[
  {
    "molid": "mol2717",
    "smiles": "CCc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1C1C(=O)CC2(CCOCC2)CC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1C1C(=O)CC2(CCOCC2)CC1=O",
        "std_free_energy": -6.465522766113281,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1[C-]1C(=O)CC2(CCOCC2)CC1=O",
        "std_free_energy": -3.7067322731018066,
        "relative_population": 0.9991492624948
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.69,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Caine"
      }
    ]
  }
]