[
  {
    "molid": "mol17605",
    "smiles": "COCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCN2CCOCC2)C(C)C)C(C)C)ccc1OC",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COCCCCc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@H](C(=O)NCCN2CCOCC2)C(C)C)C(C)C)ccc1OC",
        "std_free_energy": -9.220382690429688,
        "relative_population": 0.9438739440732928
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC[NH+]2CCOCC2)C(C)C)C(C)C)ccc1OC",
        "std_free_energy": -6.3979902267456055,
        "relative_population": 0.056126055926707115
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COCCCCc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@H](C(=O)NCC[NH+]2CCOCC2)C(C)C)C(C)C)ccc1OC",
        "std_free_energy": -8.74061393737793,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.01,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]