[
  {
    "molid": "mol5840",
    "smiles": "CCOP(=O)(CN(CC)CC)C(C)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCO[P@@](=O)(CN(CC)CC)[C@@H](C)O",
        "std_free_energy": -4.717681884765625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCO[P@@](=O)(C[NH+](CC)CC)[C@@H](C)O",
        "std_free_energy": -7.555777072906494,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]