[
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    "molid": "mol35098",
    "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)[C@@H]1F)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)[C@@H]1F)C(=O)c1ccccc1C3=O",
        "std_free_energy": -3.962195873260498,
        "relative_population": 0.5380460493770916
      },
      {
        "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](N)[C@H](O)[C@H](C)O2)[C@@H]1F)C(=O)c1ccccc1C3=O",
        "std_free_energy": -2.0797066688537598,
        "relative_population": 0.08189639278336029
      },
      {
        "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]([NH3+])[C@H](O)[C@H](C)O2)[C@@H]1F)C(=O)c1ccccc1C3=O",
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        "relative_population": 0.3800575578395482
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      {
        "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)[C@@H]1F)C(=O)c1ccccc1C3=O",
        "std_free_energy": -5.328120231628418,
        "relative_population": 0.9417357350406895
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.39999961853027,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]