[
  {
    "molid": "mol13761",
    "smiles": "[O-][n+]1ccc(NO)c2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-][n+]1ccc(NO)c2ccccc21",
        "std_free_energy": -7.74818754196167,
        "relative_population": 0.9999908680623593
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]Nc1cc[n+]([O-])c2ccccc12",
        "std_free_energy": -0.766026496887207,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.52,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.5200005,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.56,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]