[
  {
    "molid": "mol20769",
    "smiles": "COc1ccc2c(c1)N(CCN(C)C)CCO2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2c(c1)N(CCN(C)C)CCO2",
        "std_free_energy": -3.3255105018615723,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2c(c1)[NH+](CCN(C)C)CCO2",
        "std_free_energy": -6.397103786468506,
        "relative_population": 0.05909499754332049
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2c(c1)N(CC[NH+](C)C)CCO2",
        "std_free_energy": -9.164799690246582,
        "relative_population": 0.9409050024566795
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]