[
  {
    "molid": "mol16016",
    "smiles": "NC1CCNCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1CCNCC1",
        "std_free_energy": 1.3284592628479004,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]C1CCNCC1",
        "std_free_energy": -7.670474529266357,
        "relative_population": 0.3639138506775214
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1CC[NH2+]CC1",
        "std_free_energy": -8.228891372680664,
        "relative_population": 0.6360861493224786
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]C1CC[NH2+]CC1",
        "std_free_energy": -12.478630065917969,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.10000038146973,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]