[
  {
    "molid": "mol1555",
    "smiles": "OCCN(CCO)Cc1cccc(F)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCN(CCO)Cc1cccc(F)c1",
        "std_free_energy": -5.528242111206055,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCC[NH+](CCO)Cc1cccc(F)c1",
        "std_free_energy": -7.968523025512695,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]