[
  {
    "molid": "mol2955",
    "smiles": "N#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1",
        "std_free_energy": -8.19163703918457,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccc2[nH]cc(-c3cc[nH+]c(N)n3)c2c1",
        "std_free_energy": -0.6438167095184326,
        "relative_population": 0.37602648452904275
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1ccc2[nH]cc(-c3ccnc([NH3+])n3)c2c1",
        "std_free_energy": -0.4422423243522644,
        "relative_population": 0.30738013098730754
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N#Cc1ccc2[nH]cc(-c3ccnc(N)[nH+]3)c2c1",
        "std_free_energy": -0.4717753827571869,
        "relative_population": 0.31659338448364976
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]