[
  {
    "molid": "mol19939",
    "smiles": "CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1",
        "std_free_energy": -4.1114606857299805,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1",
        "std_free_energy": -8.45151424407959,
        "relative_population": 0.6894263971973282
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN1CCC(Oc2cccc3ncnc([NH2+]c4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1",
        "std_free_energy": -6.677785396575928,
        "relative_population": 0.11699498796211208
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5cccc[nH+]5)c(Cl)c4)c23)CC1",
        "std_free_energy": -6.388731956481934,
        "relative_population": 0.08762599108823493
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CN1CCC(Oc2cccc3nc[nH+]c(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1",
        "std_free_energy": -5.946946144104004,
        "relative_population": 0.0563336385043682
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]