[
  {
    "molid": "mol20424",
    "smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCN)c2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCC[NH3+])c2c1",
        "std_free_energy": -8.322193145751953,
        "relative_population": 0.4678329975224336
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCN)c2c1",
        "std_free_energy": -7.5443115234375,
        "relative_population": 0.2149122417769551
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2nc3cc(Cl)ccc3c([NH2+]CCN)c2c1",
        "std_free_energy": -7.933786869049072,
        "relative_population": 0.3172547607006112
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1ccc2nc3cc(Cl)ccc3c([NH2+]CC[NH3+])c2c1",
        "std_free_energy": -8.40705680847168,
        "relative_population": 0.1495455696961404
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COc1ccc2[nH+]c3cc(Cl)ccc3c(NCC[NH3+])c2c1",
        "std_free_energy": -10.14522647857666,
        "relative_population": 0.8504544303034779
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.94,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]