[
  {
    "molid": "mol8147",
    "smiles": "CN1CC=Nc2c(O)nc(O)nc21",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "CN1CC=Nc2c(O)nc(O)nc21",
        "std_free_energy": -6.9178876876831055,
        "relative_population": 0.999493507317618
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN1CC=Nc2c(O)nc(O)[nH+]c21",
        "std_free_energy": 3.5663371086120605,
        "relative_population": 0.4177329361482033
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN1CC=[NH+]c2c(O)nc(O)nc21",
        "std_free_energy": 3.828295946121216,
        "relative_population": 0.3214633312908744
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "C[NH+]1CC=Nc2c(O)nc(O)nc21",
        "std_free_energy": 4.1065239906311035,
        "relative_population": 0.243387649473669
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CC=[NH+]c2c([O-])nc(O)[nH+]c21",
        "std_free_energy": 15.560548782348633,
        "relative_population": 0.7071797192555421
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+]1CC=[NH+]c2c(O)nc(O)nc21",
        "std_free_energy": 17.066234588623047,
        "relative_population": 0.15689848864850336
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CN1CC=Nc2c([O-])nc([O-])nc21",
        "std_free_energy": 8.713828086853027,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN1CC=Nc2c([O-])nc(O)nc21",
        "std_free_energy": -2.311807870864868,
        "relative_population": 0.410219132215625
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CN1CC=Nc2c(O)nc([O-])nc21",
        "std_free_energy": -2.674405097961426,
        "relative_population": 0.5895082488477953
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.89,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]