[
  {
    "molid": "mol4102",
    "smiles": "Nc1ccc(S(=O)(=O)Nc2nccc(N)n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2nccc(N)n2)cc1",
        "std_free_energy": -7.592846870422363,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2nccc([NH3+])n2)cc1",
        "std_free_energy": 1.2441567182540894,
        "relative_population": 0.13796549164281438
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccnc(NS(=O)(=O)c2ccc([NH3+])cc2)n1",
        "std_free_energy": 0.11694832146167755,
        "relative_population": 0.4259031572896551
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)[NH2+]c2nccc(N)n2)cc1",
        "std_free_energy": 1.0335708856582642,
        "relative_population": 0.1703047409207674
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2nccc(N)[nH+]2)cc1",
        "std_free_energy": 0.7791105508804321,
        "relative_population": 0.21965316084761347
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)[N-]c2nccc(N)n2)cc1",
        "std_free_energy": -0.423260360956192,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.44,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.4399996,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]