[
  {
    "molid": "mol19708",
    "smiles": "O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNC2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1cc(-c2cc3c([nH]2)[C@@]2(CCNC2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1",
        "std_free_energy": -4.158324718475342,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Nc1cc(-c2cc3c([nH]2)[C@@]2(CC[NH2+]C2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1",
        "std_free_energy": -8.743380546569824,
        "relative_population": 0.9039606441125967
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(Nc1cc(-c2cc3c([nH]2)[C@@]2(CCNC2)CNC3=O)cc[nH+]1)c1cccc(OC(F)(F)F)c1",
        "std_free_energy": -6.501352787017822,
        "relative_population": 0.09603935588740337
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]