[
  {
    "molid": "mol35824",
    "smiles": "CCNCCOP(=O)(O)Oc1ccc([N+](=O)[O-])cc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH2+]CCO[P@@](=O)([O-])Oc1ccc([N+](=O)[O-])cc1Cl",
        "std_free_energy": -11.425009727478027,
        "relative_population": 0.999992997844071
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCNCCO[P@@](=O)([O-])Oc1ccc([N+](=O)[O-])cc1Cl",
        "std_free_energy": -7.602252006530762,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.39999961853027,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]