[
  {
    "molid": "mol18817",
    "smiles": "O=C(/C=N/O)c1cnc(OCC2CCN(Cc3ccccc3)CC2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(/C=N/O)c1cnc(OCC2CCN(Cc3ccccc3)CC2)nc1",
        "std_free_energy": -3.881913423538208,
        "relative_population": 0.3069605056913119
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(/C=N/[O-])c1cnc(OCC2CC[NH+](Cc3ccccc3)CC2)nc1",
        "std_free_energy": -4.68736457824707,
        "relative_population": 0.6868873109063368
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(/C=N/O)c1cnc(OCC2CC[NH+](Cc3ccccc3)CC2)nc1",
        "std_free_energy": -8.347871780395508,
        "relative_population": 0.9786014151966397
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]