[
  {
    "molid": "mol4158",
    "smiles": "CSc1nc(=N)ccn1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1nc(=N)ccn1C",
        "std_free_energy": -4.211089134216309,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1nc(=[NH2+])ccn1C",
        "std_free_energy": -4.290275573730469,
        "relative_population": 0.6970490467889815
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1[nH+]c(=N)ccn1C",
        "std_free_energy": -3.4569907188415527,
        "relative_population": 0.3029509532110185
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]