[
  {
    "molid": "mol19340",
    "smiles": "CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "C[C@@H]1CNc2c(cccc2S(=O)(=O)[N-][C@@H](CCCNC(=[N-])N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)[O-])C1",
        "std_free_energy": 13.578313827514648,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@@H]1CNc2c(cccc2S(=O)(=O)[N-][C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)[O-])C1",
        "std_free_energy": 6.6382036209106445,
        "relative_population": 0.9061506609039175
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=[N-])N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)[O-])C1",
        "std_free_energy": 8.926627159118652,
        "relative_population": 0.09190744576728689
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 14.0,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]