[
  {
    "molid": "mol8120",
    "smiles": "Cc1nc2cnc(N(C)C)nc2n(C2CCCCC2)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2cnc(N(C)C)nc2n(C2CCCCC2)c1=O",
        "std_free_energy": -7.201655387878418,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2cnc([NH+](C)C)nc2n(C2CCCCC2)c1=O",
        "std_free_energy": 0.1146441400051117,
        "relative_population": 0.3505965376349811
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2cnc(N(C)C)[nH+]c2n(C2CCCCC2)c1=O",
        "std_free_energy": 0.7638858556747437,
        "relative_population": 0.18316628129378176
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH+]c2cnc(N(C)C)nc2n(C2CCCCC2)c1=O",
        "std_free_energy": 0.668867290019989,
        "relative_population": 0.20142416272197652
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc2c[nH+]c(N(C)C)nc2n(C2CCCCC2)c1=O",
        "std_free_energy": 0.39525625109672546,
        "relative_population": 0.26481301834926063
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]