[
  {
    "molid": "mol7753",
    "smiles": "Sc1ccc(I)c2cccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Sc1ccc(I)c2cccnc12",
        "std_free_energy": -5.892022609710693,
        "relative_population": 0.9465393923545392
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[S-]c1ccc(I)c2ccc[nH+]c12",
        "std_free_energy": -3.018155097961426,
        "relative_population": 0.05346060764546075
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Sc1ccc(I)c2ccc[nH+]c12",
        "std_free_energy": 4.287229537963867,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[S-]c1ccc(I)c2cccnc12",
        "std_free_energy": -3.8100833892822266,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.48,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]