[
  {
    "molid": "mol16115",
    "smiles": "S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1",
        "std_free_energy": -7.038038730621338,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2[nH+]cnc3c2oc2ccccc23)CC1",
        "std_free_energy": 0.5607028603553772,
        "relative_population": 0.21814298244668462
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "S=C(NCc1ccc2c(c1)OCO2)N1CC[NH+](c2ncnc3c2oc2ccccc23)CC1",
        "std_free_energy": -0.2662859261035919,
        "relative_population": 0.498767231526542
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2nc[nH+]c3c2oc2ccccc23)CC1",
        "std_free_energy": 0.3000894784927368,
        "relative_population": 0.28308978602677326
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]