[
  {
    "molid": "mol18968",
    "smiles": "COc1cc(OC2CCN(C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(OC2CCN(C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1",
        "std_free_energy": -3.5219435691833496,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(OC2CCN(C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)[nH+]cnc2c1",
        "std_free_energy": -5.701520919799805,
        "relative_population": 0.0741226385463872
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(OC2CCN(C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)nc[nH+]c2c1",
        "std_free_energy": -5.622458457946777,
        "relative_population": 0.06848799930112247
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(OC2CCN(C)CC2)c2c([NH2+]c3c(Cl)ccc4c3OCO4)ncnc2c1",
        "std_free_energy": -6.2406158447265625,
        "relative_population": 0.12707988748523186
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc(OC2CC[NH+](C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1",
        "std_free_energy": -7.9892683029174805,
        "relative_population": 0.7303094746672585
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]