[
  {
    "molid": "mol30128",
    "smiles": "COc1cc(C(=O)C(/C=C2\\CC=C(O)C=C2O)O[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(C(=O)[C@@H](/C=C2\\CC=C(O)C=C2O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O",
        "std_free_energy": -5.592660903930664,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1cc(C(=O)[C-](/C=C2\\CC=C(O)C=C2O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O",
        "std_free_energy": -0.3738584518432617,
        "relative_population": 0.07738216559038705
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "COc1cc(C(=O)[C@@H](/C=C2\\CC=C(O)C=C2O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1[O-]",
        "std_free_energy": -2.525770902633667,
        "relative_population": 0.6655866193113024
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "COc1cc(C(=O)[C@@H](/C=C2\\CC=C(O)C=C2[O-])O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O",
        "std_free_energy": -1.5721505880355835,
        "relative_population": 0.25647943129404516
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.99,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]