[
  {
    "molid": "mol29755",
    "smiles": "COc1ccc2nccc([C@H](O)C3C4CCN3CC4)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2nccc([C@H](O)[C@H]3C4CCN3CC4)c2c1",
        "std_free_energy": -3.6183440685272217,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2nccc([C@H](O)[C@H]3C4CC[NH+]3CC4)c2c1",
        "std_free_energy": -8.712599754333496,
        "relative_population": 0.9509977240727087
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]