[
  {
    "molid": "mol8171",
    "smiles": "Cc1nc2c(N(C)C)ncnc2n(-c2ccccn2)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2c(N(C)C)ncnc2n(-c2ccccn2)c1=O",
        "std_free_energy": -7.708093643188477,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2c(N(C)C)nc[nH+]c2n(-c2ccccn2)c1=O",
        "std_free_energy": 1.3299916982650757,
        "relative_population": 0.10589381671636305
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2c(N(C)C)ncnc2n(-c2cccc[nH+]2)c1=O",
        "std_free_energy": 0.9168887138366699,
        "relative_population": 0.16005857586364317
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2c(N(C)C)[nH+]cnc2n(-c2ccccn2)c1=O",
        "std_free_energy": 0.6419667601585388,
        "relative_population": 0.21070557946289362
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc2c([NH+](C)C)ncnc2n(-c2ccccn2)c1=O",
        "std_free_energy": -0.019200578331947327,
        "relative_population": 0.408147708511483
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1[nH+]c2c(N(C)C)ncnc2n(-c2ccccn2)c1=O",
        "std_free_energy": 1.2458081245422363,
        "relative_population": 0.11519431944561723
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]