[
  {
    "molid": "mol38055",
    "smiles": "COCCNCCOP(=O)(O)Oc1ccc(C#N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCC[NH2+]CCO[P@](=O)([O-])Oc1ccc(C#N)cc1",
        "std_free_energy": -11.366812705993652,
        "relative_population": 0.9999586173707968
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COCCNCCO[P@](=O)([O-])Oc1ccc(C#N)cc1",
        "std_free_energy": -8.209908485412598,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.36999988555908,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]