[
  {
    "molid": "mol21601",
    "smiles": "COc1cc(Nc2c3ccccc3nc3cnccc23)ccc1NS(C)(=O)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(Nc2c3ccccc3nc3cnccc23)ccc1NS(C)(=O)=O",
        "std_free_energy": -5.654671669006348,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(Nc2c3ccccc3nc3c[nH+]ccc23)ccc1NS(C)(=O)=O",
        "std_free_energy": -6.740571022033691,
        "relative_population": 0.2580384207384629
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc([NH2+]c2c3ccccc3nc3cnccc23)ccc1NS(C)(=O)=O",
        "std_free_energy": -6.726820468902588,
        "relative_population": 0.25451453295123394
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc(Nc2c3ccccc3[nH+]c3cnccc23)ccc1NS(C)(=O)=O",
        "std_free_energy": -7.324462890625,
        "relative_population": 0.4626636628677268
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]