[
  {
    "molid": "mol31056",
    "smiles": "CC1=C(Br)C(=O)C(Br)=C/C1=C(\\c1ccccc1S(=O)(=O)O)c1cc(Br)c(O)c(Br)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=C(Br)C(=O)C(Br)=C/C1=C(\\c1ccccc1S(=O)(=O)O)c1cc(Br)c(O)c(Br)c1C",
        "std_free_energy": 2.7859883308410645,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=C(Br)C(=O)C(Br)=C/C1=C(\\c1ccccc1S(=O)(=O)[O-])c1cc(Br)c(O)c(Br)c1C",
        "std_free_energy": -6.190977573394775,
        "relative_population": 0.9645478378431287
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC1=C(Br)C(=O)C(Br)=C/C1=C(\\c1ccccc1S(=O)(=O)[O-])c1cc(Br)c([O-])c(Br)c1C",
        "std_free_energy": -5.430963516235352,
        "relative_population": 0.881321240157145
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "[CH2-]C1=C(Br)C(=O)C(Br)=C/C1=C(\\c1ccccc1S(=O)(=O)[O-])c1cc(Br)c(O)c(Br)c1C",
        "std_free_energy": -3.424043893814087,
        "relative_population": 0.1184513784968654
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.86999988555908,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]