[
  {
    "molid": "mol37855",
    "smiles": "CN(CC[N+](C)(C)CCP(=O)(O)O)CCP(=O)(O)O",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](CC[N+](C)(C)CCP(=O)([O-])O)CCP(=O)(O)O",
        "std_free_energy": -4.672405242919922,
        "relative_population": 0.4865936620007625
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](CC[N+](C)(C)CCP(=O)(O)O)CCP(=O)([O-])O",
        "std_free_energy": -4.704463481903076,
        "relative_population": 0.5024457350629336
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](CC[N+](C)(C)CCP(=O)(O)O)CCP(=O)(O)O",
        "std_free_energy": 2.7999536991119385,
        "relative_population": 0.8574348067849858
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CN(CC[N+](C)(C)CCP(=O)(O)O)CCP(O)(O)=[OH+]",
        "std_free_energy": 4.769628047943115,
        "relative_population": 0.11961410869612742
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]