[
  {
    "molid": "mol20822",
    "smiles": "Nc1ncnc2c1c(Sc1cccc(Cl)c1)nn2CC1CCNCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncnc2c1c(Sc1cccc(Cl)c1)nn2CC1CCNCC1",
        "std_free_energy": -1.694362759590149,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ncnc2c1c(Sc1cccc(Cl)c1)nn2CC1CC[NH2+]CC1",
        "std_free_energy": -9.402386665344238,
        "relative_population": 0.8800139997637312
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]c1ncnc2c1c(Sc1cccc(Cl)c1)nn2CC1CCNCC1",
        "std_free_energy": -6.830416679382324,
        "relative_population": 0.06721979887196111
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]