[
  {
    "molid": "mol31009",
    "smiles": "OC[C@H]1OC(Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-]c1cc(O)cc2[o+]c(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12",
        "std_free_energy": -2.785140037536621,
        "relative_population": 0.2901153930835551
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[O-]c1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O",
        "std_free_energy": -1.9582358598709106,
        "relative_population": 0.12689685274581866
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[O-]c1cc(O)c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)[o+]c2c1",
        "std_free_energy": -3.230325698852539,
        "relative_population": 0.4528062873745363
      },
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "[O-]c1ccc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O",
        "std_free_energy": -1.9833014011383057,
        "relative_population": 0.1301177896726309
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "std_free_energy": 1.2973108291625977,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]