[
  {
    "molid": "mol29677",
    "smiles": "O=Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O",
        "std_free_energy": -6.322487831115723,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[n-]c1=O",
        "std_free_energy": -2.2408487796783447,
        "relative_population": 0.9996426966044396
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]