[
  {
    "molid": "mol21602",
    "smiles": "COc1cc(Nc2c3ccccc3nc3ncccc23)ccc1NS(C)(=O)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(Nc2c3ccccc3nc3ncccc23)ccc1NS(C)(=O)=O",
        "std_free_energy": -5.7016706466674805,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(Nc2c3ccccc3nc3[nH+]cccc23)ccc1NS(C)(=O)=O",
        "std_free_energy": -6.059306621551514,
        "relative_population": 0.2787549494417141
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc([NH2+]c2c3ccccc3nc3ncccc23)ccc1NS(C)(=O)=O",
        "std_free_energy": -6.197248458862305,
        "relative_population": 0.3199852547328308
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(Nc2c3ccccc3nc3ncccc23)ccc1[NH2+]S(C)(=O)=O",
        "std_free_energy": -4.451262950897217,
        "relative_population": 0.055828774460360095
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc(Nc2c3ccccc3[nH+]c3ncccc23)ccc1NS(C)(=O)=O",
        "std_free_energy": -6.27376651763916,
        "relative_population": 0.34543102136509496
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]