[
  {
    "molid": "mol16889",
    "smiles": "FC(F)(F)c1ccc(-c2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "FC(F)(F)c1ccc(-c2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1",
        "std_free_energy": -2.036351442337036,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc(-c2ccc3c([NH2+]CCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1",
        "std_free_energy": -7.553221702575684,
        "relative_population": 0.2614323847848805
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc(-c2ccc3c(NCCCNCc4ccc5c(c4)OCO5)cc[nH+]c3c2)cc1",
        "std_free_energy": -7.505079746246338,
        "relative_population": 0.2491446688016069
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc(-c2ccc3c(NCCC[NH2+]Cc4ccc5c(c4)OCO5)ccnc3c2)cc1",
        "std_free_energy": -8.180273056030273,
        "relative_population": 0.4894229464135125
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]