[
  {
    "molid": "mol5197",
    "smiles": "CC[C@H]1C(=O)OC[C@@H]1Cc1cncn1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@H]1C(=O)OC[C@@H]1Cc1cncn1C",
        "std_free_energy": -4.5643534660339355,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@H]1C(=O)OC[C@@H]1Cc1c[nH+]cn1C",
        "std_free_energy": -6.2479963302612305,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.17000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]