[
  {
    "molid": "mol19589",
    "smiles": "CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(N)C(C)C(OC(=O)O)C1(C)OC(=O)O",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H]([NH+](C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)[C@@H]([NH3+])[C@H](C)[C@@H](OC(=O)[O-])[C@@]1(C)OC(=O)[O-]",
        "std_free_energy": -12.795360565185547,
        "relative_population": 0.9922549207804883
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)[C@@H]([NH3+])[C@H](C)[C@@H](OC(=O)[O-])[C@@]1(C)OC(=O)[O-]",
        "std_free_energy": -10.333139419555664,
        "relative_population": 0.7526978239862306
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H]([NH+](C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)[C@@H](N)[C@H](C)[C@@H](OC(=O)[O-])[C@@]1(C)OC(=O)[O-]",
        "std_free_energy": -9.213432312011719,
        "relative_population": 0.24566203344361895
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.31,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.21,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]