[
  {
    "molid": "mol17595",
    "smiles": "CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)cc1",
        "std_free_energy": -2.6744866371154785,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccc(OC[C@@H](O)C[NH2+]C(C)C)cc1",
        "std_free_energy": -9.752923965454102,
        "relative_population": 1.0
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC(=O)Nc1ccc(OC[C@@H]([OH2+])C[NH2+]C(C)C)cc1",
        "std_free_energy": 1.9075990915298462,
        "relative_population": 0.9984731808674685
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]