[
  {
    "molid": "mol16896",
    "smiles": "c1ccc2c(-c3ccc4c(NCCCNCc5ccc6c(c5)OCO6)ccnc4c3)cccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc2c(-c3ccc4c(NCCCNCc5ccc6c(c5)OCO6)ccnc4c3)cccc2c1",
        "std_free_energy": -1.787903070449829,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc2c(-c3ccc4c([NH2+]CCCNCc5ccc6c(c5)OCO6)ccnc4c3)cccc2c1",
        "std_free_energy": -7.3771257400512695,
        "relative_population": 0.2741904747510421
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc2c(-c3ccc4c(NCCC[NH2+]Cc5ccc6c(c5)OCO6)ccnc4c3)cccc2c1",
        "std_free_energy": -8.01218032836914,
        "relative_population": 0.5174317417897674
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc2c(-c3ccc4c(NCCCNCc5ccc6c(c5)OCO6)cc[nH+]c4c3)cccc2c1",
        "std_free_energy": -7.102655410766602,
        "relative_population": 0.20837778345919067
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]