[
  {
    "molid": "mol14864",
    "smiles": "CC/C=C/Cc1nccn1C(C(=O)O)C(C)(C)S",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC/C=C/Cc1[nH+]ccn1[C@H](C(=O)[O-])C(C)(C)S",
        "std_free_energy": -10.758726119995117,
        "relative_population": 0.9998160487073993
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC/C=C/Cc1[nH+]ccn1[C@H](C(=O)O)C(C)(C)S",
        "std_free_energy": -0.08348917961120605,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC/C=C/Cc1nccn1[C@H](C(=O)[O-])C(C)(C)S",
        "std_free_energy": -9.013917922973633,
        "relative_population": 0.9749654911361633
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC/C=C/Cc1nccn1[C@H](C(=O)[O-])C(C)(C)[S-]",
        "std_free_energy": 0.09227357804775238,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]