[
  {
    "molid": "mol21376",
    "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccncc3c2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccncc3c2)n1",
        "std_free_energy": -6.738332748413086,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccncc3c2)[nH+]1",
        "std_free_energy": -0.5992541313171387,
        "relative_population": 0.2016761263489535
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3cc[nH+]cc3c2)n1",
        "std_free_energy": -1.710150122642517,
        "relative_population": 0.6125062014006969
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH3+])(=O)=O)cc2)n(-c2ccc3ccncc3c2)n1",
        "std_free_energy": -0.5173569917678833,
        "relative_population": 0.18581767225034956
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]