[
  {
    "molid": "mol35990",
    "smiles": "O=C(O)C1CCCN1c1ccc([N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])[C@@H]1CCC[NH+]1c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -2.783435344696045,
        "relative_population": 0.0953927023402028
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)[C@@H]1CCCN1c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -5.032934188842773,
        "relative_population": 0.9046072976597972
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H]1CCCN1c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -11.136077880859375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.33999991416931,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]