[
  {
    "molid": "mol37443",
    "smiles": "Cc1ncc(CO)c(CN[C@@H](Cc2ccccc2)C(=O)O)c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ncc(CO)c(C[NH2+][C@@H](Cc2ccccc2)C(=O)[O-])c1O",
        "std_free_energy": -11.322698593139648,
        "relative_population": 0.9452307527211047
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1ncc(CO)c(C[NH2+][C@@H](Cc2ccccc2)C(=O)O)c1O",
        "std_free_energy": -2.0447065830230713,
        "relative_population": 0.07080597075580707
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1[nH+]cc(CO)c(C[NH2+][C@@H](Cc2ccccc2)C(=O)[O-])c1O",
        "std_free_energy": -4.597897052764893,
        "relative_population": 0.9097172160232763
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.57999992370605,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]