[
  {
    "molid": "mol8326",
    "smiles": "CS(=O)(=O)c1nc2ncncc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)c1nc2ncncc2[nH]1",
        "std_free_energy": -4.330760955810547,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)c1nc2[nH+]cncc2[nH]1",
        "std_free_energy": 6.669776439666748,
        "relative_population": 0.4601091887579239
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CS(=O)(=O)c1[nH]c2cncnc2[nH+]1",
        "std_free_energy": 7.907962799072266,
        "relative_population": 0.13339004010006333
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CS(=O)(=O)c1nc2nc[nH+]cc2[nH]1",
        "std_free_energy": 6.793654441833496,
        "relative_population": 0.4065007711420128
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CS(=O)(=O)c1nc2ncncc2[n-]1",
        "std_free_energy": -6.094725608825684,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]