[
  {
    "molid": "mol16596",
    "smiles": "c1ccc2c(NCCN3CCOCC3)c3oc4ccccc4c3nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc2c(NCCN3CCOCC3)c3oc4ccccc4c3nc2c1",
        "std_free_energy": -4.675196647644043,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc2c(NCCN3CCOCC3)c3oc4ccccc4c3[nH+]c2c1",
        "std_free_energy": -7.369795322418213,
        "relative_population": 0.2882669306512821
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc2c(NCC[NH+]3CCOCC3)c3oc4ccccc4c3nc2c1",
        "std_free_energy": -6.794463634490967,
        "relative_population": 0.16215541148028526
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc2c([NH2+]CCN3CCOCC3)c3oc4ccccc4c3nc2c1",
        "std_free_energy": -8.015058517456055,
        "relative_population": 0.5495776578684326
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]