[
  {
    "molid": "mol20112",
    "smiles": "Cc1cc(O)cc(C)c1CNC(=O)Cc1cccc(CC(C)(C)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc(O)cc(C)c1CNC(=O)Cc1cccc(CC(C)(C)NC[C@H](O)c2ccc([O-])c(NS(C)(=O)=O)c2)c1",
        "std_free_energy": 1.9103052616119385,
        "relative_population": 0.4918583482842044
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cc(O)cc(C)c1CNC(=O)Cc1cccc(CC(C)(C)NC[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)c1",
        "std_free_energy": 2.596755027770996,
        "relative_population": 0.24758179168948885
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cc1cc([O-])cc(C)c1CNC(=O)Cc1cccc(CC(C)(C)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c1",
        "std_free_energy": 2.826964855194092,
        "relative_population": 0.19667078161220675
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "Cc1cc([O-])cc(C)c1CNC(=O)Cc1cccc(CC(C)(C)[NH2+]C[C@H](O)c2ccc([O-])c(NS(C)(=O)=O)c2)c1",
        "std_free_energy": 3.954584836959839,
        "relative_population": 0.06368258852761538
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1cc([O-])cc(C)c1CNC(=O)Cc1cccc(CC(C)(C)NC[C@H](O)c2ccc([O-])c(NS(C)(=O)=O)c2)c1",
        "std_free_energy": 9.884696960449219,
        "relative_population": 0.4936248785887104
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "Cc1cc([O-])cc(C)c1CNC(=O)Cc1cccc(CC(C)(C)NC[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)c1",
        "std_free_energy": 10.127602577209473,
        "relative_population": 0.3871724716338321
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "Cc1cc(O)cc(C)c1CNC(=O)Cc1cccc(CC(C)(C)NC[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)c1",
        "std_free_energy": 11.305647850036621,
        "relative_population": 0.11920264977745745
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.93,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]