[
  {
    "molid": "mol31979",
    "smiles": "O=C(CCCCCNCCc1ccc(O)c2nc(O)sc12)NCCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(CCCCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)NCCc1ccccc1",
        "std_free_energy": -4.719752311706543,
        "relative_population": 0.24333411109307948
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=C(CCCCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)NCCc1ccccc1",
        "std_free_energy": -5.843447685241699,
        "relative_population": 0.7485446204760214
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "O=C(CCCCC[NH2+]CCc1ccc(O)c2nc(O)sc12)NCCc1ccccc1",
        "std_free_energy": -7.545364856719971,
        "relative_population": 0.9901989420437165
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]