[
  {
    "molid": "mol8144",
    "smiles": "CC1=Nc2c(O)nc(O)nc2N(CCO)C1C",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "CC1=Nc2c(O)nc(O)nc2N(CCO)[C@@H]1C",
        "std_free_energy": -6.508779525756836,
        "relative_population": 0.9838857889598315
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC1=Nc2c(O)nc(O)[nH+]c2N(CCO)[C@@H]1C",
        "std_free_energy": 3.4902117252349854,
        "relative_population": 0.17857171486641793
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC1=Nc2c(nc(O)[nH+]c2O)N(CCO)[C@@H]1C",
        "std_free_energy": 4.579694747924805,
        "relative_population": 0.06006980254661826
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CC1=Nc2c(O)nc(O)nc2[NH+](CCO)[C@@H]1C",
        "std_free_energy": 2.0927107334136963,
        "relative_population": 0.7223366296690968
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC1=Nc2c(nc(O)[nH+]c2O)[NH+](CCO)[C@@H]1C",
        "std_free_energy": 17.82667350769043,
        "relative_population": 0.06595276408615705
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC1=[NH+]c2c([O-])nc(O)[nH+]c2[NH+](CCO)[C@@H]1C",
        "std_free_energy": 16.33102035522461,
        "relative_population": 0.2942977301776611
      },
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "CC1=[NH+]c2c(O)nc(O)nc2[NH+](CCO)[C@@H]1C",
        "std_free_energy": 15.65411376953125,
        "relative_population": 0.5791135244924315
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=Nc2c(O)nc([O-])nc2N(CCO)[C@@H]1C",
        "std_free_energy": -2.195387601852417,
        "relative_population": 0.6732059045454287
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC1=Nc2c([O-])nc(O)nc2N(CCO)[C@@H]1C",
        "std_free_energy": -1.4713315963745117,
        "relative_population": 0.32635809442325625
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "CC1=Nc2c([O-])nc([O-])nc2N(CC[O-])[C@@H]1C",
        "std_free_energy": 11.74759292602539,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC1=Nc2c([O-])nc([O-])nc2N(CCO)[C@@H]1C",
        "std_free_energy": 9.501890182495117,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.35,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]