[
  {
    "molid": "mol3896",
    "smiles": "NCc1cccs1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCc1cccs1",
        "std_free_energy": -2.474151134490967,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]Cc1cccs1",
        "std_free_energy": -8.346034049987793,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.92000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]