[
  {
    "molid": "mol4865",
    "smiles": "Cn1c(=O)n(C)c2ncncc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(=O)n(C)c2ncncc21",
        "std_free_energy": -7.748837947845459,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(=O)n(C)c2[nH+]cncc21",
        "std_free_energy": 3.76921010017395,
        "relative_population": 0.5057403307204621
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(=O)n(C)c2nc[nH+]cc21",
        "std_free_energy": 3.792172431945801,
        "relative_population": 0.49425966927953796
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]