[
  {
    "molid": "mol31989",
    "smiles": "NC(=O)Nc1ccc(CCOCCCCCCNCCc2ccc(O)c3nc(O)sc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)Nc1ccc(CCOCCCCCC[NH2+]CCc2ccc(O)c3nc([O-])sc23)cc1",
        "std_free_energy": -5.754295825958252,
        "relative_population": 0.7538072991233676
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "NC(=O)Nc1ccc(CCOCCCCCC[NH2+]CCc2ccc([O-])c3nc(O)sc23)cc1",
        "std_free_energy": -4.599706172943115,
        "relative_population": 0.2375901453608741
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "NC(=O)Nc1ccc(CCOCCCCCC[NH2+]CCc2ccc(O)c3nc(O)sc23)cc1",
        "std_free_energy": -7.673900127410889,
        "relative_population": 0.9835533261692657
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]