[
  {
    "molid": "mol12978",
    "smiles": "O=C(O)CCc1c[nH]cn1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])CCc1c[nH]c[nH+]1",
        "std_free_energy": -9.889424324035645,
        "relative_population": 0.9979717886835009
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)CCc1c[nH]c[nH+]1",
        "std_free_energy": -3.8400626182556152,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CCc1c[nH]cn1",
        "std_free_energy": -7.082771301269531,
        "relative_population": 0.9999998947650232
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.5500002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.55000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.56,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.88000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]