[
  {
    "molid": "mol26627",
    "smiles": "NCc1ccc2nc3ccccc3cc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCc1ccc2nc3ccccc3cc2c1",
        "std_free_energy": -3.29375958442688,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]Cc1ccc2nc3ccccc3cc2c1",
        "std_free_energy": -8.136204719543457,
        "relative_population": 0.9221572785994318
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCc1ccc2[nH+]c3ccccc3cc2c1",
        "std_free_energy": -5.66417932510376,
        "relative_population": 0.07784272140056818
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]