[
  {
    "molid": "mol30138",
    "smiles": "COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=CC3(O)O2)cc(OC)c1O",
    "microspecies": [
      {
        "id": "-3_15",
        "charge": -3,
        "smiles": "COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3([O-])O2)cc(OC)c1[O-]",
        "std_free_energy": 4.386689186096191,
        "relative_population": 0.7721832412787519
      },
      {
        "id": "-2_9",
        "charge": -2,
        "smiles": "COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1[O-]",
        "std_free_energy": 2.8657569885253906,
        "relative_population": 0.5007817152398374
      },
      {
        "id": "-2_12",
        "charge": -2,
        "smiles": "COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O",
        "std_free_energy": 2.9671621322631836,
        "relative_population": 0.4524897741309478
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]