[
  {
    "molid": "mol37405",
    "smiles": "Cc1ncc(CO)c(CN[C@@H](CC(=O)O)C(=O)O)c1O",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH+]cc(CO)c(C[NH2+][C@@H](CC(=O)[O-])C(=O)O)c1O",
        "std_free_energy": -0.940680742263794,
        "relative_population": 0.26800680858387155
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "Cc1[nH+]cc(CO)c(C[NH2+][C@@H](CC(=O)O)C(=O)[O-])c1O",
        "std_free_energy": -1.8914645910263062,
        "relative_population": 0.6935312042903005
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1[nH+]cc(CO)c(C[NH2+][C@@H](CC(=O)O)C(=O)O)c1O",
        "std_free_energy": 7.444703578948975,
        "relative_population": 0.9544864036481769
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.09999990463257,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]