[
  {
    "molid": "mol17651",
    "smiles": "Nc1cc([N+](=O)[O-])ccc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1cc([N+](=O)[O-])ccc1O",
        "std_free_energy": -5.167840003967285,
        "relative_population": 0.9987441515167564
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cc([N+](=O)[O-])ccc1O",
        "std_free_energy": 3.6122241020202637,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc([N+](=O)[O-])ccc1[O-]",
        "std_free_energy": -3.4556705951690674,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      },
      {
        "pka_value": 6.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.07,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      },
      {
        "pka_value": 2.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]