[
  {
    "molid": "mol16247",
    "smiles": "C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]1C[C@H](N)C[C@H](c2cc[nH+]cc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1",
        "std_free_energy": -6.683838844299316,
        "relative_population": 0.07884434724504087
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H]1C[C@H]([NH3+])C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1",
        "std_free_energy": -9.1189603805542,
        "relative_population": 0.900182172845085
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[C@@H]1C[C@H]([NH3+])C[C@H](c2cc[nH+]cc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1",
        "std_free_energy": -2.4199135303497314,
        "relative_population": 0.8588023047671356
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[C@@H]1C[C@H]([NH3+])C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)[nH+]2)C1",
        "std_free_energy": -0.6129951477050781,
        "relative_population": 0.1409803285848845
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]