[
  {
    "molid": "mol17214",
    "smiles": "Cc1c2ccccc2nc2c(C(O)=NCCN(C)C)cccc12",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1c2ccccc2nc2c(C(O)=NCC[NH+](C)C)cccc12",
        "std_free_energy": -8.000736236572266,
        "relative_population": 0.8707910873962871
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1c2ccccc2nc2c(C(O)=[NH+]CCN(C)C)cccc12",
        "std_free_energy": -5.247226715087891,
        "relative_population": 0.05547278681600951
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1c2ccccc2nc2c(C(O)=[NH+]CC[NH+](C)C)cccc12",
        "std_free_energy": 0.15745419263839722,
        "relative_population": 0.22388056535938444
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1c2ccccc2[nH+]c2c(C(O)=NCC[NH+](C)C)cccc12",
        "std_free_energy": -1.083694577217102,
        "relative_population": 0.7745339465346005
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.34,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.34000015258789,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]