[
  {
    "molid": "mol26241",
    "smiles": "CC1(O)Nc2ncncc2N=C1O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@]1(O)[N-]c2ncncc2N=C1O",
        "std_free_energy": -0.8761882781982422,
        "relative_population": 0.2372895016915729
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "C[C@]1(O)Nc2ncncc2N=C1[O-]",
        "std_free_energy": -2.0404605865478516,
        "relative_population": 0.7601784665744392
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@]1([O-])[N-]c2ncncc2N=C1O",
        "std_free_energy": 7.163523197174072,
        "relative_population": 0.7091907124917979
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "C[C@]1(O)[N-]c2ncncc2N=C1[O-]",
        "std_free_energy": 8.27049446105957,
        "relative_population": 0.23442910415422266
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "C[C@]1([O-])Nc2ncncc2N=C1[O-]",
        "std_free_energy": 9.69552993774414,
        "relative_population": 0.05638018335397927
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]