[
  {
    "molid": "mol30148",
    "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)CC3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1",
        "std_free_energy": -3.8761916160583496,
        "relative_population": 0.5259064349718882
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1",
        "std_free_energy": -3.646707773208618,
        "relative_population": 0.41806606646676625
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1",
        "std_free_energy": -1.6369109153747559,
        "relative_population": 0.05602749856134574
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1",
        "std_free_energy": -5.2685346603393555,
        "relative_population": 0.9245602682537932
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]