[
  {
    "molid": "mol37164",
    "smiles": "O=C(NCP(=O)(O)O)c1ccccc1",
    "microspecies": [
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C(NCP(=O)([O-])O)c1ccccc1",
        "std_free_energy": -12.524269104003906,
        "relative_population": 0.9999658449158412
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "O=C(NCP(=O)([O-])[O-])c1ccccc1",
        "std_free_energy": -12.681488037109375,
        "relative_population": 0.9998262459193227
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.59999990463257,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]