[
  {
    "molid": "mol26717",
    "smiles": "COc1ccc2c(c1)cc1c3ccccc3[nH]c1[n+]2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2c(c1)cc1c3ccccc3[n-]c1[n+]2C",
        "std_free_energy": -2.420358419418335,
        "relative_population": 0.9995775276739531
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2c(c1)cc1c3ccccc3[nH]c1[n+]2C",
        "std_free_energy": -5.687070846557617,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]