[
  {
    "molid": "mol2522",
    "smiles": "C=CCc1c(C)nc(NC)nc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCc1c(C)nc(NC)nc1C",
        "std_free_energy": -6.227468490600586,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CCc1c(C)nc([NH2+]C)nc1C",
        "std_free_energy": -2.0642037391662598,
        "relative_population": 0.4396125445931377
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=CCc1c(C)nc(NC)[nH+]c1C",
        "std_free_energy": -2.306938409805298,
        "relative_population": 0.5603874554068622
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]