[
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    "molid": "mol2008",
    "smiles": "C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[C@@H]1CN(c2c(F)c([NH3+])c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)N1",
        "std_free_energy": -6.200475692749023,
        "relative_population": 0.0845713808689786
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1",
        "std_free_energy": -8.528654098510742,
        "relative_population": 0.8676377835779079
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[C@@H]1C[NH+](c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1",
        "std_free_energy": -3.7727582454681396,
        "relative_population": 0.07746290162161898
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1",
        "std_free_energy": -6.137585639953613,
        "relative_population": 0.8243758276826887
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "C[C@@H]1CN(c2c(F)c([NH3+])c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1",
        "std_free_energy": -3.4450814723968506,
        "relative_population": 0.05581944916082631
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)N1",
        "std_free_energy": -2.623116970062256,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.38,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]