[
  {
    "molid": "mol2842",
    "smiles": "COc1cc(C(C)O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc([C@@H](C)O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1",
        "std_free_energy": -3.475058078765869,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc([C@@H](C)O)ccc1OCCC[NH+]1CCC(c2noc3cc(F)ccc23)CC1",
        "std_free_energy": -8.85859489440918,
        "relative_population": 0.9954926620700203
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]