[
  {
    "molid": "mol13677",
    "smiles": "C1CNCCNCCN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1CNCCNCCN1",
        "std_free_energy": 0.5330153703689575,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1CNCC[NH2+]CCN1",
        "std_free_energy": -8.805192947387695,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C1C[NH2+]CC[NH2+]CCN1",
        "std_free_energy": -9.263947486877441,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.97,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.96999979019165,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]