[
  {
    "molid": "mol8930",
    "smiles": "O=P(O)(O)C(Br)P(=O)(O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=P(O)(O)C(Br)P(=O)(O)O",
        "std_free_energy": 1.1993533372879028,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=P([O-])(O)C(Br)P(=O)([O-])O",
        "std_free_energy": -13.18594741821289,
        "relative_population": 0.6114590102098947
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=P([O-])([O-])C(Br)P(=O)(O)O",
        "std_free_energy": -12.732498168945312,
        "relative_population": 0.3885409897901054
      },
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=P([O-])([O-])C(Br)P(=O)([O-])[O-]",
        "std_free_energy": -14.529226303100586,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=P([O-])([O-])C(Br)P(=O)([O-])O",
        "std_free_energy": -14.36459732055664,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=P([O-])(O)C(Br)P(=O)(O)O",
        "std_free_energy": -8.926013946533203,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.55,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.15,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]