[
  {
    "molid": "mol22595",
    "smiles": "O=C(O)CC(Br)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)C[C@H](Br)C(=O)O",
        "std_free_energy": 0.3204515278339386,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)C[C@H](Br)C(=O)[O-]",
        "std_free_energy": -8.603995323181152,
        "relative_population": 0.57511105409373
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C[C@H](Br)C(=O)O",
        "std_free_energy": -8.301259994506836,
        "relative_population": 0.4248889459062701
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])C[C@H](Br)C(=O)[O-]",
        "std_free_energy": -13.445940017700195,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.69000005722046,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.41,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]