[
  {
    "molid": "mol32108",
    "smiles": "C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CSc1nc[nH]n1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CSc1nc[nH]n1)c1ccccc1",
        "std_free_energy": -6.718593597412109,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CSc1nc[n-]n1)c1ccccc1",
        "std_free_energy": 0.7102162837982178,
        "relative_population": 0.5161116973845982
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@@](Cc1c[n-]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CSc1nc[nH]n1)c1ccccc1",
        "std_free_energy": 1.8954561948776245,
        "relative_population": 0.1577613264392983
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H]([N-]C(=O)CSc1nc[nH]n1)c1ccccc1",
        "std_free_energy": 2.215491771697998,
        "relative_population": 0.11455415973610367
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)[N-]C[C@@H](NC(=O)CSc1nc[nH]n1)c1ccccc1",
        "std_free_energy": 1.8363362550735474,
        "relative_population": 0.16736938208022595
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]