[
  {
    "molid": "mol382",
    "smiles": "Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2",
        "std_free_energy": -4.083710670471191,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1ccc2c(c1)N=C(N1CC[NH2+]CC1)c1ccccc1N2",
        "std_free_energy": -8.744229316711426,
        "relative_population": 0.7279008025602396
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1ccc2c(c1)[NH+]=C(N1CCNCC1)c1ccccc1N2",
        "std_free_energy": -7.373045444488525,
        "relative_population": 0.1847458148394686
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1[NH2+]2",
        "std_free_energy": -6.624026298522949,
        "relative_population": 0.08735338260029192
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]