[
  {
    "molid": "mol34914",
    "smiles": "CC1(C)N=C(NCCN)C(C)(C)N1[O]",
    "microspecies": [
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC1(C)[NH+]=C(NCC[NH3+])C(C)(C)N1[O]",
        "std_free_energy": -5.603448390960693,
        "relative_population": 0.6800925585084899
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC1(C)N=C(NCC[NH3+])C(C)(C)[NH+]1[O]",
        "std_free_energy": -4.710313320159912,
        "relative_population": 0.27840971774941076
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CC1(C)[NH+]=C(NCC[NH3+])C(C)(C)[NH+]1[O]",
        "std_free_energy": 2.204768180847168,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.1100001335144,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]