[
  {
    "molid": "mol2751",
    "smiles": "CCSC(C)CC1CC(=O)C(/C(CC)=N/OC/C=C/Cl)C(=O)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCS[C@H](C)C[C@H]1CC(=O)[C@H](/C(CC)=N/OC/C=C/Cl)C(=O)C1",
        "std_free_energy": -5.913003444671631,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCS[C@H](C)CC1CC(=O)[C-](/C(CC)=N/OC/C=C/Cl)C(=O)C1",
        "std_free_energy": -5.8981404304504395,
        "relative_population": 0.9999337187806624
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Caine"
      }
    ]
  }
]