[
  {
    "molid": "mol35383",
    "smiles": "CCCCCC/N=C\\c1c(COP(=O)(O)O)cnc(C)c1O",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "CCCCCC/N=C\\c1c(COP(=O)([O-])[O-])cnc(C)c1[O-]",
        "std_free_energy": 4.46466064453125,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCCCCC/[NH+]=C\\c1c(COP(=O)([O-])[O-])cnc(C)c1[O-]",
        "std_free_energy": -4.552004337310791,
        "relative_population": 0.21190408472711444
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CCCCCC/N=C\\c1c(COP(=O)([O-])[O-])cnc(C)c1O",
        "std_free_energy": -5.8465070724487305,
        "relative_population": 0.7732763414687353
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.6499996185303,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]