[
  {
    "molid": "mol17528",
    "smiles": "COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-n3ccnc3)cc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-n3ccnc3)cc2)CC1",
        "std_free_energy": -5.291511535644531,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccccc1N1CC[NH+](CCCCNC(=O)c2ccc(-n3ccnc3)cc2)CC1",
        "std_free_energy": -8.408581733703613,
        "relative_population": 0.8865514049723331
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-n3cc[nH+]c3)cc2)CC1",
        "std_free_energy": -6.061135292053223,
        "relative_population": 0.08476584315022366
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]