[
  {
    "molid": "mol25478",
    "smiles": "COc1nc(O)n(-c2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1nc(O)n(-c2ccccc2)n1",
        "std_free_energy": -4.983566761016846,
        "relative_population": 0.9999987046049472
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1nc(O)n(-c2ccccc2)[nH+]1",
        "std_free_energy": 10.569409370422363,
        "relative_population": 0.6103010592293265
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1nn(-c2ccccc2)c(O)[nH+]1",
        "std_free_energy": 11.017987251281738,
        "relative_population": 0.3896989407706734
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1[nH+]c(O)n(-c2ccccc2)[nH+]1",
        "std_free_energy": 21.131813049316406,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1nc([O-])n(-c2ccccc2)n1",
        "std_free_energy": -5.723033905029297,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -3.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]