[
  {
    "molid": "mol36238",
    "smiles": "Cc1ccccc1C(=NCCCN(C)C)c1cccc(C(F)(F)F)c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccccc1C(=NCCC[NH+](C)C)c1cccc(C(F)(F)F)c1",
        "std_free_energy": -8.254761695861816,
        "relative_population": 0.902970283717733
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccccc1C(=[NH+]CCCN(C)C)c1cccc(C(F)(F)F)c1",
        "std_free_energy": -6.024089336395264,
        "relative_population": 0.09702971628226706
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1cccc(C(F)(F)F)c1",
        "std_free_energy": -0.7543776035308838,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.38000011444092,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]