[
  {
    "molid": "mol14395",
    "smiles": "CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCCn1ccnc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCC)CCCn1ccnc1",
        "std_free_energy": -8.473546981811523,
        "relative_population": 0.9433826808286626
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCCn1cc[nH+]c1",
        "std_free_energy": -5.6603899002075195,
        "relative_population": 0.056617319171337374
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCC)CCCn1cc[nH+]c1",
        "std_free_energy": -3.325047254562378,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.4000001,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.40000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]