[
  {
    "molid": "mol8313",
    "smiles": "Cc1nc2nc(S)nc(C)c2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2nc(S)nc(C)c2[nH]1",
        "std_free_energy": -5.9564208984375,
        "relative_population": 0.9978741009789164
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc2nc(S)nc(C)c2[n-]1",
        "std_free_energy": -1.1610321998596191,
        "relative_population": 0.18029055227766952
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1nc2nc([S-])nc(C)c2[nH]1",
        "std_free_energy": -2.67541241645813,
        "relative_population": 0.8197094477223306
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1nc2nc([S-])nc(C)c2[n-]1",
        "std_free_energy": 7.6960530281066895,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.99,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.65,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]