[
  {
    "molid": "mol15049",
    "smiles": "COc1cc([S+](C)[O-])ccc1-c1cn2ccnc(OC)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc([S@+](C)[O-])ccc1-c1cn2ccnc(OC)c2n1",
        "std_free_energy": -7.325115203857422,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc([S@+](C)[O-])ccc1-c1cn2cc[nH+]c(OC)c2n1",
        "std_free_energy": 2.3245885372161865,
        "relative_population": 0.5338133456971274
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc([S@+](C)[O-])ccc1-c1cn2ccnc(OC)c2[nH+]1",
        "std_free_energy": 2.4600486755371094,
        "relative_population": 0.4661866543028726
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.46000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]