[
  {
    "molid": "mol30155",
    "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1O[C@@H](C)[C@@H](O)[C@@H](N)O1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](N)O1",
        "std_free_energy": -3.0781891345977783,
        "relative_population": 0.42434149931896376
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H]([NH3+])O1",
        "std_free_energy": -2.139578342437744,
        "relative_population": 0.16599003589316588
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H]([NH3+])O1",
        "std_free_energy": -3.042998790740967,
        "relative_population": 0.4096684647878704
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H]([NH3+])O1",
        "std_free_energy": -3.4487056732177734,
        "relative_population": 0.8628400924387363
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([OH2+])(C(=O)CO)C[C@@H]3O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](N)O1",
        "std_free_energy": -0.7684460878372192,
        "relative_population": 0.05914368343993708
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]