[
  {
    "molid": "mol35428",
    "smiles": "CCCN(CCC)C(=O)CN(C)c1c(C(=O)OCC)cnc2ccc(Cl)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCN(CCC)C(=O)CN(C)c1c(C(=O)OCC)cnc2ccc(Cl)cc12",
        "std_free_energy": -6.534457206726074,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCN(CCC)C(=O)CN(C)c1c(C(=[OH+])OCC)cnc2ccc(Cl)cc12",
        "std_free_energy": 0.7233213186264038,
        "relative_population": 0.06861322943470796
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCN(CCC)C(=[OH+])CN(C)c1c(C(=O)OCC)cnc2ccc(Cl)cc12",
        "std_free_energy": 0.2318379282951355,
        "relative_population": 0.11216474806729843
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCN(CCC)C(=O)C[NH+](C)c1c(C(=O)OCC)cnc2ccc(Cl)cc12",
        "std_free_energy": -1.4964481592178345,
        "relative_population": 0.6315990908150313
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCN(CCC)C(=O)CN(C)c1c(C(=O)OCC)c[nH+]c2ccc(Cl)cc12",
        "std_free_energy": -0.28262758255004883,
        "relative_population": 0.18762293168296246
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.80000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]