[
  {
    "molid": "mol16231",
    "smiles": "CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1",
        "std_free_energy": -3.8638923168182373,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3[NH+](C)CCCN(C)C)c2)n1",
        "std_free_energy": -7.177783489227295,
        "relative_population": 0.1312080936788951
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCC[NH+](C)C)c2)n1",
        "std_free_energy": -8.791945457458496,
        "relative_population": 0.6591469720433716
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1ncnc(-c2ccc[nH+]c2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1",
        "std_free_energy": -6.474714756011963,
        "relative_population": 0.06495637112163283
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "C[NH2+]c1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1",
        "std_free_energy": -6.676217079162598,
        "relative_population": 0.07945717157484566
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]