[
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    "molid": "mol2822",
    "smiles": "CCc1ccccc1N(CC)C(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1ccccc1N(CC)C(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1",
        "std_free_energy": -6.944965362548828,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1ccccc1N(CC)C(=O)C1CCN(c2[nH+]cnc3c2nc2n3CCCCC2)CC1",
        "std_free_energy": -0.0754532516002655,
        "relative_population": 0.22109130963092707
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1ccccc1N(CC)C(=O)C1CCN(c2nc[nH+]c3c2nc2n3CCCCC2)CC1",
        "std_free_energy": -0.0384327694773674,
        "relative_population": 0.21305605493940064
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCc1ccccc1N(CC)C(=O)C1CCN(c2ncnc3c2[nH+]c2n3CCCCC2)CC1",
        "std_free_energy": 0.043117403984069824,
        "relative_population": 0.1963708820160224
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCc1ccccc1N(CC)C(=O)C1CC[NH+](c2ncnc3c2nc2n3CCCCC2)CC1",
        "std_free_energy": -0.5889788269996643,
        "relative_population": 0.36948175341364986
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]