[
  {
    "molid": "mol8169",
    "smiles": "CN(C)c1ncnc2c1ncc(=O)n2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ncnc2c1ncc(=O)n2C",
        "std_free_energy": -6.97484016418457,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1nc[nH+]c2c1ncc(=O)n2C",
        "std_free_energy": 2.3859527111053467,
        "relative_population": 0.21415635833277794
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(=O)cnc2c([NH+](C)C)ncnc21",
        "std_free_energy": 1.8063876628875732,
        "relative_population": 0.3823251569934367
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1[nH+]cnc2c1ncc(=O)n2C",
        "std_free_energy": 2.007843017578125,
        "relative_population": 0.31256613793381266
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)c1ncnc2c1[nH+]cc(=O)n2C",
        "std_free_energy": 3.242323398590088,
        "relative_population": 0.09095234673997278
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]