[
  {
    "molid": "mol21639",
    "smiles": "CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CCP(=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)CCP(=O)(O)O)O[C@](O)(C(=O)[O-])C[C@@H]1O",
        "std_free_energy": -9.692329406738281,
        "relative_population": 0.735201301219899
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CCP(=O)([O-])O)O[C@](O)(C(=O)O)C[C@@H]1O",
        "std_free_energy": -8.671154975891113,
        "relative_population": 0.2647986987801009
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CCP(=O)([O-])O)O[C@](O)(C(=O)[O-])C[C@@H]1O",
        "std_free_energy": -12.198683738708496,
        "relative_population": 0.9521139084308126
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]