[
  {
    "molid": "mol4259",
    "smiles": "CCN(CC)c1nc(N)nc(N(CC)CC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)c1nc(N)nc(N(CC)CC)n1",
        "std_free_energy": -5.301154613494873,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)c1nc(N)nc([NH+](CC)CC)n1",
        "std_free_energy": -3.778687000274658,
        "relative_population": 0.37826026685120057
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)c1nc([NH3+])nc(N(CC)CC)n1",
        "std_free_energy": -3.163196563720703,
        "relative_population": 0.20440269818914844
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)c1nc(N)[nH+]c(N(CC)CC)n1",
        "std_free_energy": -3.2043468952178955,
        "relative_population": 0.2129893980960307
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCN(CC)c1nc(N)nc(N(CC)CC)[nH+]1",
        "std_free_energy": -3.1629271507263184,
        "relative_population": 0.2043476368636203
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.2800002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.71999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]