[
  {
    "molid": "mol20482",
    "smiles": "COc1cc(N2CC3CN(CCO)CC(C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(N2C[C@H]3CN(CCO)C[C@@H](C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1",
        "std_free_energy": -6.5007548332214355,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc([NH+]2C[C@H]3CN(CCO)C[C@@H](C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1",
        "std_free_energy": -5.299715042114258,
        "relative_population": 0.13030213726257212
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "COc1cc(N2C[C@@H]3C[NH+](CCO)C[C@H](C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1",
        "std_free_energy": -7.115780830383301,
        "relative_population": 0.8010486444656989
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]