[
  {
    "molid": "mol19104",
    "smiles": "Nc1nc(Cl)cc(NCc2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(Cl)cc(NCc2ccccc2)n1",
        "std_free_energy": -7.654499053955078,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(Cl)cc([NH2+]Cc2ccccc2)n1",
        "std_free_energy": 1.166293978691101,
        "relative_population": 0.20938875874869173
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(NCc2ccccc2)cc(Cl)[nH+]1",
        "std_free_energy": 0.6450177431106567,
        "relative_population": 0.3526474559120753
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(Cl)cc(NCc2ccccc2)[nH+]1",
        "std_free_energy": 1.5664855241775513,
        "relative_population": 0.14033060013619517
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]c1nc(Cl)cc(NCc2ccccc2)n1",
        "std_free_energy": 0.8146247863769531,
        "relative_population": 0.29763318520303783
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]