[
  {
    "molid": "mol26450",
    "smiles": "Cn1c(/C=N/O)nc2ccccc21",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cn1c(/C=N/O)nc2ccccc21",
        "std_free_energy": -7.643840789794922,
        "relative_population": 0.9999859069887681
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(/C=[NH+]/O)nc2ccccc21",
        "std_free_energy": 1.0997017621994019,
        "relative_population": 0.08673433454552779
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(/C=N/O)[nH+]c2ccccc21",
        "std_free_energy": -1.2544752359390259,
        "relative_population": 0.9132656654544722
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c(/C=N/[O-])nc2ccccc21",
        "std_free_energy": -0.1768726408481598,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]