[
  {
    "molid": "mol26235",
    "smiles": "CC1(O)C=Nc2cnc(O)nc2N1",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@@]1(O)C=Nc2cnc(O)nc2[N-]1",
        "std_free_energy": -0.08890717476606369,
        "relative_population": 0.49377746324797545
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "C[C@@]1(O)C=Nc2cnc([O-])nc2N1",
        "std_free_energy": -0.11080750077962875,
        "relative_population": 0.5047106336887582
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@@]1([O-])C=Nc2cnc(O)nc2[N-]1",
        "std_free_energy": 8.273709297180176,
        "relative_population": 0.6757976862241747
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "C[C@@]1(O)C=Nc2cnc([O-])nc2[N-]1",
        "std_free_energy": 9.264753341674805,
        "relative_population": 0.2508486341483429
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "C[C@@]1([O-])C=Nc2cnc([O-])nc2N1",
        "std_free_energy": 10.49431037902832,
        "relative_population": 0.07335367962748228
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.85,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]