[
  {
    "molid": "mol25517",
    "smiles": "COc1nn(-c2ccccc2)c(O)[n+]1C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1nn(-c2ccccc2)c(O)[n+]1C",
        "std_free_energy": 8.645807266235352,
        "relative_population": 0.9922671880324818
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1nn(-c2ccccc2)c([OH2+])[n+]1C",
        "std_free_energy": 21.321956634521484,
        "relative_population": 0.35422361357370497
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1[nH+]n(-c2ccccc2)c(O)[n+]1C",
        "std_free_energy": 20.721431732177734,
        "relative_population": 0.6457763864262951
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -3.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]