[
  {
    "molid": "mol14082",
    "smiles": "CN(C)CCNCCN(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCNCCN(C)C",
        "std_free_energy": -1.2098808288574219,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CC[NH2+]CCN(C)C",
        "std_free_energy": -7.52242374420166,
        "relative_population": 0.40268718481772614
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCNCC[NH+](C)C",
        "std_free_energy": -7.9167046546936035,
        "relative_population": 0.5973128151822739
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CCNCC[NH+](C)C",
        "std_free_energy": -14.017610549926758,
        "relative_population": 0.9979692409827385
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C[NH+](C)CC[NH2+]CC[NH+](C)C",
        "std_free_energy": -7.928534507751465,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.5900002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.84,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Datawarrior"
      }
    ]
  }
]