[
  {
    "molid": "mol19157",
    "smiles": "CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(CC(C)(C)O)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(CC(C)(C)O)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O",
        "std_free_energy": -3.428340196609497,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5C[NH+](C6CN(CC(C)(C)O)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O",
        "std_free_energy": -6.281346321105957,
        "relative_population": 0.110254203111824
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6C[NH+](CC(C)(C)O)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O",
        "std_free_energy": -8.36949348449707,
        "relative_population": 0.8897457968881759
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]