[
  {
    "molid": "mol8461",
    "smiles": "Nc1cc([N+](=O)[O-])ccc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]c1cc([N+](=O)[O-])ccc1C(=O)[O-]",
        "std_free_energy": -2.0157628059387207,
        "relative_population": 0.09749469465256959
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1cc([N+](=O)[O-])ccc1C(=O)O",
        "std_free_energy": -4.2411394119262695,
        "relative_population": 0.9025053053474305
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cc([N+](=O)[O-])ccc1C(=O)O",
        "std_free_energy": 7.999887466430664,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc([N+](=O)[O-])ccc1C(=O)[O-]",
        "std_free_energy": -10.881821632385254,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]