[
  {
    "molid": "mol31518",
    "smiles": "CC1=CC(=O)C=C/C1=N/O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=CC(=O)C=C/C1=N/O",
        "std_free_energy": -5.637502670288086,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=CC(=O)C=C/C1=N/[O-]",
        "std_free_energy": -3.7767372131347656,
        "relative_population": 0.8247329018652608
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[CH2-]C1=CC(=O)C=C/C1=N/O",
        "std_free_energy": -2.2279887199401855,
        "relative_population": 0.17526709813473915
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]