[
  {
    "molid": "mol16716",
    "smiles": "Oc1cc(C2CCNCC2)no1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[O-]c1cc(C2CC[NH2+]CC2)no1",
        "std_free_energy": -11.598806381225586,
        "relative_population": 0.9999446451275719
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1cc(C2CC[NH2+]CC2)no1",
        "std_free_energy": -4.814684867858887,
        "relative_population": 0.9636862841014013
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1cc(C2CCNCC2)no1",
        "std_free_energy": -3.4169721603393555,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]