[
  {
    "molid": "mol18929",
    "smiles": "N=CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2",
        "std_free_energy": -1.4180395603179932,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH2+]=CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2",
        "std_free_energy": -8.908773422241211,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]