[
  {
    "molid": "mol5300",
    "smiles": "NCCCCCOP(=O)(O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]CCCCCOP(=O)([O-])O",
        "std_free_energy": -11.340728759765625,
        "relative_population": 0.9999977299226881
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCCCCOP(=O)(O)O",
        "std_free_energy": -3.221773624420166,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH3+]CCCCCOP(=O)([O-])[O-]",
        "std_free_energy": -13.829590797424316,
        "relative_population": 0.9998336380047708
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "NCCCCCOP(=O)([O-])[O-]",
        "std_free_energy": -2.0706427097320557,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]