[
  {
    "molid": "mol7420",
    "smiles": "CCCc1c(C)nc(NC)nc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCc1c(C)nc(NC)nc1C",
        "std_free_energy": -5.533254623413086,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCc1c(C)nc(NC)[nH+]c1C",
        "std_free_energy": -2.990570545196533,
        "relative_population": 0.5607755994420391
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCc1c(C)nc([NH2+]C)nc1C",
        "std_free_energy": -2.746260166168213,
        "relative_population": 0.4392244005579608
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]