[
  {
    "molid": "mol26310",
    "smiles": "Cn1c(=O)c(-c2ccccc2)nc2cnc(O)nc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(=O)c(-c2ccccc2)nc2cnc(O)nc21",
        "std_free_energy": -7.127612113952637,
        "relative_population": 0.9999999107970202
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(=O)c(-c2ccccc2)nc2c[nH+]c(O)nc21",
        "std_free_energy": 8.16490364074707,
        "relative_population": 0.22335153343293795
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c(=O)c(-c2ccccc2)[nH+]c2cnc(O)nc21",
        "std_free_energy": 8.03132152557373,
        "relative_population": 0.25527184306207723
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cn1c(=O)c(-c2ccccc2)nc2cnc(O)[nH+]c21",
        "std_free_energy": 7.331766128540039,
        "relative_population": 0.5138258658111625
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c(=O)c(-c2ccccc2)nc2cnc([O-])nc21",
        "std_free_energy": -2.767610549926758,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.23,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]