[
  {
    "molid": "mol31505",
    "smiles": "C[n+]1ccc(/C=N/O)[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[n+]1ccc(/C=N/[O-])[nH]1",
        "std_free_energy": -2.497095823287964,
        "relative_population": 0.06405646905999084
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[n+]1ccc(/C=N/O)[n-]1",
        "std_free_energy": -5.178691864013672,
        "relative_population": 0.9357619003263181
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[n+]1ccc(/C=N/O)[nH]1",
        "std_free_energy": 1.0265997648239136,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]