[
  {
    "molid": "mol13882",
    "smiles": "O=C(/C=C/c1c[nH]cn1)OCCCl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(/C=C/c1c[nH]cn1)OCCCl",
        "std_free_energy": -6.231246471405029,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(/C=C/c1c[nH]c[nH+]1)OCCCl",
        "std_free_energy": -2.351778984069824,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.80000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]