[
  {
    "molid": "mol7592",
    "smiles": "CCN(CC)c1nnc(-c2ccccc2)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)c1nnc(-c2ccccc2)s1",
        "std_free_energy": -6.722515106201172,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)c1n[nH+]c(-c2ccccc2)s1",
        "std_free_energy": 2.2198944091796875,
        "relative_population": 0.31668087633798625
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)c1[nH+]nc(-c2ccccc2)s1",
        "std_free_energy": 2.2005836963653564,
        "relative_population": 0.32285563743246004
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH+](CC)c1nnc(-c2ccccc2)s1",
        "std_free_energy": 2.0903983116149902,
        "relative_population": 0.36046348622955354
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.0899999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]