[
  {
    "molid": "mol8181",
    "smiles": "CC1(C)CC(=O)C(C2Nc3cncnc3N=C2O)C(=O)C1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC1(C)CC(=O)C([C@@H]2Nc3cncnc3N=C2O)C(=O)C1",
        "std_free_energy": -4.507501602172852,
        "relative_population": 0.999652157397156
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1(C)CC(=O)C([C@@H]2Nc3cncnc3[NH+]=C2O)C(=O)C1",
        "std_free_energy": 6.5676679611206055,
        "relative_population": 0.16720340279486962
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC1(C)CC(=O)C([C@@H]2Nc3c[nH+]cnc3N=C2O)C(=O)C1",
        "std_free_energy": 5.773716926574707,
        "relative_population": 0.3698738814675088
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC1(C)CC(=O)C([C@@H]2[NH2+]c3cncnc3N=C2O)C(=O)C1",
        "std_free_energy": 6.443388938903809,
        "relative_population": 0.18932972547927324
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CC1(C)CC(=O)C([C@@H]2Nc3cnc[nH+]c3N=C2O)C(=O)C1",
        "std_free_energy": 6.079237461090088,
        "relative_population": 0.2725008006101778
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]