[
  {
    "molid": "mol1886",
    "smiles": "CCOP(=O)(CCCN(CC)CC)OCC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOP(=O)(CCCN(CC)CC)OCC",
        "std_free_energy": -2.07637882232666,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOP(=O)(CCC[NH+](CC)CC)OCC",
        "std_free_energy": -8.623769760131836,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.35000038146973,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.57999992370606,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]