[
  {
    "molid": "mol14",
    "smiles": "CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O[C@H]2OC(C(=O)O)[C@@H](O)[C@@H](O)C2O)C=C[C@H]3[C@H]1C5",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O[C@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5",
        "std_free_energy": -11.1405029296875,
        "relative_population": 0.9998374430278241
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O[C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5",
        "std_free_energy": -2.2742135524749756,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Settimo"
      }
    ]
  }
]