[
  {
    "molid": "mol13022",
    "smiles": "SCCNCc1cccs1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "SCCNCc1cccs1",
        "std_free_energy": -2.939682722091675,
        "relative_population": 0.4426460849487802
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[S-]CC[NH2+]Cc1cccs1",
        "std_free_energy": -3.1701126098632812,
        "relative_population": 0.5573539150512198
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "SCC[NH2+]Cc1cccs1",
        "std_free_energy": -8.888731002807617,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[S-]CCNCc1cccs1",
        "std_free_energy": 4.756275653839111,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.9300003,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.07000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]