[
  {
    "molid": "mol26324",
    "smiles": "CC1=C(Cc2ccccc2)SC2N=C(N)N=C(N)C12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=C(Cc2ccccc2)S[C@@H]2[NH+]=C(N)N=C(N)[C@H]12",
        "std_free_energy": -8.029373168945312,
        "relative_population": 0.40603072694194253
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=C(Cc2ccccc2)S[C@@H]2N=C(N)[NH+]=C(N)[C@H]12",
        "std_free_energy": -8.409771919250488,
        "relative_population": 0.5939692730580575
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC1=C(Cc2ccccc2)S[C@@H]2[NH+]=C(N)[NH+]=C(N)[C@H]12",
        "std_free_energy": -3.577714204788208,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]