[
  {
    "molid": "mol21640",
    "smiles": "Cc1cc(=O)c2c(O)cc(O)c([C@H]3CCN(C)C[C@H]3O)c2o1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(=O)c2c([O-])cc(O)c([C@H]3CC[NH+](C)C[C@H]3O)c2o1",
        "std_free_energy": -4.926568508148193,
        "relative_population": 0.36730578806232705
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc(=O)c2c(O)cc([O-])c([C@H]3CC[NH+](C)C[C@H]3O)c2o1",
        "std_free_energy": -5.28946590423584,
        "relative_population": 0.5279977948064319
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1cc(=O)c2c(O)cc(O)c([C@H]3CCN(C)C[C@H]3O)c2o1",
        "std_free_energy": -3.671438694000244,
        "relative_population": 0.10469641713124088
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(=O)c2c(O)cc(O)c([C@H]3CC[NH+](C)C[C@H]3O)c2o1",
        "std_free_energy": -6.118695259094238,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]