[
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    "molid": "mol21420",
    "smiles": "C[C@@H](Oc1nnc(-c2ccncc2)n1C)c1nnc(-c2cccc(Cl)c2)o1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](Oc1nnc(-c2ccncc2)n1C)c1nnc(-c2cccc(Cl)c2)o1",
        "std_free_energy": -6.428706645965576,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H](Oc1[nH+]nc(-c2ccncc2)n1C)c1nnc(-c2cccc(Cl)c2)o1",
        "std_free_energy": 1.1322081089019775,
        "relative_population": 0.11468684222920113
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H](Oc1nnc(-c2cc[nH+]cc2)n1C)c1nnc(-c2cccc(Cl)c2)o1",
        "std_free_energy": -0.10811686515808105,
        "relative_population": 0.39644220874099856
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@@H](Oc1nnc(-c2ccncc2)n1C)c1[nH+]nc(-c2cccc(Cl)c2)o1",
        "std_free_energy": 0.7127779126167297,
        "relative_population": 0.17444953449016246
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[C@@H](Oc1n[nH+]c(-c2ccncc2)n1C)c1nnc(-c2cccc(Cl)c2)o1",
        "std_free_energy": 1.1995413303375244,
        "relative_population": 0.10721885093652457
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "C[C@@H](Oc1nnc(-c2ccncc2)n1C)c1n[nH+]c(-c2cccc(Cl)c2)o1",
        "std_free_energy": 0.5407165288925171,
        "relative_population": 0.20720256360311337
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]