[
  {
    "molid": "mol4275",
    "smiles": "NC(=Nc1ccccc1)Nc1nc(N)nc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=Nc1ccccc1)Nc1nc(N)nc(N)n1",
        "std_free_energy": -4.7877044677734375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=Nc1ccccc1)Nc1nc(N)nc([NH3+])n1",
        "std_free_energy": -6.19296932220459,
        "relative_population": 0.19796577363302392
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=Nc1ccccc1)Nc1nc(N)[nH+]c(N)n1",
        "std_free_energy": -5.446506500244141,
        "relative_population": 0.09384376578162233
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC(=Nc1ccccc1)Nc1nc(N)nc(N)[nH+]1",
        "std_free_energy": -5.754158973693848,
        "relative_population": 0.12764893580105807
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NC(Nc1nc(N)nc(N)n1)=[NH+]c1ccccc1",
        "std_free_energy": -7.268836498260498,
        "relative_population": 0.5805415247842958
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.1999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]