[
  {
    "molid": "mol35242",
    "smiles": "NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccn1",
    "microspecies": [
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "[NH3+]CC(=O)Nc1ccc(Br)cc1C(=O)c1cccc[nH+]1",
        "std_free_energy": 0.5945733785629272,
        "relative_population": 0.9999504979326223
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      {
        "id": "3_1",
        "charge": 3,
        "smiles": "NCC(=[OH+])Nc1ccc(Br)cc1C(=[OH+])c1cccc[nH+]1",
        "std_free_energy": 19.57761001586914,
        "relative_population": 0.38969872134000005
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      {
        "id": "3_2",
        "charge": 3,
        "smiles": "[NH3+]CC(=[OH+])Nc1ccc(Br)cc1C(=[OH+])c1ccccn1",
        "std_free_energy": 20.325763702392578,
        "relative_population": 0.18442082612332172
      },
      {
        "id": "3_3",
        "charge": 3,
        "smiles": "[NH3+]CC(=O)Nc1ccc(Br)cc1C(=[OH+])c1cccc[nH+]1",
        "std_free_energy": 19.723066329956055,
        "relative_population": 0.3369442940429378
      },
      {
        "id": "3_4",
        "charge": 3,
        "smiles": "[NH3+]CC(=[OH+])Nc1ccc(Br)cc1C(=O)c1cccc[nH+]1",
        "std_free_energy": 21.055065155029297,
        "relative_population": 0.08893615849374036
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.62000000476837,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]