[
  {
    "molid": "mol3211",
    "smiles": "CC(=NO)C(C)(C)N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=NO)C(C)(C)N",
        "std_free_energy": -4.799380302429199,
        "relative_population": 0.9452939379932362
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=N[O-])C(C)(C)[NH3+]",
        "std_free_energy": -1.9498589038848877,
        "relative_population": 0.054706062006763666
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=NO)C(C)(C)[NH3+]",
        "std_free_energy": -8.946516990661621,
        "relative_population": 0.998405862394104
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.09,
        "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"
      }
    ]
  }
]