[
  {
    "molid": "mol13795",
    "smiles": "C1CCC(NC2CCCCO2)OC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1CC[C@H](N[C@H]2CCCCO2)OC1",
        "std_free_energy": -3.806335687637329,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1CC[C@H]([NH2+][C@H]2CCCCO2)OC1",
        "std_free_energy": -7.171310901641846,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.1000004,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.10000038146973,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]