[
  {
    "molid": "mol20483",
    "smiles": "COc1cc(N2CC3COCC(C2)N3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(N2C[C@H]3COC[C@@H](C2)N3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1",
        "std_free_energy": -5.924495697021484,
        "relative_population": 1.0
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "COc1cc(N2C[C@H]3COC[C@@H](C2)[NH2+]3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1",
        "std_free_energy": -7.466970443725586,
        "relative_population": 0.9073644546992218
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]