[
  {
    "molid": "mol17818",
    "smiles": "CCOP(=O)(OCC)C(C)(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NCC(C)C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOP(=O)(OCC)[C@](C)(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NCC(C)C",
        "std_free_energy": -3.582167863845825,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCOP(=O)(OCC)[C@](C)(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)[NH2+]CC(C)C",
        "std_free_energy": -6.884395599365234,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.39,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]