[
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    "molid": "mol36650",
    "smiles": "COCCN(N)c1ncnc2c(OC)c(OC)c(OC)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCCN(N)c1ncnc2c(OC)c(OC)c(OC)cc12",
        "std_free_energy": -4.648187637329102,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COCCN(N)c1[nH+]cnc2c(OC)c(OC)c(OC)cc12",
        "std_free_energy": -3.1305298805236816,
        "relative_population": 0.42424131094069517
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        "id": "1_2",
        "charge": 1,
        "smiles": "COCCN(N)c1nc[nH+]c2c(OC)c(OC)c(OC)cc12",
        "std_free_energy": -2.7833526134490967,
        "relative_population": 0.2998028691516459
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COCC[NH+](N)c1ncnc2c(OC)c(OC)c(OC)cc12",
        "std_free_energy": -2.516174077987671,
        "relative_population": 0.22951000432492516
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.44999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]