[
  {
    "molid": "mol37075",
    "smiles": "COc1cc(C=Nc2ccc(C(=O)NCC(=O)O)cc2)ccc1O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1cc(C=Nc2ccc(C(=O)NCC(=O)[O-])cc2)ccc1O",
        "std_free_energy": -10.52692699432373,
        "relative_population": 0.9987124802014832
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COc1cc(C=Nc2ccc(C(=O)NCC(=O)[O-])cc2)ccc1[O-]",
        "std_free_energy": -3.6909453868865967,
        "relative_population": 0.5753549356789224
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "COc1cc(C=Nc2ccc(C(=O)[N-]CC(=O)[O-])cc2)ccc1O",
        "std_free_energy": -3.386763572692871,
        "relative_population": 0.42445471244945904
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.21999979019165,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]