[
  {
    "molid": "mol18249",
    "smiles": "O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2CNC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2CNC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1",
        "std_free_energy": -3.3663620948791504,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2CNC[C@H]1[NH2+]2)N(Cc1cccc(Cl)c1Cl)C1CC1",
        "std_free_energy": -7.1472673416137695,
        "relative_population": 0.3163047104804163
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2C[NH2+]C[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1",
        "std_free_energy": -7.918073654174805,
        "relative_population": 0.6836952895195837
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]