[
  {
    "molid": "mol20425",
    "smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCCN)c2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2nc3cc(Cl)ccc3c([NH2+]CCCCN)c2c1",
        "std_free_energy": -7.479299545288086,
        "relative_population": 0.2337065748543281
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCC[NH3+])c2c1",
        "std_free_energy": -8.485084533691406,
        "relative_population": 0.6389660756951963
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCCN)c2c1",
        "std_free_energy": -6.871994495391846,
        "relative_population": 0.12732734945047566
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1ccc2nc3cc(Cl)ccc3c([NH2+]CCCC[NH3+])c2c1",
        "std_free_energy": -9.262184143066406,
        "relative_population": 0.17301199216543237
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCC[NH3+])c2c1",
        "std_free_energy": -10.826613426208496,
        "relative_population": 0.8269880078336072
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]