[
  {
    "molid": "mol13036",
    "smiles": "SCCNc1ccccc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "SCCNc1ccccc1",
        "std_free_energy": -5.805635452270508,
        "relative_population": 0.9994225538665451
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "SCC[NH2+]c1ccccc1",
        "std_free_energy": -0.21286574006080627,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[S-]CCNc1ccccc1",
        "std_free_energy": 1.3165991306304932,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.39999961853027,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.77999997138977,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]