[
  {
    "molid": "mol4032",
    "smiles": "CCc1cc(C)nnc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1cc(C)nnc1C",
        "std_free_energy": -5.710512161254883,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1cc(C)n[nH+]c1C",
        "std_free_energy": -0.7170225381851196,
        "relative_population": 0.4852351272240869
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1cc(C)[nH+]nc1C",
        "std_free_energy": -0.7760992050170898,
        "relative_population": 0.5147648727759131
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.73000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]