[
  {
    "molid": "mol15030",
    "smiles": "Clc1cc(-c2ccccc2)nnc1NCCN1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1cc(-c2ccccc2)nnc1NCCN1CCOCC1",
        "std_free_energy": -6.560558319091797,
        "relative_population": 1.0
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Clc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1",
        "std_free_energy": -6.932700157165527,
        "relative_population": 0.9534905163359322
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Clc1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1",
        "std_free_energy": 3.9105091094970703,
        "relative_population": 0.36401780513551113
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Clc1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1",
        "std_free_energy": 3.8806533813476562,
        "relative_population": 0.3750496847262196
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "Clc1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1",
        "std_free_energy": 4.248157024383545,
        "relative_population": 0.25970720627965443
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.6399999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.54,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.53999996185303,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]