[
  {
    "molid": "mol30141",
    "smiles": "CO/N=C(\\C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3CCC4)CSC12)c1csc(N)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@@H]12)c1csc(N)n1",
        "std_free_energy": -9.683049201965332,
        "relative_population": 0.9997873142873847
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CO/[NH+]=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@@H]12)c1csc(N)n1",
        "std_free_energy": 1.095233678817749,
        "relative_population": 0.05439239379790891
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@@H]12)c1csc(N)[nH+]1",
        "std_free_energy": -0.029929567128419876,
        "relative_population": 0.1675677203477046
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@@H]12)c1csc([NH3+])n1",
        "std_free_energy": -1.3178714513778687,
        "relative_population": 0.6074861972560545
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3CCC4)CS[C@@H]12)c1csc(N)n1",
        "std_free_energy": -0.04759213328361511,
        "relative_population": 0.170553688598332
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]