[
  {
    "molid": "mol26232",
    "smiles": "C[n+]1cnc(O)c2ncc(N)nc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[n+]1cnc([O-])c2ncc(N)nc21",
        "std_free_energy": -5.537752628326416,
        "relative_population": 0.9994568387942674
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[n+]1cnc(O)c2ncc(N)nc21",
        "std_free_energy": 0.8628925085067749,
        "relative_population": 0.97115745821544
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]