[
  {
    "molid": "mol2270",
    "smiles": "Clc1ccc2nsnc2c1NC1=NCCN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1ccc2nsnc2c1NC1=NCCN1",
        "std_free_energy": -4.245863914489746,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Clc1ccc2nsnc2c1NC1=[NH+]CCN1",
        "std_free_energy": -7.269894599914551,
        "relative_population": 0.9522574291009819
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]