[
  {
    "molid": "mol2754",
    "smiles": "CCC/C(=N\\OCC(C)Oc1ccc(Cl)cc1)C1C(=O)CC(C2CCCSC2)CC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC/C(=N\\OC[C@@H](C)Oc1ccc(Cl)cc1)[C@H]1C(=O)C[C@@H]([C@H]2CCCSC2)CC1=O",
        "std_free_energy": -5.530788898468018,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCC/C(=N\\OC[C@@H](C)Oc1ccc(Cl)cc1)[C-]1C(=O)CC([C@H]2CCCSC2)CC1=O",
        "std_free_energy": -5.005653381347656,
        "relative_population": 0.9999393060411534
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.82,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Caine"
      },
      {
        "pka_value": 5.91,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Caine"
      }
    ]
  }
]