[
  {
    "molid": "mol19718",
    "smiles": "COc1c(OCC(O)CN2CCCCC2)cc2oc3cc(OCC(O)CN4CCCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1c(OC[C@H](O)CN2CCCCC2)cc2oc3cc(OC[C@H](O)CN4CCCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": -2.092881917953491,
        "relative_population": 0.18093563960886047
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1c(OC[C@H](O)C[NH+]2CCCCC2)cc2oc3cc(OC[C@H](O)CN4CCCCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": -2.77654767036438,
        "relative_population": 0.35845643705700825
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1c(OC[C@H](O)CN2CCCCC2)cc2oc3cc(OC[C@H](O)C[NH+]4CCCCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": -3.027287721633911,
        "relative_population": 0.46060792333413136
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1c(OC[C@H](O)CN2CCCCC2)cc2oc3cc(OC[C@H](O)CN4CCCCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": 2.9788553714752197,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]