[
  {
    "molid": "mol21600",
    "smiles": "COc1cc(Nc2c3ccccc3nc3ccncc23)ccc1NS(C)(=O)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(Nc2c3ccccc3nc3ccncc23)ccc1NS(C)(=O)=O",
        "std_free_energy": -5.639580726623535,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(Nc2c3ccccc3nc3cc[nH+]cc23)ccc1NS(C)(=O)=O",
        "std_free_energy": -7.4602131843566895,
        "relative_population": 0.23453412690378303
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(Nc2c3ccccc3[nH+]c3ccncc23)ccc1NS(C)(=O)=O",
        "std_free_energy": -7.958533763885498,
        "relative_population": 0.38603254806934123
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc([NH2+]c2c3ccccc3nc3ccncc23)ccc1NS(C)(=O)=O",
        "std_free_energy": -7.892288684844971,
        "relative_population": 0.36128842779655745
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]