[
  {
    "molid": "mol32902",
    "smiles": "CCCN1CC(C)N(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)CC1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCN1C[C@@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C",
        "std_free_energy": -4.352640151977539,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC[NH+]1C[C@@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C",
        "std_free_energy": -8.289617538452148,
        "relative_population": 0.625345166278266
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCN1C[C@@H](C)[NH+]([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C",
        "std_free_energy": -7.775972366333008,
        "relative_population": 0.37415067522662615
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCC[NH+]1C[C@@H](C)[NH+]([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C",
        "std_free_energy": -0.4525718092918396,
        "relative_population": 0.9246202737718222
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.11,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]