[
  {
    "molid": "mol31569",
    "smiles": "OCC[n+]1ccccc1/C=N/O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[O-]/N=C/c1cccc[n+]1CCO",
        "std_free_energy": -3.6754841804504395,
        "relative_population": 0.9996813295513274
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]C[CH-][n+]1ccccc1/C=N/O",
        "std_free_energy": 5.98260498046875,
        "relative_population": 0.0694356880265978
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]/N=C/c1cccc[n+]1[CH-]CO",
        "std_free_energy": 3.4809963703155518,
        "relative_population": 0.8472616681522472
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[O-]CC[n+]1ccccc1/C=N/[O-]",
        "std_free_energy": 5.800525665283203,
        "relative_population": 0.08330264382115506
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.80000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]