[
  {
    "molid": "mol7475",
    "smiles": "Cc1cc(C)nc(NCCC(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)nc(NCCC(C)C)n1",
        "std_free_energy": -5.503292083740234,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)[nH+]c(NCCC(C)C)n1",
        "std_free_energy": -3.062617778778076,
        "relative_population": 0.5220856507376844
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C)nc([NH2+]CCC(C)C)n1",
        "std_free_energy": -2.974217653274536,
        "relative_population": 0.4779143492623156
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]