[
  {
    "molid": "SM24",
    "smiles": "COc1ccc(-c2oc3ncnc(NCCO)c3c2-c2ccc(OC)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-c2oc3ncnc(NCCO)c3c2-c2ccc(OC)cc2)cc1",
        "std_free_energy": -7.028716087341309,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(-c2oc3ncnc([NH2+]CCO)c3c2-c2ccc(OC)cc2)cc1",
        "std_free_energy": 0.3760603070259094,
        "relative_population": 0.3311348683928707
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(-c2oc3nc[nH+]c(NCCO)c3c2-c2ccc(OC)cc2)cc1",
        "std_free_energy": 0.22640828788280487,
        "relative_population": 0.384589975822989
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(-c2oc3[nH+]cnc(NCCO)c3c2-c2ccc(OC)cc2)cc1",
        "std_free_energy": 0.5286434292793274,
        "relative_population": 0.2842751557841402
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "SAMPL6"
      }
    ]
  }
]