[
  {
    "molid": "mol19720",
    "smiles": "COc1c(OCC(O)CN)cc2oc3cc(OCC(O)CN)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)CN)cc2oc3cc(OC[C@@H](O)CN)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": -1.8465838432312012,
        "relative_population": 0.15042259061189997
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1c(OC[C@H](O)C[NH3+])cc2oc3cc(OC[C@@H](O)CN)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": -2.9732589721679688,
        "relative_population": 0.4641109930174498
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1c(OC[C@H](O)CN)cc2oc3cc(OC[C@@H](O)C[NH3+])c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": -2.7875893115997314,
        "relative_population": 0.38546641637065027
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1c(OC[C@H](O)CN)cc2oc3cc(OC[C@@H](O)CN)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": 3.7882230281829834,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]