[
  {
    "molid": "mol18558",
    "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(N(C)C)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1",
    "microspecies": [
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(N(C)C)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1",
        "std_free_energy": -6.282871723175049,
        "relative_population": 0.9223908451786195
      },
      {
        "id": "1_10",
        "charge": 1,
        "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc([NH+](C)C)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1",
        "std_free_energy": -3.69759464263916,
        "relative_population": 0.06952538678590577
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccc(N(C)C)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1",
        "std_free_energy": 4.003270149230957,
        "relative_population": 0.125414867155972
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc([NH+](C)C)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1",
        "std_free_energy": 2.07234525680542,
        "relative_population": 0.8648465319321731
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.97,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]