[
  {
    "molid": "mol20042",
    "smiles": "CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(OCCCO)c(N)n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(OCCCO)c(N)n2)cc1",
        "std_free_energy": -5.386963844299316,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(OCCCO)c([NH3+])n2)cc1",
        "std_free_energy": -3.4813125133514404,
        "relative_population": 0.3288080872970186
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(OCCCO)c(N)[nH+]2)cc1",
        "std_free_energy": -4.1948933601379395,
        "relative_population": 0.6711919127029815
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]