[
  {
    "molid": "mol35676",
    "smiles": "CC/N=C1\\C=C(NCC)CC(C)(C)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC/N=C1\\C=C(NCC)CC(C)(C)C1",
        "std_free_energy": 1.13369619846344,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC/N=C1\\C=C([NH2+]CC)CC(C)(C)C1",
        "std_free_energy": -9.606109619140625,
        "relative_population": 0.17120282432267547
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNC1=C/C(=[NH+]\\CC)CC(C)(C)C1",
        "std_free_energy": -11.183236122131348,
        "relative_population": 0.8287971756773245
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.1300001144409,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]