[
  {
    "molid": "mol20044",
    "smiles": "CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCCO)c(N)n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCCO)c(N)n2)cc1",
        "std_free_energy": -5.372006416320801,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCCO)c(N)[nH+]2)cc1",
        "std_free_energy": -4.541764259338379,
        "relative_population": 0.5735266048263395
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCCO)c([NH3+])n2)cc1",
        "std_free_energy": -3.425075054168701,
        "relative_population": 0.18775071907652324
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc([NH2+]CCCO)c(N)n2)cc1",
        "std_free_energy": -3.665262460708618,
        "relative_population": 0.23872267609713713
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]