[
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    "molid": "mol30125",
    "smiles": "Nc1cccc(-c2nc3cc4nc(-c5cccc(N)c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1",
    "microspecies": [
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        "id": "2_1",
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        "smiles": "Nc1cccc(-c2[nH+]c3cc4[nH+]c(-c5cccc(N)c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1",
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        "id": "2_3",
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        "smiles": "Nc1cccc(-c2[nH+]c3cc4nc(-c5cccc([NH3+])c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1",
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        "id": "2_4",
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        "std_free_energy": 3.7536120414733887,
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      {
        "id": "3_1",
        "charge": 3,
        "smiles": "[NH3+]c1cccc(-c2nc3cc4[nH+]c(-c5cccc([NH3+])c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1",
        "std_free_energy": 5.47161865234375,
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      {
        "id": "3_2",
        "charge": 3,
        "smiles": "Nc1cccc(-c2[nH+]c3cc4[nH+]c(-c5cccc([NH3+])c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1",
        "std_free_energy": 6.8350653648376465,
        "relative_population": 0.20368069221555762
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      {
        "id": "4_1",
        "charge": 4,
        "smiles": "[NH3+]c1cccc(-c2[nH+]c3cc4[nH+]c(-c5cccc([NH3+])c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 4.88,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.08,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]