[
  {
    "molid": "mol9890",
    "smiles": "Cn1c(S)nc2c[nH]c(=O)nc21",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cn1c(S)nc2c[nH]c(=O)nc21",
        "std_free_energy": -5.392194747924805,
        "relative_population": 0.9999173616262003
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c([S-])nc2c[nH]c(=O)nc21",
        "std_free_energy": -3.9210610389709473,
        "relative_population": 0.7371708660648444
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cn1c(S)nc2c[n-]c(=O)nc21",
        "std_free_energy": -2.8897454738616943,
        "relative_population": 0.26282913393515556
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cn1c([S-])nc2c[n-]c(=O)nc21",
        "std_free_energy": 5.136198997497559,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.21,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]