[
  {
    "molid": "mol5882",
    "smiles": "CCOP(=O)(OCC)OCCCN(CC)CC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOP(=O)(OCC)OCCCN(CC)CC",
        "std_free_energy": -1.7592625617980957,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOP(=O)(OCC)OCCC[NH+](CC)CC",
        "std_free_energy": -8.505707740783691,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.39999961853027,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]