[
  {
    "molid": "mol37157",
    "smiles": "O=P(O)(O)CN1CCCN(Cc2ccccc2)CCN(CP(=O)(O)O)CCCN(Cc2ccccc2)CC1",
    "microspecies": [
      {
        "id": "-4_2",
        "charge": -4,
        "smiles": "O=P([O-])([O-])CN1CCCN(Cc2ccccc2)CCN(CP(=O)([O-])[O-])CCCN(Cc2ccccc2)CC1",
        "std_free_energy": -5.093647003173828,
        "relative_population": 0.9999998730029905
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "O=P([O-])([O-])CN1CCCN(Cc2ccccc2)CC[NH+](CP(=O)([O-])[O-])CCCN(Cc2ccccc2)CC1",
        "std_free_energy": -11.765368461608887,
        "relative_population": 0.43642706155089844
      },
      {
        "id": "-3_6",
        "charge": -3,
        "smiles": "O=P([O-])([O-])CN1CCC[NH+](Cc2ccccc2)CCN(CP(=O)([O-])[O-])CCCN(Cc2ccccc2)CC1",
        "std_free_energy": -12.012130737304688,
        "relative_population": 0.5585720065225636
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5299997329712,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "QSARToolbox"
      }
    ]
  }
]