[
  {
    "molid": "mol12774",
    "smiles": "C1CCN(C2CCNCC2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1CCN(C2CCNCC2)CC1",
        "std_free_energy": 1.294289469718933,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1CC[NH+](C2CCNCC2)CC1",
        "std_free_energy": -7.892001152038574,
        "relative_population": 0.5069638755630099
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C1CCN(C2CC[NH2+]CC2)CC1",
        "std_free_energy": -7.8641438484191895,
        "relative_population": 0.4930361244369901
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C1CC[NH+](C2CC[NH2+]CC2)CC1",
        "std_free_energy": -11.803252220153809,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.97,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.96999979019165,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]