[
  {
    "molid": "mol18971",
    "smiles": "CC(C)Oc1cc(OCCN2CCOCC2)cc2ncnc(Nc3c(Cl)ccc4c3OCO4)c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)Oc1cc(OCCN2CCOCC2)cc2ncnc(Nc3c(Cl)ccc4c3OCO4)c12",
        "std_free_energy": -5.688658714294434,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)Oc1cc(OCCN2CCOCC2)cc2[nH+]cnc(Nc3c(Cl)ccc4c3OCO4)c12",
        "std_free_energy": -3.238389253616333,
        "relative_population": 0.05826979094535595
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)Oc1cc(OCC[NH+]2CCOCC2)cc2ncnc(Nc3c(Cl)ccc4c3OCO4)c12",
        "std_free_energy": -5.964127540588379,
        "relative_population": 0.8896446207285388
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]