[
  {
    "molid": "mol2914",
    "smiles": "Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1",
        "std_free_energy": -7.4909820556640625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nc(-c2cccnc2)cc[nH+]1",
        "std_free_energy": -1.0475077629089355,
        "relative_population": 0.19801659263535176
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        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)[nH+]1",
        "std_free_energy": -0.8037603497505188,
        "relative_population": 0.15518274387788755
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccc(NC(=O)c2ccccc2)cc1[NH2+]c1nccc(-c2cccnc2)n1",
        "std_free_energy": -1.5930856466293335,
        "relative_population": 0.3416984804536408
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2ccc[nH+]c2)n1",
        "std_free_energy": -1.4798036813735962,
        "relative_population": 0.3051021830331199
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    ],
    "macro_pka_values": [
      {
        "pka_value": 3.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]