[
  {
    "molid": "mol20757",
    "smiles": "COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1",
        "std_free_energy": -6.061091423034668,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(S(=O)(=O)NCCC[NH+]2CCN(c3ccccc3OC)CC2)cc1",
        "std_free_energy": -8.256877899169922,
        "relative_population": 0.979449603553805
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]