[
  {
    "molid": "mol2614",
    "smiles": "Cc1cn(-c2ccc(N3CC(Cn4cc(C)nn4)OC3=O)cc2F)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cn(-c2ccc(N3C[C@H](Cn4cc(C)nn4)OC3=O)cc2F)cn1",
        "std_free_energy": -5.889834880828857,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cn(C[C@H]2CN(c3ccc(-n4c[nH+]c(C)c4)c(F)c3)C(=O)O2)nn1",
        "std_free_energy": -4.210450172424316,
        "relative_population": 0.9144357509337174
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      }
    ]
  }
]