[
  {
    "molid": "mol31818",
    "smiles": "CC1(C)S[C@H]([C@H](NC(=O)CCCOc2ccccc2)C(=O)O)N[C@H]1C(=O)O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC1(C)S[C@H]([C@H](NC(=O)CCCOc2ccccc2)C(=O)[O-])N[C@H]1C(=O)O",
        "std_free_energy": -9.390674591064453,
        "relative_population": 0.06644300296143386
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC1(C)S[C@H]([C@H](NC(=O)CCCOc2ccccc2)C(=O)O)N[C@H]1C(=O)[O-]",
        "std_free_energy": -9.896383285522461,
        "relative_population": 0.11017314527993737
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CC1(C)S[C@H]([C@H](NC(=O)CCCOc2ccccc2)C(=O)[O-])[NH2+][C@H]1C(=O)[O-]",
        "std_free_energy": -11.907737731933594,
        "relative_population": 0.823371604183726
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CC1(C)S[C@H]([C@H](NC(=O)CCCOc2ccccc2)C(=O)[O-])N[C@H]1C(=O)[O-]",
        "std_free_energy": -11.619234085083008,
        "relative_population": 0.9999534853105738
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]