[
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    "molid": "mol4881",
    "smiles": "NN=Cc1ncnc2nc[nH]c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NN=Cc1ncnc2nc[nH]c12",
        "std_free_energy": -2.180954933166504,
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        "id": "1_2",
        "charge": 1,
        "smiles": "NN=Cc1[nH+]cnc2nc[nH]c12",
        "std_free_energy": -7.594972133636475,
        "relative_population": 0.2578630519115266
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        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]N=Cc1ncnc2nc[nH]c12",
        "std_free_energy": -6.970358371734619,
        "relative_population": 0.1380774660084347
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        "id": "1_4",
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        "smiles": "NN=Cc1ncnc2[nH+]c[nH]c12",
        "std_free_energy": -7.527935981750488,
        "relative_population": 0.24114357079725374
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        "id": "1_5",
        "charge": 1,
        "smiles": "NN=Cc1nc[nH+]c2nc[nH]c12",
        "std_free_energy": -7.8395185470581055,
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        "id": "-1_1",
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        "smiles": "NN=Cc1ncnc2nc[n-]c12",
        "std_free_energy": 5.345341682434082,
        "relative_population": 0.4336174572746732
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      {
        "id": "-1_2",
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        "smiles": "[NH-]N=Cc1ncnc2nc[nH]c12",
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        "relative_population": 0.5663825427253267
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.1999998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]