[
  {
    "molid": "mol16146",
    "smiles": "Nc1c(Cc2cccc3ccccc23)c(C2CC2)c2n(c1=O)C(C(=O)Nc1ccccc1)CS2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1c(Cc2cccc3ccccc23)c(C2CC2)c2n(c1=O)[C@@H](C(=O)Nc1ccccc1)CS2",
        "std_free_energy": -6.572425842285156,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1c(Cc2cccc3ccccc23)c(C2CC2)c2n(c1=O)[C@@H](C(=O)Nc1ccccc1)CS2",
        "std_free_energy": 1.902490258216858,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]