[
  {
    "molid": "mol7476",
    "smiles": "Cc1cc(NCCC(C)C)nc(C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(NCCC(C)C)nc(C)n1",
        "std_free_energy": -4.159966945648193,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(NCCC(C)C)[nH+]c(C)n1",
        "std_free_energy": -5.024003505706787,
        "relative_population": 0.22777469296864114
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc([NH2+]CCC(C)C)nc(C)n1",
        "std_free_energy": -5.672769069671631,
        "relative_population": 0.43577345757883357
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(NCCC(C)C)nc(C)[nH+]1",
        "std_free_energy": -5.414101600646973,
        "relative_population": 0.3364518494525254
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]