[
  {
    "molid": "mol35341",
    "smiles": "Cc1cc(C)c(C(F)(F)P(=O)(O)O)cc1C(F)(F)P(=O)(O)O",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "Cc1cc(C)c(C(F)(F)P(=O)([O-])O)cc1C(F)(F)P(=O)([O-])[O-]",
        "std_free_energy": -13.793424606323242,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1cc(C)c(C(F)(F)P(=O)(O)O)cc1C(F)(F)P(=O)([O-])[O-]",
        "std_free_energy": -11.212203025817871,
        "relative_population": 0.08520112055015436
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "Cc1cc(C)c(C(F)(F)P(=O)([O-])O)cc1C(F)(F)P(=O)([O-])O",
        "std_free_energy": -13.585892677307129,
        "relative_population": 0.9147988794498456
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.32999992370606,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.92000007629395,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]