[
  {
    "molid": "mol6644",
    "smiles": "c1ccc(CSc2nc(SCc3ccccc3)c(-c3ccccc3)[nH]2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(CSc2nc(SCc3ccccc3)c(-c3ccccc3)[nH]2)cc1",
        "std_free_energy": -6.696590423583984,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(CSc2[nH]c(-c3ccccc3)c(SCc3ccccc3)[nH+]2)cc1",
        "std_free_energy": 2.1641340255737305,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "c1ccc(CSc2nc(SCc3ccccc3)c(-c3ccccc3)[n-]2)cc1",
        "std_free_energy": 3.5542054176330566,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.70000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]