[
  {
    "molid": "mol34198",
    "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O",
        "std_free_energy": -1.9954113960266113,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]",
        "std_free_energy": -10.560103416442871,
        "relative_population": 0.9999046715851507
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.94000005722046,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]