[
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    "molid": "mol17853",
    "smiles": "O=[N+]([O-])c1ccc(Nc2nc(NCCCN3CCOCC3)nc(NCCCN3CCOCC3)n2)cc1",
    "microspecies": [
      {
        "id": "3_4",
        "charge": 3,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(NCCC[NH+]3CCOCC3)[nH+]c(NCCC[NH+]3CCOCC3)n2)cc1",
        "std_free_energy": -1.384267807006836,
        "relative_population": 0.31878188537361135
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        "id": "3_8",
        "charge": 3,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(NCCC[NH+]3CCOCC3)nc([NH2+]CCC[NH+]3CCOCC3)n2)cc1",
        "std_free_energy": -1.5382329225540161,
        "relative_population": 0.3718431923858103
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        "id": "3_12",
        "charge": 3,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(NCCC[NH+]3CCOCC3)nc(NCCC[NH+]3CCOCC3)[nH+]2)cc1",
        "std_free_energy": -0.9061638116836548,
        "relative_population": 0.19763129112868608
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      {
        "id": "3_20",
        "charge": 3,
        "smiles": "O=[N+]([O-])c1ccc([NH2+]c2nc(NCCC[NH+]3CCOCC3)nc(NCCC[NH+]3CCOCC3)n2)cc1",
        "std_free_energy": -0.33565622568130493,
        "relative_population": 0.11170880639687804
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      {
        "id": "4_3",
        "charge": 4,
        "smiles": "O=[N+]([O-])c1ccc([NH2+]c2[nH+]c(NCCCN3CCOCC3)[nH+]c(NCCCN3CCOCC3)[nH+]2)cc1",
        "std_free_energy": 11.811646461486816,
        "relative_population": 0.07512628561445983
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      {
        "id": "4_5",
        "charge": 4,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCC[NH+]3CCOCC3)nc([NH2+]CCCN3CCOCC3)[nH+]2)cc1",
        "std_free_energy": 11.588716506958008,
        "relative_population": 0.09388780074374593
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      {
        "id": "4_11",
        "charge": 4,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(NCCC[NH+]3CCOCC3)nc([NH2+]CCC[NH+]3CCOCC3)[nH+]2)cc1",
        "std_free_energy": 11.423027038574219,
        "relative_population": 0.11080699771882586
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      {
        "id": "4_15",
        "charge": 4,
        "smiles": "O=[N+]([O-])c1ccc([NH2+]c2nc(NCCC[NH+]3CCOCC3)nc([NH2+]CCC[NH+]3CCOCC3)n2)cc1",
        "std_free_energy": 11.038494110107422,
        "relative_population": 0.16276750893642414
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      {
        "id": "4_18",
        "charge": 4,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCC[NH+]3CCOCC3)nc([NH2+]CCC[NH+]3CCOCC3)n2)cc1",
        "std_free_energy": 11.210816383361816,
        "relative_population": 0.13700269317387923
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      {
        "id": "4_29",
        "charge": 4,
        "smiles": "O=[N+]([O-])c1ccc(Nc2[nH+]c(NCCC[NH+]3CCOCC3)nc(NCCC[NH+]3CCOCC3)[nH+]2)cc1",
        "std_free_energy": 11.657427787780762,
        "relative_population": 0.08765329290163013
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.28,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]