[
  {
    "molid": "mol16859",
    "smiles": "Fc1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Fc1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1",
        "std_free_energy": -1.8180348873138428,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Fc1ccc(Oc2ccc3c([NH2+]CCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1",
        "std_free_energy": -7.5551676750183105,
        "relative_population": 0.2862429389970532
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Fc1ccc(Oc2ccc3c(NCCC[NH2+]Cc4ccc5c(c4)OCO5)ccnc3c2)cc1",
        "std_free_energy": -8.081696510314941,
        "relative_population": 0.4846222505414335
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Fc1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)cc[nH+]c3c2)cc1",
        "std_free_energy": -7.332637310028076,
        "relative_population": 0.22913481046151338
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]