[
  {
    "molid": "mol35474",
    "smiles": "Cc1cc(-c2ccccc2)nnc1NCCN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(-c2ccccc2)nnc1NCCN",
        "std_free_energy": -3.0363731384277344,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(-c2ccccc2)[nH+]nc1NCCN",
        "std_free_energy": -6.284521102905273,
        "relative_population": 0.0698960563465415
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(-c2ccccc2)nnc1[NH2+]CCN",
        "std_free_energy": -6.693652629852295,
        "relative_population": 0.10522919239842397
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(-c2ccccc2)nnc1NCC[NH3+]",
        "std_free_energy": -8.679439544677734,
        "relative_population": 0.766571266814121
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cc(-c2ccccc2)n[nH+]c1NCCN",
        "std_free_energy": -6.103173732757568,
        "relative_population": 0.05830348444091349
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.48999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]