[
  {
    "molid": "SM17",
    "smiles": "c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(CSc2nnc(-c3ccncc3)o2)cc1",
        "std_free_energy": -6.950748443603516,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(CSc2n[nH+]c(-c3ccncc3)o2)cc1",
        "std_free_energy": 1.4436395168304443,
        "relative_population": 0.2817806051150015
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(CSc2[nH+]nc(-c3ccncc3)o2)cc1",
        "std_free_energy": 1.5628145933151245,
        "relative_population": 0.2501232247960027
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc(CSc2nnc(-c3cc[nH+]cc3)o2)cc1",
        "std_free_energy": 0.9360945224761963,
        "relative_population": 0.4680961700889958
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "SAMPL6"
      }
    ]
  }
]