[
  {
    "molid": "mol31152",
    "smiles": "CC(=O)NC(CO)C(N)=O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)N[C@H](CO)C([NH-])=O",
        "std_free_energy": 7.648015975952148,
        "relative_population": 0.11982685052298603
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)N[C@H](C[O-])C(N)=O",
        "std_free_energy": 8.088266372680664,
        "relative_population": 0.07715353454893582
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(=O)[N-][C@H](CO)C(N)=O",
        "std_free_energy": 5.745684623718262,
        "relative_population": 0.8030196149280782
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(=O)[N-][C@H](CO)C([NH-])=O",
        "std_free_energy": 9.891371726989746,
        "relative_population": 0.462923100283052
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CC(=O)[N-][C@H](C[O-])C(N)=O",
        "std_free_energy": 10.389945030212402,
        "relative_population": 0.28117792301984385
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CC(=O)N[C@H](C[O-])C([NH-])=O",
        "std_free_energy": 10.484149932861328,
        "relative_population": 0.2558989766971041
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]