[
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    "molid": "mol25788",
    "smiles": "CC(C)(C)Nc1nc(N)nc(O)n1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)(C)Nc1nc(N)nc(O)n1",
        "std_free_energy": -6.722867965698242,
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        "smiles": "CC(C)(C)Nc1nc(N)[nH+]c(O)n1",
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        "charge": 1,
        "smiles": "CC(C)(C)Nc1nc([NH3+])nc(O)n1",
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        "smiles": "CC(C)(C)Nc1nc(O)nc(N)[nH+]1",
        "std_free_energy": 0.3055306375026703,
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        "id": "1_5",
        "charge": 1,
        "smiles": "CC(C)(C)Nc1nc(N)nc(O)[nH+]1",
        "std_free_energy": 0.6779196262359619,
        "relative_population": 0.09436798904154355
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      {
        "id": "1_8",
        "charge": 1,
        "smiles": "CC(C)(C)[NH2+]c1nc(N)nc(O)n1",
        "std_free_energy": -0.8911645412445068,
        "relative_population": 0.45317849836119545
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(C)[N-]c1nc(N)nc(O)n1",
        "std_free_energy": 2.573897123336792,
        "relative_population": 0.1804909912861001
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)(C)Nc1nc(N)nc([O-])n1",
        "std_free_energy": 1.063878059387207,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 10.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]