[
  {
    "molid": "mol31999",
    "smiles": "O=C(NCCCCCCNCCc1ccc(O)c2nc(O)sc12)Nc1ccccc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(NCCCCCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)Nc1ccccc1",
        "std_free_energy": -5.742949485778809,
        "relative_population": 0.7534594393359938
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(NCCCCCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)Nc1ccccc1",
        "std_free_energy": -4.588191032409668,
        "relative_population": 0.23744042112143043
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(NCCCCCC[NH2+]CCc1ccc(O)c2nc(O)sc12)Nc1ccccc1",
        "std_free_energy": -7.4768805503845215,
        "relative_population": 0.9769787862759304
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]