[
  {
    "molid": "mol28428",
    "smiles": "Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1",
        "std_free_energy": -5.07537841796875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)[NH2+]n2cnnc2)cc1",
        "std_free_energy": 5.996291160583496,
        "relative_population": 0.4498246561209895
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nn2cn[nH+]c2)cc1",
        "std_free_energy": 7.130465984344482,
        "relative_population": 0.14470295138440237
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)Nn2cnnc2)cc1",
        "std_free_energy": 6.100096225738525,
        "relative_population": 0.40547239249460815
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)[N-]n2cnnc2)cc1",
        "std_free_energy": -6.7971391677856445,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.66,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]