[
  {
    "molid": "mol2862",
    "smiles": "COc1ccc(OC)c(S(=O)(=O)N2CCC(CN3CCN(Cc4ccc(F)cc4)CC3)CC2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(OC)c(S(=O)(=O)N2CCC(CN3CCN(Cc4ccc(F)cc4)CC3)CC2)c1",
        "std_free_energy": -5.117344856262207,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(OC)c(S(=O)(=O)N2CCC(CN3CC[NH+](Cc4ccc(F)cc4)CC3)CC2)c1",
        "std_free_energy": -7.533039093017578,
        "relative_population": 0.38240093511195994
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(OC)c(S(=O)(=O)N2CCC(C[NH+]3CCN(Cc4ccc(F)cc4)CC3)CC2)c1",
        "std_free_energy": -8.009552001953125,
        "relative_population": 0.6158371338570295
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]