[
  {
    "molid": "mol7954",
    "smiles": "Nc1nc2c(s1)CCCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc2c(s1)CCCC2",
        "std_free_energy": -4.819774150848389,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1[nH+]c2c(s1)CCCC2",
        "std_free_energy": -3.2008121013641357,
        "relative_population": 0.4198905678738671
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1nc2c(s1)CCCC2",
        "std_free_energy": -3.5240347385406494,
        "relative_population": 0.580109432126133
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]