[
  {
    "molid": "mol31645",
    "smiles": "CCCCOC(=O)/C(C[n+]1cccc2ccccc21)=N\\O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCOC(=O)/C(C[n+]1cccc2ccccc21)=N\\[O-]",
        "std_free_energy": -4.5083160400390625,
        "relative_population": 0.9967805086627234
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCOC(=O)/C(C[n+]1cccc2ccccc21)=N\\O",
        "std_free_energy": -4.634864330291748,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]