[
  {
    "molid": "mol19585",
    "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](CCNCC(O)CO)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](CCNC[C@H](O)CO)C[C@@H](C)C(=O)/C=C\\C(C)=C/[C@@H]1C",
        "std_free_energy": -2.3736002445220947,
        "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]([NH+](C)C)[C@H]2O)[C@@H](CCNC[C@H](O)CO)C[C@@H](C)C(=O)/C=C\\C(C)=C/[C@@H]1C",
        "std_free_energy": -7.852919101715088,
        "relative_population": 0.4037037878342037
      },
      {
        "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](N(C)C)[C@H]2O)[C@@H](CC[NH2+]C[C@H](O)CO)C[C@@H](C)C(=O)/C=C\\C(C)=C/[C@@H]1C",
        "std_free_energy": -8.242975234985352,
        "relative_population": 0.5962962121657964
      },
      {
        "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[C@H](O)CO)C[C@@H](C)C(=O)/C=C\\C(C)=C/[C@@H]1C",
        "std_free_energy": -9.556879997253418,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.55,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]