[
  {
    "molid": "mol18203",
    "smiles": "O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCN(c2ncccn2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCN(c2ncccn2)CC1",
        "std_free_energy": -7.508126258850098,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CC[NH+](c2ncccn2)CC1",
        "std_free_energy": -0.8129019141197205,
        "relative_population": 0.702683779142532
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCN(c2nccc[nH+]2)CC1",
        "std_free_energy": 0.047208771109580994,
        "relative_population": 0.2973162208574679
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]