[
  {
    "molid": "mol4778",
    "smiles": "Cc1nc2cnc(=N)nc-2n(C)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2cnc(=N)nc-2n(C)c1C",
        "std_free_energy": -6.3474016189575195,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]c2cnc(=N)nc-2n(C)c1C",
        "std_free_energy": -2.054042339324951,
        "relative_population": 0.2428745671602787
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2cnc(=[NH2+])nc-2n(C)c1C",
        "std_free_energy": -1.970550298690796,
        "relative_population": 0.2234199277837402
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2cnc(=N)[nH+]c-2n(C)c1C",
        "std_free_energy": -2.4101669788360596,
        "relative_population": 0.34677278425617636
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc2c[nH+]c(=N)nc-2n(C)c1C",
        "std_free_energy": -1.7922459840774536,
        "relative_population": 0.18693272079980466
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]