[
  {
    "molid": "mol8226",
    "smiles": "CC1=Nc2c(nc(O)n(C)c2=O)N(C)C1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=Nc2c(nc(O)n(C)c2=O)N(C)[C@@H]1C",
        "std_free_energy": -6.076746463775635,
        "relative_population": 0.9789872054122979
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=Nc2c([nH+]c(O)n(C)c2=O)N(C)[C@@H]1C",
        "std_free_energy": 3.399690628051758,
        "relative_population": 0.4949075063353341
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=Nc2c(nc(O)n(C)c2=O)[NH+](C)[C@@H]1C",
        "std_free_energy": 3.859152317047119,
        "relative_population": 0.3125952429637953
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC1=[NH+]c2c(nc(O)n(C)c2=O)N(C)[C@@H]1C",
        "std_free_energy": 4.344358921051025,
        "relative_population": 0.1924242550859918
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC1=[NH+]c2c([nH+]c(O)n(C)c2=O)N(C)[C@@H]1C",
        "std_free_energy": 16.883604049682617,
        "relative_population": 0.33363536063075616
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC1=Nc2c([nH+]c(O)n(C)c2=O)[NH+](C)[C@@H]1C",
        "std_free_energy": 16.909421920776367,
        "relative_population": 0.32513184951281704
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC1=[NH+]c2c(nc(O)n(C)c2=O)[NH+](C)[C@@H]1C",
        "std_free_energy": 16.861087799072266,
        "relative_population": 0.3412327898564268
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=Nc2c(nc([O-])n(C)c2=O)N(C)[C@@H]1C",
        "std_free_energy": -4.0187578201293945,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.82,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.34,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]