[
  {
    "molid": "mol5235",
    "smiles": "COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)[C@@H]1[C@H]2C[C@H]3c4[n-]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O",
        "std_free_energy": 11.931130409240723,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COC(=O)[C@@H]1[C@H]2C[C@H]3c4[n-]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1[O-]",
        "std_free_energy": 14.251546859741211,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 16.09,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]