[
  {
    "molid": "mol616",
    "smiles": "O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1",
        "std_free_energy": -5.894931793212891,
        "relative_population": 0.9752470547735319
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CCCc1ccc(N(CCCl)CCCl)cc1",
        "std_free_energy": -8.831304550170898,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      },
      {
        "pka_value": 5.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.28,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]