[
  {
    "molid": "mol21408",
    "smiles": "O=P(O)(O)OCCCNCCCl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=P([O-])(O)OCCC[NH2+]CCCl",
        "std_free_energy": -10.120844841003418,
        "relative_population": 0.99990984551516
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=P(O)(O)OCCC[NH2+]CCCl",
        "std_free_energy": -0.3596866726875305,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=P([O-])([O-])OCCC[NH2+]CCCl",
        "std_free_energy": -12.635178565979004,
        "relative_population": 0.9811335877992727
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.90000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]