[
  {
    "molid": "mol28639",
    "smiles": "Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1",
        "std_free_energy": -6.5497941970825195,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1",
        "std_free_energy": 5.085940837860107,
        "relative_population": 0.48896370409385453
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3[nH+]2)cc1",
        "std_free_energy": 7.076601982116699,
        "relative_population": 0.06679492587527627
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)[NH2+]c2cnc3ccccc3n2)cc1",
        "std_free_energy": 5.587532043457031,
        "relative_population": 0.29609994707469556
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2c[nH+]c3ccccc3n2)cc1",
        "std_free_energy": 6.280061721801758,
        "relative_population": 0.14814142295617364
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1",
        "std_free_energy": -6.413147926330566,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]