[
  {
    "molid": "mol18898",
    "smiles": "O=[N+]([O-])c1ncn(CCCCNc2nc(-c3ccccc3)nc3ccccc23)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ncn(CCCCNc2nc(-c3ccccc3)nc3ccccc23)n1",
        "std_free_energy": -5.915933132171631,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCCC[NH2+]c2nc(-c3ccccc3)nc3ccccc23)n1",
        "std_free_energy": -2.381269693374634,
        "relative_population": 0.22604690404318756
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCCCNc2nc(-c3ccccc3)nc3ccccc23)[nH+]1",
        "std_free_energy": -1.6221284866333008,
        "relative_population": 0.10580537388642078
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCCCNc2[nH+]c(-c3ccccc3)nc3ccccc23)n1",
        "std_free_energy": -2.2396717071533203,
        "relative_population": 0.19620195894913095
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1nn(CCCCNc2nc(-c3ccccc3)nc3ccccc23)c[nH+]1",
        "std_free_energy": -2.135521411895752,
        "relative_population": 0.17679559527213692
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCCCNc2nc(-c3ccccc3)[nH+]c3ccccc23)n1",
        "std_free_energy": -2.6480114459991455,
        "relative_population": 0.2951501678491238
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]