[
  {
    "molid": "mol6992",
    "smiles": "C=CCc1c(C)nc(=N)n(C)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCc1c(C)nc(=N)n(C)c1C",
        "std_free_energy": -0.5197719931602478,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CCc1c(C)nc(=[NH2+])n(C)c1C",
        "std_free_energy": -9.530494689941406,
        "relative_population": 0.7414365897434807
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=CCc1c(C)[nH+]c(=N)n(C)c1C",
        "std_free_energy": -8.477046012878418,
        "relative_population": 0.25856341025651935
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]