[
  {
    "molid": "mol14793",
    "smiles": "O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCN1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCN1CCOCC1",
        "std_free_energy": -4.714600563049316,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCC[NH+]1CCOCC1",
        "std_free_energy": -8.273536682128906,
        "relative_population": 0.9819228915329133
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.9899998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.98999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]