[
  {
    "molid": "mol21821",
    "smiles": "COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC",
        "std_free_energy": -3.425668239593506,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(C(=O)NCc2ccc(OCC[NH+](C)C)cc2)cc(OC)c1OC",
        "std_free_energy": -8.756637573242188,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      },
      {
        "pka_value": 8.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]