[
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    "molid": "mol33969",
    "smiles": "CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1",
    "microspecies": [
      {
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        "smiles": "CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[n-]c5c4)[nH]c3c2)CC1",
        "std_free_energy": 4.4615559577941895,
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        "smiles": "CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc([O-])cc6)[nH]c5c4)[nH]c3c2)CC1",
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        "id": "-2_1",
        "charge": -2,
        "smiles": "CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc([O-])cc6)[nH]c5c4)[n-]c3c2)CC1",
        "std_free_energy": 11.002848625183105,
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        "id": "-2_2",
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        "smiles": "CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[n-]c5c4)[n-]c3c2)CC1",
        "std_free_energy": 10.35495376586914,
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      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc([O-])cc6)[n-]c5c4)[nH]c3c2)CC1",
        "std_free_energy": 11.167343139648438,
        "relative_population": 0.22562756367848485
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    ],
    "macro_pka_values": [
      {
        "pka_value": 11.6899995803833,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]