[
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    "molid": "mol14415",
    "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",
    "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": -8.53152847290039,
        "relative_population": 0.3284982888588486
      },
      {
        "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": -8.67064380645752,
        "relative_population": 0.37752883977084256
      },
      {
        "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": -8.420482635498047,
        "relative_population": 0.2939723724179203
      },
      {
        "id": "-2_1",
        "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": -6.647132873535156,
        "relative_population": 0.9999988533964883
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]