[
  {
    "molid": "mol36245",
    "smiles": "CN(C)CCNC(=O)c1ccc(Nc2ccnc3cccc([N+](=O)[O-])c23)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1ccc([NH2+]c2ccnc3cccc([N+](=O)[O-])c23)cc1",
        "std_free_energy": -7.452064514160156,
        "relative_population": 0.20306336361365818
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        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCNC(=O)c1ccc(Nc2ccnc3cccc([N+](=O)[O-])c23)cc1",
        "std_free_energy": -8.618484497070312,
        "relative_population": 0.6519305574497698
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        "id": "1_3",
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        "smiles": "CN(C)CCNC(=O)c1ccc(Nc2cc[nH+]c3cccc([N+](=O)[O-])c23)cc1",
        "std_free_energy": -7.115322113037109,
        "relative_population": 0.1450060789365721
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        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1ccc(Nc2cc[nH+]c3cccc([N+](=O)[O-])c23)cc1",
        "std_free_energy": -6.261598110198975,
        "relative_population": 0.48814954864339155
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1ccc([NH2+]c2ccnc3cccc([N+](=O)[O-])c23)cc1",
        "std_free_energy": -6.309007167816162,
        "relative_population": 0.5118496188232904
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    ],
    "macro_pka_values": [
      {
        "pka_value": 5.07999992370606,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]