[
  {
    "molid": "mol18536",
    "smiles": "Clc1cccc(Cl)c1/C=N/N=c1ccn(CCCc2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1cccc(Cl)c1/C=N/N=c1ccn(CCCc2ccccc2)cc1",
        "std_free_energy": -3.984161376953125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1cccc(Cl)c1/C=N/[NH+]=c1ccn(CCCc2ccccc2)cc1",
        "std_free_energy": -2.948474645614624,
        "relative_population": 0.7413485486143933
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1cccc(Cl)c1/C=[NH+]/N=c1ccn(CCCc2ccccc2)cc1",
        "std_free_energy": -1.8954851627349854,
        "relative_population": 0.25865145138560675
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]