[
  {
    "molid": "mol2841",
    "smiles": "COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1",
        "std_free_energy": -3.9034342765808105,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(C(C)=O)ccc1OCCC[NH+]1CCC(c2noc3cc(F)ccc23)CC1",
        "std_free_energy": -7.934375286102295,
        "relative_population": 0.9981681860362117
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]