[
  {
    "molid": "mol31912",
    "smiles": "O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12",
        "std_free_energy": -9.999948501586914,
        "relative_population": 0.9998828050741457
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12",
        "std_free_energy": 0.885780394077301,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(Cc1cccs1)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12",
        "std_free_energy": -3.1856653690338135,
        "relative_population": 0.49836671310422725
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C([CH-][n+]3ccccc3)CS[C@H]12",
        "std_free_energy": -3.1611287593841553,
        "relative_population": 0.4862872837479954
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.10000038146973,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]