[
  {
    "molid": "mol19358",
    "smiles": "CN(Cc1ccccc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(Cc1ccccc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1",
        "std_free_energy": -3.252070665359497,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](Cc1ccccc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1",
        "std_free_energy": -8.80948257446289,
        "relative_population": 0.5357250577175625
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(Cc1ccccc1)C1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1",
        "std_free_energy": -8.549237251281738,
        "relative_population": 0.4129703316843346
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(Cc1ccccc1)C1CCN(CCCc2c[nH]c3ccc(-n4cn[nH+]c4)cc23)CC1",
        "std_free_energy": -6.463642120361328,
        "relative_population": 0.05130461059810286
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]