[
  {
    "molid": "mol4742",
    "smiles": "Cc1nc2nc(N)nc(C)c2nc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2nc(N)nc(C)c2nc1C",
        "std_free_energy": -7.438695907592773,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2nc([NH3+])nc(C)c2nc1C",
        "std_free_energy": -1.5507606267929077,
        "relative_population": 0.19773887336390006
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2c(C)nc(N)nc2[nH+]c1C",
        "std_free_energy": -1.643666386604309,
        "relative_population": 0.21699039691237287
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2nc(N)nc(C)c2[nH+]c1C",
        "std_free_energy": -1.6502965688705444,
        "relative_population": 0.21843386272683676
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc2nc(N)[nH+]c(C)c2nc1C",
        "std_free_energy": -1.6808052062988281,
        "relative_population": 0.22520068058474485
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1nc2[nH+]c(N)nc(C)c2nc1C",
        "std_free_energy": -1.217074990272522,
        "relative_population": 0.14163618641214537
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]