[
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    "molid": "mol36496",
    "smiles": "CN1CCCN(CP(=O)(O)O)CCN(Cc2ccccc2)CCCN(CP(=O)(O)O)CC1",
    "microspecies": [
      {
        "id": "-4_8",
        "charge": -4,
        "smiles": "CN1CCCN(CP(=O)([O-])[O-])CCN(Cc2ccccc2)CCCN(CP(=O)([O-])[O-])CC1",
        "std_free_energy": -4.2923712730407715,
        "relative_population": 0.9999995694339474
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      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "C[NH+]1CCCN(CP(=O)([O-])[O-])CCN(Cc2ccccc2)CCCN(CP(=O)([O-])[O-])CC1",
        "std_free_energy": -12.303388595581055,
        "relative_population": 0.37526510135640406
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      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "CN1CCCN(CP(=O)([O-])[O-])CCN(Cc2ccccc2)CCC[NH+](CP(=O)([O-])[O-])CC1",
        "std_free_energy": -11.940463066101074,
        "relative_population": 0.26104875318172566
      },
      {
        "id": "-3_10",
        "charge": -3,
        "smiles": "CN1CCC[NH+](CP(=O)([O-])[O-])CCN(Cc2ccccc2)CCCN(CP(=O)([O-])[O-])CC1",
        "std_free_energy": -11.915968894958496,
        "relative_population": 0.2547322548434266
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      {
        "id": "-3_11",
        "charge": -3,
        "smiles": "CN1CCCN(CP(=O)([O-])[O-])CC[NH+](Cc2ccccc2)CCCN(CP(=O)([O-])[O-])CC1",
        "std_free_energy": -11.04634952545166,
        "relative_population": 0.10676110160798351
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.8699998855591,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "QSARToolbox"
      }
    ]
  }
]