[
  {
    "molid": "mol21638",
    "smiles": "CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COP(=O)(O)O)O[C@](O)(C(=O)O)C[C@@H]1O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COP(=O)(O)O)O[C@](O)(C(=O)[O-])C[C@@H]1O",
        "std_free_energy": -9.493367195129395,
        "relative_population": 0.779573167225272
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COP(=O)([O-])O)O[C@](O)(C(=O)O)C[C@@H]1O",
        "std_free_energy": -8.230186462402344,
        "relative_population": 0.22042683277472808
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COP(=O)([O-])O)O[C@](O)(C(=O)[O-])C[C@@H]1O",
        "std_free_energy": -12.403175354003906,
        "relative_population": 0.9726514302288762
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]