[
  {
    "molid": "mol8137",
    "smiles": "CCN(CC)c1ncc2nccnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)c1ncc2nccnc2n1",
        "std_free_energy": -7.168155193328857,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)c1ncc2nccnc2[nH+]1",
        "std_free_energy": -2.2293500900268555,
        "relative_population": 0.17860421703373527
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)c1ncc2[nH+]ccnc2n1",
        "std_free_energy": -1.2802248001098633,
        "relative_population": 0.06913402347620635
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH+](CC)c1ncc2nccnc2n1",
        "std_free_energy": -3.1779706478118896,
        "relative_population": 0.461182036224678
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCN(CC)c1nc2nccnc2c[nH+]1",
        "std_free_energy": -2.16550612449646,
        "relative_population": 0.1675577912663653
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCN(CC)c1ncc2ncc[nH+]c2n1",
        "std_free_energy": -1.8605965375900269,
        "relative_population": 0.12352193199901508
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]