[
  {
    "molid": "mol26533",
    "smiles": "COc1ccc2c(c1)ncn2C(=O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2c(c1)ncn2C(=O)c1ccccc1",
        "std_free_energy": -7.278122901916504,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2c(c1)[nH+]cn2C(=O)c1ccccc1",
        "std_free_energy": 1.8288952112197876,
        "relative_population": 0.8242390335637971
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2c(c1)ncn2C(=[OH+])c1ccccc1",
        "std_free_energy": 3.3742308616638184,
        "relative_population": 0.17576096643620287
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]