[
  {
    "molid": "mol30126",
    "smiles": "COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1[O-]",
        "std_free_energy": -2.3631861209869385,
        "relative_population": 0.25170597959391516
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "COc1cc(-c2[o+]c3cc([O-])cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O",
        "std_free_energy": -2.9877259731292725,
        "relative_population": 0.47003234469237587
      },
      {
        "id": "0_7",
        "charge": 0,
        "smiles": "COc1cc(-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O",
        "std_free_energy": -2.463357925415039,
        "relative_population": 0.2782259248929175
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O",
        "std_free_energy": 1.8441882133483887,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]