[
  {
    "molid": "mol517",
    "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc([NH3+])n1",
        "std_free_energy": -3.597729444503784,
        "relative_population": 0.6684578056649326
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1",
        "std_free_energy": -2.7371129989624023,
        "relative_population": 0.28269167923829447
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)[nH+]1",
        "std_free_energy": 5.528441905975342,
        "relative_population": 0.372832682751079
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc([NH3+])n1",
        "std_free_energy": 5.4946064949035645,
        "relative_population": 0.38566347329768463
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CO/[NH+]=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1",
        "std_free_energy": 5.967466354370117,
        "relative_population": 0.2403521882904188
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CO/N=C(\\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1",
        "std_free_energy": 1.7015584707260132,
        "relative_population": 0.9861624966802492
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "CO/N=C(\\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc([NH-])n1",
        "std_free_energy": 7.262663841247559,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1",
        "std_free_energy": -10.432714462280273,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 3.07,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.25999999046326,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.87,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]