]/N=C1\\C=C(S(=O)(=O)[O-])c2ccccc2C1=O",
        "std_free_energy": 0.2506504952907562,
        "relative_population": 0.94322199717714
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "[NH-]C(=S)N/N=C1\\C=C(S(=O)(=O)[O-])c2ccccc2C1=O",
        "std_free_energy": 3.130718231201172,
        "relative_population": 0.05294395678290276
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.27,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]