[
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    "molid": "mol2644",
    "smiles": "COc1ccc2ncc(F)c(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2ncc(F)c(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1",
        "std_free_energy": -4.065682411193848,
        "relative_population": 1.0
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      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2ncc(F)c(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1",
        "std_free_energy": -5.7610182762146,
        "relative_population": 0.08948505824838558
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2ncc(F)c(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1",
        "std_free_energy": -6.936387538909912,
        "relative_population": 0.2898724292601278
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2ncc(F)c(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1",
        "std_free_energy": -7.604091644287109,
        "relative_population": 0.5651804340530976
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1ccc2ncc(F)c(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)C[NH2+]3)c2n1",
        "std_free_energy": -2.1725106239318848,
        "relative_population": 0.05089223464628236
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      {
        "id": "2_6",
        "charge": 2,
        "smiles": "COc1ccc2ncc(F)c(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1",
        "std_free_energy": -5.06658935546875,
        "relative_population": 0.9194623366110634
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      },
      {
        "pka_value": 5.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]