[
  {
    "molid": "mol4272",
    "smiles": "N=C(N)Nc1nc(N)nc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(N)Nc1nc(N)nc(N)n1",
        "std_free_energy": -3.305697441101074,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=C(N)Nc1nc(N)nc([NH3+])n1",
        "std_free_energy": -8.259037017822266,
        "relative_population": 0.20005110124667622
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N=C(N)Nc1nc(N)nc(N)[nH+]1",
        "std_free_energy": -8.047941207885742,
        "relative_population": 0.1619806737390519
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N=C(N)Nc1nc(N)[nH+]c(N)n1",
        "std_free_energy": -7.775162220001221,
        "relative_population": 0.12330957241613662
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NC(=[NH2+])Nc1nc(N)nc(N)n1",
        "std_free_energy": -9.203968048095703,
        "relative_population": 0.5146586525981354
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.3999996,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]