[
  {
    "molid": "mol21411",
    "smiles": "NP(=O)(O)OCCCNCCCl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N[P@@](=O)([O-])OCCC[NH2+]CCCl",
        "std_free_energy": -11.520186424255371,
        "relative_population": 0.9999142499113427
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N[P@@](=O)(O)OCCC[NH2+]CCCl",
        "std_free_energy": -2.726255416870117,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.29999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]