[
  {
    "molid": "mol8033",
    "smiles": "CC(=O)CC1=Nc2c(O)nc(N)nc2N(c2ccccc2)C1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=O)CC1=Nc2c(O)nc(N)nc2N(c2ccccc2)C1",
        "std_free_energy": -7.409603118896484,
        "relative_population": 0.9999747425911382
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)CC1=Nc2c(O)nc(N)[nH+]c2N(c2ccccc2)C1",
        "std_free_energy": 5.204041481018066,
        "relative_population": 0.10546692129527575
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)CC1=Nc2c(O)nc(N)nc2[NH+](c2ccccc2)C1",
        "std_free_energy": 5.419971942901611,
        "relative_population": 0.08498433111236108
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(=O)CC1=Nc2c(O)nc([NH3+])nc2N(c2ccccc2)C1",
        "std_free_energy": 3.543968915939331,
        "relative_population": 0.5547235749981014
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "CC(=O)CC1=Nc2c(nc(N)[nH+]c2O)N(c2ccccc2)C1",
        "std_free_energy": 4.902350425720215,
        "relative_population": 0.14260640414499212
      },
      {
        "id": "1_9",
        "charge": 1,
        "smiles": "CC(=O)CC1=[NH+]c2c(O)nc(N)nc2N(c2ccccc2)C1",
        "std_free_energy": 5.149322032928467,
        "relative_population": 0.11139882831466653
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)CC1=Nc2c([O-])nc(N)nc2N(c2ccccc2)C1",
        "std_free_energy": 0.2463666945695877,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]