[
  {
    "molid": "mol36495",
    "smiles": "CN1CCCN(CP(=O)(O)O)CCN(C)CCCN(CP(=O)(O)O)CC1",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "CN1CCCN(CP(=O)([O-])[O-])CCN(C)CCCN(CP(=O)([O-])[O-])CC1",
        "std_free_energy": -3.540170907974243,
        "relative_population": 0.9999996506976947
      },
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "CN1CCC[NH+](CP(=O)([O-])[O-])CCN(C)CCCN(CP(=O)([O-])[O-])CC1",
        "std_free_energy": -12.105725288391113,
        "relative_population": 0.7343074775308296
      },
      {
        "id": "-3_5",
        "charge": -3,
        "smiles": "CN1CCCN(CP(=O)([O-])[O-])CC[NH+](C)CCCN(CP(=O)([O-])[O-])CC1",
        "std_free_energy": -11.083575248718262,
        "relative_population": 0.2642188687424531
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.4700002670288,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "QSARToolbox"
      }
    ]
  }
]