[
  {
    "molid": "mol29883",
    "smiles": "NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC[N-]S2(=O)=O",
        "std_free_energy": 0.2825431525707245,
        "relative_population": 0.4915733791768811
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O",
        "std_free_energy": 0.24883347749710083,
        "relative_population": 0.5084266208231188
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[NH-]S(=O)(=O)c1cc2c(cc1C(F)(F)F)NC[N-]S2(=O)=O",
        "std_free_energy": 4.576180458068848,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.89999961853027,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]