[
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    "molid": "mol33217",
    "smiles": "CCN=C(N)NC(=N)N",
    "microspecies": [
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        "id": "0_1",
        "charge": 0,
        "smiles": "CCN=C(N)NC(=N)N",
        "std_free_energy": 0.4961974620819092,
        "relative_population": 1.0
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      {
        "id": "1_1",
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        "smiles": "CCN=C(N)NC(N)=[NH2+]",
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        "relative_population": 0.4345081602139868
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        "id": "1_2",
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        "smiles": "CC[NH+]=C(N)NC(=N)N",
        "std_free_energy": -10.791799545288086,
        "relative_population": 0.5654918397860131
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        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+]=C(N)NC(N)=[NH2+]",
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        "relative_population": 1.0
      },
      {
        "id": "-1_1",
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        "smiles": "CCN=C(N)NC(=[N-])N",
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        "relative_population": 0.6922586174632317
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        "id": "-1_2",
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        "smiles": "CCN=C(N)[N-]C(=N)N",
        "std_free_energy": 9.909958839416504,
        "relative_population": 0.2826298353338944
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    ],
    "macro_pka_values": [
      {
        "pka_value": 11.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.08,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.07999992370605,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]