[
  {
    "molid": "mol20436",
    "smiles": "NC1=Nc2cc(CCCNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@]12F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=Nc2cc(CCCNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@]12F",
        "std_free_energy": -2.2833750247955322,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=[NH+]c2cc(CCCNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@]12F",
        "std_free_energy": -6.782567977905273,
        "relative_population": 0.15774941166237652
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=Nc2cc(CCC[NH2+]Cc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@]12F",
        "std_free_energy": -8.457637786865234,
        "relative_population": 0.8422505883376235
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]