[
  {
    "molid": "mol20212",
    "smiles": "Clc1ccccc1Nc1c2ccccc2nc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1ccccc1Nc1c2ccccc2nc2ccccc12",
        "std_free_energy": -4.647046089172363,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1ccccc1Nc1c2ccccc2[nH+]c2ccccc12",
        "std_free_energy": -7.888979434967041,
        "relative_population": 0.5402061005411654
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1ccccc1[NH2+]c1c2ccccc2nc2ccccc12",
        "std_free_energy": -7.72780704498291,
        "relative_population": 0.45979389945883464
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]