[
  {
    "molid": "mol31983",
    "smiles": "CC(C)(CCCCCOCCc1ccccc1)NCCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)(CCCCCOCCc1ccccc1)[NH2+]CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -5.651725769042969,
        "relative_population": 0.6725772889705518
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)(CCCCCOCCc1ccccc1)[NH2+]CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -4.90491247177124,
        "relative_population": 0.318717055372777
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)(CCCCCOCCc1ccccc1)[NH2+]CCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -6.7246785163879395,
        "relative_population": 0.98152237937218
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]