[
  {
    "molid": "mol38111",
    "smiles": "O=P(O)(CNCCNCP(=O)(O)c1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=[P@]([O-])(CNCC[NH2+]C[P@@](=O)([O-])c1ccccc1)c1ccccc1",
        "std_free_energy": -12.6122465133667,
        "relative_population": 0.9892349180477593
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=[P@]([O-])(CNCCNC[P@@](=O)([O-])c1ccccc1)c1ccccc1",
        "std_free_energy": -7.102024078369141,
        "relative_population": 0.9999999297269618
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.63000011444092,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]