[
  {
    "molid": "mol37428",
    "smiles": "Cc1ncc(CO)c(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1ncc(CO)c(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1O",
        "std_free_energy": -11.343490600585938,
        "relative_population": 0.896176966060685
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "Cc1[nH+]cc(CO)c(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1O",
        "std_free_energy": -9.12664794921875,
        "relative_population": 0.09764078144975712
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1[nH+]cc(CO)c(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1O",
        "std_free_energy": -5.653470993041992,
        "relative_population": 0.9465888496975977
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.11999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]