[
  {
    "molid": "mol4897",
    "smiles": "Cn1cnc2ncncc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc2ncncc21",
        "std_free_energy": -7.627418041229248,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c[nH+]c2ncncc21",
        "std_free_energy": 3.3602852821350098,
        "relative_population": 0.24365367130246396
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cnc2nc[nH+]cc21",
        "std_free_energy": 3.0130016803741455,
        "relative_population": 0.3448230679201419
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1cnc2[nH+]cncc21",
        "std_free_energy": 2.836167573928833,
        "relative_population": 0.41152326077739426
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]