[
  {
    "molid": "mol32927",
    "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O",
        "std_free_energy": -6.317298889160156,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)[N-]S2(=O)=O",
        "std_free_energy": -5.318227767944336,
        "relative_population": 0.9814670381456897
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[NH-]S(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)[N-]S2(=O)=O",
        "std_free_energy": 1.5254480838775635,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.674,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.208,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]