[
  {
    "molid": "mol14203",
    "smiles": "SCCNCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[S-]CC[NH2+]Cc1ccccc1",
        "std_free_energy": -3.703364849090576,
        "relative_population": 0.45147806527695467
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "SCCNCc1ccccc1",
        "std_free_energy": -3.8980653285980225,
        "relative_population": 0.5485219347230453
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "SCC[NH2+]Cc1ccccc1",
        "std_free_energy": -7.841435432434082,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[S-]CCNCc1ccccc1",
        "std_free_energy": 3.8009190559387207,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.28,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.8600001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.8600001335144,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]