[
  {
    "molid": "mol15525",
    "smiles": "COc1cc([S+](C)[O-])ccc1-c1nc2[nH]ncc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc([S@@+](C)[O-])ccc1-c1nc2[nH]ncc2[nH]1",
        "std_free_energy": -6.910125732421875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2cn[nH]c2[nH+]1",
        "std_free_energy": 0.22486665844917297,
        "relative_population": 0.4855549385036723
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc([S@@+](C)[O-])ccc1-c1nc2[nH][nH+]cc2[nH]1",
        "std_free_energy": 0.16707032918930054,
        "relative_population": 0.5144450614963277
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc([S@@+](C)[O-])ccc1-c1nc2[nH]ncc2[n-]1",
        "std_free_energy": 6.480193138122559,
        "relative_population": 0.6601043414117398
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1cc([S@@+](C)[O-])ccc1-c1nc2[n-]ncc2[nH]1",
        "std_free_energy": 7.143952369689941,
        "relative_population": 0.33989565858826015
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.02,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]