[
  {
    "molid": "mol16714",
    "smiles": "Oc1cc(C2CCNCC2)sn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-]c1cc(C2CC[NH2+]CC2)sn1",
        "std_free_energy": -6.616607666015625,
        "relative_population": 0.9927780271962819
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1cc(C2CC[NH2+]CC2)sn1",
        "std_free_energy": -7.50036096572876,
        "relative_population": 0.9921762236039182
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1cc(C2CCNCC2)sn1",
        "std_free_energy": 2.5493998527526855,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]