[
  {
    "molid": "mol25510",
    "smiles": "NCCc1nc(-c2ccccc2)cs1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCc1nc(-c2ccccc2)cs1",
        "std_free_energy": -2.8319077491760254,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]CCc1nc(-c2ccccc2)cs1",
        "std_free_energy": -8.769482612609863,
        "relative_population": 0.9802680095140538
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]