[
  {
    "molid": "mol34809",
    "smiles": "CC(NOCc1ccccc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](NOCc1ccccc1)C(=O)O",
        "std_free_energy": -3.806140661239624,
        "relative_population": 0.39880062762362917
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@@H]([NH2+]OCc1ccccc1)C(=O)[O-]",
        "std_free_energy": -4.2166056632995605,
        "relative_population": 0.6011993723763708
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]([NH2+]OCc1ccccc1)C(=O)O",
        "std_free_energy": 2.7954657077789307,
        "relative_population": 0.8460105029313636
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H](NOCc1ccccc1)C(O)=[OH+]",
        "std_free_energy": 4.499113082885742,
        "relative_population": 0.15398949706863643
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.57000005245209,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]