[
  {
    "molid": "mol28696",
    "smiles": "Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1",
        "std_free_energy": -6.723893165588379,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)[NH2+]c2ccnn2-c2ccccc2)cc1",
        "std_free_energy": 4.363783836364746,
        "relative_population": 0.3258534815294986
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1",
        "std_free_energy": 3.684478998184204,
        "relative_population": 0.6427479619781858
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)[N-]c2ccnn2-c2ccccc2)cc1",
        "std_free_energy": -4.377755165100098,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.91,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.5,
        "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"
      }
    ]
  }
]