[
  {
    "molid": "mol34027",
    "smiles": "NCCC(O)(P(=O)(O)O)P(=O)(O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]CCC(O)(P(=O)([O-])O)P(=O)(O)O",
        "std_free_energy": -9.161272048950195,
        "relative_population": 0.9928611516236407
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[NH3+]CCC(O)(P(=O)([O-])[O-])P(=O)(O)O",
        "std_free_energy": -12.192646026611328,
        "relative_population": 0.31383089039611234
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "[NH3+]CCC(O)(P(=O)([O-])O)P(=O)([O-])O",
        "std_free_energy": -12.972432136535645,
        "relative_population": 0.6844669671063838
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "[NH3+]CCC(O)(P(=O)([O-])[O-])P(=O)([O-])O",
        "std_free_energy": -14.24831485748291,
        "relative_population": 0.9975489565596516
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.54999995231628,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.82999992370606,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]