[
  {
    "molid": "mol4268",
    "smiles": "CCN(CC)c1nc(N)nc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)c1nc(N)nc(N)n1",
        "std_free_energy": -6.281034469604492,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)c1nc(N)nc(N)n1",
        "std_free_energy": -3.3338637351989746,
        "relative_population": 0.4096633136067899
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)c1nc(N)nc([NH3+])n1",
        "std_free_energy": -2.845128297805786,
        "relative_population": 0.25128812737889394
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)c1nc(N)[nH+]c(N)n1",
        "std_free_energy": -2.4871225357055664,
        "relative_population": 0.17566775170128798
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCN(CC)c1nc(N)nc(N)[nH+]1",
        "std_free_energy": -2.41461181640625,
        "relative_population": 0.16338080731302815
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.6100001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.38000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]