[
  {
    "molid": "mol17453",
    "smiles": "CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1",
        "std_free_energy": -5.172283172607422,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(CCC[NH+]1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1",
        "std_free_energy": -5.377601146697998,
        "relative_population": 0.0999339691018658
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1",
        "std_free_energy": -7.575559616088867,
        "relative_population": 0.9000660308981342
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]