[
  {
    "molid": "mol26303",
    "smiles": "CCOC(=O)Cc1nc2c(O)ncnc2nc1O",
    "microspecies": [
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "CCOC(=O)Cc1nc2c(O)ncnc2nc1O",
        "std_free_energy": -5.374825954437256,
        "relative_population": 0.9999980317202264
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)Cc1nc2c([O-])ncnc2nc1O",
        "std_free_energy": -3.5630698204040527,
        "relative_population": 0.4340799178863342
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CCOC(=O)Cc1nc2c(O)ncnc2nc1[O-]",
        "std_free_energy": -3.7926642894744873,
        "relative_population": 0.5461114789546764
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCOC(=O)Cc1nc2c([O-])ncnc2nc1[O-]",
        "std_free_energy": 6.613489151000977,
        "relative_population": 0.5295692626279774
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CCOC(=O)[CH-]c1nc2c(O)ncnc2nc1[O-]",
        "std_free_energy": 7.677704811096191,
        "relative_population": 0.18270051898107023
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CCOC(=O)[CH-]c1nc2c([O-])ncnc2nc1O",
        "std_free_energy": 7.223529815673828,
        "relative_population": 0.28773021839095236
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.23,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.62,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]