[
  {
    "molid": "mol18076",
    "smiles": "CCOc1ccccc1C[C@H](c1ccccc1)N1CCNCC1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOc1ccccc1C[C@H](c1ccccc1)N1CC[NH2+]CC1",
        "std_free_energy": -8.792438507080078,
        "relative_population": 0.794314854725881
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOc1ccccc1C[C@H](c1ccccc1)[NH+]1CCNCC1",
        "std_free_energy": -7.441305160522461,
        "relative_population": 0.20568514527411896
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCOc1ccccc1C[C@H](c1ccccc1)[NH+]1CC[NH2+]CC1",
        "std_free_energy": -3.5703816413879395,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]