[
  {
    "molid": "mol24784",
    "smiles": "NNS(=O)(=O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNS(=O)(=O)c1ccccc1",
        "std_free_energy": -7.064798355102539,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]NS(=O)(=O)c1ccccc1",
        "std_free_energy": 5.224400043487549,
        "relative_population": 0.4213864871324831
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N[NH2+]S(=O)(=O)c1ccccc1",
        "std_free_energy": 4.907315731048584,
        "relative_population": 0.5786135128675169
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[N-]S(=O)(=O)c1ccccc1",
        "std_free_energy": 2.5912275314331055,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]