[
  {
    "molid": "mol29639",
    "smiles": "COc1nc(O)cc[n+]1C1OC(CO)C2OC21",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1nc([O-])cc[n+]1[C@H]1O[C@H](CO)[C@@H]2O[C@@H]21",
        "std_free_energy": -3.913374662399292,
        "relative_population": 0.9999634947294739
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1nc(O)cc[n+]1[C@H]1O[C@H](CO)[C@@H]2O[C@@H]21",
        "std_free_energy": 8.026086807250977,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]