[
  {
    "molid": "mol17456",
    "smiles": "COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(CCNC[C@H](O)COc2cccc(C)c2)cc1OC",
        "std_free_energy": -2.812662124633789,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(CC[NH2+]C[C@H](O)COc2cccc(C)c2)cc1OC",
        "std_free_energy": -8.961840629577637,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.38000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]