[
  {
    "molid": "mol36405",
    "smiles": "CN(C)c1ccc(/C=C2\\NC(=O)N(c3ccccc3)C2=O)cc1",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc(/C=C2\\NC(=O)N(c3ccccc3)C2=O)cc1",
        "std_free_energy": -1.4171167612075806,
        "relative_population": 0.9779232169486456
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)c1ccc(/C=C2\\NC(=O)N(c3ccccc3)C2=[OH+])cc1",
        "std_free_energy": 21.35172462463379,
        "relative_population": 0.3345617585115899
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        "id": "2_2",
        "charge": 2,
        "smiles": "CN(C)c1ccc(/C=C2\\NC(=[OH+])N(c3ccccc3)C2=[OH+])cc1",
        "std_free_energy": 21.393468856811523,
        "relative_population": 0.32088322107986716
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)c1ccc(/C=C2\\NC(=[OH+])N(c3ccccc3)C2=O)cc1",
        "std_free_energy": 21.32229232788086,
        "relative_population": 0.34455502040854286
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      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C[NH+](C)c1ccc(/C=C2\\NC(=[OH+])N(c3ccccc3)C2=[OH+])cc1",
        "std_free_energy": 21.39119529724121,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.0900001525879,
        "charge_state_pre": 3,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]