[
  {
    "molid": "mol11040",
    "smiles": "Cc1nc2cnc(=S)nc-2n(C)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2cnc(=S)nc-2n(C)c1C",
        "std_free_energy": -6.423077583312988,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2cnc(=S)[nH+]c-2n(C)c1C",
        "std_free_energy": 0.6569826006889343,
        "relative_population": 0.5037937707616671
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2c[nH+]c(=S)nc-2n(C)c1C",
        "std_free_energy": 1.3392301797866821,
        "relative_population": 0.2546574783927496
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH+]c2cnc(=S)nc-2n(C)c1C",
        "std_free_energy": 1.3920782804489136,
        "relative_population": 0.24154875084558325
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]