[
  {
    "molid": "mol23756",
    "smiles": "Nc1cccc(O)c1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1cccc(O)c1[N+](=O)[O-]",
        "std_free_energy": -5.861401081085205,
        "relative_population": 0.9999997408003742
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cccc(O)c1[N+](=O)[O-]",
        "std_free_energy": 11.177190780639648,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cccc([O-])c1[N+](=O)[O-]",
        "std_free_energy": -4.785911560058594,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -0.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]