[
  {
    "molid": "mol7983",
    "smiles": "CSc1nc2cnccc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1nc2cnccc2[nH]1",
        "std_free_energy": -5.792064666748047,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1[nH]c2ccncc2[nH+]1",
        "std_free_energy": -2.9198832511901855,
        "relative_population": 0.44273261145797765
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1nc2c[nH+]ccc2[nH]1",
        "std_free_energy": -3.1499624252319336,
        "relative_population": 0.5572673885420223
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSc1nc2cnccc2[n-]1",
        "std_free_energy": 1.76710844039917,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]