[
  {
    "molid": "mol20481",
    "smiles": "COc1cc(N2CC3CNCC(C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(N2C[C@H]3CNC[C@@H](C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1",
        "std_free_energy": -5.455907821655273,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(N2C[C@H]3C[NH2+]C[C@@H](C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1",
        "std_free_energy": -7.938432216644287,
        "relative_population": 0.7200685675102045
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc([NH+]2C[C@H]3CNC[C@@H](C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1",
        "std_free_energy": -6.321962356567383,
        "relative_population": 0.14300456889324464
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1cc(N2C[C@H]3CNC[C@@H](C2)O3)ccc1Nc1ncc(Cl)c(-c2c[nH+]c3ccccn23)n1",
        "std_free_energy": -5.33786678314209,
        "relative_population": 0.05345183706293419
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]