[
  {
    "molid": "mol16170",
    "smiles": "C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCP(=O)(O)O)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)CCP(=O)(O)O)c1ccccc1",
        "std_free_energy": -2.781022071838379,
        "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(=[OH+])CCP(=O)(O)O)c1ccccc1",
        "std_free_energy": 5.889740943908691,
        "relative_population": 0.3550773785141656
      },
      {
        "id": "1_2",
        "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)CCP(O)(O)=[OH+])c1ccccc1",
        "std_free_energy": 7.4298858642578125,
        "relative_population": 0.07611084868763195
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@](Cc1c[nH]c2ccccc12)(NC(=[OH+])O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@H](NC(=O)CCP(=O)(O)O)c1ccccc1",
        "std_free_energy": 6.57377815246582,
        "relative_population": 0.17916345127710528
      },
      {
        "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(=[OH+])NC[C@H](NC(=O)CCP(=O)(O)O)c1ccccc1",
        "std_free_energy": 5.796832084655762,
        "relative_population": 0.38964832152109713
      },
      {
        "id": "-1_2",
        "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)CCP(=O)([O-])O)c1ccccc1",
        "std_free_energy": -11.360982894897461,
        "relative_population": 0.9999922129243822
      },
      {
        "id": "-2_1",
        "charge": -2,
        "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)CCP(=O)([O-])[O-])c1ccccc1",
        "std_free_energy": -9.77816390991211,
        "relative_population": 0.9999997865159584
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.8,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]