[
  {
    "molid": "mol16920",
    "smiles": "N#Cc1ccc(Cc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc(Cc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1",
        "std_free_energy": -2.388308525085449,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccc(Cc2ccc3c(NCCC[NH2+]Cc4ccc5c(c4)OCO5)ccnc3c2)cc1",
        "std_free_energy": -7.971654891967773,
        "relative_population": 0.46771626867401267
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1ccc(Cc2ccc3c([NH2+]CCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1",
        "std_free_energy": -7.476879119873047,
        "relative_population": 0.2851701661934954
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N#Cc1ccc(Cc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)cc[nH+]c3c2)cc1",
        "std_free_energy": -7.333641052246094,
        "relative_population": 0.24711356513249189
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]