[
  {
    "molid": "mol7726",
    "smiles": "Sc1ccc(Cl)c2cccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[S-]c1ccc(Cl)c2ccc[nH+]c12",
        "std_free_energy": -3.725079298019409,
        "relative_population": 0.11560837554610343
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Sc1ccc(Cl)c2cccnc12",
        "std_free_energy": -5.75977087020874,
        "relative_population": 0.8843916244538965
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Sc1ccc(Cl)c2ccc[nH+]c12",
        "std_free_energy": 4.457703590393066,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[S-]c1ccc(Cl)c2cccnc12",
        "std_free_energy": -4.0482892990112305,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]