[
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    "molid": "mol20335",
    "smiles": "Cc1nc(N2CCCCC2)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+]2CCCCC2)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": -6.545516490936279,
        "relative_population": 0.08206142683016728
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Cc1nc(N2CCCCC2)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",
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        "id": "0_5",
        "charge": 0,
        "smiles": "Cc1[nH+]c(N2CCCCC2)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": -6.209720611572266,
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc(N2CCCCC2)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": -5.8627495765686035,
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      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Cc1nc([NH+]2CCCCC2)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": -3.9616246223449707,
        "relative_population": 0.10414064107569435
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      {
        "id": "1_8",
        "charge": 1,
        "smiles": "Cc1[nH+]c(N2CCCCC2)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": -3.5168333053588867,
        "relative_population": 0.06674977901460777
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      {
        "id": "1_10",
        "charge": 1,
        "smiles": "Cc1nc([NH+]2CCCCC2)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": -3.751152515411377,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 6.687,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]