[
  {
    "molid": "mol17190",
    "smiles": "COC(=O)C(c1ccccc1)C1CCCCN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)[C@@H](c1ccccc1)[C@H]1CCCCN1",
        "std_free_energy": -2.392432928085327,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)[C@@H](c1ccccc1)[C@H]1CCCC[NH2+]1",
        "std_free_energy": -8.303434371948242,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]