[
  {
    "molid": "mol30699",
    "smiles": "COC(=O)CNCC(=O)c1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)CNCC(=O)c1ccc(O)cc1",
        "std_free_energy": -5.350700378417969,
        "relative_population": 0.9727735823743154
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC(=O)C[NH2+]CC(=O)c1ccc(O)cc1",
        "std_free_energy": -4.148752212524414,
        "relative_population": 0.9981309713610063
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)CNCC(=O)c1ccc([O-])cc1",
        "std_free_energy": -1.097399115562439,
        "relative_population": 0.9894500920878961
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]