[
  {
    "molid": "mol32803",
    "smiles": "CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+]1CC[C@]23c4c5ccc(O[C@H]6O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@H]6O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5",
        "std_free_energy": -11.161918640136719,
        "relative_population": 0.9998123921133003
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CN1CC[C@]23c4c5ccc(O[C@H]6O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@H]6O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5",
        "std_free_energy": -7.940766334533691,
        "relative_population": 0.999969777722204
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1000004,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]