[
  {
    "molid": "mol7630",
    "smiles": "CCN(CC)c1nc(O)nc(NC(C)C)n1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CCN(CC)c1nc(O)nc(NC(C)C)n1",
        "std_free_energy": -6.5233235359191895,
        "relative_population": 0.9979344485774392
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC[NH+](CC)c1nc(O)nc(NC(C)C)n1",
        "std_free_energy": -1.9220390319824219,
        "relative_population": 0.49059158653681223
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CCN(CC)c1nc(O)nc(NC(C)C)[nH+]1",
        "std_free_energy": -0.27898821234703064,
        "relative_population": 0.09487508794843524
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "CCN(CC)c1nc(O)nc([NH2+]C(C)C)n1",
        "std_free_energy": -1.336681604385376,
        "relative_population": 0.2732137770173709
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "CCN(CC)c1nc(O)[nH+]c(NC(C)C)n1",
        "std_free_energy": -0.25081759691238403,
        "relative_population": 0.0922396929623893
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]