[
  {
    "molid": "mol13257",
    "smiles": "O=C(O)CNS(=O)(=O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CNS(=O)(=O)c1ccccc1",
        "std_free_energy": -3.111621141433716,
        "relative_population": 0.9358844567509361
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])C[NH2+]S(=O)(=O)c1ccccc1",
        "std_free_energy": -0.4308159351348877,
        "relative_population": 0.0641155432490638
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CNS(=O)(=O)c1ccccc1",
        "std_free_energy": -11.24940013885498,
        "relative_population": 0.9999959197447833
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])C[N-]S(=O)(=O)c1ccccc1",
        "std_free_energy": 0.07262684404850006,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 11.3999996185303,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]