[
  {
    "molid": "mol21092",
    "smiles": "Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ncnc2c1c(-c1cccc(OC[C@]34CC[C@H](CC3)O4)c1)cn2[C@H]1C[C@@H](C[NH+]2CC[S+]([O-])CC2)C1",
        "std_free_energy": -5.980360984802246,
        "relative_population": 0.9149547936036527
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Nc1nc[nH+]c2c1c(-c1cccc(OC[C@]34CC[C@H](CC3)O4)c1)cn2[C@H]1C[C@@H](C[NH+]2CC[S+]([O-])CC2)C1",
        "std_free_energy": -0.9912415742874146,
        "relative_population": 0.4877617937428027
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]c1ncnc2c1c(-c1cccc(OC[C@]34CC[C@H](CC3)O4)c1)cn2[C@H]1C[C@@H](C[NH+]2CC[S+]([O-])CC2)C1",
        "std_free_energy": 0.026147328317165375,
        "relative_population": 0.17634428632033192
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "Nc1[nH+]cnc2c1c(-c1cccc(OC[C@]34CC[C@H](CC3)O4)c1)cn2[C@H]1C[C@@H](C[NH+]2CC[S+]([O-])CC2)C1",
        "std_free_energy": -0.6182085275650024,
        "relative_population": 0.3358934888979708
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]