[
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    "molid": "mol32514",
    "smiles": "CN(C)Cc1cccc(NC(=O)C=NO)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)Cc1cccc(NC(=O)C=NO)c1",
        "std_free_energy": -4.324617385864258,
        "relative_population": 0.6357136506789357
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      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+](C)Cc1cccc(NC(=O)C=N[O-])c1",
        "std_free_energy": -3.7678093910217285,
        "relative_population": 0.3642863493210643
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        "id": "1_1",
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        "smiles": "C[NH+](C)Cc1cccc(NC(=O)C=NO)c1",
        "std_free_energy": -9.02192211151123,
        "relative_population": 0.9726166005958878
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      {
        "id": "-1_1",
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        "smiles": "CN(C)Cc1cccc(NC(=O)C=N[O-])c1",
        "std_free_energy": 1.8781468868255615,
        "relative_population": 0.9098545148533648
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN(C)Cc1cccc([N-]C(=O)C=NO)c1",
        "std_free_energy": 4.190006732940674,
        "relative_population": 0.09014548514663519
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1199999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.2799997,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.27999973297119,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]