[
  {
    "molid": "mol7631",
    "smiles": "CCN(CC)c1nc(NC(C)C)nc(OC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)c1nc(NC(C)C)nc(OC)n1",
        "std_free_energy": -6.4783220291137695,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)c1nc(OC)nc(NC(C)C)[nH+]1",
        "std_free_energy": 0.12379977852106094,
        "relative_population": 0.13454420936314582
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)c1nc(NC(C)C)nc(OC)[nH+]1",
        "std_free_energy": 0.04662370681762695,
        "relative_population": 0.14533899507889902
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH+](CC)c1nc(NC(C)C)nc(OC)n1",
        "std_free_energy": -0.8887643814086914,
        "relative_population": 0.37035314600848707
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCN(CC)c1nc(NC(C)C)[nH+]c(OC)n1",
        "std_free_energy": 0.2442633956670761,
        "relative_population": 0.11927469831041927
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCN(CC)c1nc([NH2+]C(C)C)nc(OC)n1",
        "std_free_energy": -0.4145103096961975,
        "relative_population": 0.2304889512390488
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]