[
  {
    "molid": "mol20387",
    "smiles": "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12",
        "std_free_energy": -5.080375671386719,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc([O-])c12",
        "std_free_energy": -2.6308541297912598,
        "relative_population": 0.32439707315385935
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc([O-])cc(O)c12",
        "std_free_energy": -3.1401283740997314,
        "relative_population": 0.5398236672876651
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])c2)oc2cc(O)cc(O)c12",
        "std_free_energy": -1.7599163055419922,
        "relative_population": 0.13577925955847558
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]