[
  {
    "molid": "mol21407",
    "smiles": "NCCCOP(=O)(O)NCCCl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]CCCO[P@](=O)([O-])NCCCl",
        "std_free_energy": -11.898259162902832,
        "relative_population": 0.9999914601130997
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCCO[P@](=O)(O)NCCCl",
        "std_free_energy": -4.313083648681641,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 1.60000002384186,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]