[
  {
    "molid": "mol26242",
    "smiles": "CC1Nc2c(O)ncnc2N=C1O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H]1Nc2c(O)ncnc2N=C1[O-]",
        "std_free_energy": -2.9224071502685547,
        "relative_population": 0.6605075965359434
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "C[C@H]1Nc2c([O-])ncnc2N=C1O",
        "std_free_energy": -2.256598949432373,
        "relative_population": 0.3394071517254295
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@H]1Nc2c([O-])ncnc2N=C1[O-]",
        "std_free_energy": 7.698835372924805,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.43,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]