[
  {
    "molid": "mol18539",
    "smiles": "C[C@@H]1CN(Cc2ccccc2)c2cncc(F)c2[C@H](C)N1C(=O)NCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1CN(Cc2ccccc2)c2cncc(F)c2[C@H](C)N1C(=O)NCc1ccccc1",
        "std_free_energy": -7.181849956512451,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]1CN(Cc2ccccc2)c2c[nH+]cc(F)c2[C@H](C)N1C(=O)NCc1ccccc1",
        "std_free_energy": -0.4169061481952667,
        "relative_population": 0.4136138641732224
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H]1C[NH+](Cc2ccccc2)c2cncc(F)c2[C@H](C)N1C(=O)NCc1ccccc1",
        "std_free_energy": -0.7659518122673035,
        "relative_population": 0.5863861358267776
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]