[
  {
    "molid": "mol29573",
    "smiles": "c1ccc2[nH]c(-c3cscn3)nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc2[nH]c(-c3cscn3)nc2c1",
        "std_free_energy": -6.869298458099365,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc2[nH+]c(-c3cscn3)[nH]c2c1",
        "std_free_energy": 0.20383726060390472,
        "relative_population": 0.6994230142780122
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc2[nH]c(-c3csc[nH+]3)nc2c1",
        "std_free_energy": 1.0483890771865845,
        "relative_population": 0.30057698572198777
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.6399998664856,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.87000000476837,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]