[
  {
    "molid": "mol13236",
    "smiles": "CCCC(C)C1C(=O)NC(=S)N=C1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC[C@@H](C)[C@@H]1C(=O)NC(=S)N=C1O",
        "std_free_energy": -4.94819450378418,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCC[C@@H](C)[C@@H]1C(=O)NC(=S)N=C1[O-]",
        "std_free_energy": -5.206117153167725,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCC[C@@H](C)[c-]1c(O)nc(=S)[n-]c1=O",
        "std_free_energy": 6.458382606506348,
        "relative_population": 0.4091499615134797
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CCC[C@@H](C)[c-]1c([O-])nc(=S)[nH]c1=O",
        "std_free_energy": 6.37529993057251,
        "relative_population": 0.4445952949620577
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CCC[C@@H](C)[C@@H]1C(=O)[N-]C(=S)N=C1[O-]",
        "std_free_energy": 7.487114429473877,
        "relative_population": 0.1462547435244626
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.47000002861023,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.41,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]