[
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    "molid": "mol34064",
    "smiles": "CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)[C@]1(O)Cc2c([O-])c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O",
        "std_free_energy": -3.6657938957214355,
        "relative_population": 0.32156495523876644
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O",
        "std_free_energy": -4.326872825622559,
        "relative_population": 0.6228330412134381
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O",
        "std_free_energy": -1.910813570022583,
        "relative_population": 0.05560200354779544
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O",
        "std_free_energy": -5.5604472160339355,
        "relative_population": 0.9488890819984492
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.39999961853027,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]