[
  {
    "molid": "mol13754",
    "smiles": "S=C1NC(=S)C(c2ccccc2)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "S=C1NC(=S)[C@H](c2ccccc2)N1",
        "std_free_energy": -6.668429374694824,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "S=C1NC(=[SH+])[C@H](c2ccccc2)N1",
        "std_free_energy": 16.55876922607422,
        "relative_population": 0.307644968230025
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "S=C1NC(=[SH+])N[C@H]1c1ccccc1",
        "std_free_energy": 15.7476167678833,
        "relative_population": 0.692355031769975
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "S=C1[N-][C@@H](c2ccccc2)C(=S)N1",
        "std_free_energy": -0.28660112619400024,
        "relative_population": 0.06780198778554368
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "S=C1[N-]C(=S)[C@H](c2ccccc2)N1",
        "std_free_energy": -2.907554864883423,
        "relative_population": 0.9321980122144564
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.1499996,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": -3.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": -3.1600001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]