[
  {
    "molid": "mol17494",
    "smiles": "CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C",
        "std_free_energy": -3.23602032661438,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)C[NH+](C)C",
        "std_free_energy": -7.733364582061768,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]