[
  {
    "molid": "mol28291",
    "smiles": "CS(=O)(=O)NN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)NN",
        "std_free_energy": -7.038390159606934,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)N[NH3+]",
        "std_free_energy": 4.529414653778076,
        "relative_population": 0.6825186650709193
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CS(=O)(=O)[NH2+]N",
        "std_free_energy": 5.294785499572754,
        "relative_population": 0.31748133492908076
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CS(=O)(=O)[N-]N",
        "std_free_energy": 4.107669353485107,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.46,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]