[
  {
    "molid": "mol29895",
    "smiles": "CCC(=O)C(c1ccccc1)C1CCN(CCc2ccccc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(=O)[C@H](c1ccccc1)C1CCN(CCc2ccccc2)CC1",
        "std_free_energy": -3.4550583362579346,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC(=O)[C@H](c1ccccc1)C1CC[NH+](CCc2ccccc2)CC1",
        "std_free_energy": -8.210175514221191,
        "relative_population": 0.996264839776858
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]