[
  {
    "molid": "mol18754",
    "smiles": "c1cnc(OC[C@H]2C[C@H](c3ccc(CN4CCCC4)cc3)C2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cnc(OC[C@H]2C[C@H](c3ccc(CN4CCCC4)cc3)C2)nc1",
        "std_free_energy": -3.1832597255706787,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1cnc(OC[C@H]2C[C@H](c3ccc(C[NH+]4CCCC4)cc3)C2)nc1",
        "std_free_energy": -9.092727661132812,
        "relative_population": 0.9940353503547689
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]