[
  {
    "molid": "mol2927",
    "smiles": "Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1",
        "std_free_energy": -6.108420372009277,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(C#Cc2cc[nH+]c(Cl)c2)c(C)n1-c1ccc(F)cc1",
        "std_free_energy": -0.9034349322319031,
        "relative_population": 0.0930573173668422
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]c(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1",
        "std_free_energy": -3.1802985668182373,
        "relative_population": 0.9069426826331577
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]