[
  {
    "molid": "mol34389",
    "smiles": "COc1ccc(CNCCN(Cc2ccccn2)Cc2ccccn2)cc1OC",
    "microspecies": [
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1ccc(C[NH2+]CC[NH+](Cc2ccccn2)Cc2ccccn2)cc1OC",
        "std_free_energy": -5.171378135681152,
        "relative_population": 0.7718273004138467
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COc1ccc(C[NH2+]CCN(Cc2ccccn2)Cc2cccc[nH+]2)cc1OC",
        "std_free_energy": -3.8285317420959473,
        "relative_population": 0.20152519832432927
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "COc1ccc(C[NH2+]CCN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)cc1OC",
        "std_free_energy": 2.096134901046753,
        "relative_population": 0.15888110441662298
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "COc1ccc(C[NH2+]CC[NH+](Cc2ccccn2)Cc2cccc[nH+]2)cc1OC",
        "std_free_energy": 0.5418712496757507,
        "relative_population": 0.751762013841162
      },
      {
        "id": "3_3",
        "charge": 3,
        "smiles": "COc1ccc(CNCC[NH+](Cc2cccc[nH+]2)Cc2cccc[nH+]2)cc1OC",
        "std_free_energy": 2.6716527938842773,
        "relative_population": 0.08935688174221502
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.07999992370605,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]