[
  {
    "molid": "mol19584",
    "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(C)(C)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](CCNCC(C)(C)CO)C[C@@H](C)C(=O)/C=C\\C(C)=C/[C@@H]1C",
        "std_free_energy": -1.4489836692810059,
        "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](CCNCC(C)(C)CO)C[C@@H](C)C(=O)/C=C\\C(C)=C/[C@@H]1C",
        "std_free_energy": -7.7171783447265625,
        "relative_population": 0.41043893409245313
      },
      {
        "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+]CC(C)(C)CO)C[C@@H](C)C(=O)/C=C\\C(C)=C/[C@@H]1C",
        "std_free_energy": -8.079329490661621,
        "relative_population": 0.5895610659075469
      },
      {
        "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+]CC(C)(C)CO)C[C@@H](C)C(=O)/C=C\\C(C)=C/[C@@H]1C",
        "std_free_energy": -9.56143569946289,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.53,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]