[
  {
    "molid": "mol8224",
    "smiles": "CC1=Nc2c(nc(O)n(C)c2=O)N(CCO)C1C",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC1=Nc2c(nc(O)n(C)c2=O)N(CCO)[C@@H]1C",
        "std_free_energy": -6.063865661621094,
        "relative_population": 0.987824307164775
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=[NH+]c2c(nc(O)n(C)c2=O)N(CCO)[C@@H]1C",
        "std_free_energy": 4.451812744140625,
        "relative_population": 0.2552287082807161
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=Nc2c(nc(O)n(C)c2=O)[NH+](CCO)[C@@H]1C",
        "std_free_energy": 4.567152500152588,
        "relative_population": 0.22742494739356697
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC1=Nc2c([nH+]c(O)n(C)c2=O)N(CCO)[C@@H]1C",
        "std_free_energy": 3.7455480098724365,
        "relative_population": 0.5171974790581232
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=Nc2c(nc([O-])n(C)c2=O)N(CCO)[C@@H]1C",
        "std_free_energy": -3.8815345764160156,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC1=Nc2c(nc([O-])n(C)c2=O)N(CC[O-])[C@@H]1C",
        "std_free_energy": 9.78997802734375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.93,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]