[
  {
    "molid": "mol21412",
    "smiles": "O=P(O)(NCCCl)OCCCNCCCl",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=[P@]([O-])(NCCCl)OCCC[NH2+]CCCl",
        "std_free_energy": -11.204453468322754,
        "relative_population": 0.9998283943438083
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[P@](O)(NCCCl)OCCC[NH2+]CCCl",
        "std_free_energy": -2.928656578063965,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 1.60000002384186,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]