[
  {
    "molid": "mol2939",
    "smiles": "Clc1ccc(-c2ccc(-c3ccnc(N4CCNCC4)n3)s2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1ccc(-c2ccc(-c3ccnc(N4CCNCC4)n3)s2)cc1",
        "std_free_energy": -4.080915451049805,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1ccc(-c2ccc(-c3ccnc([NH+]4CCNCC4)n3)s2)cc1",
        "std_free_energy": -6.456312656402588,
        "relative_population": 0.09461509884469636
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Clc1ccc(-c2ccc(-c3ccnc(N4CC[NH2+]CC4)n3)s2)cc1",
        "std_free_energy": -8.660932540893555,
        "relative_population": 0.857856602057268
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]