[
  {
    "molid": "mol18973",
    "smiles": "COc1ccc(Cl)c(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(Cl)c(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1",
        "std_free_energy": -2.849616765975952,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(Cl)c(Nc2ncnc3cc(OCC4CC[NH+](C)CC4)c(OC)cc23)c1",
        "std_free_energy": -8.974857330322266,
        "relative_population": 0.8428816253703348
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(Cl)c([NH2+]c2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1",
        "std_free_energy": -6.652896881103516,
        "relative_population": 0.08267076875048697
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]