[
  {
    "molid": "mol4048",
    "smiles": "Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1",
        "std_free_energy": -6.9716796875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2cccn[nH+]2)cc1",
        "std_free_energy": 8.081026077270508,
        "relative_population": 0.07082535901943661
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)[NH2+]c2cccnn2)cc1",
        "std_free_energy": 6.857872486114502,
        "relative_population": 0.24065652416207906
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc[nH+]n2)cc1",
        "std_free_energy": 7.436903953552246,
        "relative_population": 0.13487376117203745
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)Nc2cccnn2)cc1",
        "std_free_energy": 6.024720668792725,
        "relative_population": 0.5536443556464469
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc[nH+][nH+]2)cc1",
        "std_free_energy": 19.360029220581055,
        "relative_population": 0.072627897149794
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)Nc2ccc[nH+]n2)cc1",
        "std_free_energy": 17.741579055786133,
        "relative_population": 0.3664269820588782
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)[NH2+]c2cccnn2)cc1",
        "std_free_energy": 18.993701934814453,
        "relative_population": 0.1047604580547953
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)Nc2cccn[nH+]2)cc1",
        "std_free_energy": 19.17026138305664,
        "relative_population": 0.08780486804504814
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "Nc1ccc(S(=O)(=O)[NH2+]c2ccc[nH+]n2)cc1",
        "std_free_energy": 19.047060012817383,
        "relative_population": 0.09931715486121295
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "Nc1ccc(S(=O)(=O)[NH2+]c2cccn[nH+]2)cc1",
        "std_free_energy": 18.050434112548828,
        "relative_population": 0.2690626398302714
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)[N-]c2cccnn2)cc1",
        "std_free_energy": -5.22469425201416,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.06,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.0599999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]