[
  {
    "molid": "mol26646",
    "smiles": "N#Cc1ccc2nc3ccccc3c(N)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc2nc3ccccc3c(N)c2c1",
        "std_free_energy": -4.708405494689941,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1ccc2nc3ccccc3c([NH3+])c2c1",
        "std_free_energy": -7.845594882965088,
        "relative_population": 0.38662231065544583
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N#Cc1ccc2[nH+]c3ccccc3c(N)c2c1",
        "std_free_energy": -8.304052352905273,
        "relative_population": 0.6114943680149318
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]