[
  {
    "molid": "mol19876",
    "smiles": "COc1ccc(CCNCC(O)COc2ccc(CCc3nc(-c4cccs4)c[nH]3)cc2)cc1OC",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(CCc3nc(-c4cccs4)c[nH]3)cc2)cc1OC",
        "std_free_energy": -8.625147819519043,
        "relative_population": 0.7704875546219851
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(CCNC[C@@H](O)COc2ccc(CCc3[nH]cc(-c4cccs4)[nH+]3)cc2)cc1OC",
        "std_free_energy": -7.414081573486328,
        "relative_population": 0.22951244537801485
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(CCc3[nH]cc(-c4cccs4)[nH+]3)cc2)cc1OC",
        "std_free_energy": -6.084367752075195,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.45,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]