[
  {
    "molid": "mol29834",
    "smiles": "COc1ccc2nccc([C@H](O)C3CCC4CCN3CC4)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2nccc([C@H](O)[C@H]3CCC4CCN3CC4)c2c1",
        "std_free_energy": -3.578700065612793,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2nccc([C@H](O)[C@H]3CCC4CC[NH+]3CC4)c2c1",
        "std_free_energy": -8.81324577331543,
        "relative_population": 0.9554839769902473
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]