[
  {
    "molid": "mol20426",
    "smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCN)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCN)c2c1",
        "std_free_energy": -0.07502029836177826,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2nc3cc(Cl)ccc3c([NH2+]CCCCCCN)c2c1",
        "std_free_energy": -7.561028003692627,
        "relative_population": 0.22033360092889406
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCCCC[NH3+])c2c1",
        "std_free_energy": -8.671610832214355,
        "relative_population": 0.6689608874426665
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCCCCN)c2c1",
        "std_free_energy": -6.872758865356445,
        "relative_population": 0.11070551162843953
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]