[
  {
    "molid": "mol14972",
    "smiles": "CCCCNc1nnc(-c2ccccc2)cc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCNc1nnc(-c2ccccc2)cc1C",
        "std_free_energy": -4.991620063781738,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCNc1n[nH+]c(-c2ccccc2)cc1C",
        "std_free_energy": -2.3586320877075195,
        "relative_population": 0.3055209898591551
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCNc1[nH+]nc(-c2ccccc2)cc1C",
        "std_free_energy": -2.600597858428955,
        "relative_population": 0.3891575418561622
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCC[NH2+]c1nnc(-c2ccccc2)cc1C",
        "std_free_energy": -2.3579788208007812,
        "relative_population": 0.30532146828468276
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.0999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]