[
  {
    "molid": "mol512",
    "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1",
        "std_free_energy": -2.6135542392730713,
        "relative_population": 0.801770896500888
      },
      {
        "id": "0_8",
        "charge": 0,
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc([NH3+])n1",
        "std_free_energy": -0.8598226308822632,
        "relative_population": 0.13880794588646053
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1",
        "std_free_energy": -9.815985679626465,
        "relative_population": 0.9030047674291022
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1",
        "std_free_energy": -7.583590507507324,
        "relative_population": 0.0968663952815962
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]