[
  {
    "molid": "mol29505",
    "smiles": "C[n+]1cnc2[nH]cnc2c1N",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[n+]1cnc2[n-]cnc2c1N",
        "std_free_energy": -2.5632479190826416,
        "relative_population": 0.9967246541856273
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[n+]1cnc2[nH]cnc2c1N",
        "std_free_energy": -1.9521660804748535,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]