[
  {
    "molid": "mol3253",
    "smiles": "CC(=NO)C(C)(C)CCCCCN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=N[O-])C(C)(C)CCCCC[NH3+]",
        "std_free_energy": -2.093102216720581,
        "relative_population": 0.5295695323725339
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=NO)C(C)(C)CCCCCN",
        "std_free_energy": -1.9746859073638916,
        "relative_population": 0.4704304676274661
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=NO)C(C)(C)CCCCC[NH3+]",
        "std_free_energy": -9.60975170135498,
        "relative_population": 0.9908315210727582
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.11999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]