[
  {
    "molid": "mol7457",
    "smiles": "CNc1nc(C)nc(SC)c1NC=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(C)nc(SC)c1NC=O",
        "std_free_energy": -6.725411891937256,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc(C)[nH+]c(SC)c1NC=O",
        "std_free_energy": -0.3970765173435211,
        "relative_population": 0.40672723576477143
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1[nH+]c(C)nc(SC)c1NC=O",
        "std_free_energy": -0.25739431381225586,
        "relative_population": 0.3537040600151384
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(C)nc(SC)c1NC=O",
        "std_free_energy": 0.13222602009773254,
        "relative_population": 0.23956870422009025
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]