[
  {
    "molid": "mol2956",
    "smiles": "N#Cc1ccc2ccn(-c3ccnc(N)n3)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc2ccn(-c3ccnc(N)n3)c2c1",
        "std_free_energy": -7.242964267730713,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccc2ccn(-c3ccnc(N)[nH+]3)c2c1",
        "std_free_energy": -1.4836843013763428,
        "relative_population": 0.21393188911322902
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1ccc2ccn(-c3ccnc([NH3+])n3)c2c1",
        "std_free_energy": -2.1035122871398926,
        "relative_population": 0.39761558629342597
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N#Cc1ccc2ccn(-c3cc[nH+]c(N)n3)c2c1",
        "std_free_energy": -2.08019757270813,
        "relative_population": 0.38845252459334495
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]