[
  {
    "molid": "mol20506",
    "smiles": "CC(C)(C)CCN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)CCN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1",
        "std_free_energy": -3.3687033653259277,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)CC[NH+]1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1",
        "std_free_energy": -9.07815933227539,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]