[
  {
    "molid": "mol15425",
    "smiles": "COc1cc([S+](C)[O-])ccc1-c1nc2ncc(N)cc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc([S@+](C)[O-])ccc1-c1nc2ncc(N)cc2[nH]1",
        "std_free_energy": -7.006791114807129,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc([S@+](C)[O-])ccc1-c1nc2[nH+]cc(N)cc2[nH]1",
        "std_free_energy": -0.0645330622792244,
        "relative_population": 0.4616144602528772
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc([S@+](C)[O-])ccc1-c1[nH]c2cc(N)cnc2[nH+]1",
        "std_free_energy": 0.8271024227142334,
        "relative_population": 0.1892548569295211
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc([S@+](C)[O-])ccc1-c1nc2ncc([NH3+])cc2[nH]1",
        "std_free_energy": 0.21475067734718323,
        "relative_population": 0.34913068281760157
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.9000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.90000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]