[
  {
    "molid": "mol17606",
    "smiles": "COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCC(=O)N(C)C)C(C)C)C(C)C)ccc1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCC(=O)N(C)C)C(C)C)C(C)C)ccc1OC",
        "std_free_energy": -3.433701515197754,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COCCCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@H](C(=O)NCCC(=O)N(C)C)C(C)C)C(C)C)ccc1OC",
        "std_free_energy": -8.621618270874023,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COCCCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H]([OH2+])C[C@H](C(=O)NCCC(=O)N(C)C)C(C)C)C(C)C)ccc1OC",
        "std_free_energy": 2.296081781387329,
        "relative_population": 0.6576669322787942
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COCCCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@H](C(=O)NCCC(=[OH+])N(C)C)C(C)C)C(C)C)ccc1OC",
        "std_free_energy": 2.9761879444122314,
        "relative_population": 0.3331498731336451
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]