[
  {
    "molid": "mol20288",
    "smiles": "COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC(c1cccc(C(C)(C)C)c1)C(F)(F)F)Cc1cccc(c1)OCCCCN2",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](c1cccc(C(C)(C)C)c1)C(F)(F)F)Cc1cccc(c1)OCCCCN2",
        "std_free_energy": -5.516176223754883,
        "relative_population": 0.960962673966218
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](c1cccc(C(C)(C)C)c1)C(F)(F)F)Cc1cccc(c1)OCCCC[NH2+]2",
        "std_free_energy": 1.4815961122512817,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]