[
  {
    "molid": "mol34566",
    "smiles": "c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1",
    "microspecies": [
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "c1ccc2[nH]c(C[NH+]3CC[NH2+]CC[NH+](Cc4nc5ccccc5[nH]4)CC3)nc2c1",
        "std_free_energy": -2.7975142002105713,
        "relative_population": 0.06545730632374722
      },
      {
        "id": "3_3",
        "charge": 3,
        "smiles": "c1ccc2[nH]c(CN3CC[NH2+]CC[NH+](Cc4[nH]c5ccccc5[nH+]4)CC3)nc2c1",
        "std_free_energy": -2.8461878299713135,
        "relative_population": 0.06872216267669233
      },
      {
        "id": "3_4",
        "charge": 3,
        "smiles": "c1ccc2[nH]c(C[NH+]3CC[NH2+]CCN(Cc4[nH]c5ccccc5[nH+]4)CC3)nc2c1",
        "std_free_energy": -4.23877477645874,
        "relative_population": 0.276623864773516
      },
      {
        "id": "3_5",
        "charge": 3,
        "smiles": "c1ccc2[nH+]c(CN3CC[NH2+]CCN(Cc4[nH]c5ccccc5[nH+]4)CC3)[nH]c2c1",
        "std_free_energy": -4.986251354217529,
        "relative_population": 0.5841368410666605
      },
      {
        "id": "4_1",
        "charge": 4,
        "smiles": "c1ccc2[nH]c(C[NH+]3CC[NH2+]CC[NH+](Cc4[nH]c5ccccc5[nH+]4)CC3)nc2c1",
        "std_free_energy": 1.0271869897842407,
        "relative_population": 0.22231688108982325
      },
      {
        "id": "4_3",
        "charge": 4,
        "smiles": "c1ccc2[nH+]c(CN3CC[NH2+]CC[NH+](Cc4[nH]c5ccccc5[nH+]4)CC3)[nH]c2c1",
        "std_free_energy": -0.1709948480129242,
        "relative_population": 0.7367772400608192
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.90000009536743,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]