[
  {
    "molid": "mol28509",
    "smiles": "Nc1ccc(S(=O)(=O)Nc2cc(N)ccn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2cc(N)ccn2)cc1",
        "std_free_energy": -6.354568004608154,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2cc([NH3+])ccn2)cc1",
        "std_free_energy": -2.163282871246338,
        "relative_population": 0.5384646220069051
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2cc(N)cc[nH+]2)cc1",
        "std_free_energy": 0.1287253201007843,
        "relative_population": 0.054419013507210345
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ccnc(NS(=O)(=O)c2ccc([NH3+])cc2)c1",
        "std_free_energy": -1.7572981119155884,
        "relative_population": 0.35878992059864
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Nc1ccnc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)c1",
        "std_free_energy": 12.55856704711914,
        "relative_population": 0.08994907899877941
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)Nc2cc([NH3+])ccn2)cc1",
        "std_free_energy": 10.333518028259277,
        "relative_population": 0.832383057210873
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)[N-]c2cc(N)ccn2)cc1",
        "std_free_energy": 0.7681005001068115,
        "relative_population": 0.9980914011492718
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.48,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]