[
  {
    "molid": "mol15415",
    "smiles": "CC/C=C/Cc1nc(C(=O)O)cn1C(C(=O)O)C(C)(C)S",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "CC/C=C/Cc1nc(C(=O)[O-])cn1[C@H](C(=O)[O-])C(C)(C)[S-]",
        "std_free_energy": -2.0379579067230225,
        "relative_population": 1.0
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CC/C=C/Cc1nc(C(=O)[O-])cn1[C@H](C(=O)[O-])C(C)(C)S",
        "std_free_energy": -10.946792602539062,
        "relative_population": 0.996188536992704
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC/C=C/Cc1nc(C(=O)[O-])cn1[C@H](C(=O)O)C(C)(C)S",
        "std_free_energy": -8.711166381835938,
        "relative_population": 0.11486911351068946
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CC/C=C/Cc1nc(C(=O)O)cn1[C@H](C(=O)[O-])C(C)(C)S",
        "std_free_energy": -9.902536392211914,
        "relative_population": 0.3781017529815274
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "CC/C=C/Cc1[nH+]c(C(=O)[O-])cn1[C@H](C(=O)[O-])C(C)(C)S",
        "std_free_energy": -10.195381164550781,
        "relative_population": 0.5067451018712287
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]