[
  {
    "molid": "mol7659",
    "smiles": "Nc1nc(-c2n[nH]c(N)n2)n[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(-c2n[nH]c(N)n2)n[nH]1",
        "std_free_energy": -6.8325700759887695,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(-c2n[nH]c(N)[nH+]2)n[nH]1",
        "std_free_energy": -0.7663286328315735,
        "relative_population": 0.46806425717010275
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(-c2nc(N)[nH][nH+]2)n[nH]1",
        "std_free_energy": 0.6119855642318726,
        "relative_population": 0.1179536075819892
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(-c2n[nH]c([NH3+])n2)n[nH]1",
        "std_free_energy": -0.6435458660125732,
        "relative_population": 0.41398213524790795
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]