[
  {
    "molid": "mol23728",
    "smiles": "N#Cc1ccc(NCO)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc(NCO)cc1",
        "std_free_energy": -8.301159858703613,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccc([NH2+]CO)cc1",
        "std_free_energy": 5.571678161621094,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]