[
  {
    "molid": "mol33003",
    "smiles": "O=C(O)C(Cl)C(Br)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)[C@@H](Cl)[C@H](Br)C(=O)O",
        "std_free_energy": 0.7933046817779541,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H](Cl)[C@H](Br)C(=O)O",
        "std_free_energy": -8.569307327270508,
        "relative_population": 0.5082109267909484
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C(O)[C@@H](Cl)[C@H](Br)C(=O)[O-]",
        "std_free_energy": -8.534400939941406,
        "relative_population": 0.490777164321431
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])[C@@H](Cl)[C@H](Br)C(=O)[O-]",
        "std_free_energy": -14.132598876953125,
        "relative_population": 0.9999862817322768
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.76,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.46000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.95,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.76999998092651,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]