[
  {
    "molid": "mol5272",
    "smiles": "NCCOP(=O)(O)OCC(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "[NH3+]CCO[P@@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -14.51284122467041,
        "relative_population": 0.9954358561936575
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NCCO[P@@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -11.479413032531738,
        "relative_population": 0.21166384736866986
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "N[C@@H](CO[P@](=O)([O-])OCC[NH3+])C(=O)[O-]",
        "std_free_energy": -12.792679786682129,
        "relative_population": 0.7870298249931805
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "NCCO[P@@](=O)([O-])OC[C@H](N)C(=O)[O-]",
        "std_free_energy": -7.058134078979492,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]