[
  {
    "molid": "mol19586",
    "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](CCN(C)CCN(C)C(=O)CN)C[C@@H](C)C(=O)/C=C\\C(C)=C/[C@@H]1C",
    "microspecies": [
      {
        "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[NH+](C)CCN(C)C(=O)CN)C[C@@H](C)C(=O)/C=C\\C(C)=C/[C@@H]1C",
        "std_free_energy": -7.2239990234375,
        "relative_population": 0.26235146103272555
      },
      {
        "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](CCN(C)CCN(C)C(=O)C[NH3+])C[C@@H](C)C(=O)/C=C\\C(C)=C/[C@@H]1C",
        "std_free_energy": -7.492080211639404,
        "relative_population": 0.3430122796796357
      },
      {
        "id": "1_3",
        "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)CCN(C)C(=O)CN)C[C@@H](C)C(=O)/C=C\\C(C)=C/[C@@H]1C",
        "std_free_energy": -7.6322784423828125,
        "relative_population": 0.3946362592876387
      },
      {
        "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](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C(=O)C[NH3+])C[C@@H](C)C(=O)/C=C\\C(C)=C/[C@@H]1C",
        "std_free_energy": -7.641017913818359,
        "relative_population": 0.2264447449630719
      },
      {
        "id": "2_2",
        "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[NH+](C)CCN(C)C(=O)CN)C[C@@H](C)C(=O)/C=C\\C(C)=C/[C@@H]1C",
        "std_free_energy": -8.270864486694336,
        "relative_population": 0.4251098203805712
      },
      {
        "id": "2_3",
        "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](CCN(C)CCN(C)C(=O)C[NH3+])C[C@@H](C)C(=O)/C=C\\C(C)=C/[C@@H]1C",
        "std_free_energy": -8.071998596191406,
        "relative_population": 0.3484454346563568
      },
      {
        "id": "3_1",
        "charge": 3,
        "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[NH+](C)CCN(C)C(=O)C[NH3+])C[C@@H](C)C(=O)/C=C\\C(C)=C/[C@@H]1C",
        "std_free_energy": -8.420215606689453,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.95,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.31,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.1,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]