[
  {
    "molid": "mol28278",
    "smiles": "[O-][S+](Nc1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-][S@@+](Nc1ccccc1)c1ccccc1",
        "std_free_energy": -5.5088653564453125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[O-][S@@+]([NH2+]c1ccccc1)c1ccccc1",
        "std_free_energy": 6.824821472167969,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]