[
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    "molid": "mol35430",
    "smiles": "CCCN(CCC)C(=O)CN(C)c1c(C(=O)OCC)cnc2ccc(OC)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCN(CCC)C(=O)CN(C)c1c(C(=O)OCC)cnc2ccc(OC)cc12",
        "std_free_energy": -6.26319694519043,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCN(CCC)C(=[OH+])CN(C)c1c(C(=O)OCC)cnc2ccc(OC)cc12",
        "std_free_energy": -0.04440618306398392,
        "relative_population": 0.06142652799249903
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCN(CCC)C(=O)CN(C)c1c(C(=O)OCC)c[nH+]c2ccc(OC)cc12",
        "std_free_energy": -1.060093879699707,
        "relative_population": 0.16961471634174025
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCN(CCC)C(=O)C[NH+](C)c1c(C(=O)OCC)cnc2ccc(OC)cc12",
        "std_free_energy": -2.4602324962615967,
        "relative_population": 0.6879169421580792
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      {
        "id": "1_4",
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        "smiles": "CCCN(CCC)C(=O)CN(C)c1c(C(=[OH+])OCC)cnc2ccc(OC)cc12",
        "std_free_energy": -0.3215296268463135,
        "relative_population": 0.08104181350768143
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.15000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]