[
  {
    "molid": "mol18995",
    "smiles": "CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCC(F)(F)F)C(=O)C(C)(c1cc(F)cc(F)c1)O2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCC(F)(F)F)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2",
        "std_free_energy": -5.470019340515137,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCC(F)(F)F)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2",
        "std_free_energy": -5.069924831390381,
        "relative_population": 0.5447849829209452
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1nc(N)nc([NH3+])c1-c1ccc2c(c1)N(CCCC(F)(F)F)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2",
        "std_free_energy": -3.804535388946533,
        "relative_population": 0.1536998612209717
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCc1nc([NH3+])nc(N)c1-c1ccc2c(c1)N(CCCC(F)(F)F)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2",
        "std_free_energy": -4.064844131469727,
        "relative_population": 0.19939952794461563
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCc1nc(N)[nH+]c(N)c1-c1ccc2c(c1)N(CCCC(F)(F)F)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2",
        "std_free_energy": -3.395639419555664,
        "relative_population": 0.10211562791346741
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]