[
  {
    "molid": "mol16056",
    "smiles": "CCCN(CCC)CC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCN(CCC)CC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O",
        "std_free_energy": -3.152285099029541,
        "relative_population": 0.3001145072489877
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCC[NH+](CCC)CC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O",
        "std_free_energy": -3.2391843795776367,
        "relative_population": 0.32736094621763245
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCC[NH+](CCC)CC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O",
        "std_free_energy": -3.3684239387512207,
        "relative_population": 0.37252454653337985
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC[NH+](CCC)CC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O",
        "std_free_energy": -4.577932357788086,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]