[
  {
    "molid": "mol37285",
    "smiles": "Cc1ncc(CO)c(CN[C@@H](C)C(=O)O)c1O",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH+]cc(CO)c(C[NH2+][C@@H](C)C(=O)[O-])c1O",
        "std_free_energy": -5.130407333374023,
        "relative_population": 0.9340072080190469
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1ncc(CO)c(C[NH2+][C@@H](C)C(=O)O)c1O",
        "std_free_energy": -2.217144012451172,
        "relative_population": 0.05071495485420667
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1ncc(C[OH2+])c(C[NH2+][C@@H](C)C(=O)O)c1O",
        "std_free_energy": 7.077126502990723,
        "relative_population": 0.06264154088877258
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "Cc1[nH+]cc(CO)c(C[NH2+][C@@H](C)C(=O)O)c1O",
        "std_free_energy": 4.379766941070557,
        "relative_population": 0.9296314454797016
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.34999990463257,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]