[
  {
    "molid": "mol5417",
    "smiles": "NC(N)=NCCOP(=O)(O)OC[C@H](N)C(=O)O",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "NC(N)=[NH+]CCO[P@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -15.031427383422852,
        "relative_population": 0.9949743542872544
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NC(N)=NCCO[P@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -11.82439136505127,
        "relative_population": 0.1393737547772974
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "NC(N)=[NH+]CCO[P@](=O)([O-])OC[C@H](N)C(=O)[O-]",
        "std_free_energy": -13.644779205322266,
        "relative_population": 0.8605287691132391
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]