[
  {
    "molid": "mol26286",
    "smiles": "CNc1ncnc2c1[n+](C)c(O)c(=O)n2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncnc2c1[n+](C)c([O-])c(=O)n2C",
        "std_free_energy": -5.909371376037598,
        "relative_population": 0.9996350154871302
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1ncnc2c1[n+](C)c([O-])c(=O)n2C",
        "std_free_energy": 6.379874229431152,
        "relative_population": 0.06322898940644672
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1ncnc2c1[n+](C)c(O)c(=O)n2C",
        "std_free_energy": 3.731698989868164,
        "relative_population": 0.8933139873834398
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]