[
  {
    "molid": "mol16571",
    "smiles": "Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1",
        "std_free_energy": -5.796727180480957,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Fc1ccc(C(c2ccc(F)cc2)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1",
        "std_free_energy": -7.838566303253174,
        "relative_population": 0.5824074306852278
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Fc1ccc(C(c2ccc(F)cc2)[NH+]2CCN(C/C=C/c3ccccc3)CC2)cc1",
        "std_free_energy": -7.505902290344238,
        "relative_population": 0.4175925693147722
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]