[
  {
    "molid": "mol17217",
    "smiles": "CN(C)CCN=C(O)c1cccc2cc3ccccc3nc12",
    "microspecies": [
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH+](C)CCN=C(O)c1cccc2cc3ccccc3nc12",
        "std_free_energy": -8.287622451782227,
        "relative_population": 0.8857157025891418
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CC[NH+]=C(O)c1cccc2cc3ccccc3nc12",
        "std_free_energy": 0.2452201545238495,
        "relative_population": 0.18523317965710048
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CCN=C(O)c1cccc2cc3ccccc3[nH+]c12",
        "std_free_energy": -1.2351027727127075,
        "relative_population": 0.813982111093977
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.54,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.24,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.53999996185303,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]