[
  {
    "molid": "mol18193",
    "smiles": "O=C(Nc1cccc(OCc2ccc3c(c2)OCO3)c1)C1CCN(c2ccncc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1cccc(OCc2ccc3c(c2)OCO3)c1)C1CCN(c2ccncc2)CC1",
        "std_free_energy": -4.596523284912109,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Nc1cccc(OCc2ccc3c(c2)OCO3)c1)C1CC[NH+](c2ccncc2)CC1",
        "std_free_energy": -7.8412909507751465,
        "relative_population": 0.36364192148409097
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(Nc1cccc(OCc2ccc3c(c2)OCO3)c1)C1CCN(c2cc[nH+]cc2)CC1",
        "std_free_energy": -8.400882720947266,
        "relative_population": 0.6363580785159091
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]