[
  {
    "molid": "mol20885",
    "smiles": "Cc1cc2c(c(-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c1)C(Nc1ccc(C3CCN(C(=O)C4CC4)CC3)cc1C)CC2",
    "microspecies": [
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1cc2c(c(-c3cccc(-n4[nH+]cc(C(=O)O)c4C(F)(F)F)[nH+]3)c1)[C@H](Nc1ccc(C3CCN(C(=O)C4CC4)CC3)cc1C)CC2",
        "std_free_energy": 18.485164642333984,
        "relative_population": 0.06378864861748212
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1cc2c(c(-c3cccc(-n4[nH+]cc(C(=O)O)c4C(F)(F)F)n3)c1)[C@H]([NH2+]c1ccc(C3CCN(C(=O)C4CC4)CC3)cc1C)CC2",
        "std_free_energy": 17.09874725341797,
        "relative_population": 0.2551859875084259
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "Cc1cc2c(c(-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)[nH+]3)c1)[C@H]([NH2+]c1ccc(C3CCN(C(=O)C4CC4)CC3)cc1C)CC2",
        "std_free_energy": 16.146066665649414,
        "relative_population": 0.6616079962384607
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "Cc1cc2c(c(-c3cccc(-n4[nH+]cc(C(=O)O)c4C(F)(F)F)[nH+]3)c1)[C@H]([NH2+]c1ccc(C3CCN(C(=O)C4CC4)CC3)cc1C)CC2",
        "std_free_energy": 20.400121688842773,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.1,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]