[
  {
    "molid": "mol20562",
    "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CCOC(N)=N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CCOC(N)=N1",
        "std_free_energy": -4.836153984069824,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CCOC(N)=[NH+]1",
        "std_free_energy": -7.812036037445068,
        "relative_population": 0.8861358449441867
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(C#N)c[nH+]3)ccc2F)CCOC(N)=N1",
        "std_free_energy": -5.760171890258789,
        "relative_population": 0.11386415505581328
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]