[
  {
    "molid": "mol32917",
    "smiles": "CN1C(=O)CCC1c1cccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C(=O)CC[C@H]1c1cccnc1",
        "std_free_energy": -6.114757061004639,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1C(=[OH+])CC[C@H]1c1cccnc1",
        "std_free_energy": -0.1383674442768097,
        "relative_population": 0.12124083489528308
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1C(=O)CC[C@H]1c1ccc[nH+]c1",
        "std_free_energy": -2.1190993785858154,
        "relative_population": 0.8787591651047169
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]