[
  {
    "molid": "mol18313",
    "smiles": "Nc1c2ccccc2nc2c(C(=O)NCCNCCO)cccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1c2ccccc2nc2c(C(=O)NCCNCCO)cccc12",
        "std_free_energy": -4.224033832550049,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1c2ccccc2nc2c(C(=O)NCCNCCO)cccc12",
        "std_free_energy": -8.37740707397461,
        "relative_population": 0.3922432026585617
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c2ccccc2[nH+]c2c(C(=O)NCCNCCO)cccc12",
        "std_free_energy": -7.948670387268066,
        "relative_population": 0.2554803185730425
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1c2ccccc2nc2c(C(=O)NCC[NH2+]CCO)cccc12",
        "std_free_energy": -8.269941329956055,
        "relative_population": 0.35227647876839585
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]