[
  {
    "molid": "mol2464",
    "smiles": "O=C(O)c1ccc2ncccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1ccc2ncccc2c1",
        "std_free_energy": -4.950747013092041,
        "relative_population": 0.18805742526553862
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])c1ccc2[nH+]cccc2c1",
        "std_free_energy": -6.413429260253906,
        "relative_population": 0.8119425747344613
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1ccc2[nH+]cccc2c1",
        "std_free_energy": 2.5571279525756836,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1ccc2ncccc2c1",
        "std_free_energy": -10.561479568481445,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.82,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.8200002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.82000017166138,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.100000001490116,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]