[
  {
    "molid": "mol28478",
    "smiles": "CC1=CN(NS(=O)(=O)c2ccc(N)cc2)NO1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=CN(NS(=O)(=O)c2ccc(N)cc2)NO1",
        "std_free_energy": -5.699216842651367,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=C[NH+](NS(=O)(=O)c2ccc(N)cc2)NO1",
        "std_free_energy": 5.039337158203125,
        "relative_population": 0.17448555057096105
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=CN(NS(=O)(=O)c2ccc([NH3+])cc2)NO1",
        "std_free_energy": 4.4613237380981445,
        "relative_population": 0.3110194198782082
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC1=CN([NH2+]S(=O)(=O)c2ccc(N)cc2)NO1",
        "std_free_energy": 4.694965362548828,
        "relative_population": 0.24621711527823184
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC1=CN(NS(=O)(=O)c2ccc(N)cc2)[NH2+]O1",
        "std_free_energy": 4.609155654907227,
        "relative_population": 0.268277914272599
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=CN([N-]S(=O)(=O)c2ccc(N)cc2)NO1",
        "std_free_energy": -5.085008144378662,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]