[
  {
    "molid": "mol31981",
    "smiles": "CC(C)(CCCCOCCc1cccc(N)c1)CNCCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "CC(C)(CCCCOCCc1cccc(N)c1)C[NH2+]CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -5.738476276397705,
        "relative_population": 0.6598815201377713
      },
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "CC(C)(CCCCOCCc1cccc(N)c1)C[NH2+]CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -5.033442497253418,
        "relative_population": 0.3260421034839783
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)(CCCCOCCc1cccc(N)c1)C[NH2+]CCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -7.5932841300964355,
        "relative_population": 0.9427305177176662
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]