[
  {
    "molid": "mol19598",
    "smiles": "CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNC2C(O)CCCC2O)C[C@@H](C)C(=O)/C=C\\C(C)=C/[C@@H]1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN[C@H]2[C@H](O)CCC[C@@H]2O)C[C@@H](C)C(=O)/C=C\\C(C)=C/[C@@H]1C",
        "std_free_energy": -3.626527786254883,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH2+][C@H]2[C@H](O)CCC[C@@H]2O)C[C@@H](C)C(=O)/C=C\\C(C)=C/[C@@H]1C",
        "std_free_energy": -8.100737571716309,
        "relative_population": 0.5497009322540898
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN[C@H]2[C@H](O)CCC[C@@H]2O)C[C@@H](C)C(=O)/C=C\\C(C)=C/[C@@H]1C",
        "std_free_energy": -7.901275157928467,
        "relative_population": 0.4502990677459103
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH2+][C@H]2[C@H](O)CCC[C@@H]2O)C[C@@H](C)C(=O)/C=C\\C(C)=C/[C@@H]1C",
        "std_free_energy": -9.05349349975586,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.56,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]