[
  {
    "molid": "mol17183",
    "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](NC(=O)CNC(=O)CN(C)C)[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](NC(=O)CNC(=O)C[NH+](C)C)[C@H](O)[C@H](C)O1",
        "std_free_energy": -2.7229971885681152,
        "relative_population": 0.1879260580776027
      },
      {
        "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](NC(=O)CNC(=O)CN(C)C)[C@H](O)[C@H](C)O1",
        "std_free_energy": -3.880080223083496,
        "relative_population": 0.5977254960656672
      },
      {
        "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](NC(=O)CNC(=O)C[NH+](C)C)[C@H](O)[C@H](C)O1",
        "std_free_energy": -2.8545515537261963,
        "relative_population": 0.21434844585673002
      },
      {
        "id": "1_1",
        "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](NC(=O)CNC(=O)C[NH+](C)C)[C@H](O)[C@H](C)O1",
        "std_free_energy": -2.877378463745117,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.39,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]