[
  {
    "molid": "mol29387",
    "smiles": "O=C(O)C1CSC(c2cccc([N+](=O)[O-])c2)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)[C@H]1CS[C@@H](c2cccc([N+](=O)[O-])c2)N1",
        "std_free_energy": -3.9754245281219482,
        "relative_population": 0.05703213631571377
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])[C@H]1CS[C@@H](c2cccc([N+](=O)[O-])c2)[NH2+]1",
        "std_free_energy": -6.780841827392578,
        "relative_population": 0.9429678636842862
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@H]1CS[C@@H](c2cccc([N+](=O)[O-])c2)N1",
        "std_free_energy": -11.064796447753906,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]