[
  {
    "molid": "mol25710",
    "smiles": "C[n+]1c(O)ccnc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[n+]1c([O-])ccnc1N",
        "std_free_energy": -6.078725814819336,
        "relative_population": 0.9999388677540814
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[n+]1c([O-])cc[nH+]c1N",
        "std_free_energy": 3.640685796737671,
        "relative_population": 0.15935251207377182
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[n+]1c([O-])ccnc1[NH3+]",
        "std_free_energy": 4.3561272621154785,
        "relative_population": 0.077919585508107
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[n+]1c(O)ccnc1N",
        "std_free_energy": 2.0749032497406006,
        "relative_population": 0.7627279024181213
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]