[
  {
    "molid": "mol4712",
    "smiles": "Cn1ccnc2c(N)nc(=N)nc1-2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1ccnc2c(N)nc(=N)nc1-2",
        "std_free_energy": -6.127505302429199,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1ccnc2c(N)nc(=N)[nH+]c1-2",
        "std_free_energy": -3.8553686141967773,
        "relative_population": 0.2711537998172113
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1ccnc2c([NH3+])nc(=N)nc1-2",
        "std_free_energy": -3.747889518737793,
        "relative_population": 0.2435219522505921
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1cc[nH+]c2c(N)nc(=N)nc1-2",
        "std_free_energy": -2.7126760482788086,
        "relative_population": 0.08648695739253608
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1ccnc2c(N)nc(=[NH2+])nc1-2",
        "std_free_energy": -3.4800631999969482,
        "relative_population": 0.18630419088250932
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cn1ccnc2c(N)[nH+]c(=N)nc1-2",
        "std_free_energy": -3.6117801666259766,
        "relative_population": 0.21253309965715117
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]