[
  {
    "molid": "mol2936",
    "smiles": "Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(NC2CCCCCC2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(NC2CCCCCC2)n1",
        "std_free_energy": -5.639716148376465,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(NC2CCCCCC2)[nH+]1",
        "std_free_energy": -2.034437656402588,
        "relative_population": 0.2078805025488435
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ncc(-c2ccc(C(F)(F)F)cc2)c([NH2+]C2CCCCCC2)n1",
        "std_free_energy": -2.5600457191467285,
        "relative_population": 0.3516271813357861
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc(NC2CCCCCC2)c(-c2ccc(C(F)(F)F)cc2)c[nH+]1",
        "std_free_energy": -2.785367250442505,
        "relative_population": 0.4404923161153705
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]