[
  {
    "molid": "mol3619",
    "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1",
        "std_free_energy": -6.842120170593262,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)cn1",
        "std_free_energy": -0.17741987109184265,
        "relative_population": 0.2820593474951366
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc([NH3+])nc2)cc1",
        "std_free_energy": 0.35363447666168213,
        "relative_population": 0.16584658149522796
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(N)[nH+]c2)cc1",
        "std_free_energy": -0.5741367936134338,
        "relative_population": 0.41940390251853127
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)[NH2+]c2ccc(N)nc2)cc1",
        "std_free_energy": 0.5766807794570923,
        "relative_population": 0.13269016849110407
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "Nc1ccc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)cn1",
        "std_free_energy": 10.38145637512207,
        "relative_population": 0.13872190965983935
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)Nc2ccc([NH3+])nc2)cc1",
        "std_free_energy": 8.639418601989746,
        "relative_population": 0.7919585482372453
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)[N-]c2ccc(N)nc2)cc1",
        "std_free_energy": -1.5574496984481812,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.82,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.8199997,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.1900001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]