[
  {
    "molid": "mol7142",
    "smiles": "CNc1nc(SC)nc(NC)c1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(SC)nc(NC)c1[N+](=O)[O-]",
        "std_free_energy": -7.400632381439209,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc(SC)[nH+]c(NC)c1[N+](=O)[O-]",
        "std_free_energy": 6.460934638977051,
        "relative_population": 0.46108336837758884
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc(SC)nc([NH2+]C)c1[N+](=O)[O-]",
        "std_free_energy": 6.304952621459961,
        "relative_population": 0.5389166316224112
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]