[
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    "molid": "mol4262",
    "smiles": "N=C(N)Nc1nc(N)nc(NC(=N)N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(N)Nc1nc(N)nc(NC(=N)N)n1",
        "std_free_energy": -2.2952167987823486,
        "relative_population": 1.0
      },
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        "id": "1_1",
        "charge": 1,
        "smiles": "N=C(N)Nc1nc([NH3+])nc(NC(=N)N)n1",
        "std_free_energy": -7.771553993225098,
        "relative_population": 0.13869427539894413
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        "id": "1_2",
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        "smiles": "N=C(N)Nc1nc(N)nc(NC(N)=[NH2+])n1",
        "std_free_energy": -9.045146942138672,
        "relative_population": 0.49564750671054497
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        "id": "1_3",
        "charge": 1,
        "smiles": "N=C(N)Nc1nc(N)nc(NC(=N)N)[nH+]1",
        "std_free_energy": -8.125204086303711,
        "relative_population": 0.19753625681216036
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        "id": "1_4",
        "charge": 1,
        "smiles": "N=C(N)Nc1nc(N)[nH+]c(NC(=N)N)n1",
        "std_free_energy": -7.9639716148376465,
        "relative_population": 0.16812196107835042
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      {
        "id": "2_7",
        "charge": 2,
        "smiles": "NC(=[NH2+])Nc1nc(N)nc(NC(N)=[NH2+])n1",
        "std_free_energy": -10.603103637695312,
        "relative_population": 0.998137472932033
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.8000002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]