[
  {
    "molid": "mol8285",
    "smiles": "Cc1nc(S)nc2c1nc(S)n2C",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1nc(S)nc2c1nc(S)n2C",
        "std_free_energy": -5.164163589477539,
        "relative_population": 0.9999907793877613
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc([S-])nc2c1nc(S)n2C",
        "std_free_energy": -3.424572467803955,
        "relative_population": 0.3794227323743653
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1nc(S)nc2c1nc([S-])n2C",
        "std_free_energy": -3.916571617126465,
        "relative_population": 0.6205772676256347
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1nc([S-])nc2c1nc([S-])n2C",
        "std_free_energy": 6.16165828704834,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.81,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]