[
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    "molid": "mol36170",
    "smiles": "O=C(O)CN1CCN(CC(=O)O)CCN(Cc2ccc([N+](=O)[O-])cc2)CCN(CC(=O)O)CC1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC[NH+](CC(=O)[O-])CC1",
        "std_free_energy": -10.320513725280762,
        "relative_population": 0.09051209915587607
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      {
        "id": "0_12",
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        "smiles": "O=C([O-])C[NH+]1CCN(Cc2ccc([N+](=O)[O-])cc2)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1",
        "std_free_energy": -12.387165069580078,
        "relative_population": 0.7148944278240935
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      {
        "id": "0_14",
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        "smiles": "O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1",
        "std_free_energy": -10.456912994384766,
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      {
        "id": "1_15",
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        "smiles": "O=C([O-])C[NH+]1CC[NH+](CC(=O)[O-])CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC[NH+](CC(=O)[O-])CC1",
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        "relative_population": 0.931060471244963
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    ],
    "macro_pka_values": [
      {
        "pka_value": 4.6399998664856,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]