[
  {
    "molid": "mol8472",
    "smiles": "Nc1ccc(C(=O)O)c([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(C(=O)O)c([N+](=O)[O-])c1",
        "std_free_energy": -3.725820541381836,
        "relative_population": 0.8427388498180538
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]c1ccc(C(=O)[O-])c([N+](=O)[O-])c1",
        "std_free_energy": -2.0470712184906006,
        "relative_population": 0.15726115018194617
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(C(=O)O)c([N+](=O)[O-])c1",
        "std_free_energy": 7.412285804748535,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(C(=O)[O-])c([N+](=O)[O-])c1",
        "std_free_energy": -11.841645240783691,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.217,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.78,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.42,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.527,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]