[
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    "molid": "mol2621",
    "smiles": "C[C@@H]1CN=C2c3c(nn(Cc4ccnc5ccc(Cl)cc45)c3-c3cc(C#N)cn3C)N(CC3CC3)C(=O)N21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1CN=C2c3c(nn(Cc4ccnc5ccc(Cl)cc45)c3-c3cc(C#N)cn3C)N(CC3CC3)C(=O)N21",
        "std_free_energy": -6.195919036865234,
        "relative_population": 1.0
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        "id": "1_1",
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        "smiles": "C[C@@H]1CN=C2c3c(nn(Cc4cc[nH+]c5ccc(Cl)cc45)c3-c3cc(C#N)cn3C)N(CC3CC3)C(=O)N21",
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        "id": "1_2",
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        "smiles": "C[C@@H]1C[NH+]=C2c3c(nn(Cc4ccnc5ccc(Cl)cc45)c3-c3cc(C#N)cn3C)N(CC3CC3)C(=O)N21",
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        "id": "1_3",
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        "smiles": "C[C@@H]1CN=C2c3c([nH+]n(Cc4ccnc5ccc(Cl)cc45)c3-c3cc(C#N)cn3C)N(CC3CC3)C(=O)N21",
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      {
        "id": "2_1",
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        "smiles": "C[C@@H]1C[NH+]=C2c3c(nn(Cc4cc[nH+]c5ccc(Cl)cc45)c3-c3cc(C#N)cn3C)N(CC3CC3)C(=O)N21",
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[C@@H]1C[NH+]=C2c3c([nH+]n(Cc4ccnc5ccc(Cl)cc45)c3-c3cc(C#N)cn3C)N(CC3CC3)C(=O)N21",
        "std_free_energy": 9.150960922241211,
        "relative_population": 0.09885272921684705
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    ],
    "macro_pka_values": [
      {
        "pka_value": 5.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      },
      {
        "pka_value": 2.84,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]