[
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    "molid": "mol20334",
    "smiles": "Cc1nc(N2CCCC2)c([N+](=O)[O-])n1CC(O)CNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1nc([NH+]2CCCC2)c([N+](=O)[O-])n1C[C@H](O)CN[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1",
        "std_free_energy": -6.4847731590271,
        "relative_population": 0.07898856534160167
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1nc(N2CCCC2)c([N+](=O)[O-])n1C[C@H](O)C[NH2+][C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1",
        "std_free_energy": -8.862815856933594,
        "relative_population": 0.8517949231992429
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "Cc1[nH+]c(N2CCCC2)c([N+](=O)[O-])n1C[C@H](O)CN[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1",
        "std_free_energy": -6.112872123718262,
        "relative_population": 0.05445649163234611
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      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc([NH+]2CCCC2)c([N+](=O)[O-])n1C[C@H](O)CN[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1",
        "std_free_energy": -3.8091914653778076,
        "relative_population": 0.1130486656318873
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      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Cc1nc(N2CCCC2)c([N+](=O)[O-])n1C[C@H](O)CN[C@@H]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1",
        "std_free_energy": -3.0990684032440186,
        "relative_population": 0.0555728811504639
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Cc1[nH+]c(N2CCCC2)c([N+](=O)[O-])n1C[C@H](O)CN[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1",
        "std_free_energy": -3.3027007579803467,
        "relative_population": 0.06812387151387123
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      {
        "id": "1_9",
        "charge": 1,
        "smiles": "Cc1nc(N2CCCC2)c([N+](=O)[O-])n1C[C@H](O)C[NH2+][C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1",
        "std_free_energy": -5.646738529205322,
        "relative_population": 0.7100713508472251
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    ],
    "macro_pka_values": [
      {
        "pka_value": 6.541,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]