[
  {
    "molid": "mol3789",
    "smiles": "Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1",
        "std_free_energy": -6.5006103515625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)[NH2+]c2cccnc2)cc1",
        "std_free_energy": 3.003643035888672,
        "relative_population": 0.21048494099903928
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)Nc2cccnc2)cc1",
        "std_free_energy": 2.7516984939575195,
        "relative_population": 0.27079407286472645
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc[nH+]c2)cc1",
        "std_free_energy": 2.1016910076141357,
        "relative_population": 0.5187209861362342
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)Nc2ccc[nH+]c2)cc1",
        "std_free_energy": 14.293943405151367,
        "relative_population": 0.38904191768529073
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)[NH2+]c2cccnc2)cc1",
        "std_free_energy": 14.200545310974121,
        "relative_population": 0.4271286216511738
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Nc1ccc(S(=O)(=O)[NH2+]c2ccc[nH+]c2)cc1",
        "std_free_energy": 15.043622016906738,
        "relative_population": 0.18382946066353548
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1",
        "std_free_energy": -3.217421054840088,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.8899999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.59,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.2950001,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]