[
  {
    "molid": "mol28943",
    "smiles": "O=P(O)(O)CCBr",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=P(O)(O)CCBr",
        "std_free_energy": -1.410325050354004,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=P([O-])(O)CCBr",
        "std_free_energy": -11.854598045349121,
        "relative_population": 0.999975970825508
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=P([O-])([O-])CCBr",
        "std_free_energy": -12.288177490234375,
        "relative_population": 0.9999994975342854
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.30000019073486,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]