[
  {
    "molid": "mol25703",
    "smiles": "C[n+]1cnc(N)cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[n+]1cnc(N)cc1[O-]",
        "std_free_energy": -5.902815818786621,
        "relative_population": 0.9999601633569365
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[n+]1cnc(N)cc1O",
        "std_free_energy": 1.916351318359375,
        "relative_population": 0.6483777437030487
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[n+]1cnc([NH3+])cc1[O-]",
        "std_free_energy": 3.0839033126831055,
        "relative_population": 0.20172824502792244
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[n+]1c[nH+]c(N)cc1[O-]",
        "std_free_energy": 3.3808963298797607,
        "relative_population": 0.1498940112690289
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]