[
  {
    "molid": "mol21042",
    "smiles": "Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1CO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1CO",
        "std_free_energy": -3.706267833709717,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3ccc[nH+]c3[C@@H](O)C2)C[C@H]1CO",
        "std_free_energy": -6.37925910949707,
        "relative_population": 0.08639616481934632
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccccc1[C@@H]1CC[NH+](C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1CO",
        "std_free_energy": -8.737712860107422,
        "relative_population": 0.9136038351806536
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]