[
  {
    "molid": "mol17883",
    "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccncc12)C(=O)C1CC1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)[O-])c2cc[nH+]cc12)C(=O)C1CC1",
        "std_free_energy": -8.817666053771973,
        "relative_population": 0.9959756559375335
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2cc[nH+]cc12)C(=O)C1CC1",
        "std_free_energy": -0.4907984137535095,
        "relative_population": 1.0
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2cc[nH+]cc12)C(=[OH+])C1CC1",
        "std_free_energy": 9.282333374023438,
        "relative_population": 0.9999376371912017
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)[O-])c2ccncc12)C(=O)C1CC1",
        "std_free_energy": -8.349573135375977,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]