[
  {
    "molid": "mol4715",
    "smiles": "Cn1c(N)nc2nccnc2c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(N)nc2nccnc2c1=O",
        "std_free_energy": -7.818887710571289,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c([NH3+])nc2nccnc2c1=O",
        "std_free_energy": 1.2467402219772339,
        "relative_population": 0.21992412353531446
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(N)nc2[nH+]ccnc2c1=O",
        "std_free_energy": 1.3226717710494995,
        "relative_population": 0.2038431946841398
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c(N)[nH+]c2nccnc2c1=O",
        "std_free_energy": 0.6558989882469177,
        "relative_population": 0.39707446309575284
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1c(N)nc2ncc[nH+]c2c1=O",
        "std_free_energy": 1.4517534971237183,
        "relative_population": 0.17915821868479287
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]