[
  {
    "molid": "mol38365",
    "smiles": "CCNCCOP(=O)(O)Oc1cccc([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH2+]CCO[P@](=O)([O-])Oc1cccc([N+](=O)[O-])c1",
        "std_free_energy": -11.8738374710083,
        "relative_population": 0.999995095896497
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCNCCO[P@](=O)([O-])Oc1cccc([N+](=O)[O-])c1",
        "std_free_energy": -7.357200622558594,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.39999961853027,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]