[
  {
    "molid": "mol38393",
    "smiles": "COCCNCCOP(=O)(O)Oc1ccc([N+](=O)[O-])cc1Cl",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COCC[NH2+]CCO[P@](=O)([O-])Oc1ccc([N+](=O)[O-])cc1Cl",
        "std_free_energy": -10.958139419555664,
        "relative_population": 0.9999781314095658
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COCCNCCO[P@](=O)([O-])Oc1ccc([N+](=O)[O-])cc1Cl",
        "std_free_energy": -8.064176559448242,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.36999988555908,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]