[
  {
    "molid": "mol17820",
    "smiles": "CCOP(=O)(OCC)C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOP(=O)(OCC)[C@H](NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C",
        "std_free_energy": -3.380815029144287,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCOP(=O)(OCC)[C@H]([NH2+]CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C",
        "std_free_energy": -6.944706916809082,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.63,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]