[
  {
    "molid": "mol14717",
    "smiles": "COc1cc([S+](C)[O-])ccc1-c1cn2ccncc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc([S@@+](C)[O-])ccc1-c1cn2ccncc2n1",
        "std_free_energy": -7.321493148803711,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc([S@@+](C)[O-])ccc1-c1cn2cc[nH+]cc2n1",
        "std_free_energy": 1.0211100578308105,
        "relative_population": 0.557296564422561
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc([S@@+](C)[O-])ccc1-c1cn2ccncc2[nH+]1",
        "std_free_energy": 1.251307487487793,
        "relative_population": 0.44270343557743885
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.8800001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.88000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]