[
  {
    "molid": "mol20045",
    "smiles": "Nc1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1OCCO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1OCCO",
        "std_free_energy": -6.083028793334961,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(Cn2c(-c3ccc(Oc4cnc[nH+]c4)cc3)ccc2-c2ccccc2Cl)ccc1OCCO",
        "std_free_energy": -1.8363072872161865,
        "relative_population": 0.1361982255020991
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1[nH+]c(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1OCCO",
        "std_free_energy": -2.8076698780059814,
        "relative_population": 0.35977324421059464
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1OCCO",
        "std_free_energy": -3.1448287963867188,
        "relative_population": 0.5040285302873062
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]