[
  {
    "molid": "mol7612",
    "smiles": "CCN(CC)c1nc(OC)nc(N(CC)CC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)c1nc(OC)nc(N(CC)CC)n1",
        "std_free_energy": -6.273419380187988,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)c1nc(OC)nc(N(CC)CC)[nH+]1",
        "std_free_energy": -0.002648167312145233,
        "relative_population": 0.21351773370153515
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)c1nc(OC)nc([NH+](CC)CC)n1",
        "std_free_energy": -1.0634605884552002,
        "relative_population": 0.6167922838476112
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)c1nc(OC)[nH+]c(N(CC)CC)n1",
        "std_free_energy": 0.22709858417510986,
        "relative_population": 0.16968998245085362
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]