[
  {
    "molid": "mol7472",
    "smiles": "Cc1cc(C)nc(NCC(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)nc(NCC(C)C)n1",
        "std_free_energy": -5.490118026733398,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)[nH+]c(NCC(C)C)n1",
        "std_free_energy": -3.3538806438446045,
        "relative_population": 0.5745075481448386
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C)nc([NH2+]CC(C)C)n1",
        "std_free_energy": -3.053614616394043,
        "relative_population": 0.4254924518551614
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]