[
  {
    "molid": "mol35950",
    "smiles": "O=S1(=O)OC(c2ccc(NCc3ccccc3)cc2)(c2ccc(NCc3ccccc3)cc2)c2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S1(=O)OC(c2ccc(NCc3ccccc3)cc2)(c2ccc(NCc3ccccc3)cc2)c2ccccc21",
        "std_free_energy": -6.715171813964844,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=S1(=O)OC(c2ccc(NCc3ccccc3)cc2)(c2ccc([NH2+]Cc3ccccc3)cc2)c2ccccc21",
        "std_free_energy": -0.8279576301574707,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.300000011920929,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]