[
  {
    "molid": "mol8146",
    "smiles": "CC(C)C1=Nc2c(O)nc(O)nc2N(C)C1C(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)C1=Nc2c(O)nc(O)nc2N(C)[C@H]1C(C)C",
        "std_free_energy": -6.198414325714111,
        "relative_population": 0.9962120917851547
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)C1=Nc2c(O)nc(O)nc2[NH+](C)[C@H]1C(C)C",
        "std_free_energy": 2.864165782928467,
        "relative_population": 0.2875118707423642
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)C1=Nc2c(O)nc(O)[nH+]c2N(C)[C@H]1C(C)C",
        "std_free_energy": 2.8251097202301025,
        "relative_population": 0.29896311710619033
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC(C)C1=Nc2c(nc(O)[nH+]c2O)N(C)[C@H]1C(C)C",
        "std_free_energy": 2.8597517013549805,
        "relative_population": 0.28878377667627675
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "CC(C)C1=[NH+]c2c(O)nc(O)nc2N(C)[C@H]1C(C)C",
        "std_free_energy": 3.6999759674072266,
        "relative_population": 0.12464303904972276
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CC(C)C1=[NH+]c2c([O-])nc(O)[nH+]c2[NH+](C)[C@H]1C(C)C",
        "std_free_energy": 16.135677337646484,
        "relative_population": 0.39005480994281444
      },
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "CC(C)C1=[NH+]c2c(O)nc(O)nc2[NH+](C)[C@H]1C(C)C",
        "std_free_energy": 15.936031341552734,
        "relative_population": 0.4762453981217613
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)C1=Nc2c(O)nc([O-])nc2N(C)[C@H]1C(C)C",
        "std_free_energy": -1.3947036266326904,
        "relative_population": 0.5291090117247718
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(C)C1=Nc2c([O-])nc(O)nc2N(C)[C@H]1C(C)C",
        "std_free_energy": -1.2769180536270142,
        "relative_population": 0.470317928170754
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.72,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]