[
  {
    "molid": "mol16715",
    "smiles": "O=C(O)CCC1=CCNCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])CCC1=CC[NH2+]CC1",
        "std_free_energy": -11.330265045166016,
        "relative_population": 0.9999717920124643
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)CCC1=CC[NH2+]CC1",
        "std_free_energy": -5.868929386138916,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CCC1=CCNCC1",
        "std_free_energy": -2.9983487129211426,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]