[
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    "molid": "mol4732",
    "smiles": "Cc1nc2nc(O)nc(N)c2nc1C",
    "microspecies": [
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        "id": "0_4",
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        "smiles": "Cc1nc2nc(O)nc(N)c2[nH+]c1C",
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        "id": "1_2",
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        "id": "1_4",
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        "smiles": "Cc1nc2nc(O)nc([NH3+])c2nc1C",
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        "smiles": "Cc1nc2[nH+]c(O)nc(N)c2nc1C",
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        "id": "1_8",
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        "smiles": "Cc1nc2c(N)nc(O)nc2[nH+]c1C",
        "std_free_energy": 0.05792906880378723,
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      {
        "id": "-1_1",
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        "smiles": "Cc1nc2nc([O-])nc(N)c2nc1C",
        "std_free_energy": -1.5097641944885254,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 10.73,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.53,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.69,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]