[
  {
    "molid": "mol16719",
    "smiles": "O=C(O)C1=CCNCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])C1=CC[NH2+]CC1",
        "std_free_energy": -11.592132568359375,
        "relative_population": 0.9999591822444537
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)C1=CC[NH2+]CC1",
        "std_free_energy": -4.719615936279297,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])C1=CCNCC1",
        "std_free_energy": -4.066104412078857,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]