[
  {
    "molid": "mol11795",
    "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1",
        "std_free_energy": -6.85576868057251,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(S([NH3+])(=O)=O)cc2)cc1",
        "std_free_energy": 6.2195563316345215,
        "relative_population": 0.10159589888382942
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)[NH2+]c2ccc(S(N)(=O)=O)cc2)cc1",
        "std_free_energy": 4.560691833496094,
        "relative_population": 0.5337180307248061
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)cc1",
        "std_free_energy": 4.941522598266602,
        "relative_population": 0.36468607039136447
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)cc1",
        "std_free_energy": -3.850741386413574,
        "relative_population": 0.9824919347679731
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.8499999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]