[
  {
    "molid": "mol16590",
    "smiles": "c1ccc2c(NCCN3CCOCC3)c3[nH]c4ccccc4c3nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc2c(NCCN3CCOCC3)c3[nH]c4ccccc4c3nc2c1",
        "std_free_energy": -5.131499290466309,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc2c(c1)[nH]c1c(NCCN3CCOCC3)c3ccccc3[nH+]c12",
        "std_free_energy": -7.922624588012695,
        "relative_population": 0.256697018413819
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc2c(NCC[NH+]3CCOCC3)c3[nH]c4ccccc4c3nc2c1",
        "std_free_energy": -7.2796196937561035,
        "relative_population": 0.13494827791780917
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc2c([NH2+]CCN3CCOCC3)c3[nH]c4ccccc4c3nc2c1",
        "std_free_energy": -8.785486221313477,
        "relative_population": 0.6083547036683719
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]