[
  {
    "molid": "mol5273",
    "smiles": "NCCCCCCCCCCP(=O)(O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]CCCCCCCCCCP(=O)([O-])O",
        "std_free_energy": -11.797369003295898,
        "relative_population": 0.999998311330287
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH3+]CCCCCCCCCCP(=O)([O-])[O-]",
        "std_free_energy": -13.499311447143555,
        "relative_population": 0.9998784007286828
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "NCCCCCCCCCCP(=O)([O-])[O-]",
        "std_free_energy": -1.9858059883117676,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.25,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]