[
  {
    "molid": "mol8188",
    "smiles": "CCOC(=O)C(C(C)=O)C1C=Nc2ncncc2N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)[C@H](C(C)=O)[C@H]1C=Nc2ncncc2N1",
        "std_free_energy": -6.788750648498535,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)[C@H](C(C)=O)[C@H]1C=Nc2[nH+]cncc2N1",
        "std_free_energy": 2.6376960277557373,
        "relative_population": 0.29831002109364557
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)[C@H](C(C)=O)[C@H]1C=[NH+]c2ncncc2N1",
        "std_free_energy": 2.7244253158569336,
        "relative_population": 0.2735280009970772
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)[C@H](C(C)=O)[C@H]1C=Nc2ncncc2[NH2+]1",
        "std_free_energy": 2.859140634536743,
        "relative_population": 0.23905381123199082
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCOC(=O)[C@H](C(C)=O)[C@H]1C=Nc2nc[nH+]cc2N1",
        "std_free_energy": 3.093510150909424,
        "relative_population": 0.1891081666772864
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]