[
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    "molid": "mol32808",
    "smiles": "CCC1C(=O)NC(Cc2[nH]c(C=C3N=C(CC4NC(=O)C(C)C4CC)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)C1C",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@@H]1[C@@H](CC2=NC(=Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@@H]4C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)NC(=O)[C@@H]1C",
        "std_free_energy": -8.469950675964355,
        "relative_population": 0.3651368757268811
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC[C@@H]1[C@@H](CC2=NC(=Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@@H]4C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)NC(=O)[C@@H]1C",
        "std_free_energy": -8.765624046325684,
        "relative_population": 0.49075531116228727
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC[C@@H]1[C@@H](CC2=[NH+]C(=Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@@H]4C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC(=O)[C@@H]1C",
        "std_free_energy": -7.540203094482422,
        "relative_population": 0.14410247865528072
      },
      {
        "id": "-2_8",
        "charge": -2,
        "smiles": "CC[C@@H]1[C@@H](CC2=NC(=Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@@H]4C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC(=O)[C@@H]1C",
        "std_free_energy": -6.922994136810303,
        "relative_population": 0.9998956871229278
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5999999,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]