[
  {
    "molid": "mol36620",
    "smiles": "COC(=O)[C@H]1[C@](C)(C(=O)O)CCC[C@]1(C)C(=O)OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)[C@H]1[C@](C)(C(=O)O)CCC[C@]1(C)C(=O)OC",
        "std_free_energy": -4.529585838317871,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)[C@H]1[C@](C)(C(=O)[O-])CCC[C@]1(C)C(=O)OC",
        "std_free_energy": -8.062872886657715,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.51999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]