[
  {
    "molid": "mol34906",
    "smiles": "CC1(C)C[C@H](N)[C@@H](N)C(C)(C)N1[O]",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC1(C)C[C@H](N)[C@@H]([NH3+])C(C)(C)[NH+]1[O]",
        "std_free_energy": -5.631932258605957,
        "relative_population": 0.09102584757851928
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC1(C)C[C@H]([NH3+])[C@@H](N)C(C)(C)[NH+]1[O]",
        "std_free_energy": -7.418537616729736,
        "relative_population": 0.5433473833004157
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC1(C)C[C@H]([NH3+])[C@@H]([NH3+])C(C)(C)N1[O]",
        "std_free_energy": -7.022401809692383,
        "relative_population": 0.3656267691210652
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CC1(C)C[C@H]([NH3+])[C@@H]([NH3+])C(C)(C)[NH+]1[O]",
        "std_free_energy": -4.8480544090271,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.29999995231628,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]