[
  {
    "molid": "mol15602",
    "smiles": "O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCN1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCN1CCOCC1",
        "std_free_energy": -5.35239315032959,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCC[NH+]1CCOCC1",
        "std_free_energy": -7.6908183097839355,
        "relative_population": 0.9851185427908786
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.51999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]