[
  {
    "molid": "mol17639",
    "smiles": "CCC(c1ccccc1)N(CC)c1ncc(O)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@@H](c1ccccc1)N(CC)c1ncc(O)cn1",
        "std_free_energy": -6.6201019287109375,
        "relative_population": 0.9694745369609898
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@@H](c1ccccc1)N(CC)c1ncc(O)c[nH+]1",
        "std_free_energy": 0.5736840963363647,
        "relative_population": 0.5765360250491259
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[C@@H](c1ccccc1)[NH+](CC)c1ncc(O)cn1",
        "std_free_energy": 0.8822969198226929,
        "relative_population": 0.42344557926721155
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]