[
  {
    "molid": "mol19185",
    "smiles": "CC(C)N1CCC(Nc2ccc3[nH]c(C(=O)N4CCOCC4)cc3c2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)N1CCC(Nc2ccc3[nH]c(C(=O)N4CCOCC4)cc3c2)CC1",
        "std_free_energy": -2.88046932220459,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[NH+]1CCC(Nc2ccc3[nH]c(C(=O)N4CCOCC4)cc3c2)CC1",
        "std_free_energy": -9.313627243041992,
        "relative_population": 0.827895358045854
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)N1CCC([NH2+]c2ccc3[nH]c(C(=O)N4CCOCC4)cc3c2)CC1",
        "std_free_energy": -7.742843151092529,
        "relative_population": 0.172104641954146
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]