[
  {
    "molid": "mol30130",
    "smiles": "COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(O)(O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(O)(O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O",
        "std_free_energy": -5.485138893127441,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(O)(O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O",
        "std_free_energy": -1.5238780975341797,
        "relative_population": 0.3083043314189695
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(O)(O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1[O-]",
        "std_free_energy": -0.9666569828987122,
        "relative_population": 0.1765962881458153
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(O)(O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O",
        "std_free_energy": -2.032144546508789,
        "relative_population": 0.5125272258094432
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]