[
  {
    "molid": "mol6993",
    "smiles": "C=CCn1cccnc1=NCCC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCn1cccnc1=NCCC",
        "std_free_energy": -0.22665971517562866,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CCn1cccnc1=[NH+]CCC",
        "std_free_energy": -9.556036949157715,
        "relative_population": 0.8526597082388994
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=CCn1ccc[nH+]c1=NCCC",
        "std_free_energy": -7.800421237945557,
        "relative_population": 0.1473402917611006
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]