[
  {
    "molid": "mol16111",
    "smiles": "O=c1[nH]c(=O)n(C[C@@H]2C3CCC(CC3)[C@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1[nH]c(=O)n(C[C@@H]2[C@H]3CC[C@H](CC3)[C@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o1",
        "std_free_energy": -6.032509803771973,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1[nH]c(=O)n(C[C@@H]2[C@H]3CC[C@H](CC3)[C@H]2Nc2[nH+]c(-c3c[nH]c4ncc(F)cc34)ncc2F)o1",
        "std_free_energy": 2.8460967540740967,
        "relative_population": 0.1142751693001596
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=c1[nH]c(=O)n(C[C@@H]2[C@H]3CC[C@H](CC3)[C@H]2Nc2nc(-c3c[nH]c4[nH+]cc(F)cc34)ncc2F)o1",
        "std_free_energy": 1.7362921237945557,
        "relative_population": 0.34668408105271437
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=c1[nH]c(=O)n(C[C@@H]2[C@H]3CC[C@H](CC3)[C@H]2[NH2+]c2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o1",
        "std_free_energy": 2.0316457748413086,
        "relative_population": 0.2580259819193061
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=c1[nH]c(=O)n(C[C@@H]2[C@H]3CC[C@H](CC3)[C@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)[nH+]cc2F)o1",
        "std_free_energy": 1.9462988376617432,
        "relative_population": 0.28101476772781997
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]