[
  {
    "molid": "mol10358",
    "smiles": "CCSc1nc(=O)c(C(=O)O)c[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCSc1nc(=O)c(C(=O)O)c[nH]1",
        "std_free_energy": -3.8330459594726562,
        "relative_population": 0.9990738569828502
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCSc1nc(=O)c(C(=O)[O-])c[nH]1",
        "std_free_energy": -9.610950469970703,
        "relative_population": 0.990195582083168
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCSc1nc(=O)c(C(=O)[O-])c[n-]1",
        "std_free_energy": -2.212824821472168,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.01,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.52,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]