[
  {
    "molid": "mol9491",
    "smiles": "Cn1nnc2[nH]c(=S)[nH]c(=O)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1nnc2[nH]c(=S)[nH]c(=O)c21",
        "std_free_energy": -4.094859600067139,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1nnc2[n-]c(=S)[nH]c(=O)c21",
        "std_free_energy": -6.212012767791748,
        "relative_population": 0.7143308714519604
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cn1nnc2[nH]c(=S)[n-]c(=O)c21",
        "std_free_energy": -5.295500755310059,
        "relative_population": 0.28566912854803955
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.73,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]