[
  {
    "molid": "mol15063",
    "smiles": "c1ccc(-c2ccc3ncc(CN4CCOCC4)n3n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2ccc3ncc(CN4CCOCC4)n3n2)cc1",
        "std_free_energy": -7.373705863952637,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2ccc3ncc(C[NH+]4CCOCC4)n3n2)cc1",
        "std_free_energy": -6.138304710388184,
        "relative_population": 0.8565188382467466
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc(-c2ccc3[nH+]cc(CN4CCOCC4)n3n2)cc1",
        "std_free_energy": -4.23459529876709,
        "relative_population": 0.12763401368928132
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(-c2ccc3ncc(C[NH+]4CCOCC4)n3[nH+]2)cc1",
        "std_free_energy": 2.6312787532806396,
        "relative_population": 0.5576265306625854
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "c1ccc(-c2ccc3[nH+]cc(C[NH+]4CCOCC4)n3n2)cc1",
        "std_free_energy": 2.863863945007324,
        "relative_population": 0.44190911850125075
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.91,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.91000008583069,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]