[
  {
    "molid": "mol30039",
    "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1",
        "std_free_energy": -2.388699531555176,
        "relative_population": 0.9917013919940026
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CO/N=C(\\C(=[OH+])N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1",
        "std_free_energy": 9.776420593261719,
        "relative_population": 0.10965358256064095
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=[OH+])CS[C@H]12)c1ccco1",
        "std_free_energy": 10.270503997802734,
        "relative_population": 0.06690292863478954
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CO/[NH+]=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1",
        "std_free_energy": 7.840259552001953,
        "relative_population": 0.760128264623263
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=[OH+])N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1",
        "std_free_energy": 10.407659530639648,
        "relative_population": 0.05832828914076466
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CO/[NH+]=C(\\C(=O)N[C@@H]1C(=[OH+])N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1",
        "std_free_energy": 20.490415573120117,
        "relative_population": 0.0668742397974027
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CO/[NH+]=C(\\C(=[OH+])N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1",
        "std_free_energy": 18.299978256225586,
        "relative_population": 0.5977969540259305
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CO/N=C(\\C(=[OH+])N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=[OH+])CS[C@H]12)c1ccco1",
        "std_free_energy": 20.684778213500977,
        "relative_population": 0.0550615250477145
      },
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "CO/[NH+]=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=[OH+])CS[C@H]12)c1ccco1",
        "std_free_energy": 20.545608520507812,
        "relative_population": 0.0632832632305439
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC([NH-])=O)CS[C@H]12)c1ccco1",
        "std_free_energy": 2.1301159858703613,
        "relative_population": 0.11181298629550698
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CO/N=C(\\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1",
        "std_free_energy": 0.05805449187755585,
        "relative_population": 0.8879267088059202
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1",
        "std_free_energy": -10.464497566223145,
        "relative_population": 0.9999029993758173
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.14,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]