[
  {
    "molid": "mol16028",
    "smiles": "SCc1ncc[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[S-]Cc1[nH]cc[nH+]1",
        "std_free_energy": -3.9806671142578125,
        "relative_population": 0.2282867682252371
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "SCc1ncc[nH]1",
        "std_free_energy": -5.1986775398254395,
        "relative_population": 0.7717132317747628
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "SCc1[nH]cc[nH+]1",
        "std_free_energy": -5.264307022094727,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[S-]Cc1ncc[nH]1",
        "std_free_energy": 1.0573314428329468,
        "relative_population": 0.9997752297879458
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.26,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.2600002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.3699999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.36999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]