[
  {
    "molid": "mol32053",
    "smiles": "CSC(=N)N/N=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSC(=N)N/N=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "std_free_energy": -4.238999843597412,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSC(=[NH2+])N/N=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "std_free_energy": -6.332002639770508,
        "relative_population": 0.729136702997453
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSC(=N)N/[NH+]=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "std_free_energy": -5.072882652282715,
        "relative_population": 0.20700464822354459
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]