[
  {
    "molid": "mol13389",
    "smiles": "O=C(O)CCc1nc2ccccc2[nH]1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])CCc1[nH]c2ccccc2[nH+]1",
        "std_free_energy": -10.02768611907959,
        "relative_population": 0.9908478331881594
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)CCc1[nH]c2ccccc2[nH+]1",
        "std_free_energy": -2.306244373321533,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CCc1nc2ccccc2[nH]1",
        "std_free_energy": -11.855502128601074,
        "relative_population": 0.9999999511890413
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CCc1nc2ccccc2[n-]1",
        "std_free_energy": 4.417010307312012,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.6999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 13.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 13.1000003814697,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]