[
  {
    "molid": "mol4244",
    "smiles": "Cc1nc(NS(=O)(=O)c2ccc(N)cc2)no1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(NS(=O)(=O)c2ccc(N)cc2)no1",
        "std_free_energy": -4.188858985900879,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(NS(=O)(=O)c2ccc(N)cc2)[nH+]o1",
        "std_free_energy": 6.471938133239746,
        "relative_population": 0.11404534794948444
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc([NH2+]S(=O)(=O)c2ccc(N)cc2)no1",
        "std_free_energy": 5.6738691329956055,
        "relative_population": 0.2533229504159416
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc(NS(=O)(=O)c2ccc([NH3+])cc2)no1",
        "std_free_energy": 5.357494354248047,
        "relative_population": 0.347595670296492
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1[nH+]c(NS(=O)(=O)c2ccc(N)cc2)no1",
        "std_free_energy": 5.5559186935424805,
        "relative_population": 0.285036031338082
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc([N-]S(=O)(=O)c2ccc(N)cc2)no1",
        "std_free_energy": -9.097427368164062,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.4000001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]