[
  {
    "molid": "mol18916",
    "smiles": "COCCOc1ccn2c(-c3ccc4cccc(OC5CCNCC5)c4n3)cnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCCOc1ccn2c(-c3ccc4cccc(OC5CCNCC5)c4n3)cnc2c1",
        "std_free_energy": -1.7393572330474854,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COCCOc1ccn2c(-c3ccc4cccc(OC5CCNCC5)c4n3)c[nH+]c2c1",
        "std_free_energy": -6.496174335479736,
        "relative_population": 0.09850643928133147
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCCOc1ccn2c(-c3ccc4cccc(OC5CC[NH2+]CC5)c4n3)cnc2c1",
        "std_free_energy": -8.639678955078125,
        "relative_population": 0.8401887248596231
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COCCOc1ccn2c(-c3ccc4cccc(OC5CCNCC5)c4[nH+]3)cnc2c1",
        "std_free_energy": -6.021911144256592,
        "relative_population": 0.06130483585904527
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]