[
  {
    "molid": "mol21043",
    "smiles": "Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1O",
        "std_free_energy": -4.177372932434082,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3ccc[nH+]c3[C@@H](O)C2)C[C@H]1O",
        "std_free_energy": -5.695822715759277,
        "relative_population": 0.05564241188593041
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccccc1[C@@H]1CC[NH+](C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1O",
        "std_free_energy": -8.527381896972656,
        "relative_population": 0.9443575881140696
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]