[
  {
    "molid": "mol31504",
    "smiles": "C[n+]1[nH]ccc1/C=N/O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[n+]1[n-]ccc1/C=N/O",
        "std_free_energy": -3.0373618602752686,
        "relative_population": 0.6540488345832696
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[n+]1[nH]ccc1/C=N/[O-]",
        "std_free_energy": -2.3970465660095215,
        "relative_population": 0.34476627546177646
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[CH2-][n+]1[nH]ccc1/C=N/[O-]",
        "std_free_energy": 3.3047842979431152,
        "relative_population": 0.42559221296208616
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[n+]1[n-]ccc1/C=N/[O-]",
        "std_free_energy": 3.314624309539795,
        "relative_population": 0.42142491739453786
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[CH2-][n+]1[n-]ccc1/C=N/O",
        "std_free_energy": 4.327939987182617,
        "relative_population": 0.15298286964337593
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]